Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417776/Gau-29229.inp" -scrdir="/scratch/webmo-13362/417776/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29230. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 (S)-ethylmethylphenylamine --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 14 B15 2 A14 3 D13 0 H 14 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.4583 B2 1.40401 B3 1.35129 B4 1.34288 B5 1.33934 B6 1.33934 B7 1.35105 B8 1.10151 B9 1.10407 B10 1.10416 B11 1.10427 B12 1.10135 B13 1.45211 B14 1.11503 B15 1.11419 B16 1.11433 B17 1.53611 B18 1.11414 B19 1.1147 B20 1.11343 B21 1.11417 B22 1.11579 A1 114.39348 A2 123.71021 A3 122.73409 A4 120.33852 A5 118.63586 A6 115.16781 A7 120.65254 A8 120.16409 A9 120.60831 A10 119.51647 A11 121.56914 A12 116.80937 A13 111.17687 A14 112.12546 A15 110.18338 A16 113.56482 A17 111.55084 A18 110.84553 A19 111.95105 A20 111.62283 A21 109.11812 D1 130.61809 D2 -179.97668 D3 -0.26002 D4 -0.28076 D5 0.6904 D6 178.22402 D7 179.68904 D8 179.93361 D9 179.79742 D10 179.96514 D11 -5.33792 D12 -56.14419 D13 67.63515 D14 -172.52968 D15 -63.1161 D16 60.66001 D17 -179.9414 D18 -60.34999 D19 61.29529 D20 175.28944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4583 estimate D2E/DX2 ! ! R2 R(1,18) 1.5361 estimate D2E/DX2 ! ! R3 R(1,22) 1.1142 estimate D2E/DX2 ! ! R4 R(1,23) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.404 estimate D2E/DX2 ! ! R6 R(2,14) 1.4521 estimate D2E/DX2 ! ! R7 R(3,4) 1.3513 estimate D2E/DX2 ! ! R8 R(3,8) 1.351 estimate D2E/DX2 ! ! R9 R(4,5) 1.3429 estimate D2E/DX2 ! ! R10 R(4,13) 1.1014 estimate D2E/DX2 ! ! R11 R(5,6) 1.3393 estimate D2E/DX2 ! ! R12 R(5,12) 1.1043 estimate D2E/DX2 ! ! R13 R(6,7) 1.3393 estimate D2E/DX2 ! ! R14 R(6,11) 1.1042 estimate D2E/DX2 ! ! R15 R(7,8) 1.3421 estimate D2E/DX2 ! ! R16 R(7,10) 1.1041 estimate D2E/DX2 ! ! R17 R(8,9) 1.1015 estimate D2E/DX2 ! ! R18 R(14,15) 1.115 estimate D2E/DX2 ! ! R19 R(14,16) 1.1142 estimate D2E/DX2 ! ! R20 R(14,17) 1.1143 estimate D2E/DX2 ! ! R21 R(18,19) 1.1141 estimate D2E/DX2 ! ! R22 R(18,20) 1.1147 estimate D2E/DX2 ! ! R23 R(18,21) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,18) 113.5648 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.6228 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.1181 estimate D2E/DX2 ! ! A4 A(18,1,22) 109.5259 estimate D2E/DX2 ! ! A5 A(18,1,23) 108.8318 estimate D2E/DX2 ! ! A6 A(22,1,23) 103.6794 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3935 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.4532 estimate D2E/DX2 ! ! A9 A(3,2,14) 116.8094 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.7102 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.1186 estimate D2E/DX2 ! ! A12 A(4,3,8) 115.1678 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.7341 estimate D2E/DX2 ! ! A14 A(3,4,13) 121.5691 estimate D2E/DX2 ! ! A15 A(5,4,13) 115.6931 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3385 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.145 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.5165 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.6359 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.7545 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.6083 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0667 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.7677 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.1641 estimate D2E/DX2 ! ! A25 A(3,8,7) 123.0528 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.6525 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.2854 estimate D2E/DX2 ! ! A28 A(2,14,15) 111.1769 estimate D2E/DX2 ! ! A29 A(2,14,16) 112.1255 estimate D2E/DX2 ! ! A30 A(2,14,17) 110.1834 estimate D2E/DX2 ! ! A31 A(15,14,16) 110.1337 estimate D2E/DX2 ! ! A32 A(15,14,17) 105.326 estimate D2E/DX2 ! ! A33 A(16,14,17) 107.6151 estimate D2E/DX2 ! ! A34 A(1,18,19) 111.5508 estimate D2E/DX2 ! ! A35 A(1,18,20) 110.8455 estimate D2E/DX2 ! ! A36 A(1,18,21) 111.951 estimate D2E/DX2 ! ! A37 A(19,18,20) 107.2155 estimate D2E/DX2 ! ! A38 A(19,18,21) 107.8859 estimate D2E/DX2 ! ! A39 A(20,18,21) 107.1582 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -63.1161 estimate D2E/DX2 ! ! D2 D(18,1,2,14) 74.324 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 61.2953 estimate D2E/DX2 ! ! D4 D(22,1,2,14) -161.2646 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 175.2894 estimate D2E/DX2 ! ! D6 D(23,1,2,14) -47.2705 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 60.66 estimate D2E/DX2 ! ! D8 D(2,1,18,20) -179.9414 estimate D2E/DX2 ! ! D9 D(2,1,18,21) -60.35 estimate D2E/DX2 ! ! D10 D(22,1,18,19) -64.8767 estimate D2E/DX2 ! ! D11 D(22,1,18,20) 54.5219 estimate D2E/DX2 ! ! D12 D(22,1,18,21) 174.1133 estimate D2E/DX2 ! ! D13 D(23,1,18,19) -177.586 estimate D2E/DX2 ! ! D14 D(23,1,18,20) -58.1874 estimate D2E/DX2 ! ! D15 D(23,1,18,21) 61.404 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 130.6181 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -50.0871 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -5.3379 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 173.9568 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 167.4992 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -68.7215 estimate D2E/DX2 ! ! D22 D(1,2,14,17) 51.1137 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -56.1442 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 67.6352 estimate D2E/DX2 ! ! D25 D(3,2,14,17) -172.5297 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -179.9767 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -0.7019 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 0.6904 estimate D2E/DX2 ! ! D29 D(8,3,4,13) 179.9651 estimate D2E/DX2 ! ! D30 D(2,3,8,7) -179.9766 estimate D2E/DX2 ! ! D31 D(2,3,8,9) -1.1278 estimate D2E/DX2 ! ! D32 D(4,3,8,7) -0.6248 estimate D2E/DX2 ! ! D33 D(4,3,8,9) 178.224 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.26 estimate D2E/DX2 ! ! D35 D(3,4,5,12) 179.6613 estimate D2E/DX2 ! ! D36 D(13,4,5,6) -179.5743 estimate D2E/DX2 ! ! D37 D(13,4,5,12) 0.347 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.2808 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.8685 estimate D2E/DX2 ! ! D40 D(12,5,6,7) 179.7974 estimate D2E/DX2 ! ! D41 D(12,5,6,11) 0.2096 estimate D2E/DX2 ! ! D42 D(5,6,7,8) 0.3452 estimate D2E/DX2 ! ! D43 D(5,6,7,10) -179.22 estimate D2E/DX2 ! ! D44 D(11,6,7,8) 179.9336 estimate D2E/DX2 ! ! D45 D(11,6,7,10) 0.3684 estimate D2E/DX2 ! ! D46 D(6,7,8,3) 0.1256 estimate D2E/DX2 ! ! D47 D(6,7,8,9) -178.7699 estimate D2E/DX2 ! ! D48 D(10,7,8,3) 179.689 estimate D2E/DX2 ! ! D49 D(10,7,8,9) 0.7935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 121 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 7 0 0.000000 0.000000 1.458303 3 6 0 1.278676 0.000000 2.038160 4 6 0 1.659454 0.853250 3.014358 5 6 0 2.888577 0.836184 3.555007 6 6 0 3.799027 -0.052952 3.137451 7 6 0 3.454564 -0.922202 2.178497 8 6 0 2.221078 -0.887162 1.650660 9 1 0 1.997963 -1.643451 0.881526 10 1 0 4.186307 -1.671617 1.829372 11 1 0 4.810959 -0.074502 3.578703 12 1 0 3.155961 1.557411 4.347318 13 1 0 0.974674 1.620091 3.409341 14 6 0 -0.981219 0.901012 2.036244 15 1 0 -1.108041 0.711925 3.127778 16 1 0 -0.724076 1.970645 1.859640 17 1 0 -1.984139 0.716662 1.586915 18 6 0 0.636681 1.255841 -0.614117 19 1 0 1.703797 1.363008 -0.312319 20 1 0 0.611817 1.209154 -1.727565 21 1 0 0.101054 2.184118 -0.312235 22 1 0 0.497474 -0.908478 -0.410567 23 1 0 -1.050683 -0.086577 -0.365438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458303 0.000000 3 C 2.406057 1.404011 0.000000 4 C 3.545162 2.429636 1.351291 0.000000 5 C 4.656303 3.665958 2.364701 1.342883 0.000000 6 C 4.927373 4.153908 2.750166 2.326828 1.339342 7 C 4.186922 3.647348 2.367412 2.659570 2.303702 8 C 2.906015 2.399426 1.351049 2.281255 2.653679 9 H 2.733107 2.650558 2.134504 3.301071 3.753569 10 H 4.864779 4.522960 3.360390 3.763526 3.309228 11 H 5.996498 5.258039 3.854328 3.333345 2.127314 12 H 5.593281 4.553243 3.358859 2.124184 1.104273 13 H 3.898499 2.716843 2.144120 1.101355 2.073344 14 C 2.433290 1.452112 2.432890 2.816406 4.157664 15 H 3.393757 2.126438 2.718551 2.773422 4.021308 16 H 2.804637 2.137475 2.815373 2.874572 4.148799 17 H 2.639831 2.113516 3.370932 3.915612 5.256523 18 C 1.536112 2.505478 3.003975 3.791302 4.756968 19 H 2.204146 2.809950 2.750140 3.365798 4.078904 20 H 2.195645 3.462099 4.010916 4.869296 5.764401 21 H 2.208636 2.813430 3.417824 3.907178 4.954066 22 H 1.114171 2.136700 2.726146 4.022933 4.948433 23 H 1.115785 2.106529 3.348238 4.432961 5.633751 6 7 8 9 10 6 C 0.000000 7 C 1.339344 0.000000 8 C 2.323010 1.342135 0.000000 9 H 3.295863 2.079427 1.101508 0.000000 10 H 2.116868 1.104065 2.123543 2.384965 0.000000 11 H 1.104162 2.125790 3.329451 4.201108 2.449719 12 H 2.114375 3.307783 3.757912 4.857796 4.222356 13 H 3.293929 3.758735 3.306478 4.252961 4.862740 14 C 4.997345 4.797970 3.687946 4.084506 5.776205 15 H 4.966332 4.938509 3.977686 4.498967 5.949559 16 H 5.117246 5.092275 4.109095 4.629027 6.113825 17 H 6.036678 5.710983 4.501129 4.682397 6.620957 18 C 5.078152 4.525818 3.497427 3.534958 5.209654 19 H 4.277364 3.806774 3.030533 3.248167 4.467510 20 H 5.951437 5.280266 4.289134 4.106837 5.807549 21 H 5.529902 5.205669 4.216660 4.435494 6.011860 22 H 4.921443 3.930371 2.686991 2.112145 4.382602 23 H 5.982563 5.240909 3.925559 3.643216 5.895389 11 12 13 14 15 11 H 0.000000 12 H 2.448046 0.000000 13 H 4.197310 2.375235 0.000000 14 C 6.072902 4.784159 2.495594 0.000000 15 H 5.988018 4.514846 2.289486 1.115027 0.000000 16 H 6.146090 4.627525 2.325987 1.114193 1.827561 17 H 7.125062 5.894685 3.590542 1.114329 1.772520 18 C 6.064169 5.572571 4.054026 3.125366 4.164334 19 H 5.182754 4.884546 3.801114 3.597013 4.490502 20 H 6.887456 6.595313 5.166076 4.098655 5.174892 21 H 6.513368 5.606839 3.864125 2.886699 3.932296 22 H 5.934302 5.982109 4.605765 3.383440 4.209901 23 H 7.065072 6.527528 4.611263 2.597736 3.583776 16 17 18 19 20 16 H 0.000000 17 H 1.798502 0.000000 18 C 2.912400 3.464672 0.000000 19 H 3.313789 4.198300 1.114138 0.000000 20 H 3.902886 4.238787 1.114705 1.794161 0.000000 21 H 2.333120 3.179344 1.113430 1.800835 1.792929 22 H 3.864631 3.576229 2.178323 2.573813 2.496383 23 H 3.047918 2.308292 2.170513 3.113082 2.509625 21 22 23 21 H 0.000000 22 H 3.119450 0.000000 23 H 2.546642 1.753382 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073538 -0.838189 -0.260470 2 7 0 1.247373 0.292968 -0.666155 3 6 0 -0.113466 0.161145 -0.346802 4 6 0 -0.833101 1.118499 0.278967 5 6 0 -2.134538 0.971336 0.575516 6 6 0 -2.779779 -0.155711 0.248001 7 6 0 -2.101872 -1.123209 -0.383056 8 6 0 -0.801205 -0.956257 -0.668921 9 1 0 -0.310163 -1.782286 -1.207321 10 1 0 -2.618543 -2.054756 -0.673283 11 1 0 -3.850296 -0.283148 0.486594 12 1 0 -2.680238 1.779865 1.093117 13 1 0 -0.377450 2.071881 0.589494 14 6 0 1.860848 1.581805 -0.399364 15 1 0 1.313647 2.403421 -0.917827 16 1 0 1.929833 1.795884 0.691891 17 1 0 2.894681 1.608785 -0.814320 18 6 0 2.114700 -1.054629 1.259760 19 1 0 1.099878 -1.259016 1.671666 20 1 0 2.757865 -1.927413 1.518896 21 1 0 2.529321 -0.170668 1.794950 22 1 0 1.754560 -1.780437 -0.762266 23 1 0 3.114545 -0.681631 -0.630295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5389424 0.9841858 0.8449617 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.8360276135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 3.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.505445418 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0083 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33646 -10.21648 -10.21193 -10.20377 -10.17868 Alpha occ. eigenvalues -- -10.16905 -10.16886 -10.16498 -10.16481 -10.16181 Alpha occ. eigenvalues -- -0.94156 -0.86016 -0.75584 -0.74777 -0.73340 Alpha occ. eigenvalues -- -0.67310 -0.62339 -0.59472 -0.56818 -0.52361 Alpha occ. eigenvalues -- -0.47695 -0.46937 -0.45688 -0.43394 -0.42503 Alpha occ. eigenvalues -- -0.40833 -0.40445 -0.39069 -0.37701 -0.37131 Alpha occ. eigenvalues -- -0.36378 -0.34466 -0.33885 -0.32292 -0.27580 Alpha occ. eigenvalues -- -0.24711 -0.19462 Alpha virt. eigenvalues -- 0.01992 0.02955 0.08095 0.09745 0.11716 Alpha virt. eigenvalues -- 0.12402 0.13899 0.15180 0.16069 0.16393 Alpha virt. eigenvalues -- 0.16920 0.18148 0.19201 0.19705 0.20869 Alpha virt. eigenvalues -- 0.21737 0.23561 0.25457 0.26266 0.29911 Alpha virt. eigenvalues -- 0.34039 0.35677 0.37930 0.38965 0.46821 Alpha virt. eigenvalues -- 0.50799 0.51521 0.52831 0.53229 0.55456 Alpha virt. eigenvalues -- 0.57782 0.58218 0.60015 0.60802 0.62083 Alpha virt. eigenvalues -- 0.62540 0.63760 0.64002 0.64244 0.65257 Alpha virt. eigenvalues -- 0.66050 0.68405 0.69303 0.72621 0.75402 Alpha virt. eigenvalues -- 0.78692 0.80453 0.81461 0.82325 0.83303 Alpha virt. eigenvalues -- 0.83901 0.84981 0.85756 0.87498 0.89199 Alpha virt. eigenvalues -- 0.90703 0.91173 0.92425 0.95061 0.96805 Alpha virt. eigenvalues -- 0.97916 0.99373 0.99947 1.02297 1.03534 Alpha virt. eigenvalues -- 1.07531 1.08570 1.13356 1.14344 1.21904 Alpha virt. eigenvalues -- 1.22995 1.23686 1.25074 1.32318 1.34920 Alpha virt. eigenvalues -- 1.36920 1.43710 1.43823 1.48798 1.50447 Alpha virt. eigenvalues -- 1.52553 1.52688 1.54790 1.62584 1.64351 Alpha virt. eigenvalues -- 1.71719 1.75279 1.81657 1.85233 1.87060 Alpha virt. eigenvalues -- 1.89216 1.91742 1.92791 1.97045 1.98838 Alpha virt. eigenvalues -- 2.00847 2.02150 2.05158 2.07601 2.12499 Alpha virt. eigenvalues -- 2.14801 2.17664 2.18947 2.22304 2.23191 Alpha virt. eigenvalues -- 2.24448 2.27062 2.28716 2.29721 2.34016 Alpha virt. eigenvalues -- 2.34729 2.37459 2.38579 2.42449 2.51445 Alpha virt. eigenvalues -- 2.58473 2.61379 2.62583 2.64376 2.68806 Alpha virt. eigenvalues -- 2.74379 2.79304 2.83058 2.84981 2.87790 Alpha virt. eigenvalues -- 2.94239 2.99200 3.23085 3.57835 4.11065 Alpha virt. eigenvalues -- 4.14057 4.14663 4.20206 4.23487 4.32680 Alpha virt. eigenvalues -- 4.36838 4.40862 4.47625 4.77308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907261 0.335076 -0.041614 0.003776 -0.000147 -0.000000 2 N 0.335076 6.942247 0.302252 -0.087956 0.007464 0.000406 3 C -0.041614 0.302252 4.494686 0.537738 -0.003968 -0.044979 4 C 0.003776 -0.087956 0.537738 5.054831 0.532016 -0.038644 5 C -0.000147 0.007464 -0.003968 0.532016 4.834039 0.579316 6 C -0.000000 0.000406 -0.044979 -0.038644 0.579316 4.829685 7 C 0.000352 0.005713 -0.011893 -0.058241 -0.028538 0.572251 8 C -0.009264 -0.076995 0.543636 -0.068829 -0.056937 -0.040237 9 H 0.001013 -0.008629 -0.047300 0.008181 0.000703 0.006556 10 H 0.000007 -0.000136 0.004203 0.001188 0.005755 -0.046446 11 H -0.000000 0.000009 0.001386 0.005710 -0.044895 0.353127 12 H 0.000003 -0.000131 0.003751 -0.039269 0.353104 -0.045667 13 H 0.000111 -0.014789 -0.045603 0.350348 -0.049636 0.006303 14 C -0.061722 0.321836 -0.050253 -0.010127 0.000077 0.000001 15 H 0.004804 -0.033981 -0.004760 0.003901 0.000278 -0.000013 16 H -0.003304 -0.053068 -0.003917 0.004115 -0.000235 -0.000008 17 H -0.004342 -0.036226 0.003255 0.000446 0.000000 0.000000 18 C 0.351062 -0.069913 -0.003145 0.001480 0.000001 0.000021 19 H -0.033400 -0.007155 0.008014 0.001094 -0.000150 -0.000023 20 H -0.023466 0.004540 0.000125 -0.000019 0.000001 0.000000 21 H -0.033637 -0.002848 -0.000946 -0.000020 -0.000002 -0.000002 22 H 0.379425 -0.034275 -0.011862 -0.000613 0.000025 -0.000004 23 H 0.374819 -0.037984 0.005209 -0.000169 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000352 -0.009264 0.001013 0.000007 -0.000000 0.000003 2 N 0.005713 -0.076995 -0.008629 -0.000136 0.000009 -0.000131 3 C -0.011893 0.543636 -0.047300 0.004203 0.001386 0.003751 4 C -0.058241 -0.068829 0.008181 0.001188 0.005710 -0.039269 5 C -0.028538 -0.056937 0.000703 0.005755 -0.044895 0.353104 6 C 0.572251 -0.040237 0.006556 -0.046446 0.353127 -0.045667 7 C 4.817120 0.557873 -0.045230 0.353760 -0.045791 0.005680 8 C 0.557873 5.001366 0.345097 -0.039989 0.005653 0.001244 9 H -0.045230 0.345097 0.627664 -0.009001 -0.000258 0.000025 10 H 0.353760 -0.039989 -0.009001 0.619043 -0.007244 -0.000278 11 H -0.045791 0.005653 -0.000258 -0.007244 0.626804 -0.007264 12 H 0.005680 0.001244 0.000025 -0.000278 -0.007264 0.619057 13 H 0.000895 0.007016 -0.000234 0.000025 -0.000261 -0.008748 14 C -0.000118 0.006877 -0.000047 0.000003 -0.000000 -0.000007 15 H -0.000021 -0.000152 0.000000 0.000000 0.000000 -0.000004 16 H 0.000010 -0.000042 0.000017 -0.000000 0.000000 0.000008 17 H 0.000003 -0.000141 -0.000015 -0.000000 -0.000000 -0.000000 18 C -0.000210 -0.001840 0.000379 -0.000005 0.000000 -0.000001 19 H -0.000127 0.002623 0.000076 -0.000003 -0.000000 -0.000002 20 H -0.000004 -0.000107 -0.000018 0.000000 -0.000000 -0.000000 21 H 0.000014 0.000196 -0.000003 0.000000 0.000000 0.000000 22 H 0.000301 0.004661 0.002960 0.000007 -0.000000 0.000000 23 H -0.000009 0.000113 -0.000186 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000111 -0.061722 0.004804 -0.003304 -0.004342 0.351062 2 N -0.014789 0.321836 -0.033981 -0.053068 -0.036226 -0.069913 3 C -0.045603 -0.050253 -0.004760 -0.003917 0.003255 -0.003145 4 C 0.350348 -0.010127 0.003901 0.004115 0.000446 0.001480 5 C -0.049636 0.000077 0.000278 -0.000235 0.000000 0.000001 6 C 0.006303 0.000001 -0.000013 -0.000008 0.000000 0.000021 7 C 0.000895 -0.000118 -0.000021 0.000010 0.000003 -0.000210 8 C 0.007016 0.006877 -0.000152 -0.000042 -0.000141 -0.001840 9 H -0.000234 -0.000047 0.000000 0.000017 -0.000015 0.000379 10 H 0.000025 0.000003 0.000000 -0.000000 -0.000000 -0.000005 11 H -0.000261 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.008748 -0.000007 -0.000004 0.000008 -0.000000 -0.000001 13 H 0.627552 0.008114 -0.000185 0.002536 -0.000069 -0.000052 14 C 0.008114 4.995618 0.375000 0.355182 0.374269 -0.004670 15 H -0.000185 0.375000 0.561626 -0.041622 -0.025607 -0.000191 16 H 0.002536 0.355182 -0.041622 0.639410 -0.041779 0.006301 17 H -0.000069 0.374269 -0.025607 -0.041779 0.574539 -0.001299 18 C -0.000052 -0.004670 -0.000191 0.006301 -0.001299 5.164798 19 H 0.000025 -0.000269 -0.000020 0.000521 0.000012 0.377685 20 H 0.000000 0.000026 0.000004 -0.000332 0.000011 0.355983 21 H -0.000052 0.002580 -0.000062 0.002229 0.000186 0.374984 22 H -0.000014 0.005700 -0.000138 -0.000415 0.000304 -0.052305 23 H -0.000012 -0.005835 0.000211 -0.001179 0.006396 -0.049437 19 20 21 22 23 1 C -0.033400 -0.023466 -0.033637 0.379425 0.374819 2 N -0.007155 0.004540 -0.002848 -0.034275 -0.037984 3 C 0.008014 0.000125 -0.000946 -0.011862 0.005209 4 C 0.001094 -0.000019 -0.000020 -0.000613 -0.000169 5 C -0.000150 0.000001 -0.000002 0.000025 0.000004 6 C -0.000023 0.000000 -0.000002 -0.000004 0.000000 7 C -0.000127 -0.000004 0.000014 0.000301 -0.000009 8 C 0.002623 -0.000107 0.000196 0.004661 0.000113 9 H 0.000076 -0.000018 -0.000003 0.002960 -0.000186 10 H -0.000003 0.000000 0.000000 0.000007 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000025 0.000000 -0.000052 -0.000014 -0.000012 14 C -0.000269 0.000026 0.002580 0.005700 -0.005835 15 H -0.000020 0.000004 -0.000062 -0.000138 0.000211 16 H 0.000521 -0.000332 0.002229 -0.000415 -0.001179 17 H 0.000012 0.000011 0.000186 0.000304 0.006396 18 C 0.377685 0.355983 0.374984 -0.052305 -0.049437 19 H 0.549717 -0.029276 -0.030481 -0.004530 0.004589 20 H -0.029276 0.583288 -0.029067 -0.000216 -0.000524 21 H -0.030481 -0.029067 0.571685 0.004472 -0.004431 22 H -0.004530 -0.000216 0.004472 0.590778 -0.033563 23 H 0.004589 -0.000524 -0.004431 -0.033563 0.604194 Mulliken charges: 1 1 C -0.146811 2 N -0.455456 3 C 0.365987 4 C -0.200937 5 C -0.128278 6 C -0.131643 7 C -0.123790 8 C -0.181822 9 H 0.118250 10 H 0.119111 11 H 0.113025 12 H 0.118498 13 H 0.116733 14 C -0.312235 15 H 0.160932 16 H 0.135570 17 H 0.150057 18 C -0.449627 19 H 0.161079 20 H 0.139052 21 H 0.145205 22 H 0.149304 23 H 0.137794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.140287 2 N -0.455456 3 C 0.365987 4 C -0.084204 5 C -0.009780 6 C -0.018617 7 C -0.004679 8 C -0.063571 14 C 0.134324 18 C -0.004291 Electronic spatial extent (au): = 1518.3037 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0637 Y= 0.0581 Z= 0.4554 Tot= 1.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8754 YY= -57.1493 ZZ= -63.9203 XY= 0.7327 XZ= -0.7568 YZ= 1.7794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4396 YY= 2.1657 ZZ= -4.6053 XY= 0.7327 XZ= -0.7568 YZ= 1.7794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0307 YYY= 1.5408 ZZZ= 0.5652 XYY= 1.6621 XXY= -1.1383 XXZ= 2.0266 XZZ= 2.1587 YZZ= 0.4493 YYZ= -2.6217 XYZ= -3.5368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1293.7199 YYYY= -477.3127 ZZZZ= -249.4353 XXXY= 9.4371 XXXZ= -22.9720 YYYX= 2.7646 YYYZ= 6.1752 ZZZX= -0.5140 ZZZY= 1.6959 XXYY= -293.0181 XXZZ= -272.9580 YYZZ= -117.8182 XXYZ= 6.8578 YYXZ= -3.5635 ZZXY= -0.1998 N-N= 5.278360276135D+02 E-N=-1.994932615422D+03 KE= 4.021833453799D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008675209 -0.005803471 -0.020446717 2 7 -0.009043766 -0.004499026 -0.000667537 3 6 -0.037116713 0.001485097 -0.012314413 4 6 -0.047903644 0.054978495 0.030349971 5 6 0.017779969 0.039921555 0.047271332 6 6 0.069066280 0.000370852 0.031451347 7 6 0.040583289 -0.043801877 -0.022046101 8 6 -0.009699432 -0.055362195 -0.054838097 9 1 -0.002077948 0.007215483 0.005522528 10 1 -0.008111046 0.006142140 0.001850481 11 1 -0.009216737 0.000468812 -0.003979663 12 1 -0.004509835 -0.005738810 -0.007396810 13 1 0.002420128 -0.007630200 -0.006482281 14 6 -0.012957699 0.003636143 0.004201504 15 1 0.005771596 0.003732595 -0.012166479 16 1 -0.004614761 -0.005138657 0.005991515 17 1 0.012383166 0.000523821 0.001287226 18 6 0.006493597 0.009651963 -0.009752341 19 1 -0.011682025 -0.001476914 -0.002451869 20 1 -0.000412924 0.000028459 0.011004540 21 1 0.005280155 -0.009417571 -0.002641620 22 1 -0.002822794 0.009372063 0.008551038 23 1 0.009066352 0.001341245 0.007702444 ------------------------------------------------------------------- Cartesian Forces: Max 0.069066280 RMS 0.021057310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065376358 RMS 0.014981240 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00921 0.01002 0.01639 0.02241 Eigenvalues --- 0.02376 0.02752 0.02784 0.02796 0.02834 Eigenvalues --- 0.02866 0.02872 0.02880 0.02891 0.03917 Eigenvalues --- 0.05314 0.05402 0.05461 0.07115 0.07547 Eigenvalues --- 0.09658 0.13048 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19407 0.20965 Eigenvalues --- 0.21848 0.22000 0.22000 0.23453 0.24998 Eigenvalues --- 0.28866 0.31995 0.32074 0.32107 0.32146 Eigenvalues --- 0.32160 0.32162 0.32166 0.32240 0.33214 Eigenvalues --- 0.33226 0.33237 0.33516 0.33533 0.37178 Eigenvalues --- 0.37970 0.44962 0.49498 0.49947 0.55223 Eigenvalues --- 0.56263 0.56646 0.57226 RFO step: Lambda=-4.53564336D-02 EMin= 2.88256849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07718078 RMS(Int)= 0.00111184 Iteration 2 RMS(Cart)= 0.00162791 RMS(Int)= 0.00014151 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00014150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75579 0.00803 0.00000 0.01926 0.01926 2.77505 R2 2.90283 0.00041 0.00000 0.00123 0.00123 2.90406 R3 2.10548 -0.01205 0.00000 -0.03284 -0.03284 2.07263 R4 2.10853 -0.01116 0.00000 -0.03056 -0.03056 2.07797 R5 2.65320 0.01409 0.00000 0.02847 0.02847 2.68166 R6 2.74409 0.00104 0.00000 0.00245 0.00245 2.74655 R7 2.55357 0.06032 0.00000 0.10150 0.10152 2.65509 R8 2.55311 0.06185 0.00000 0.10396 0.10398 2.65710 R9 2.53768 0.05924 0.00000 0.09697 0.09697 2.63465 R10 2.08126 -0.00914 0.00000 -0.02402 -0.02402 2.05724 R11 2.53099 0.06222 0.00000 0.10080 0.10078 2.63177 R12 2.08677 -0.01015 0.00000 -0.02688 -0.02688 2.05989 R13 2.53099 0.06538 0.00000 0.10588 0.10586 2.63686 R14 2.08656 -0.01005 0.00000 -0.02660 -0.02660 2.05996 R15 2.53627 0.05631 0.00000 0.09188 0.09188 2.62815 R16 2.08638 -0.01013 0.00000 -0.02682 -0.02682 2.05956 R17 2.08155 -0.00839 0.00000 -0.02205 -0.02205 2.05950 R18 2.10710 -0.01320 0.00000 -0.03606 -0.03606 2.07104 R19 2.10552 -0.00695 0.00000 -0.01893 -0.01893 2.08659 R20 2.10578 -0.01175 0.00000 -0.03203 -0.03203 2.07374 R21 2.10542 -0.01200 0.00000 -0.03268 -0.03268 2.07273 R22 2.10649 -0.01098 0.00000 -0.02998 -0.02998 2.07651 R23 2.10408 -0.01111 0.00000 -0.03020 -0.03020 2.07387 A1 1.98208 0.01140 0.00000 0.04208 0.04224 2.02432 A2 1.94819 -0.00619 0.00000 -0.03250 -0.03268 1.91551 A3 1.90447 -0.00585 0.00000 -0.02904 -0.02937 1.87510 A4 1.91159 -0.00209 0.00000 -0.00250 -0.00217 1.90941 A5 1.89947 -0.00120 0.00000 0.00384 0.00410 1.90357 A6 1.80955 0.00317 0.00000 0.01605 0.01558 1.82513 A7 1.99654 0.00714 0.00000 0.03658 0.03652 2.03307 A8 1.98013 -0.00314 0.00000 -0.00524 -0.00562 1.97451 A9 2.03871 -0.00213 0.00000 -0.00188 -0.00227 2.03643 A10 2.15915 -0.00486 0.00000 -0.01622 -0.01627 2.14288 A11 2.11392 -0.00453 0.00000 -0.01509 -0.01514 2.09878 A12 2.01006 0.00938 0.00000 0.03118 0.03120 2.04126 A13 2.14211 -0.00593 0.00000 -0.02225 -0.02223 2.11988 A14 2.12178 -0.00196 0.00000 -0.01284 -0.01286 2.10893 A15 2.01923 0.00789 0.00000 0.03513 0.03512 2.05435 A16 2.10030 0.00136 0.00000 0.00640 0.00638 2.10668 A17 2.09693 -0.00302 0.00000 -0.01458 -0.01457 2.08235 A18 2.08596 0.00165 0.00000 0.00818 0.00819 2.09414 A19 2.07059 -0.00044 0.00000 0.00011 0.00007 2.07066 A20 2.10756 -0.00002 0.00000 -0.00123 -0.00121 2.10636 A21 2.10501 0.00046 0.00000 0.00112 0.00114 2.10615 A22 2.09556 0.00214 0.00000 0.00919 0.00918 2.10474 A23 2.09034 0.00109 0.00000 0.00595 0.00596 2.09630 A24 2.09726 -0.00324 0.00000 -0.01516 -0.01515 2.08211 A25 2.14768 -0.00652 0.00000 -0.02462 -0.02459 2.12308 A26 2.10578 -0.00096 0.00000 -0.00827 -0.00828 2.09751 A27 2.02956 0.00748 0.00000 0.03285 0.03284 2.06240 A28 1.94040 -0.00372 0.00000 -0.01987 -0.01985 1.92056 A29 1.95696 0.00869 0.00000 0.04187 0.04208 1.99904 A30 1.92306 -0.00557 0.00000 -0.02498 -0.02498 1.89808 A31 1.92220 -0.00412 0.00000 -0.02381 -0.02360 1.89860 A32 1.83829 0.00486 0.00000 0.02448 0.02428 1.86257 A33 1.87824 -0.00038 0.00000 0.00141 0.00158 1.87981 A34 1.94693 -0.00079 0.00000 -0.00387 -0.00388 1.94305 A35 1.93462 -0.00066 0.00000 -0.00270 -0.00270 1.93192 A36 1.95391 -0.00024 0.00000 -0.00168 -0.00169 1.95223 A37 1.87126 0.00099 0.00000 0.00575 0.00575 1.87702 A38 1.88296 0.00035 0.00000 0.00078 0.00077 1.88373 A39 1.87026 0.00048 0.00000 0.00235 0.00235 1.87261 D1 -1.10158 -0.00060 0.00000 -0.01855 -0.01867 -1.12025 D2 1.29720 0.00055 0.00000 0.01402 0.01412 1.31132 D3 1.06980 0.00053 0.00000 -0.01512 -0.01562 1.05418 D4 -2.81460 0.00168 0.00000 0.01745 0.01717 -2.79742 D5 3.05938 -0.00251 0.00000 -0.03083 -0.03055 3.02883 D6 -0.82503 -0.00136 0.00000 0.00174 0.00225 -0.82278 D7 1.05872 -0.00037 0.00000 -0.00385 -0.00389 1.05483 D8 -3.14057 -0.00008 0.00000 -0.00095 -0.00099 -3.14156 D9 -1.05331 -0.00008 0.00000 -0.00093 -0.00097 -1.05427 D10 -1.13231 0.00095 0.00000 0.00965 0.00957 -1.12274 D11 0.95159 0.00123 0.00000 0.01254 0.01247 0.96406 D12 3.03885 0.00123 0.00000 0.01257 0.01249 3.05134 D13 -3.09946 -0.00108 0.00000 -0.01003 -0.00991 -3.10937 D14 -1.01556 -0.00079 0.00000 -0.00713 -0.00702 -1.02258 D15 1.07170 -0.00079 0.00000 -0.00711 -0.00700 1.06471 D16 2.27972 0.00135 0.00000 0.03026 0.03029 2.31001 D17 -0.87419 0.00045 0.00000 0.01672 0.01700 -0.85719 D18 -0.09316 0.00041 0.00000 -0.00277 -0.00305 -0.09621 D19 3.03612 -0.00049 0.00000 -0.01630 -0.01634 3.01978 D20 2.92341 -0.00205 0.00000 -0.02093 -0.02062 2.90280 D21 -1.19942 -0.00381 0.00000 -0.03603 -0.03589 -1.23530 D22 0.89210 -0.00237 0.00000 -0.02372 -0.02372 0.86839 D23 -0.97990 0.00326 0.00000 0.02963 0.02964 -0.95026 D24 1.18046 0.00150 0.00000 0.01453 0.01437 1.19482 D25 -3.01121 0.00294 0.00000 0.02684 0.02654 -2.98467 D26 -3.14119 -0.00113 0.00000 -0.01575 -0.01576 3.12624 D27 -0.01225 -0.00079 0.00000 -0.01147 -0.01156 -0.02381 D28 0.01205 -0.00019 0.00000 -0.00267 -0.00259 0.00946 D29 3.14098 0.00014 0.00000 0.00160 0.00160 -3.14060 D30 -3.14119 0.00082 0.00000 0.01141 0.01148 -3.12971 D31 -0.01968 0.00070 0.00000 0.00967 0.00976 -0.00992 D32 -0.01091 -0.00009 0.00000 -0.00131 -0.00136 -0.01226 D33 3.11060 -0.00021 0.00000 -0.00305 -0.00307 3.10753 D34 -0.00454 0.00038 0.00000 0.00490 0.00486 0.00032 D35 3.13568 0.00015 0.00000 0.00192 0.00190 3.13758 D36 -3.13416 0.00013 0.00000 0.00116 0.00110 -3.13306 D37 0.00606 -0.00010 0.00000 -0.00182 -0.00186 0.00420 D38 -0.00490 -0.00018 0.00000 -0.00266 -0.00272 -0.00762 D39 -3.13930 -0.00022 0.00000 -0.00295 -0.00298 3.14091 D40 3.13806 0.00006 0.00000 0.00032 0.00028 3.13833 D41 0.00366 0.00002 0.00000 0.00003 0.00002 0.00368 D42 0.00603 -0.00009 0.00000 -0.00115 -0.00117 0.00486 D43 -3.12798 0.00008 0.00000 0.00127 0.00130 -3.12668 D44 3.14043 -0.00006 0.00000 -0.00087 -0.00092 3.13952 D45 0.00643 0.00012 0.00000 0.00155 0.00155 0.00798 D46 0.00219 0.00019 0.00000 0.00310 0.00312 0.00531 D47 -3.12012 0.00039 0.00000 0.00518 0.00522 -3.11490 D48 3.13617 0.00003 0.00000 0.00076 0.00076 3.13693 D49 0.01385 0.00023 0.00000 0.00284 0.00287 0.01672 Item Value Threshold Converged? Maximum Force 0.065376 0.000450 NO RMS Force 0.014981 0.000300 NO Maximum Displacement 0.297296 0.001800 NO RMS Displacement 0.076952 0.001200 NO Predicted change in Energy=-2.486001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027197 0.029754 -0.030581 2 7 0 0.009244 0.032703 1.437459 3 6 0 1.294585 0.017623 2.038661 4 6 0 1.657631 0.888447 3.079779 5 6 0 2.922952 0.837641 3.663020 6 6 0 3.870644 -0.084787 3.226512 7 6 0 3.524886 -0.963716 2.199392 8 6 0 2.261200 -0.914066 1.620740 9 1 0 2.024647 -1.635619 0.838974 10 1 0 4.243268 -1.704524 1.848742 11 1 0 4.860089 -0.123824 3.682315 12 1 0 3.168648 1.532547 4.466104 13 1 0 0.957701 1.633920 3.453301 14 6 0 -0.978612 0.918061 2.031329 15 1 0 -1.077471 0.706074 3.102025 16 1 0 -0.767975 1.993961 1.899909 17 1 0 -1.955945 0.711407 1.577073 18 6 0 0.573340 1.264109 -0.721494 19 1 0 1.633922 1.385766 -0.469641 20 1 0 0.500851 1.171224 -1.814001 21 1 0 0.050629 2.186215 -0.437098 22 1 0 0.461776 -0.875035 -0.411649 23 1 0 -1.078910 -0.075524 -0.333840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468495 0.000000 3 C 2.455406 1.419075 0.000000 4 C 3.640102 2.479253 1.405014 0.000000 5 C 4.795701 3.753764 2.441834 1.394198 0.000000 6 C 5.080841 4.257338 2.838584 2.422012 1.392671 7 C 4.310111 3.732712 2.441947 2.773488 2.397795 8 C 2.975638 2.449749 1.406075 2.396277 2.770794 9 H 2.782024 2.683902 2.169205 3.395117 3.859948 10 H 4.977595 4.595006 3.420028 3.863221 3.390788 11 H 6.139605 5.347390 3.928667 3.412254 2.162704 12 H 5.717691 4.626452 3.420466 2.149403 1.090048 13 H 3.959900 2.743554 2.174193 1.088646 2.130787 14 C 2.438392 1.453410 2.445049 2.837235 4.229785 15 H 3.372492 2.098847 2.689118 2.741265 4.041708 16 H 2.851956 2.159737 2.859950 2.915102 4.250715 17 H 2.601782 2.083771 3.355644 3.917576 5.307612 18 C 1.536763 2.548655 3.113258 3.970704 4.992646 19 H 2.188803 2.847348 2.877246 3.584170 4.363591 20 H 2.182287 3.479927 4.099245 5.036585 5.997967 21 H 2.195823 2.855396 3.518466 4.078613 5.184579 22 H 1.096791 2.109022 2.737595 4.090234 5.059009 23 H 1.099613 2.081655 3.357218 4.480033 5.729193 6 7 8 9 10 6 C 0.000000 7 C 1.395364 0.000000 8 C 2.420024 1.390757 0.000000 9 H 3.393099 2.133754 1.089842 0.000000 10 H 2.158853 1.089873 2.146020 2.438578 0.000000 11 H 1.090083 2.165005 3.410102 4.290670 2.498214 12 H 2.155262 3.390607 3.860760 4.949958 4.299304 13 H 3.389782 3.861404 3.398473 4.320065 4.951239 14 C 5.094060 4.883731 3.744550 4.118562 5.846308 15 H 5.012464 4.978417 3.995720 4.497562 5.974275 16 H 5.253366 5.221705 4.208379 4.700869 6.228480 17 H 6.107677 5.764793 4.519777 4.679576 6.658887 18 C 5.317752 4.712367 3.616542 3.598579 5.374688 19 H 4.563661 4.027351 3.170552 3.315706 4.661918 20 H 6.191917 5.459861 4.386879 4.151939 5.974219 21 H 5.759514 5.379927 4.328171 4.486817 6.159638 22 H 5.047880 4.025922 2.714785 2.141288 4.482980 23 H 6.097071 5.329267 3.959781 3.666259 5.978535 11 12 13 14 15 11 H 0.000000 12 H 2.493764 0.000000 13 H 4.286111 2.433995 0.000000 14 C 6.156436 4.848245 2.506744 0.000000 15 H 6.023295 4.535779 2.264115 1.095947 0.000000 16 H 6.271929 4.721786 2.349599 1.104174 1.788721 17 H 7.182477 5.939885 3.586167 1.097377 1.759893 18 C 6.300485 5.806794 4.208730 3.179047 4.201889 19 H 5.470444 5.170929 3.988525 3.646770 4.535463 20 H 7.133694 6.832818 5.307284 4.127888 5.184088 21 H 6.740679 5.847283 4.032743 2.959845 3.998601 22 H 6.055578 6.075860 4.634505 3.355302 4.149107 23 H 7.169626 6.608109 4.627356 2.567352 3.523643 16 17 18 19 20 16 H 0.000000 17 H 1.777763 0.000000 18 C 3.033738 3.462106 0.000000 19 H 3.428378 4.186997 1.096843 0.000000 20 H 4.009980 4.212678 1.098842 1.771208 0.000000 21 H 2.483681 3.202855 1.097446 1.774428 1.768832 22 H 3.884163 3.509585 2.164344 2.547255 2.480986 23 H 3.060896 2.245003 2.162134 3.084359 2.498180 21 22 23 21 H 0.000000 22 H 3.088841 0.000000 23 H 2.530214 1.737522 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141128 -0.798849 -0.263472 2 7 0 1.254184 0.305247 -0.651776 3 6 0 -0.119907 0.156293 -0.330124 4 6 0 -0.870364 1.169859 0.289200 5 6 0 -2.224074 1.000599 0.576617 6 6 0 -2.875998 -0.187513 0.255808 7 6 0 -2.148809 -1.202104 -0.367765 8 6 0 -0.799275 -1.030624 -0.656826 9 1 0 -0.275756 -1.838787 -1.167273 10 1 0 -2.638426 -2.136384 -0.642027 11 1 0 -3.934284 -0.319770 0.481244 12 1 0 -2.771798 1.808842 1.061330 13 1 0 -0.407980 2.115045 0.568439 14 6 0 1.839717 1.615604 -0.422611 15 1 0 1.256352 2.383812 -0.942844 16 1 0 1.930411 1.897639 0.641076 17 1 0 2.846157 1.633598 -0.859635 18 6 0 2.276273 -1.055041 1.245746 19 1 0 1.307842 -1.304319 1.696373 20 1 0 2.957079 -1.896017 1.437357 21 1 0 2.679862 -0.181752 1.773829 22 1 0 1.823760 -1.722369 -0.762808 23 1 0 3.135340 -0.585609 -0.682066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4572631 0.9331157 0.7958214 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 516.9571266459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.43D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999943 0.003851 -0.004811 -0.008742 Ang= 1.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.528557291 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003035587 -0.004116745 -0.007104606 2 7 0.004885817 0.003957611 0.000613817 3 6 -0.002389913 -0.000058139 -0.000907512 4 6 -0.004421974 0.006245370 0.004493065 5 6 0.002179735 -0.001069172 0.001546532 6 6 0.003857403 0.000482998 0.002519668 7 6 0.000755274 -0.000573543 -0.000284178 8 6 0.001634269 -0.006745181 -0.006080454 9 1 -0.000824993 0.002496474 0.001672994 10 1 -0.001462013 0.001180470 0.000359598 11 1 -0.002251267 0.000133512 -0.001110495 12 1 -0.000963643 -0.001003784 -0.001490479 13 1 0.000859336 -0.002160822 -0.002391945 14 6 -0.005202014 -0.001111935 0.001291300 15 1 0.001669552 0.001172192 -0.000806887 16 1 0.000332777 -0.000460193 0.001196619 17 1 0.001832118 0.000290708 -0.000524646 18 6 0.001620689 0.002183676 -0.000358953 19 1 -0.001172617 -0.000470349 0.000465684 20 1 -0.000662605 -0.001024010 0.001697243 21 1 0.000386216 -0.001029715 0.000281028 22 1 0.001361984 0.001258674 0.002381429 23 1 0.001011456 0.000421903 0.002541178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007104606 RMS 0.002480914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003440290 RMS 0.001187839 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.31D-02 DEPred=-2.49D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3126D-01 Trust test= 9.30D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00920 0.01002 0.01638 0.02117 Eigenvalues --- 0.02389 0.02750 0.02785 0.02798 0.02835 Eigenvalues --- 0.02866 0.02872 0.02880 0.02891 0.03731 Eigenvalues --- 0.05321 0.05348 0.05485 0.06964 0.07688 Eigenvalues --- 0.10035 0.13264 0.15900 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.19794 0.21392 Eigenvalues --- 0.21975 0.21999 0.22096 0.23307 0.24992 Eigenvalues --- 0.28864 0.31946 0.32074 0.32087 0.32137 Eigenvalues --- 0.32160 0.32163 0.32176 0.32246 0.33057 Eigenvalues --- 0.33219 0.33235 0.33451 0.33525 0.37195 Eigenvalues --- 0.37962 0.45097 0.50023 0.50175 0.55192 Eigenvalues --- 0.56492 0.57179 0.59375 RFO step: Lambda=-1.28846166D-03 EMin= 2.88256897D-03 Quartic linear search produced a step of 0.06778. Iteration 1 RMS(Cart)= 0.04993875 RMS(Int)= 0.00085338 Iteration 2 RMS(Cart)= 0.00141174 RMS(Int)= 0.00015995 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77505 0.00011 0.00131 -0.00076 0.00054 2.77560 R2 2.90406 -0.00114 0.00008 -0.00427 -0.00419 2.89987 R3 2.07263 -0.00126 -0.00223 -0.00231 -0.00454 2.06810 R4 2.07797 -0.00171 -0.00207 -0.00396 -0.00603 2.07194 R5 2.68166 -0.00344 0.00193 -0.00976 -0.00783 2.67383 R6 2.74655 0.00133 0.00017 0.00360 0.00377 2.75031 R7 2.65509 0.00192 0.00688 -0.00188 0.00501 2.66010 R8 2.65710 0.00298 0.00705 0.00003 0.00709 2.66419 R9 2.63465 0.00192 0.00657 -0.00193 0.00464 2.63929 R10 2.05724 -0.00285 -0.00163 -0.00769 -0.00932 2.04792 R11 2.63177 0.00107 0.00683 -0.00397 0.00285 2.63461 R12 2.05989 -0.00196 -0.00182 -0.00474 -0.00657 2.05333 R13 2.63686 0.00216 0.00718 -0.00225 0.00492 2.64178 R14 2.05996 -0.00251 -0.00180 -0.00654 -0.00834 2.05161 R15 2.62815 0.00067 0.00623 -0.00401 0.00222 2.63037 R16 2.05956 -0.00188 -0.00182 -0.00451 -0.00633 2.05324 R17 2.05950 -0.00267 -0.00149 -0.00724 -0.00873 2.05077 R18 2.07104 -0.00117 -0.00244 -0.00183 -0.00428 2.06676 R19 2.08659 -0.00053 -0.00128 -0.00068 -0.00196 2.08462 R20 2.07374 -0.00147 -0.00217 -0.00306 -0.00523 2.06851 R21 2.07273 -0.00108 -0.00222 -0.00173 -0.00394 2.06879 R22 2.07651 -0.00156 -0.00203 -0.00347 -0.00550 2.07101 R23 2.07387 -0.00098 -0.00205 -0.00152 -0.00357 2.07031 A1 2.02432 -0.00103 0.00286 -0.01239 -0.00956 2.01476 A2 1.91551 -0.00077 -0.00222 -0.01428 -0.01657 1.89894 A3 1.87510 -0.00088 -0.00199 -0.00892 -0.01086 1.86424 A4 1.90941 0.00066 -0.00015 0.00360 0.00323 1.91264 A5 1.90357 0.00136 0.00028 0.01465 0.01485 1.91842 A6 1.82513 0.00085 0.00106 0.02106 0.02190 1.84703 A7 2.03307 -0.00016 0.00248 0.01167 0.01322 2.04628 A8 1.97451 0.00134 -0.00038 0.02031 0.01907 1.99358 A9 2.03643 -0.00019 -0.00015 0.01371 0.01260 2.04903 A10 2.14288 -0.00083 -0.00110 -0.00330 -0.00447 2.13842 A11 2.09878 -0.00171 -0.00103 -0.00710 -0.00819 2.09059 A12 2.04126 0.00252 0.00211 0.01000 0.01208 2.05334 A13 2.11988 -0.00223 -0.00151 -0.00867 -0.01018 2.10970 A14 2.10893 -0.00060 -0.00087 -0.00566 -0.00654 2.10239 A15 2.05435 0.00282 0.00238 0.01438 0.01675 2.07109 A16 2.10668 0.00087 0.00043 0.00369 0.00410 2.11078 A17 2.08235 -0.00103 -0.00099 -0.00518 -0.00617 2.07618 A18 2.09414 0.00016 0.00056 0.00147 0.00202 2.09617 A19 2.07066 0.00013 0.00000 -0.00006 -0.00008 2.07058 A20 2.10636 -0.00005 -0.00008 0.00018 0.00011 2.10647 A21 2.10615 -0.00008 0.00008 -0.00010 -0.00002 2.10613 A22 2.10474 0.00080 0.00062 0.00311 0.00372 2.10846 A23 2.09630 -0.00005 0.00040 0.00020 0.00061 2.09690 A24 2.08211 -0.00075 -0.00103 -0.00334 -0.00437 2.07774 A25 2.12308 -0.00210 -0.00167 -0.00802 -0.00967 2.11341 A26 2.09751 -0.00059 -0.00056 -0.00571 -0.00627 2.09123 A27 2.06240 0.00268 0.00223 0.01370 0.01592 2.07832 A28 1.92056 -0.00054 -0.00135 -0.00356 -0.00493 1.91562 A29 1.99904 0.00023 0.00285 -0.00357 -0.00073 1.99831 A30 1.89808 -0.00074 -0.00169 0.00009 -0.00160 1.89648 A31 1.89860 -0.00087 -0.00160 -0.01088 -0.01252 1.88608 A32 1.86257 0.00160 0.00165 0.01511 0.01675 1.87931 A33 1.87981 0.00047 0.00011 0.00451 0.00463 1.88444 A34 1.94305 -0.00059 -0.00026 -0.00369 -0.00397 1.93908 A35 1.93192 -0.00167 -0.00018 -0.01059 -0.01079 1.92113 A36 1.95223 -0.00024 -0.00011 -0.00179 -0.00192 1.95031 A37 1.87702 0.00125 0.00039 0.00855 0.00892 1.88593 A38 1.88373 0.00039 0.00005 0.00195 0.00200 1.88573 A39 1.87261 0.00102 0.00016 0.00661 0.00675 1.87937 D1 -1.12025 -0.00058 -0.00127 -0.05455 -0.05596 -1.17622 D2 1.31132 0.00061 0.00096 0.00831 0.00934 1.32066 D3 1.05418 -0.00112 -0.00106 -0.07124 -0.07236 0.98183 D4 -2.79742 0.00007 0.00116 -0.00838 -0.00706 -2.80448 D5 3.02883 -0.00097 -0.00207 -0.05831 -0.06049 2.96834 D6 -0.82278 0.00022 0.00015 0.00455 0.00481 -0.81797 D7 1.05483 -0.00018 -0.00026 -0.00049 -0.00074 1.05409 D8 -3.14156 -0.00010 -0.00007 0.00082 0.00077 -3.14079 D9 -1.05427 -0.00010 -0.00007 0.00084 0.00079 -1.05348 D10 -1.12274 0.00109 0.00065 0.02530 0.02601 -1.09673 D11 0.96406 0.00117 0.00085 0.02661 0.02752 0.99158 D12 3.05134 0.00117 0.00085 0.02663 0.02754 3.07888 D13 -3.10937 -0.00099 -0.00067 -0.00948 -0.01023 -3.11960 D14 -1.02258 -0.00092 -0.00048 -0.00817 -0.00871 -1.03129 D15 1.06471 -0.00092 -0.00047 -0.00815 -0.00869 1.05601 D16 2.31001 0.00182 0.00205 0.08407 0.08604 2.39605 D17 -0.85719 0.00139 0.00115 0.06526 0.06651 -0.79068 D18 -0.09621 -0.00004 -0.00021 0.01630 0.01599 -0.08022 D19 3.01978 -0.00046 -0.00111 -0.00251 -0.00354 3.01624 D20 2.90280 0.00018 -0.00140 -0.02711 -0.02859 2.87420 D21 -1.23530 -0.00123 -0.00243 -0.04684 -0.04933 -1.28464 D22 0.86839 -0.00101 -0.00161 -0.04335 -0.04504 0.82334 D23 -0.95026 0.00138 0.00201 0.03501 0.03709 -0.91318 D24 1.19482 -0.00002 0.00097 0.01527 0.01634 1.21117 D25 -2.98467 0.00019 0.00180 0.01877 0.02063 -2.96404 D26 3.12624 -0.00077 -0.00107 -0.02910 -0.03018 3.09606 D27 -0.02381 -0.00059 -0.00078 -0.02286 -0.02373 -0.04754 D28 0.00946 -0.00031 -0.00018 -0.01065 -0.01077 -0.00131 D29 -3.14060 -0.00013 0.00011 -0.00440 -0.00431 3.13827 D30 -3.12971 0.00052 0.00078 0.02022 0.02103 -3.10868 D31 -0.00992 0.00050 0.00066 0.01900 0.01971 0.00979 D32 -0.01226 0.00008 -0.00009 0.00231 0.00221 -0.01005 D33 3.10753 0.00005 -0.00021 0.00109 0.00089 3.10842 D34 0.00032 0.00034 0.00033 0.01163 0.01191 0.01223 D35 3.13758 0.00014 0.00013 0.00465 0.00475 -3.14085 D36 -3.13306 0.00017 0.00007 0.00566 0.00567 -3.12739 D37 0.00420 -0.00003 -0.00013 -0.00132 -0.00148 0.00271 D38 -0.00762 -0.00010 -0.00018 -0.00370 -0.00395 -0.01157 D39 3.14091 -0.00017 -0.00020 -0.00604 -0.00628 3.13463 D40 3.13833 0.00011 0.00002 0.00334 0.00331 -3.14154 D41 0.00368 0.00003 0.00000 0.00100 0.00098 0.00466 D42 0.00486 -0.00014 -0.00008 -0.00459 -0.00468 0.00018 D43 -3.12668 -0.00002 0.00009 -0.00035 -0.00024 -3.12692 D44 3.13952 -0.00006 -0.00006 -0.00224 -0.00235 3.13717 D45 0.00798 0.00006 0.00010 0.00199 0.00209 0.01007 D46 0.00531 0.00013 0.00021 0.00522 0.00546 0.01077 D47 -3.11490 0.00019 0.00035 0.00664 0.00703 -3.10787 D48 3.13693 0.00002 0.00005 0.00103 0.00109 3.13802 D49 0.01672 0.00008 0.00019 0.00246 0.00267 0.01938 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.141734 0.001800 NO RMS Displacement 0.049702 0.001200 NO Predicted change in Energy=-6.855722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020214 0.019610 -0.033976 2 7 0 0.035154 0.081757 1.432446 3 6 0 1.315579 0.055341 2.033977 4 6 0 1.664254 0.894810 3.108799 5 6 0 2.920511 0.802514 3.712078 6 6 0 3.868502 -0.113048 3.257335 7 6 0 3.532416 -0.951141 2.190115 8 6 0 2.277962 -0.875173 1.591737 9 1 0 2.035521 -1.560617 0.786074 10 1 0 4.247608 -1.683045 1.824937 11 1 0 4.846136 -0.176952 3.725119 12 1 0 3.156476 1.465445 4.540017 13 1 0 0.960344 1.628717 3.483403 14 6 0 -0.968653 0.948610 2.031723 15 1 0 -1.046689 0.738863 3.102265 16 1 0 -0.774181 2.027374 1.907799 17 1 0 -1.939550 0.726144 1.577805 18 6 0 0.539532 1.245903 -0.767269 19 1 0 1.596333 1.400463 -0.526901 20 1 0 0.454424 1.107351 -1.851069 21 1 0 -0.005309 2.159426 -0.504827 22 1 0 0.505601 -0.879819 -0.368988 23 1 0 -1.071853 -0.130175 -0.305569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468782 0.000000 3 C 2.462123 1.414929 0.000000 4 C 3.671573 2.474911 1.407667 0.000000 5 C 4.826357 3.747198 2.439282 1.396655 0.000000 6 C 5.096316 4.250026 2.835908 2.428281 1.394178 7 C 4.302338 3.724483 2.439621 2.782363 2.401272 8 C 2.953844 2.443619 1.409828 2.410593 2.779092 9 H 2.719494 2.667706 2.164925 3.400296 3.863818 10 H 4.956703 4.584031 3.415038 3.868767 3.391237 11 H 6.152300 5.335619 3.921576 3.413634 2.160453 12 H 5.753539 4.616735 3.414313 2.144932 1.086573 13 H 3.990322 2.730473 2.168533 1.083714 2.139430 14 C 2.455543 1.455403 2.452683 2.845205 4.239167 15 H 3.377422 2.095344 2.681185 2.715433 4.014300 16 H 2.893108 2.160188 2.876096 2.944668 4.290274 17 H 2.604013 2.082264 3.354689 3.919158 5.308592 18 C 1.534545 2.539366 3.141125 4.051194 5.092170 19 H 2.182419 2.831131 2.906247 3.671323 4.481064 20 H 2.170320 3.465415 4.116053 5.109712 6.092874 21 H 2.191058 2.841016 3.552104 4.176721 5.308854 22 H 1.094389 2.095498 2.702745 4.072689 5.031613 23 H 1.096423 2.071491 3.347794 4.493861 5.740241 6 7 8 9 10 6 C 0.000000 7 C 1.397968 0.000000 8 C 2.425875 1.391934 0.000000 9 H 3.400353 2.140907 1.085220 0.000000 10 H 2.158790 1.086526 2.141622 2.446948 0.000000 11 H 1.085668 2.163670 3.410917 4.295587 2.497448 12 H 2.154970 3.391646 3.865571 4.950321 4.298281 13 H 3.397387 3.865723 3.403525 4.313170 4.952210 14 C 5.101697 4.888125 3.749705 4.107667 5.846175 15 H 4.990882 4.965514 3.992507 4.489139 5.960435 16 H 5.287453 5.243856 4.223772 4.693226 6.244393 17 H 6.103977 5.755920 4.511299 4.653741 6.644261 18 C 5.396871 4.746627 3.617459 3.539408 5.389629 19 H 4.666252 4.081744 3.183043 3.268758 4.697704 20 H 6.264271 5.481112 4.371339 4.070926 5.973908 21 H 5.858704 5.427139 4.337938 4.435102 6.187059 22 H 5.004724 3.964303 2.643052 2.034283 4.411473 23 H 6.091115 5.301105 3.921231 3.590769 5.936929 11 12 13 14 15 11 H 0.000000 12 H 2.493287 0.000000 13 H 4.291649 2.442558 0.000000 14 C 6.160054 4.855446 2.508176 0.000000 15 H 5.996003 4.501295 2.228292 1.093683 0.000000 16 H 6.304734 4.763864 2.376979 1.103136 1.777996 17 H 7.174405 5.940602 3.585432 1.094611 1.766731 18 C 6.383800 5.921476 4.288570 3.193331 4.212657 19 H 5.579349 5.302068 4.066831 3.651011 4.538075 20 H 7.213213 6.948043 5.383713 4.138408 5.188896 21 H 6.847455 5.994077 4.137646 2.971228 4.014173 22 H 6.007993 6.051920 4.619573 3.358570 4.132714 23 H 7.160393 6.626045 4.645409 2.576308 3.516986 16 17 18 19 20 16 H 0.000000 17 H 1.777690 0.000000 18 C 3.080995 3.451865 0.000000 19 H 3.455448 4.169768 1.094757 0.000000 20 H 4.060173 4.199240 1.095930 1.772933 0.000000 21 H 2.535620 3.183229 1.095560 1.772504 1.769345 22 H 3.908116 3.513956 2.162979 2.532651 2.479522 23 H 3.105257 2.243497 2.168714 3.084000 2.499913 21 22 23 21 H 0.000000 22 H 3.084881 0.000000 23 H 2.533671 1.747670 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145978 -0.783798 -0.294995 2 7 0 1.238998 0.327020 -0.612473 3 6 0 -0.128953 0.157869 -0.292904 4 6 0 -0.900917 1.178445 0.293629 5 6 0 -2.262112 0.992821 0.545298 6 6 0 -2.890323 -0.212778 0.236082 7 6 0 -2.132537 -1.233011 -0.346324 8 6 0 -0.778447 -1.051817 -0.612953 9 1 0 -0.224176 -1.850910 -1.094550 10 1 0 -2.600284 -2.177626 -0.609863 11 1 0 -3.947268 -0.354985 0.439354 12 1 0 -2.828396 1.801836 0.998573 13 1 0 -0.447303 2.125688 0.560840 14 6 0 1.816608 1.646981 -0.406886 15 1 0 1.204192 2.400903 -0.909571 16 1 0 1.920756 1.940894 0.651262 17 1 0 2.811444 1.668846 -0.862952 18 6 0 2.351674 -1.059985 1.200411 19 1 0 1.405190 -1.314794 1.687989 20 1 0 3.040977 -1.901101 1.336231 21 1 0 2.777753 -0.193669 1.718296 22 1 0 1.780476 -1.689643 -0.788493 23 1 0 3.107832 -0.552957 -0.767956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4687118 0.9299489 0.7839393 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 516.3807412480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 -0.001809 -0.002467 -0.005910 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529358814 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001415524 -0.002345790 0.000074375 2 7 0.003467003 0.003975515 0.001455425 3 6 -0.003652004 -0.001498000 -0.001063546 4 6 0.000085752 -0.000145166 0.001067153 5 6 0.000239398 -0.001202278 -0.001161317 6 6 -0.000800625 0.000450116 0.000104853 7 6 -0.001460433 0.000706287 0.000166759 8 6 0.002712190 -0.000430803 -0.000149766 9 1 0.000408156 0.000089085 0.000308686 10 1 0.000435835 -0.000284101 -0.000124044 11 1 0.000301137 -0.000044671 0.000137194 12 1 0.000116191 0.000308648 0.000395815 13 1 -0.000156213 0.000327974 -0.000403182 14 6 -0.000082380 -0.001153774 -0.000469397 15 1 0.000003524 -0.000059706 0.000279008 16 1 0.000309059 0.000366619 0.000083862 17 1 0.000091425 0.000111289 -0.000334408 18 6 -0.000119505 0.000358059 -0.000152201 19 1 0.000139503 -0.000263086 0.000295606 20 1 0.000012766 0.000076344 -0.000391697 21 1 -0.000188676 0.000015057 0.000236996 22 1 -0.000409719 0.000618373 -0.000244362 23 1 -0.000036860 0.000024009 -0.000111812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975515 RMS 0.001033625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003177589 RMS 0.000639500 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-04 DEPred=-6.86D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.1041D-01 Trust test= 1.17D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00895 0.00987 0.01357 0.01741 Eigenvalues --- 0.02402 0.02716 0.02789 0.02799 0.02840 Eigenvalues --- 0.02866 0.02873 0.02880 0.02891 0.03863 Eigenvalues --- 0.05295 0.05417 0.05561 0.07011 0.07641 Eigenvalues --- 0.10072 0.13160 0.15390 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16201 0.20498 0.21716 Eigenvalues --- 0.21999 0.22111 0.22284 0.23473 0.27155 Eigenvalues --- 0.28990 0.31958 0.32050 0.32087 0.32130 Eigenvalues --- 0.32158 0.32163 0.32225 0.32491 0.33216 Eigenvalues --- 0.33230 0.33384 0.33495 0.35097 0.37215 Eigenvalues --- 0.38641 0.44469 0.49977 0.50116 0.55047 Eigenvalues --- 0.56413 0.57126 0.60987 RFO step: Lambda=-3.54677244D-04 EMin= 2.88192480D-03 Quartic linear search produced a step of 0.18022. Iteration 1 RMS(Cart)= 0.03897082 RMS(Int)= 0.00038214 Iteration 2 RMS(Cart)= 0.00082557 RMS(Int)= 0.00011415 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77560 0.00043 0.00010 0.00152 0.00162 2.77722 R2 2.89987 0.00010 -0.00076 0.00018 -0.00057 2.89930 R3 2.06810 -0.00063 -0.00082 -0.00276 -0.00358 2.06452 R4 2.07194 0.00006 -0.00109 -0.00033 -0.00141 2.07052 R5 2.67383 -0.00188 -0.00141 -0.00511 -0.00652 2.66731 R6 2.75031 -0.00084 0.00068 -0.00237 -0.00169 2.74862 R7 2.66010 0.00027 0.00090 0.00166 0.00256 2.66267 R8 2.66419 0.00174 0.00128 0.00497 0.00625 2.67044 R9 2.63929 -0.00036 0.00084 0.00008 0.00091 2.64021 R10 2.04792 0.00018 -0.00168 -0.00003 -0.00171 2.04621 R11 2.63461 -0.00112 0.00051 -0.00169 -0.00118 2.63343 R12 2.05333 0.00052 -0.00118 0.00126 0.00008 2.05341 R13 2.64178 -0.00040 0.00089 -0.00004 0.00084 2.64262 R14 2.05161 0.00033 -0.00150 0.00053 -0.00097 2.05064 R15 2.63037 -0.00090 0.00040 -0.00110 -0.00070 2.62967 R16 2.05324 0.00052 -0.00114 0.00129 0.00015 2.05339 R17 2.05077 -0.00038 -0.00157 -0.00194 -0.00351 2.04726 R18 2.06676 0.00028 -0.00077 0.00054 -0.00023 2.06654 R19 2.08462 0.00040 -0.00035 0.00122 0.00087 2.08549 R20 2.06851 0.00004 -0.00094 -0.00038 -0.00132 2.06719 R21 2.06879 0.00016 -0.00071 0.00014 -0.00057 2.06822 R22 2.07101 0.00038 -0.00099 0.00086 -0.00013 2.07087 R23 2.07031 0.00016 -0.00064 0.00018 -0.00046 2.06985 A1 2.01476 -0.00102 -0.00172 -0.00560 -0.00734 2.00742 A2 1.89894 0.00070 -0.00299 0.00589 0.00290 1.90184 A3 1.86424 0.00032 -0.00196 -0.00047 -0.00242 1.86182 A4 1.91264 0.00008 0.00058 0.00059 0.00113 1.91378 A5 1.91842 0.00017 0.00268 -0.00067 0.00197 1.92039 A6 1.84703 -0.00016 0.00395 0.00078 0.00469 1.85173 A7 2.04628 0.00263 0.00238 0.02219 0.02411 2.07039 A8 1.99358 -0.00136 0.00344 -0.00010 0.00267 1.99625 A9 2.04903 -0.00094 0.00227 0.00167 0.00322 2.05225 A10 2.13842 -0.00236 -0.00081 -0.01178 -0.01259 2.12582 A11 2.09059 0.00318 -0.00148 0.01387 0.01238 2.10297 A12 2.05334 -0.00082 0.00218 -0.00207 0.00010 2.05344 A13 2.10970 0.00022 -0.00183 0.00066 -0.00118 2.10853 A14 2.10239 -0.00040 -0.00118 -0.00329 -0.00447 2.09792 A15 2.07109 0.00018 0.00302 0.00262 0.00563 2.07672 A16 2.11078 0.00032 0.00074 0.00123 0.00197 2.11274 A17 2.07618 -0.00016 -0.00111 -0.00090 -0.00201 2.07417 A18 2.09617 -0.00017 0.00036 -0.00035 0.00002 2.09618 A19 2.07058 -0.00000 -0.00001 -0.00109 -0.00111 2.06947 A20 2.10647 0.00002 0.00002 0.00070 0.00072 2.10719 A21 2.10613 -0.00002 -0.00000 0.00039 0.00039 2.10653 A22 2.10846 0.00041 0.00067 0.00207 0.00273 2.11119 A23 2.09690 -0.00032 0.00011 -0.00168 -0.00157 2.09534 A24 2.07774 -0.00008 -0.00079 -0.00038 -0.00117 2.07657 A25 2.11341 -0.00012 -0.00174 -0.00076 -0.00251 2.11090 A26 2.09123 0.00043 -0.00113 0.00224 0.00111 2.09234 A27 2.07832 -0.00031 0.00287 -0.00156 0.00131 2.07963 A28 1.91562 0.00006 -0.00089 0.00021 -0.00068 1.91494 A29 1.99831 -0.00023 -0.00013 -0.00183 -0.00197 1.99634 A30 1.89648 -0.00015 -0.00029 -0.00111 -0.00140 1.89508 A31 1.88608 0.00001 -0.00226 -0.00135 -0.00362 1.88245 A32 1.87931 0.00021 0.00302 0.00378 0.00679 1.88611 A33 1.88444 0.00012 0.00083 0.00069 0.00152 1.88597 A34 1.93908 -0.00055 -0.00072 -0.00483 -0.00555 1.93353 A35 1.92113 0.00037 -0.00194 0.00299 0.00104 1.92217 A36 1.95031 -0.00031 -0.00035 -0.00268 -0.00303 1.94728 A37 1.88593 0.00014 0.00161 0.00208 0.00368 1.88962 A38 1.88573 0.00032 0.00036 0.00089 0.00123 1.88696 A39 1.87937 0.00006 0.00122 0.00186 0.00308 1.88244 D1 -1.17622 -0.00012 -0.01009 -0.02546 -0.03568 -1.21189 D2 1.32066 -0.00005 0.00168 0.00926 0.01108 1.33174 D3 0.98183 -0.00020 -0.01304 -0.02404 -0.03720 0.94463 D4 -2.80448 -0.00013 -0.00127 0.01069 0.00956 -2.79492 D5 2.96834 0.00010 -0.01090 -0.02053 -0.03158 2.93676 D6 -0.81797 0.00017 0.00087 0.01419 0.01518 -0.80279 D7 1.05409 0.00007 -0.00013 0.00405 0.00392 1.05801 D8 -3.14079 0.00013 0.00014 0.00550 0.00564 -3.13515 D9 -1.05348 0.00025 0.00014 0.00810 0.00824 -1.04525 D10 -1.09673 -0.00017 0.00469 -0.00014 0.00457 -1.09216 D11 0.99158 -0.00011 0.00496 0.00131 0.00628 0.99786 D12 3.07888 0.00001 0.00496 0.00391 0.00888 3.08776 D13 -3.11960 -0.00011 -0.00184 -0.00104 -0.00290 -3.12250 D14 -1.03129 -0.00005 -0.00157 0.00041 -0.00118 -1.03247 D15 1.05601 0.00007 -0.00157 0.00301 0.00142 1.05743 D16 2.39605 0.00033 0.01551 0.04399 0.05961 2.45566 D17 -0.79068 0.00035 0.01199 0.04441 0.05653 -0.73414 D18 -0.08022 0.00035 0.00288 0.00847 0.01122 -0.06900 D19 3.01624 0.00037 -0.00064 0.00889 0.00813 3.02438 D20 2.87420 -0.00080 -0.00515 -0.03934 -0.04439 2.82981 D21 -1.28464 -0.00091 -0.00889 -0.04222 -0.05100 -1.33564 D22 0.82334 -0.00101 -0.00812 -0.04336 -0.05137 0.77197 D23 -0.91318 0.00066 0.00668 0.00342 0.00999 -0.90318 D24 1.21117 0.00055 0.00295 0.00054 0.00338 1.21455 D25 -2.96404 0.00045 0.00372 -0.00060 0.00301 -2.96103 D26 3.09606 0.00000 -0.00544 -0.00439 -0.00981 3.08625 D27 -0.04754 -0.00016 -0.00428 -0.01007 -0.01434 -0.06188 D28 -0.00131 -0.00012 -0.00194 -0.00520 -0.00713 -0.00844 D29 3.13827 -0.00027 -0.00078 -0.01088 -0.01166 3.12662 D30 -3.10868 0.00017 0.00379 0.00583 0.00964 -3.09904 D31 0.00979 0.00006 0.00355 0.00186 0.00543 0.01522 D32 -0.01005 0.00014 0.00040 0.00595 0.00635 -0.00370 D33 3.10842 0.00003 0.00016 0.00198 0.00214 3.11056 D34 0.01223 0.00002 0.00215 0.00103 0.00317 0.01540 D35 -3.14085 -0.00001 0.00086 -0.00011 0.00074 -3.14011 D36 -3.12739 0.00018 0.00102 0.00662 0.00765 -3.11974 D37 0.00271 0.00015 -0.00027 0.00548 0.00522 0.00793 D38 -0.01157 0.00006 -0.00071 0.00256 0.00183 -0.00974 D39 3.13463 0.00000 -0.00113 0.00001 -0.00113 3.13350 D40 -3.14154 0.00009 0.00060 0.00372 0.00431 -3.13723 D41 0.00466 0.00003 0.00018 0.00116 0.00134 0.00600 D42 0.00018 -0.00005 -0.00084 -0.00184 -0.00269 -0.00251 D43 -3.12692 -0.00006 -0.00004 -0.00269 -0.00273 -3.12964 D44 3.13717 0.00001 -0.00042 0.00071 0.00028 3.13745 D45 0.01007 -0.00000 0.00038 -0.00014 0.00024 0.01031 D46 0.01077 -0.00006 0.00098 -0.00250 -0.00150 0.00926 D47 -3.10787 0.00004 0.00127 0.00140 0.00268 -3.10519 D48 3.13802 -0.00004 0.00020 -0.00167 -0.00147 3.13655 D49 0.01938 0.00006 0.00048 0.00222 0.00271 0.02210 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.120130 0.001800 NO RMS Displacement 0.039081 0.001200 NO Predicted change in Energy=-1.995155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032785 0.013910 -0.039629 2 7 0 0.057840 0.111739 1.423948 3 6 0 1.333213 0.066633 2.026993 4 6 0 1.664307 0.884142 3.125812 5 6 0 2.910396 0.776061 3.748368 6 6 0 3.866631 -0.128358 3.290517 7 6 0 3.550036 -0.939745 2.196453 8 6 0 2.307407 -0.852438 1.576210 9 1 0 2.080695 -1.518669 0.752554 10 1 0 4.273532 -1.661149 1.826530 11 1 0 4.835612 -0.202748 3.773319 12 1 0 3.131532 1.421443 4.594132 13 1 0 0.953929 1.612455 3.496482 14 6 0 -0.944228 0.973537 2.031204 15 1 0 -1.021139 0.753900 3.099719 16 1 0 -0.743652 2.053165 1.921229 17 1 0 -1.913080 0.759976 1.570382 18 6 0 0.502834 1.230576 -0.805616 19 1 0 1.564114 1.388817 -0.590021 20 1 0 0.390854 1.076117 -1.884741 21 1 0 -0.038781 2.144567 -0.539173 22 1 0 0.490743 -0.886852 -0.368401 23 1 0 -1.090105 -0.144719 -0.279242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469640 0.000000 3 C 2.477834 1.411479 0.000000 4 C 3.695599 2.464485 1.409024 0.000000 5 C 4.857172 3.739162 2.440067 1.397138 0.000000 6 C 5.129870 4.248366 2.837732 2.429509 1.393552 7 C 4.329680 3.727977 2.440455 2.783208 2.400328 8 C 2.972877 2.452218 1.413136 2.414654 2.780985 9 H 2.728214 2.683457 2.167051 3.402828 3.863819 10 H 4.983246 4.590998 3.416269 3.869715 3.389926 11 H 6.187633 5.333437 3.922884 3.414347 2.159895 12 H 5.784963 4.605754 3.414625 2.144156 1.086616 13 H 4.004127 2.711185 2.166292 1.082809 2.142607 14 C 2.457634 1.454509 2.451373 2.830303 4.224426 15 H 3.373416 2.093985 2.676947 2.688729 3.984746 16 H 2.916994 2.158427 2.875910 2.935286 4.280362 17 H 2.585394 2.079947 3.350767 3.902881 5.292429 18 C 1.534242 2.533924 3.173006 4.114021 5.171239 19 H 2.177931 2.820613 2.941131 3.751287 4.583620 20 H 2.170758 3.462419 4.148345 5.173411 6.178191 21 H 2.188442 2.827643 3.575665 4.233355 5.380842 22 H 1.092495 2.096927 2.712343 4.089401 5.056460 23 H 1.095674 2.069880 3.351993 4.498859 5.750955 6 7 8 9 10 6 C 0.000000 7 C 1.398413 0.000000 8 C 2.427822 1.391564 0.000000 9 H 3.400557 2.139850 1.083361 0.000000 10 H 2.158304 1.086606 2.140636 2.445866 0.000000 11 H 1.085152 2.163880 3.411921 4.294908 2.496569 12 H 2.154452 3.391050 3.867502 4.950378 4.297227 13 H 3.399513 3.865692 3.405150 4.313083 4.952272 14 C 5.093566 4.887368 3.756905 4.122645 5.848802 15 H 4.970420 4.957818 3.997576 4.505011 5.957097 16 H 5.280975 5.241089 4.227354 4.701141 6.243174 17 H 6.095331 5.755576 4.518011 4.670258 6.648431 18 C 5.471759 4.796681 3.642599 3.532122 5.432166 19 H 4.760460 4.138904 3.204414 3.243892 4.741620 20 H 6.349416 5.540782 4.401214 4.067407 6.028378 21 H 5.923255 5.465915 4.354478 4.424933 6.219008 22 H 5.035833 3.992561 2.661384 2.045404 4.441480 23 H 6.108410 5.319026 3.935309 3.606426 5.958392 11 12 13 14 15 11 H 0.000000 12 H 2.493114 0.000000 13 H 4.294073 2.446074 0.000000 14 C 6.150217 4.835395 2.481583 0.000000 15 H 5.972473 4.463582 2.189847 1.093563 0.000000 16 H 6.296631 4.749793 2.357420 1.103594 1.775930 17 H 7.164120 5.918506 3.557573 1.093910 1.770443 18 C 6.464830 6.008641 4.342507 3.194934 4.219165 19 H 5.681066 5.416024 4.137856 3.651720 4.549817 20 H 7.307873 7.043178 5.437120 4.138550 5.190606 21 H 6.918611 6.076563 4.189884 2.966139 4.017526 22 H 6.041500 6.076901 4.625840 3.358317 4.123798 23 H 7.179187 6.635123 4.639162 2.570980 3.497091 16 17 18 19 20 16 H 0.000000 17 H 1.778481 0.000000 18 C 3.109029 3.421034 0.000000 19 H 3.474696 4.141698 1.094457 0.000000 20 H 4.089881 4.164845 1.095859 1.774998 0.000000 21 H 2.561010 3.143296 1.095316 1.772855 1.771080 22 H 3.925536 3.499898 2.162129 2.525848 2.482441 23 H 3.129344 2.217402 2.169322 3.081102 2.502261 21 22 23 21 H 0.000000 22 H 3.082054 0.000000 23 H 2.532524 1.748654 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167520 -0.761599 -0.321203 2 7 0 1.227188 0.336348 -0.586028 3 6 0 -0.136937 0.147865 -0.276336 4 6 0 -0.920372 1.176746 0.283112 5 6 0 -2.284305 0.989008 0.520669 6 6 0 -2.904395 -0.224407 0.228948 7 6 0 -2.134065 -1.254042 -0.320599 8 6 0 -0.777766 -1.075538 -0.575628 9 1 0 -0.216321 -1.881113 -1.033342 10 1 0 -2.595323 -2.206355 -0.567691 11 1 0 -3.962574 -0.367062 0.422501 12 1 0 -2.858367 1.804566 0.952007 13 1 0 -0.468581 2.126322 0.541306 14 6 0 1.785118 1.665141 -0.389506 15 1 0 1.160127 2.406254 -0.895489 16 1 0 1.880098 1.967607 0.667571 17 1 0 2.780744 1.695501 -0.841663 18 6 0 2.422912 -1.053273 1.163249 19 1 0 1.494570 -1.337387 1.668518 20 1 0 3.137283 -1.877631 1.268206 21 1 0 2.838375 -0.181063 1.679348 22 1 0 1.806126 -1.665864 -0.816425 23 1 0 3.107267 -0.497610 -0.818885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4892511 0.9232902 0.7732402 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.7491686816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.000192 -0.002580 -0.004868 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529611337 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253195 -0.000590358 0.002580749 2 7 0.002262490 0.002216813 0.000284476 3 6 -0.002601980 -0.001321735 -0.001401485 4 6 0.001654401 -0.001440879 0.000154725 5 6 -0.000655508 -0.000159425 -0.000996128 6 6 -0.001177670 0.000117529 -0.000608051 7 6 -0.001040943 0.000540722 0.000284437 8 6 0.000529321 0.001835504 0.001317039 9 1 0.000216033 -0.000541128 -0.000845917 10 1 0.000408852 -0.000291120 -0.000175458 11 1 0.000555175 -0.000106306 0.000282776 12 1 0.000200728 0.000277214 0.000462089 13 1 0.000176921 0.000604542 0.000407373 14 6 0.000734500 -0.000580876 -0.000614645 15 1 -0.000740514 -0.000281923 0.000270099 16 1 0.000058043 0.000169843 -0.000140772 17 1 -0.000384198 0.000166170 0.000044625 18 6 -0.000223946 -0.000266515 0.000077897 19 1 0.000394044 0.000078516 -0.000030189 20 1 0.000179193 0.000278940 -0.000462464 21 1 -0.000165109 0.000199286 0.000038079 22 1 0.000099711 -0.000619682 -0.000418214 23 1 -0.000226351 -0.000285133 -0.000511043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601980 RMS 0.000842905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030017 RMS 0.000459596 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-04 DEPred=-2.00D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0266D+00 4.3270D-01 Trust test= 1.27D+00 RLast= 1.44D-01 DXMaxT set to 6.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00289 0.00468 0.00945 0.01118 0.01753 Eigenvalues --- 0.02465 0.02713 0.02790 0.02812 0.02857 Eigenvalues --- 0.02867 0.02875 0.02880 0.02893 0.03922 Eigenvalues --- 0.05417 0.05540 0.05570 0.07155 0.07774 Eigenvalues --- 0.10062 0.13153 0.15891 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.16101 0.17017 0.21649 0.22004 Eigenvalues --- 0.22052 0.22233 0.22886 0.24977 0.28989 Eigenvalues --- 0.30612 0.32004 0.32086 0.32126 0.32142 Eigenvalues --- 0.32163 0.32224 0.32386 0.32812 0.33217 Eigenvalues --- 0.33234 0.33403 0.34133 0.35288 0.38459 Eigenvalues --- 0.39478 0.44108 0.49949 0.50554 0.55891 Eigenvalues --- 0.56349 0.57287 0.59490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.46933103D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66693 -1.66693 Iteration 1 RMS(Cart)= 0.06075133 RMS(Int)= 0.00098515 Iteration 2 RMS(Cart)= 0.00184979 RMS(Int)= 0.00033136 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00033136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77722 -0.00118 0.00270 -0.00549 -0.00279 2.77443 R2 2.89930 0.00048 -0.00095 0.00211 0.00116 2.90046 R3 2.06452 0.00068 -0.00597 0.00506 -0.00091 2.06360 R4 2.07052 0.00037 -0.00236 0.00158 -0.00077 2.06975 R5 2.66731 -0.00203 -0.01087 -0.00134 -0.01221 2.65510 R6 2.74862 -0.00027 -0.00282 0.00118 -0.00163 2.74699 R7 2.66267 0.00035 0.00427 0.00018 0.00445 2.66712 R8 2.67044 -0.00063 0.01042 -0.00523 0.00518 2.67562 R9 2.64021 -0.00103 0.00152 -0.00183 -0.00030 2.63990 R10 2.04621 0.00043 -0.00285 0.00155 -0.00131 2.04491 R11 2.63343 -0.00081 -0.00197 0.00028 -0.00169 2.63174 R12 2.05341 0.00057 0.00013 0.00093 0.00107 2.05447 R13 2.64262 -0.00081 0.00140 -0.00120 0.00021 2.64283 R14 2.05064 0.00063 -0.00162 0.00185 0.00022 2.05086 R15 2.62967 -0.00086 -0.00117 -0.00045 -0.00162 2.62806 R16 2.05339 0.00053 0.00025 0.00074 0.00100 2.05438 R17 2.04726 0.00093 -0.00585 0.00529 -0.00056 2.04670 R18 2.06654 0.00037 -0.00038 0.00076 0.00038 2.06691 R19 2.08549 0.00019 0.00144 -0.00046 0.00098 2.08647 R20 2.06719 0.00029 -0.00221 0.00127 -0.00094 2.06625 R21 2.06822 0.00039 -0.00094 0.00121 0.00026 2.06849 R22 2.07087 0.00040 -0.00022 0.00064 0.00041 2.07129 R23 2.06985 0.00026 -0.00077 0.00064 -0.00012 2.06972 A1 2.00742 -0.00044 -0.01224 0.00363 -0.00863 1.99880 A2 1.90184 0.00020 0.00483 -0.00415 0.00067 1.90250 A3 1.86182 0.00042 -0.00403 0.00572 0.00169 1.86350 A4 1.91378 0.00009 0.00189 -0.00131 0.00056 1.91434 A5 1.92039 -0.00003 0.00328 0.00034 0.00359 1.92398 A6 1.85173 -0.00024 0.00782 -0.00480 0.00301 1.85473 A7 2.07039 -0.00090 0.04019 -0.01963 0.01900 2.08939 A8 1.99625 -0.00007 0.00445 0.00502 0.00742 2.00367 A9 2.05225 0.00118 0.00536 0.01185 0.01518 2.06743 A10 2.12582 0.00121 -0.02099 0.01702 -0.00397 2.12185 A11 2.10297 -0.00030 0.02063 -0.01407 0.00656 2.10953 A12 2.05344 -0.00090 0.00016 -0.00240 -0.00228 2.05116 A13 2.10853 0.00048 -0.00196 0.00223 0.00023 2.10876 A14 2.09792 0.00035 -0.00745 0.00614 -0.00131 2.09660 A15 2.07672 -0.00082 0.00939 -0.00837 0.00101 2.07774 A16 2.11274 -0.00007 0.00328 -0.00162 0.00165 2.11439 A17 2.07417 0.00014 -0.00335 0.00181 -0.00153 2.07264 A18 2.09618 -0.00007 0.00003 -0.00017 -0.00014 2.09604 A19 2.06947 -0.00005 -0.00185 0.00026 -0.00159 2.06787 A20 2.10719 0.00007 0.00121 0.00007 0.00127 2.10846 A21 2.10653 -0.00002 0.00065 -0.00033 0.00032 2.10684 A22 2.11119 0.00012 0.00456 -0.00135 0.00320 2.11439 A23 2.09534 -0.00012 -0.00261 0.00093 -0.00168 2.09366 A24 2.07657 -0.00000 -0.00194 0.00047 -0.00147 2.07510 A25 2.11090 0.00043 -0.00418 0.00291 -0.00130 2.10961 A26 2.09234 0.00015 0.00185 -0.00032 0.00153 2.09387 A27 2.07963 -0.00057 0.00218 -0.00243 -0.00025 2.07938 A28 1.91494 0.00052 -0.00114 0.00456 0.00341 1.91834 A29 1.99634 -0.00021 -0.00328 0.00102 -0.00227 1.99407 A30 1.89508 0.00027 -0.00234 0.00176 -0.00059 1.89449 A31 1.88245 0.00010 -0.00604 0.00381 -0.00224 1.88021 A32 1.88611 -0.00055 0.01133 -0.00893 0.00239 1.88850 A33 1.88597 -0.00017 0.00254 -0.00303 -0.00049 1.88548 A34 1.93353 0.00002 -0.00925 0.00424 -0.00503 1.92850 A35 1.92217 0.00057 0.00174 0.00249 0.00424 1.92641 A36 1.94728 -0.00013 -0.00505 0.00115 -0.00393 1.94335 A37 1.88962 -0.00029 0.00614 -0.00403 0.00211 1.89173 A38 1.88696 0.00001 0.00205 -0.00134 0.00065 1.88762 A39 1.88244 -0.00020 0.00513 -0.00292 0.00222 1.88467 D1 -1.21189 -0.00037 -0.05947 0.00725 -0.05246 -1.26435 D2 1.33174 0.00038 0.01848 0.00725 0.02599 1.35774 D3 0.94463 -0.00040 -0.06201 0.00487 -0.05738 0.88725 D4 -2.79492 0.00035 0.01594 0.00488 0.02107 -2.77385 D5 2.93676 -0.00037 -0.05264 0.00021 -0.05270 2.88406 D6 -0.80279 0.00038 0.02530 0.00021 0.02575 -0.77703 D7 1.05801 -0.00010 0.00654 -0.00919 -0.00263 1.05538 D8 -3.13515 -0.00008 0.00940 -0.00989 -0.00049 -3.13564 D9 -1.04525 -0.00004 0.01373 -0.01116 0.00256 -1.04268 D10 -1.09216 -0.00013 0.00761 -0.00531 0.00232 -1.08985 D11 0.99786 -0.00011 0.01048 -0.00602 0.00446 1.00232 D12 3.08776 -0.00006 0.01481 -0.00728 0.00751 3.09528 D13 -3.12250 0.00013 -0.00483 0.00107 -0.00375 -3.12625 D14 -1.03247 0.00015 -0.00197 0.00037 -0.00161 -1.03408 D15 1.05743 0.00019 0.00236 -0.00089 0.00145 1.05888 D16 2.45566 0.00055 0.09937 0.01043 0.11021 2.56588 D17 -0.73414 0.00079 0.09423 0.02421 0.11887 -0.61528 D18 -0.06900 0.00023 0.01870 0.01320 0.03148 -0.03752 D19 3.02438 0.00048 0.01356 0.02699 0.04013 3.06451 D20 2.82981 -0.00038 -0.07400 -0.00716 -0.08092 2.74889 D21 -1.33564 -0.00001 -0.08502 0.00191 -0.08286 -1.41851 D22 0.77197 -0.00017 -0.08564 -0.00002 -0.08541 0.68656 D23 -0.90318 -0.00039 0.01666 -0.01851 -0.00209 -0.90528 D24 1.21455 -0.00002 0.00564 -0.00944 -0.00404 1.21051 D25 -2.96103 -0.00018 0.00502 -0.01137 -0.00659 -2.96761 D26 3.08625 0.00015 -0.01636 0.01183 -0.00453 3.08171 D27 -0.06188 0.00003 -0.02390 0.01126 -0.01262 -0.07449 D28 -0.00844 -0.00010 -0.01189 -0.00125 -0.01314 -0.02159 D29 3.12662 -0.00023 -0.01943 -0.00182 -0.02123 3.10539 D30 -3.09904 -0.00012 0.01608 -0.01025 0.00584 -3.09319 D31 0.01522 -0.00005 0.00906 -0.00363 0.00543 0.02066 D32 -0.00370 0.00017 0.01058 0.00353 0.01410 0.01040 D33 3.11056 0.00024 0.00356 0.01014 0.01369 3.12424 D34 0.01540 -0.00003 0.00529 -0.00175 0.00353 0.01894 D35 -3.14011 0.00000 0.00123 0.00041 0.00163 -3.13848 D36 -3.11974 0.00008 0.01276 -0.00124 0.01154 -3.10819 D37 0.00793 0.00012 0.00870 0.00092 0.00964 0.01757 D38 -0.00974 0.00010 0.00306 0.00248 0.00554 -0.00419 D39 3.13350 0.00004 -0.00189 0.00160 -0.00029 3.13320 D40 -3.13723 0.00007 0.00719 0.00028 0.00748 -3.12975 D41 0.00600 0.00001 0.00224 -0.00060 0.00164 0.00764 D42 -0.00251 -0.00003 -0.00448 -0.00014 -0.00462 -0.00713 D43 -3.12964 -0.00013 -0.00454 -0.00387 -0.00841 -3.13806 D44 3.13745 0.00003 0.00047 0.00074 0.00121 3.13866 D45 0.01031 -0.00007 0.00040 -0.00299 -0.00258 0.00773 D46 0.00926 -0.00011 -0.00251 -0.00289 -0.00540 0.00386 D47 -3.10519 -0.00019 0.00446 -0.00949 -0.00503 -3.11022 D48 3.13655 -0.00001 -0.00245 0.00080 -0.00166 3.13489 D49 0.02210 -0.00009 0.00452 -0.00580 -0.00128 0.02082 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.197401 0.001800 NO RMS Displacement 0.060890 0.001200 NO Predicted change in Energy=-1.856101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042094 -0.002660 -0.028295 2 7 0 0.079051 0.164596 1.425272 3 6 0 1.344653 0.093832 2.031341 4 6 0 1.662256 0.863298 3.171095 5 6 0 2.900583 0.728402 3.803468 6 6 0 3.865633 -0.150232 3.317486 7 6 0 3.567439 -0.904726 2.178326 8 6 0 2.334923 -0.793002 1.543901 9 1 0 2.127566 -1.414209 0.681268 10 1 0 4.301950 -1.600402 1.780350 11 1 0 4.828770 -0.244972 3.808611 12 1 0 3.108703 1.335790 4.680809 13 1 0 0.949296 1.578834 3.559262 14 6 0 -0.930026 1.020790 2.026755 15 1 0 -1.029866 0.788097 3.090806 16 1 0 -0.720183 2.101066 1.937093 17 1 0 -1.889509 0.821038 1.541941 18 6 0 0.474172 1.185455 -0.851479 19 1 0 1.537871 1.353935 -0.655777 20 1 0 0.346114 0.991891 -1.922703 21 1 0 -0.067655 2.105343 -0.606930 22 1 0 0.482882 -0.912573 -0.326542 23 1 0 -1.102623 -0.177233 -0.239027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468164 0.000000 3 C 2.484849 1.405018 0.000000 4 C 3.727034 2.458174 1.411378 0.000000 5 C 4.886328 3.732926 2.442137 1.396977 0.000000 6 C 5.146489 4.244737 2.840612 2.429720 1.392658 7 C 4.325693 3.725505 2.441209 2.782304 2.398518 8 C 2.957473 2.453575 1.415877 2.417348 2.782137 9 H 2.683910 2.691205 2.170216 3.406286 3.864772 10 H 4.969375 4.590662 3.417460 3.869363 3.388240 11 H 6.205310 5.329905 3.925882 3.414894 2.159951 12 H 5.821909 4.598805 3.416726 2.143524 1.087181 13 H 4.044075 2.703944 2.167045 1.082118 2.142519 14 C 2.461524 1.453646 2.456305 2.838000 4.232702 15 H 3.365974 2.095819 2.691247 2.694369 3.994982 16 H 2.957738 2.156537 2.881218 2.954801 4.298547 17 H 2.560676 2.078402 3.350842 3.907808 5.297930 18 C 1.534855 2.526236 3.203128 4.206712 5.269241 19 H 2.174943 2.805966 2.974188 3.860200 4.704587 20 H 2.174539 3.458999 4.175889 5.262655 6.275649 21 H 2.186127 2.813870 3.605726 4.336904 5.491631 22 H 1.092012 2.095763 2.704646 4.096108 5.059156 23 H 1.095265 2.069563 3.349209 4.511783 5.760867 6 7 8 9 10 6 C 0.000000 7 C 1.398523 0.000000 8 C 2.429368 1.390709 0.000000 9 H 3.401200 2.138688 1.083065 0.000000 10 H 2.157813 1.087133 2.139392 2.443479 0.000000 11 H 1.085271 2.164269 3.412993 4.294635 2.495712 12 H 2.154032 3.390099 3.869197 4.951914 4.296246 13 H 3.398991 3.863900 3.406942 4.316188 4.950996 14 C 5.102511 4.894668 3.766017 4.133815 5.857042 15 H 4.989765 4.983320 4.026736 4.541520 5.987528 16 H 5.291836 5.241820 4.226571 4.695096 6.240773 17 H 6.100622 5.758605 4.522274 4.676963 6.652396 18 C 5.537720 4.808001 3.621400 3.441116 5.416586 19 H 4.844359 4.153653 3.175408 3.130184 4.722600 20 H 6.414908 5.549101 4.377048 3.967815 6.006764 21 H 5.996617 5.480152 4.335765 4.343466 6.206859 22 H 5.030220 3.973527 2.634941 1.993065 4.415584 23 H 6.110080 5.308702 3.921062 3.579270 5.942449 11 12 13 14 15 11 H 0.000000 12 H 2.493625 0.000000 13 H 4.294038 2.445399 0.000000 14 C 6.159618 4.842991 2.488342 0.000000 15 H 5.992169 4.467195 2.182155 1.093764 0.000000 16 H 6.308514 4.772211 2.385649 1.104115 1.775062 17 H 7.170038 5.924491 3.564079 1.093414 1.771738 18 C 6.536443 6.129402 4.453665 3.206730 4.238117 19 H 5.772112 5.563002 4.261872 3.660257 4.577154 20 H 7.380515 7.166348 5.546195 4.150613 5.202897 21 H 6.999711 6.216241 4.320713 2.975943 4.041564 22 H 6.035887 6.084706 4.639410 3.357410 4.105965 23 H 7.181183 6.650511 4.660595 2.568816 3.467700 16 17 18 19 20 16 H 0.000000 17 H 1.778185 0.000000 18 C 3.168747 3.383526 0.000000 19 H 3.518520 4.106200 1.094597 0.000000 20 H 4.155152 4.126859 1.096078 1.776644 0.000000 21 H 2.626378 3.096165 1.095251 1.773334 1.772636 22 H 3.956441 3.482079 2.162720 2.521599 2.488658 23 H 3.173705 2.188054 2.172164 3.080644 2.510071 21 22 23 21 H 0.000000 22 H 3.080507 0.000000 23 H 2.533114 1.749917 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175732 -0.729171 -0.364942 2 7 0 1.215872 0.368345 -0.537082 3 6 0 -0.143384 0.155916 -0.251825 4 6 0 -0.959634 1.184903 0.264808 5 6 0 -2.324913 0.977643 0.476000 6 6 0 -2.916894 -0.253549 0.205403 7 6 0 -2.113424 -1.285247 -0.290481 8 6 0 -0.755266 -1.092589 -0.519307 9 1 0 -0.169455 -1.904948 -0.931529 10 1 0 -2.551242 -2.255098 -0.513107 11 1 0 -3.976612 -0.410823 0.378828 12 1 0 -2.922699 1.794539 0.872604 13 1 0 -0.529014 2.145349 0.515980 14 6 0 1.766851 1.697945 -0.332947 15 1 0 1.149379 2.440043 -0.847086 16 1 0 1.842862 1.999623 0.726431 17 1 0 2.770163 1.728974 -0.766486 18 6 0 2.485643 -1.081095 1.096525 19 1 0 1.574813 -1.393792 1.616863 20 1 0 3.211007 -1.901332 1.145973 21 1 0 2.907438 -0.223925 1.632176 22 1 0 1.801649 -1.613606 -0.884874 23 1 0 3.092345 -0.431950 -0.885601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5069193 0.9215907 0.7607330 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.2690943672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 -0.005583 -0.001149 -0.005828 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529854648 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955763 0.000652508 0.003190022 2 7 0.000032701 0.000724826 -0.000770447 3 6 -0.000513488 -0.000812933 -0.001340036 4 6 0.001789006 -0.002149785 -0.001058707 5 6 -0.001347364 0.000815290 -0.000531326 6 6 -0.000684502 -0.000370459 -0.001108704 7 6 -0.000029589 0.000101737 0.000473895 8 6 -0.001069079 0.002468716 0.002212801 9 1 0.000670711 -0.000510266 -0.000671751 10 1 0.000177225 -0.000129217 -0.000107086 11 1 0.000425240 -0.000107125 0.000234040 12 1 0.000117610 0.000076434 0.000209198 13 1 -0.000310358 0.000559134 0.000951104 14 6 0.001758042 0.000306345 -0.000336721 15 1 -0.000842456 -0.000408506 0.000361038 16 1 0.000080988 -0.000200089 -0.000222371 17 1 -0.000565842 0.000106763 0.000335847 18 6 -0.000305931 -0.000770825 0.000286788 19 1 0.000317263 0.000272266 -0.000301039 20 1 0.000200851 0.000256357 -0.000315646 21 1 -0.000117807 0.000309838 -0.000113543 22 1 -0.000475785 -0.000887349 -0.000659345 23 1 -0.000263199 -0.000303660 -0.000718013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190022 RMS 0.000871827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500706 RMS 0.000463312 Search for a local minimum. Step number 5 out of a maximum of 121 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 2 3 4 5 DE= -2.43D-04 DEPred=-1.86D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.0266D+00 7.5462D-01 Trust test= 1.31D+00 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00289 0.00972 0.01098 0.01843 Eigenvalues --- 0.02440 0.02745 0.02800 0.02831 0.02865 Eigenvalues --- 0.02870 0.02879 0.02890 0.02936 0.03995 Eigenvalues --- 0.05482 0.05563 0.05713 0.07144 0.07803 Eigenvalues --- 0.09964 0.13108 0.15918 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.16094 0.16155 0.17444 0.21859 0.22024 Eigenvalues --- 0.22052 0.22984 0.24026 0.25265 0.28955 Eigenvalues --- 0.31327 0.32017 0.32096 0.32126 0.32161 Eigenvalues --- 0.32218 0.32231 0.32454 0.32881 0.33224 Eigenvalues --- 0.33241 0.33509 0.34338 0.35214 0.38279 Eigenvalues --- 0.39979 0.44080 0.50274 0.51004 0.56067 Eigenvalues --- 0.56449 0.57715 0.60493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.86640626D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21372 0.86811 -1.08183 Iteration 1 RMS(Cart)= 0.05430191 RMS(Int)= 0.00088996 Iteration 2 RMS(Cart)= 0.00140331 RMS(Int)= 0.00051521 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00051521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77443 -0.00133 0.00116 -0.00416 -0.00300 2.77143 R2 2.90046 0.00032 -0.00037 0.00132 0.00094 2.90140 R3 2.06360 0.00069 -0.00407 0.00355 -0.00052 2.06308 R4 2.06975 0.00044 -0.00169 0.00141 -0.00029 2.06946 R5 2.65510 -0.00101 -0.00966 -0.00028 -0.00994 2.64516 R6 2.74699 -0.00036 -0.00218 0.00039 -0.00178 2.74521 R7 2.66712 -0.00058 0.00372 -0.00097 0.00274 2.66986 R8 2.67562 -0.00150 0.00787 -0.00452 0.00334 2.67896 R9 2.63990 -0.00135 0.00092 -0.00193 -0.00100 2.63890 R10 2.04491 0.00092 -0.00213 0.00215 0.00002 2.04493 R11 2.63174 -0.00012 -0.00164 0.00051 -0.00112 2.63062 R12 2.05447 0.00023 0.00032 0.00042 0.00073 2.05521 R13 2.64283 -0.00112 0.00096 -0.00140 -0.00043 2.64239 R14 2.05086 0.00049 -0.00101 0.00137 0.00036 2.05122 R15 2.62806 -0.00026 -0.00110 -0.00005 -0.00115 2.62691 R16 2.05438 0.00024 0.00038 0.00036 0.00074 2.05512 R17 2.04670 0.00070 -0.00392 0.00345 -0.00047 2.04622 R18 2.06691 0.00052 -0.00016 0.00102 0.00086 2.06777 R19 2.08647 -0.00016 0.00115 -0.00076 0.00039 2.08687 R20 2.06625 0.00033 -0.00163 0.00110 -0.00053 2.06572 R21 2.06849 0.00030 -0.00056 0.00087 0.00032 2.06880 R22 2.07129 0.00024 -0.00006 0.00043 0.00038 2.07166 R23 2.06972 0.00029 -0.00052 0.00068 0.00015 2.06988 A1 1.99880 0.00015 -0.00978 0.00416 -0.00564 1.99316 A2 1.90250 0.00020 0.00328 -0.00037 0.00289 1.90540 A3 1.86350 0.00029 -0.00226 0.00387 0.00161 1.86511 A4 1.91434 -0.00001 0.00134 -0.00043 0.00090 1.91524 A5 1.92398 -0.00028 0.00290 -0.00165 0.00120 1.92518 A6 1.85473 -0.00038 0.00572 -0.00630 -0.00061 1.85413 A7 2.08939 -0.00019 0.03014 -0.01177 0.01605 2.10544 A8 2.00367 0.00080 0.00448 0.00399 0.00536 2.00903 A9 2.06743 -0.00062 0.00672 0.00214 0.00571 2.07314 A10 2.12185 -0.00031 -0.01447 0.00783 -0.00663 2.11522 A11 2.10953 0.00117 0.01479 -0.00508 0.00973 2.11926 A12 2.05116 -0.00085 -0.00038 -0.00250 -0.00293 2.04823 A13 2.10876 0.00079 -0.00123 0.00251 0.00123 2.10999 A14 2.09660 0.00025 -0.00512 0.00419 -0.00093 2.09567 A15 2.07774 -0.00103 0.00631 -0.00668 -0.00037 2.07736 A16 2.11439 -0.00023 0.00248 -0.00141 0.00106 2.11545 A17 2.07264 0.00021 -0.00250 0.00145 -0.00104 2.07160 A18 2.09604 0.00002 -0.00001 -0.00001 -0.00002 2.09603 A19 2.06787 -0.00022 -0.00154 -0.00003 -0.00159 2.06629 A20 2.10846 0.00014 0.00105 0.00016 0.00120 2.10966 A21 2.10684 0.00007 0.00049 -0.00012 0.00036 2.10721 A22 2.11439 -0.00016 0.00364 -0.00133 0.00229 2.11668 A23 2.09366 0.00008 -0.00205 0.00091 -0.00114 2.09252 A24 2.07510 0.00008 -0.00158 0.00045 -0.00112 2.07397 A25 2.10961 0.00067 -0.00299 0.00282 -0.00021 2.10940 A26 2.09387 0.00045 0.00153 0.00142 0.00296 2.09684 A27 2.07938 -0.00112 0.00136 -0.00410 -0.00272 2.07666 A28 1.91834 0.00045 -0.00001 0.00310 0.00308 1.92142 A29 1.99407 -0.00041 -0.00261 -0.00011 -0.00273 1.99134 A30 1.89449 0.00060 -0.00164 0.00248 0.00083 1.89533 A31 1.88021 0.00023 -0.00440 0.00332 -0.00108 1.87913 A32 1.88850 -0.00079 0.00786 -0.00768 0.00018 1.88867 A33 1.88548 -0.00014 0.00154 -0.00176 -0.00022 1.88526 A34 1.92850 0.00047 -0.00708 0.00440 -0.00271 1.92579 A35 1.92641 0.00039 0.00203 0.00139 0.00344 1.92985 A36 1.94335 0.00008 -0.00412 0.00141 -0.00275 1.94060 A37 1.89173 -0.00046 0.00443 -0.00368 0.00078 1.89250 A38 1.88762 -0.00023 0.00147 -0.00120 0.00019 1.88781 A39 1.88467 -0.00028 0.00381 -0.00267 0.00115 1.88582 D1 -1.26435 0.00016 -0.04981 0.01813 -0.03212 -1.29647 D2 1.35774 -0.00003 0.01755 0.00804 0.02607 1.38381 D3 0.88725 0.00040 -0.05251 0.02024 -0.03273 0.85452 D4 -2.77385 0.00021 0.01485 0.01016 0.02546 -2.74839 D5 2.88406 0.00022 -0.04543 0.01471 -0.03119 2.85287 D6 -0.77703 0.00002 0.02193 0.00463 0.02700 -0.75003 D7 1.05538 0.00005 0.00368 -0.00482 -0.00111 1.05427 D8 -3.13564 0.00002 0.00600 -0.00568 0.00033 -3.13531 D9 -1.04268 -0.00002 0.00946 -0.00719 0.00226 -1.04042 D10 -1.08985 -0.00031 0.00544 -0.00700 -0.00154 -1.09138 D11 1.00232 -0.00033 0.00775 -0.00786 -0.00010 1.00222 D12 3.09528 -0.00038 0.01121 -0.00937 0.00183 3.09710 D13 -3.12625 0.00032 -0.00394 0.00188 -0.00204 -3.12829 D14 -1.03408 0.00030 -0.00162 0.00103 -0.00061 -1.03469 D15 1.05888 0.00025 0.00184 -0.00048 0.00133 1.06020 D16 2.56588 0.00054 0.08804 0.00713 0.09581 2.66169 D17 -0.61528 0.00064 0.08656 0.01441 0.10160 -0.51367 D18 -0.03752 0.00032 0.01886 0.01724 0.03547 -0.00205 D19 3.06451 0.00043 0.01738 0.02453 0.04126 3.10577 D20 2.74889 -0.00032 -0.06532 -0.00121 -0.06602 2.68287 D21 -1.41851 0.00003 -0.07289 0.00535 -0.06703 -1.48554 D22 0.68656 0.00002 -0.07383 0.00483 -0.06850 0.61805 D23 -0.90528 -0.00039 0.01036 -0.01556 -0.00570 -0.91097 D24 1.21051 -0.00004 0.00280 -0.00900 -0.00671 1.20380 D25 -2.96761 -0.00005 0.00185 -0.00953 -0.00818 -2.97579 D26 3.08171 0.00023 -0.01158 0.00970 -0.00196 3.07975 D27 -0.07449 0.00025 -0.01821 0.01136 -0.00686 -0.08135 D28 -0.02159 0.00008 -0.01052 0.00272 -0.00781 -0.02939 D29 3.10539 0.00010 -0.01715 0.00438 -0.01270 3.09269 D30 -3.09319 -0.00012 0.01168 -0.00762 0.00401 -3.08919 D31 0.02066 0.00002 0.00704 -0.00147 0.00552 0.02618 D32 0.01040 -0.00001 0.00988 -0.00039 0.00949 0.01988 D33 3.12424 0.00013 0.00524 0.00576 0.01100 3.13525 D34 0.01894 -0.00010 0.00419 -0.00303 0.00115 0.02009 D35 -3.13848 -0.00001 0.00115 -0.00012 0.00103 -3.13745 D36 -3.10819 -0.00013 0.01074 -0.00476 0.00600 -3.10219 D37 0.01757 -0.00004 0.00771 -0.00185 0.00588 0.02345 D38 -0.00419 0.00004 0.00317 0.00090 0.00409 -0.00010 D39 3.13320 0.00007 -0.00129 0.00186 0.00058 3.13378 D40 -3.12975 -0.00005 0.00626 -0.00206 0.00423 -3.12553 D41 0.00764 -0.00003 0.00180 -0.00110 0.00071 0.00835 D42 -0.00713 0.00005 -0.00389 0.00149 -0.00240 -0.00953 D43 -3.13806 -0.00006 -0.00475 -0.00167 -0.00643 3.13870 D44 3.13866 0.00002 0.00056 0.00054 0.00111 3.13977 D45 0.00773 -0.00009 -0.00029 -0.00263 -0.00292 0.00481 D46 0.00386 -0.00007 -0.00278 -0.00175 -0.00455 -0.00070 D47 -3.11022 -0.00023 0.00182 -0.00793 -0.00614 -3.11636 D48 3.13489 0.00004 -0.00194 0.00139 -0.00056 3.13433 D49 0.02082 -0.00012 0.00266 -0.00480 -0.00215 0.01867 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.177283 0.001800 NO RMS Displacement 0.054499 0.001200 NO Predicted change in Energy=-1.160950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056616 -0.015674 -0.018099 2 7 0 0.095281 0.204689 1.423848 3 6 0 1.353315 0.113141 2.030721 4 6 0 1.653402 0.837927 3.205762 5 6 0 2.884529 0.686066 3.847111 6 6 0 3.862776 -0.163753 3.338498 7 6 0 3.585629 -0.868221 2.162854 8 6 0 2.362095 -0.739431 1.515742 9 1 0 2.178220 -1.320395 0.620667 10 1 0 4.333361 -1.536760 1.742547 11 1 0 4.820619 -0.272241 3.837491 12 1 0 3.076283 1.258750 4.751583 13 1 0 0.932601 1.535682 3.611454 14 6 0 -0.910888 1.062419 2.025735 15 1 0 -1.027188 0.818498 3.086060 16 1 0 -0.685944 2.141120 1.952714 17 1 0 -1.866586 0.881796 1.526779 18 6 0 0.453998 1.141240 -0.888808 19 1 0 1.522264 1.305692 -0.714820 20 1 0 0.306332 0.917602 -1.951825 21 1 0 -0.076330 2.072155 -0.660994 22 1 0 0.454911 -0.939418 -0.295455 23 1 0 -1.122157 -0.188526 -0.202537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466575 0.000000 3 C 2.490414 1.399759 0.000000 4 C 3.747809 2.450295 1.412830 0.000000 5 C 4.907405 3.726101 2.443795 1.396447 0.000000 6 C 5.162394 4.242129 2.843299 2.429468 1.392066 7 C 4.330051 3.725560 2.442081 2.780665 2.396680 8 C 2.954091 2.457286 1.417646 2.417948 2.782133 9 H 2.665485 2.703630 2.173417 3.408298 3.864544 10 H 4.968448 4.592988 3.418464 3.868115 3.386630 11 H 6.222445 5.327472 3.928758 3.415087 2.160299 12 H 5.847143 4.590342 3.418206 2.142720 1.087569 13 H 4.069265 2.694117 2.167797 1.082129 2.141822 14 C 2.463599 1.452702 2.455152 2.831686 4.226612 15 H 3.357627 2.097533 2.697788 2.683331 3.987262 16 H 2.988631 2.154013 2.877040 2.956515 4.295835 17 H 2.543244 2.077977 3.348514 3.900156 5.291062 18 C 1.535354 2.520751 3.223261 4.277391 5.342621 19 H 2.173543 2.796853 2.998119 3.950565 4.801137 20 H 2.177621 3.456582 4.195713 5.331196 6.350462 21 H 2.184659 2.804184 3.623114 4.412153 5.568747 22 H 1.091737 2.096263 2.706677 4.105344 5.070118 23 H 1.095113 2.069275 3.347596 4.513738 5.763514 6 7 8 9 10 6 C 0.000000 7 C 1.398294 0.000000 8 C 2.430204 1.390099 0.000000 9 H 3.400317 2.136259 1.082814 0.000000 10 H 2.157234 1.087523 2.138472 2.439275 0.000000 11 H 1.085461 2.164440 3.413667 4.292884 2.495039 12 H 2.153810 3.388947 3.869556 4.952067 4.295279 13 H 3.398310 3.862091 3.407581 4.318975 4.949534 14 C 5.100463 4.895390 3.770833 4.146637 5.859870 15 H 4.994025 4.997540 4.047256 4.574676 6.007308 16 H 5.284287 5.229400 4.216523 4.686135 6.226106 17 H 6.099269 5.761406 4.528824 4.693733 6.658477 18 C 5.585060 4.812244 3.599948 3.363198 5.398627 19 H 4.905778 4.155043 3.140581 3.018300 4.692596 20 H 6.465690 5.556397 4.358434 3.889770 5.990764 21 H 6.042498 5.479952 4.311510 4.270251 6.184388 22 H 5.041906 3.981174 2.637760 1.988521 4.421837 23 H 6.114663 5.312279 3.923772 3.584868 5.946744 11 12 13 14 15 11 H 0.000000 12 H 2.494435 0.000000 13 H 4.293758 2.443759 0.000000 14 C 6.157431 4.833874 2.477285 0.000000 15 H 5.995932 4.450423 2.152014 1.094218 0.000000 16 H 6.300709 4.771436 2.395342 1.104322 1.774894 17 H 7.168675 5.913832 3.550899 1.093132 1.771991 18 C 6.588112 6.221270 4.542798 3.219268 4.254134 19 H 5.838883 5.683198 4.372327 3.672880 4.602581 20 H 7.437117 7.261177 5.632434 4.162160 5.212330 21 H 7.050721 6.316375 4.422619 2.989074 4.064013 22 H 6.048617 6.097223 4.649543 3.355693 4.089197 23 H 7.186474 6.653180 4.662773 2.564116 3.440638 16 17 18 19 20 16 H 0.000000 17 H 1.777985 0.000000 18 C 3.220788 3.359685 0.000000 19 H 3.562282 4.085187 1.094764 0.000000 20 H 4.210348 4.101651 1.096277 1.777438 0.000000 21 H 2.684744 3.067299 1.095331 1.773659 1.773603 22 H 3.980643 3.467954 2.163610 2.521037 2.492822 23 H 3.203534 2.165710 2.173363 3.080272 2.514778 21 22 23 21 H 0.000000 22 H 3.079839 0.000000 23 H 2.532709 1.749176 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186756 -0.694755 -0.402335 2 7 0 1.207756 0.393075 -0.497346 3 6 0 -0.146694 0.158761 -0.232987 4 6 0 -0.988356 1.189101 0.242506 5 6 0 -2.353812 0.968281 0.434429 6 6 0 -2.924833 -0.276950 0.187076 7 6 0 -2.096928 -1.310779 -0.261251 8 6 0 -0.737514 -1.108054 -0.469274 9 1 0 -0.135331 -1.928263 -0.839571 10 1 0 -2.516869 -2.294168 -0.459496 11 1 0 -3.985583 -0.444591 0.344968 12 1 0 -2.969252 1.787867 0.798185 13 1 0 -0.574998 2.160369 0.480779 14 6 0 1.743215 1.725321 -0.276559 15 1 0 1.129833 2.467772 -0.796023 16 1 0 1.796554 2.019310 0.786575 17 1 0 2.754187 1.767613 -0.690184 18 6 0 2.532706 -1.106300 1.035811 19 1 0 1.635854 -1.454707 1.558091 20 1 0 3.271499 -1.916241 1.037574 21 1 0 2.950423 -0.264700 1.598815 22 1 0 1.815499 -1.560421 -0.954314 23 1 0 3.086650 -0.359119 -0.928464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5214122 0.9215662 0.7516175 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.0341550236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 -0.005131 -0.000773 -0.004982 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529984861 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756501 0.001529783 0.002980845 2 7 -0.001681714 -0.000294855 -0.001517426 3 6 0.001356470 -0.000568301 -0.000797883 4 6 0.001923924 -0.001882041 -0.001402775 5 6 -0.001668290 0.001389424 -0.000051118 6 6 -0.000189467 -0.000710617 -0.001345536 7 6 0.000813916 -0.000144543 0.000659450 8 6 -0.002541721 0.002553982 0.002221729 9 1 0.000561435 -0.000352856 -0.000821386 10 1 -0.000025496 -0.000021421 -0.000061035 11 1 0.000272075 -0.000080019 0.000169276 12 1 0.000070015 -0.000039440 0.000019686 13 1 -0.000169061 0.000257798 0.001168994 14 6 0.001528946 0.000808780 -0.000046340 15 1 -0.000998908 -0.000426298 0.000190480 16 1 0.000085016 -0.000453608 -0.000208351 17 1 -0.000569403 0.000081803 0.000439417 18 6 -0.000257737 -0.000992056 0.000369608 19 1 0.000197377 0.000388859 -0.000463295 20 1 0.000180450 0.000183788 -0.000176456 21 1 -0.000047761 0.000298853 -0.000200565 22 1 -0.000343279 -0.001282787 -0.000429227 23 1 -0.000253287 -0.000244228 -0.000698092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980845 RMS 0.001005144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330784 RMS 0.000546689 Search for a local minimum. Step number 6 out of a maximum of 121 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 3 4 5 6 DE= -1.30D-04 DEPred=-1.16D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2691D+00 6.2060D-01 Trust test= 1.12D+00 RLast= 2.07D-01 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00289 0.00980 0.01132 0.01775 Eigenvalues --- 0.02431 0.02745 0.02800 0.02835 0.02866 Eigenvalues --- 0.02872 0.02879 0.02891 0.02986 0.04029 Eigenvalues --- 0.05500 0.05560 0.05745 0.07151 0.07798 Eigenvalues --- 0.09913 0.13112 0.15919 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16037 Eigenvalues --- 0.16103 0.16219 0.17319 0.21980 0.22021 Eigenvalues --- 0.22343 0.23396 0.24112 0.25654 0.28953 Eigenvalues --- 0.31857 0.32017 0.32102 0.32124 0.32161 Eigenvalues --- 0.32220 0.32241 0.32444 0.33212 0.33226 Eigenvalues --- 0.33255 0.33547 0.34578 0.36522 0.38118 Eigenvalues --- 0.44103 0.45019 0.50273 0.51704 0.56334 Eigenvalues --- 0.56844 0.58241 0.62743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.62541163D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.71223 -2.00000 0.67941 -0.39164 Iteration 1 RMS(Cart)= 0.09550888 RMS(Int)= 0.00230782 Iteration 2 RMS(Cart)= 0.00415855 RMS(Int)= 0.00051014 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00051013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77143 -0.00147 -0.00370 -0.00225 -0.00595 2.76548 R2 2.90140 0.00020 0.00106 0.00020 0.00126 2.90266 R3 2.06308 0.00103 -0.00203 0.00280 0.00077 2.06385 R4 2.06946 0.00040 -0.00083 0.00067 -0.00015 2.06931 R5 2.64516 0.00023 -0.01605 0.00282 -0.01323 2.63193 R6 2.74521 0.00013 -0.00325 0.00136 -0.00189 2.74332 R7 2.66986 -0.00055 0.00442 -0.00035 0.00407 2.67393 R8 2.67896 -0.00233 0.00668 -0.00366 0.00302 2.68198 R9 2.63890 -0.00130 -0.00127 -0.00108 -0.00235 2.63656 R10 2.04493 0.00072 -0.00026 0.00049 0.00023 2.04516 R11 2.63062 0.00050 -0.00189 0.00124 -0.00065 2.62997 R12 2.05521 0.00001 0.00098 -0.00020 0.00078 2.05599 R13 2.64239 -0.00115 -0.00047 -0.00105 -0.00152 2.64087 R14 2.05122 0.00033 0.00017 0.00039 0.00056 2.05178 R15 2.62691 0.00032 -0.00178 0.00095 -0.00083 2.62607 R16 2.05512 0.00002 0.00103 -0.00021 0.00082 2.05594 R17 2.04622 0.00077 -0.00203 0.00182 -0.00020 2.04602 R18 2.06777 0.00039 0.00127 0.00025 0.00152 2.06929 R19 2.08687 -0.00041 0.00073 -0.00109 -0.00037 2.08650 R20 2.06572 0.00028 -0.00116 0.00046 -0.00070 2.06502 R21 2.06880 0.00018 0.00024 0.00011 0.00035 2.06916 R22 2.07166 0.00011 0.00047 0.00008 0.00055 2.07222 R23 2.06988 0.00024 0.00012 0.00029 0.00041 2.07028 A1 1.99316 0.00085 -0.01005 0.00566 -0.00439 1.98877 A2 1.90540 -0.00025 0.00590 -0.00284 0.00305 1.90845 A3 1.86511 0.00012 0.00132 0.00165 0.00295 1.86806 A4 1.91524 -0.00002 0.00182 0.00066 0.00249 1.91773 A5 1.92518 -0.00050 0.00180 -0.00221 -0.00042 1.92476 A6 1.85413 -0.00027 -0.00007 -0.00359 -0.00367 1.85046 A7 2.10544 -0.00170 0.03145 -0.01178 0.01710 2.12254 A8 2.00903 0.00155 0.00809 0.00532 0.01037 2.01941 A9 2.07314 0.00011 0.00666 0.00544 0.00893 2.08206 A10 2.11522 0.00104 -0.01514 0.00923 -0.00592 2.10931 A11 2.11926 -0.00044 0.01963 -0.00793 0.01170 2.13096 A12 2.04823 -0.00059 -0.00433 -0.00113 -0.00550 2.04273 A13 2.10999 0.00068 0.00158 0.00097 0.00252 2.11251 A14 2.09567 0.00049 -0.00296 0.00365 0.00069 2.09636 A15 2.07736 -0.00118 0.00128 -0.00456 -0.00328 2.07408 A16 2.11545 -0.00029 0.00211 -0.00053 0.00157 2.11702 A17 2.07160 0.00023 -0.00213 0.00064 -0.00149 2.07011 A18 2.09603 0.00006 0.00001 -0.00008 -0.00006 2.09597 A19 2.06629 -0.00026 -0.00269 -0.00006 -0.00277 2.06352 A20 2.10966 0.00014 0.00198 -0.00005 0.00193 2.11159 A21 2.10721 0.00012 0.00069 0.00012 0.00080 2.10801 A22 2.11668 -0.00035 0.00407 -0.00133 0.00272 2.11939 A23 2.09252 0.00024 -0.00208 0.00115 -0.00093 2.09159 A24 2.07397 0.00011 -0.00195 0.00019 -0.00177 2.07220 A25 2.10940 0.00081 -0.00096 0.00212 0.00113 2.11053 A26 2.09684 0.00021 0.00507 -0.00039 0.00468 2.10152 A27 2.07666 -0.00101 -0.00408 -0.00159 -0.00566 2.07099 A28 1.92142 0.00055 0.00402 0.00261 0.00663 1.92805 A29 1.99134 -0.00047 -0.00479 -0.00097 -0.00575 1.98559 A30 1.89533 0.00064 0.00104 0.00121 0.00225 1.89757 A31 1.87913 0.00026 -0.00263 0.00237 -0.00025 1.87888 A32 1.88867 -0.00094 0.00228 -0.00534 -0.00308 1.88559 A33 1.88526 -0.00010 0.00036 -0.00027 0.00010 1.88535 A34 1.92579 0.00077 -0.00537 0.00413 -0.00126 1.92453 A35 1.92985 0.00017 0.00508 -0.00069 0.00440 1.93425 A36 1.94060 0.00019 -0.00476 0.00115 -0.00363 1.93697 A37 1.89250 -0.00052 0.00216 -0.00218 -0.00001 1.89249 A38 1.88781 -0.00038 0.00063 -0.00099 -0.00040 1.88741 A39 1.88582 -0.00027 0.00254 -0.00163 0.00092 1.88673 D1 -1.29647 0.00010 -0.05388 0.01386 -0.04047 -1.33694 D2 1.38381 0.00007 0.04150 0.01325 0.05523 1.43903 D3 0.85452 0.00048 -0.05410 0.01657 -0.03800 0.81652 D4 -2.74839 0.00046 0.04128 0.01596 0.05769 -2.69070 D5 2.85287 0.00010 -0.05061 0.01184 -0.03924 2.81364 D6 -0.75003 0.00008 0.04477 0.01123 0.05645 -0.69358 D7 1.05427 0.00001 0.00040 -0.00323 -0.00282 1.05145 D8 -3.13531 -0.00003 0.00291 -0.00372 -0.00081 -3.13613 D9 -1.04042 -0.00014 0.00635 -0.00548 0.00087 -1.03956 D10 -1.09138 -0.00025 -0.00151 -0.00408 -0.00558 -1.09696 D11 1.00222 -0.00029 0.00100 -0.00457 -0.00357 0.99865 D12 3.09710 -0.00040 0.00445 -0.00632 -0.00189 3.09522 D13 -3.12829 0.00038 -0.00355 0.00120 -0.00234 -3.13063 D14 -1.03469 0.00034 -0.00104 0.00071 -0.00033 -1.03502 D15 1.06020 0.00024 0.00241 -0.00105 0.00135 1.06155 D16 2.66169 0.00055 0.15569 0.00872 0.16478 2.82647 D17 -0.51367 0.00070 0.16190 0.01482 0.17713 -0.33655 D18 -0.00205 0.00024 0.05607 0.00961 0.06528 0.06323 D19 3.10577 0.00038 0.06229 0.01571 0.07762 -3.09979 D20 2.68287 -0.00016 -0.10714 -0.01194 -0.11864 2.56423 D21 -1.48554 0.00025 -0.11091 -0.00759 -0.11808 -1.60362 D22 0.61805 0.00027 -0.11283 -0.00770 -0.12011 0.49794 D23 -0.91097 -0.00071 -0.00524 -0.01737 -0.02302 -0.93399 D24 1.20380 -0.00029 -0.00901 -0.01303 -0.02246 1.18134 D25 -2.97579 -0.00027 -0.01093 -0.01313 -0.02449 -3.00028 D26 3.07975 0.00026 -0.00590 0.00760 0.00158 3.08134 D27 -0.08135 0.00036 -0.01373 0.01124 -0.00257 -0.08392 D28 -0.02939 0.00012 -0.01238 0.00187 -0.01048 -0.03988 D29 3.09269 0.00023 -0.02021 0.00551 -0.01463 3.07805 D30 -3.08919 -0.00020 0.00896 -0.00627 0.00258 -3.08661 D31 0.02618 0.00003 0.01002 0.00011 0.01007 0.03625 D32 0.01988 -0.00004 0.01467 -0.00019 0.01446 0.03434 D33 3.13525 0.00019 0.01574 0.00619 0.02195 -3.12599 D34 0.02009 -0.00012 0.00219 -0.00219 -0.00000 0.02009 D35 -3.13745 0.00000 0.00158 0.00025 0.00183 -3.13562 D36 -3.10219 -0.00024 0.00995 -0.00588 0.00405 -3.09814 D37 0.02345 -0.00012 0.00934 -0.00345 0.00589 0.02934 D38 -0.00010 0.00003 0.00613 0.00075 0.00691 0.00681 D39 3.13378 0.00007 0.00063 0.00122 0.00186 3.13564 D40 -3.12553 -0.00009 0.00677 -0.00172 0.00506 -3.12046 D41 0.00835 -0.00005 0.00127 -0.00125 0.00001 0.00837 D42 -0.00953 0.00007 -0.00383 0.00096 -0.00286 -0.01239 D43 3.13870 -0.00005 -0.00966 -0.00131 -0.01099 3.12771 D44 3.13977 0.00002 0.00167 0.00049 0.00217 -3.14125 D45 0.00481 -0.00009 -0.00417 -0.00178 -0.00596 -0.00115 D46 -0.00070 -0.00006 -0.00683 -0.00124 -0.00811 -0.00881 D47 -3.11636 -0.00031 -0.00802 -0.00757 -0.01562 -3.13198 D48 3.13433 0.00005 -0.00106 0.00101 -0.00007 3.13426 D49 0.01867 -0.00019 -0.00225 -0.00532 -0.00758 0.01108 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.341718 0.001800 NO RMS Displacement 0.096098 0.001200 NO Predicted change in Energy=-1.392336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080388 -0.035080 0.006511 2 7 0 0.115255 0.272169 1.423882 3 6 0 1.361973 0.148665 2.032334 4 6 0 1.635070 0.789529 3.263956 5 6 0 2.857513 0.610942 3.912290 6 6 0 3.858975 -0.182899 3.361129 7 6 0 3.613885 -0.795787 2.129351 8 6 0 2.401302 -0.636915 1.469389 9 1 0 2.256273 -1.139565 0.521463 10 1 0 4.383391 -1.411463 1.668419 11 1 0 4.810485 -0.313981 3.867402 12 1 0 3.023373 1.118228 4.860372 13 1 0 0.899825 1.447740 3.708298 14 6 0 -0.886557 1.133455 2.025548 15 1 0 -1.040757 0.865670 3.076066 16 1 0 -0.631146 2.206970 1.987695 17 1 0 -1.833055 0.992305 1.497958 18 6 0 0.436220 1.054662 -0.944769 19 1 0 1.511825 1.202889 -0.803287 20 1 0 0.259295 0.775331 -1.990302 21 1 0 -0.067206 2.009534 -0.757678 22 1 0 0.398264 -0.988719 -0.226390 23 1 0 -1.153909 -0.191323 -0.142606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463427 0.000000 3 C 2.493618 1.392758 0.000000 4 C 3.772761 2.442001 1.414984 0.000000 5 C 4.929880 3.718457 2.446339 1.395206 0.000000 6 C 5.176282 4.239747 2.847920 2.429159 1.391721 7 C 4.328138 3.725403 2.443872 2.777817 2.393712 8 C 2.942958 2.460592 1.419242 2.417091 2.780835 9 H 2.635346 2.718696 2.177622 3.410068 3.863091 10 H 4.957993 4.594714 3.419853 3.865666 3.384285 11 H 6.237379 5.325368 3.933668 3.415427 2.161387 12 H 5.875663 4.580657 3.420248 2.141021 1.087983 13 H 4.106434 2.686275 2.170261 1.082251 2.138782 14 C 2.468175 1.451703 2.454739 2.830290 4.225030 15 H 3.340034 2.101980 2.715987 2.683496 3.995081 16 H 3.042237 2.149058 2.865508 2.962045 4.292099 17 H 2.520272 2.078459 3.347460 3.897147 5.289221 18 C 1.536020 2.515119 3.246691 4.384165 5.445234 19 H 2.173357 2.788714 3.028959 4.090051 4.939427 20 H 2.181608 3.454066 4.217844 5.431407 6.451228 21 H 2.182798 2.794805 3.645485 4.534280 5.684949 22 H 1.092144 2.096028 2.706328 4.107842 5.073016 23 H 1.095032 2.068692 3.342996 4.510559 5.759976 6 7 8 9 10 6 C 0.000000 7 C 1.397490 0.000000 8 C 2.430972 1.389658 0.000000 9 H 3.398171 2.132275 1.082706 0.000000 10 H 2.156305 1.087959 2.137338 2.431885 0.000000 11 H 1.085755 2.164441 3.414516 4.289626 2.494474 12 H 2.153808 3.386832 3.868625 4.950979 4.293896 13 H 3.396481 3.859095 3.407776 4.323195 4.946856 14 C 5.102611 4.897625 3.775385 4.160080 5.863147 15 H 5.018778 5.032137 4.084966 4.627891 6.048817 16 H 5.268679 5.201625 4.189518 4.656857 6.191976 17 H 6.103418 5.767589 4.537064 4.713917 6.667184 18 C 5.638047 4.792905 3.542759 3.205786 5.337667 19 H 4.977136 4.124770 3.056321 2.792177 4.603265 20 H 6.520254 5.540147 4.307213 3.736805 5.930975 21 H 6.098052 5.454833 4.249359 4.117230 6.115307 22 H 5.049372 3.990859 2.647940 2.008540 4.432859 23 H 6.115982 5.315922 3.928944 3.601318 5.952331 11 12 13 14 15 11 H 0.000000 12 H 2.496193 0.000000 13 H 4.292113 2.438300 0.000000 14 C 6.159852 4.829493 2.474183 0.000000 15 H 6.021198 4.445749 2.122353 1.095023 0.000000 16 H 6.284889 4.774216 2.425031 1.104129 1.775223 17 H 7.173372 5.908178 3.544242 1.092764 1.770366 18 C 6.645628 6.355868 4.692598 3.252496 4.287691 19 H 5.915858 5.862505 4.559484 3.709361 4.656047 20 H 7.497507 7.395230 5.773773 4.191452 5.231288 21 H 7.112100 6.473685 4.603880 3.030709 4.117502 22 H 6.056574 6.099636 4.655069 3.350464 4.051636 23 H 7.188129 6.647886 4.661954 2.554879 3.389674 16 17 18 19 20 16 H 0.000000 17 H 1.777593 0.000000 18 C 3.326624 3.334728 0.000000 19 H 3.659246 4.065500 1.094950 0.000000 20 H 4.320524 4.073446 1.096570 1.777819 0.000000 21 H 2.809641 3.039880 1.095546 1.773724 1.774604 22 H 4.021726 3.446247 2.166314 2.525069 2.498513 23 H 3.250119 2.133932 2.173581 3.080010 2.519036 21 22 23 21 H 0.000000 22 H 3.080333 0.000000 23 H 2.530416 1.747027 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197599 -0.632527 -0.460714 2 7 0 1.198651 0.436437 -0.428516 3 6 0 -0.149266 0.169408 -0.201380 4 6 0 -1.034811 1.196965 0.201259 5 6 0 -2.398634 0.949713 0.360796 6 6 0 -2.932545 -0.318660 0.153295 7 6 0 -2.063531 -1.349784 -0.213552 8 6 0 -0.702943 -1.124495 -0.384416 9 1 0 -0.072093 -1.954023 -0.677951 10 1 0 -2.450910 -2.354377 -0.369713 11 1 0 -3.993857 -0.506650 0.284217 12 1 0 -3.044563 1.770139 0.666381 13 1 0 -0.655892 2.188495 0.412339 14 6 0 1.711610 1.770040 -0.171968 15 1 0 1.117170 2.518359 -0.706510 16 1 0 1.716039 2.047099 0.896826 17 1 0 2.738762 1.827668 -0.540437 18 6 0 2.587968 -1.163083 0.926902 19 1 0 1.709869 -1.571986 1.437448 20 1 0 3.340966 -1.955862 0.843474 21 1 0 3.003222 -0.363409 1.550045 22 1 0 1.830363 -1.452307 -1.081904 23 1 0 3.077682 -0.233674 -0.975946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5346238 0.9246647 0.7392630 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.7837403130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999917 -0.010543 -0.000298 -0.007396 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530147440 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002450680 0.002105173 0.001724814 2 7 -0.003737244 -0.001210437 -0.002209392 3 6 0.003898603 -0.000128096 0.000438008 4 6 0.001566270 -0.001087148 -0.001782587 5 6 -0.001725007 0.001733412 0.000660873 6 6 0.000389331 -0.000953093 -0.001497261 7 6 0.001815528 -0.000372244 0.000771542 8 6 -0.004052868 0.001888331 0.001708233 9 1 0.000063840 -0.000115967 -0.000920210 10 1 -0.000264930 0.000065746 0.000011946 11 1 0.000039624 -0.000015168 0.000084573 12 1 0.000028502 -0.000127041 -0.000202994 13 1 -0.000243524 -0.000221596 0.001172106 14 6 0.001077077 0.001303371 0.000520047 15 1 -0.000965987 -0.000354520 0.000093136 16 1 0.000082648 -0.000701430 -0.000088093 17 1 -0.000383237 0.000097747 0.000408491 18 6 -0.000174346 -0.001059018 0.000426459 19 1 0.000014820 0.000484831 -0.000574470 20 1 0.000110666 0.000031666 0.000030753 21 1 0.000055536 0.000209379 -0.000262909 22 1 0.000152065 -0.001520256 0.000059977 23 1 -0.000198046 -0.000053642 -0.000573042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052868 RMS 0.001232750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711402 RMS 0.000806845 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.63D-04 DEPred=-1.39D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.2691D+00 1.0824D+00 Trust test= 1.17D+00 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00289 0.00975 0.01190 0.01677 Eigenvalues --- 0.02428 0.02753 0.02802 0.02837 0.02866 Eigenvalues --- 0.02873 0.02879 0.02891 0.02998 0.04046 Eigenvalues --- 0.05505 0.05560 0.05698 0.07165 0.07740 Eigenvalues --- 0.09876 0.13119 0.15917 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16016 0.16038 Eigenvalues --- 0.16109 0.16278 0.17106 0.21992 0.22019 Eigenvalues --- 0.22475 0.23944 0.24591 0.25737 0.28966 Eigenvalues --- 0.31928 0.32024 0.32098 0.32123 0.32160 Eigenvalues --- 0.32215 0.32241 0.32384 0.33223 0.33236 Eigenvalues --- 0.33271 0.33598 0.34288 0.37077 0.37935 Eigenvalues --- 0.44096 0.47749 0.50246 0.53340 0.56341 Eigenvalues --- 0.57067 0.57971 0.72637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.72972661D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74219 -1.89778 1.17634 0.06472 -0.08548 Iteration 1 RMS(Cart)= 0.02024566 RMS(Int)= 0.00025366 Iteration 2 RMS(Cart)= 0.00017438 RMS(Int)= 0.00021837 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76548 -0.00117 -0.00087 -0.00076 -0.00163 2.76385 R2 2.90266 0.00000 -0.00018 0.00017 -0.00001 2.90265 R3 2.06385 0.00138 0.00085 0.00197 0.00282 2.06667 R4 2.06931 0.00028 0.00008 0.00064 0.00073 2.07004 R5 2.63193 0.00149 0.00085 0.00042 0.00128 2.63321 R6 2.74332 0.00072 0.00048 0.00027 0.00075 2.74407 R7 2.67393 -0.00079 0.00016 -0.00184 -0.00167 2.67226 R8 2.68198 -0.00310 -0.00098 -0.00277 -0.00375 2.67823 R9 2.63656 -0.00092 -0.00051 -0.00088 -0.00140 2.63516 R10 2.04516 0.00051 -0.00003 0.00179 0.00176 2.04692 R11 2.62997 0.00129 0.00067 0.00083 0.00150 2.63147 R12 2.05599 -0.00023 -0.00024 0.00017 -0.00007 2.05592 R13 2.64087 -0.00087 -0.00055 -0.00064 -0.00119 2.63968 R14 2.05178 0.00008 -0.00008 0.00055 0.00047 2.05225 R15 2.62607 0.00103 0.00062 0.00046 0.00108 2.62715 R16 2.05594 -0.00023 -0.00021 0.00015 -0.00006 2.05588 R17 2.04602 0.00085 0.00008 0.00160 0.00168 2.04770 R18 2.06929 0.00031 0.00013 0.00122 0.00134 2.07064 R19 2.08650 -0.00066 -0.00063 -0.00069 -0.00132 2.08518 R20 2.06502 0.00012 -0.00004 0.00025 0.00021 2.06523 R21 2.06916 0.00001 -0.00015 0.00027 0.00013 2.06928 R22 2.07222 -0.00006 -0.00003 0.00025 0.00022 2.07244 R23 2.07028 0.00011 0.00008 0.00032 0.00041 2.07069 A1 1.98877 0.00162 0.00245 0.00319 0.00564 1.99441 A2 1.90845 -0.00090 -0.00081 -0.00176 -0.00258 1.90587 A3 1.86806 -0.00007 0.00016 0.00230 0.00247 1.87053 A4 1.91773 -0.00002 0.00092 -0.00021 0.00069 1.91842 A5 1.92476 -0.00077 -0.00146 -0.00240 -0.00388 1.92087 A6 1.85046 0.00002 -0.00156 -0.00140 -0.00295 1.84751 A7 2.12254 -0.00371 -0.00340 -0.00696 -0.00924 2.11330 A8 2.01941 0.00294 0.00188 0.00669 0.00987 2.02928 A9 2.08206 0.00071 0.00062 -0.00224 -0.00026 2.08180 A10 2.10931 0.00236 0.00211 0.00136 0.00348 2.11278 A11 2.13096 -0.00268 -0.00137 -0.00263 -0.00400 2.12696 A12 2.04273 0.00032 -0.00073 0.00126 0.00055 2.04328 A13 2.11251 0.00022 0.00035 -0.00010 0.00026 2.11276 A14 2.09636 0.00061 0.00118 0.00081 0.00198 2.09834 A15 2.07408 -0.00083 -0.00150 -0.00063 -0.00214 2.07194 A16 2.11702 -0.00038 0.00014 -0.00084 -0.00069 2.11633 A17 2.07011 0.00026 -0.00010 0.00081 0.00071 2.07082 A18 2.09597 0.00013 -0.00002 0.00005 0.00002 2.09599 A19 2.06352 -0.00014 -0.00035 0.00089 0.00055 2.06407 A20 2.11159 0.00003 0.00013 -0.00067 -0.00054 2.11105 A21 2.10801 0.00011 0.00021 -0.00019 0.00002 2.10803 A22 2.11939 -0.00064 -0.00033 -0.00138 -0.00169 2.11770 A23 2.09159 0.00046 0.00046 0.00089 0.00134 2.09293 A24 2.07220 0.00017 -0.00015 0.00049 0.00034 2.07255 A25 2.11053 0.00062 0.00083 0.00037 0.00121 2.11174 A26 2.10152 -0.00026 0.00018 -0.00043 -0.00027 2.10125 A27 2.07099 -0.00036 -0.00095 0.00011 -0.00085 2.07014 A28 1.92805 0.00055 0.00137 0.00128 0.00266 1.93071 A29 1.98559 -0.00046 -0.00133 -0.00099 -0.00233 1.98326 A30 1.89757 0.00054 0.00057 0.00128 0.00186 1.89943 A31 1.87888 0.00020 0.00071 0.00088 0.00158 1.88046 A32 1.88559 -0.00085 -0.00186 -0.00233 -0.00418 1.88141 A33 1.88535 -0.00003 0.00044 -0.00027 0.00017 1.88553 A34 1.92453 0.00104 0.00162 0.00302 0.00465 1.92918 A35 1.93425 -0.00020 -0.00053 -0.00046 -0.00100 1.93325 A36 1.93697 0.00028 0.00014 0.00063 0.00077 1.93774 A37 1.89249 -0.00046 -0.00055 -0.00137 -0.00192 1.89057 A38 1.88741 -0.00052 -0.00040 -0.00090 -0.00130 1.88611 A39 1.88673 -0.00018 -0.00034 -0.00106 -0.00140 1.88533 D1 -1.33694 0.00001 0.00295 0.00523 0.00837 -1.32857 D2 1.43903 0.00005 0.01235 -0.00253 0.00964 1.44867 D3 0.81652 0.00045 0.00525 0.00589 0.01132 0.82784 D4 -2.69070 0.00049 0.01465 -0.00187 0.01260 -2.67810 D5 2.81364 -0.00001 0.00313 0.00458 0.00788 2.82152 D6 -0.69358 0.00003 0.01253 -0.00318 0.00915 -0.68442 D7 1.05145 -0.00011 -0.00054 -0.00557 -0.00610 1.04534 D8 -3.13613 -0.00014 -0.00051 -0.00561 -0.00612 3.14094 D9 -1.03956 -0.00031 -0.00121 -0.00683 -0.00803 -1.04759 D10 -1.09696 -0.00008 -0.00192 -0.00541 -0.00733 -1.10429 D11 0.99865 -0.00012 -0.00190 -0.00545 -0.00735 0.99130 D12 3.09522 -0.00029 -0.00260 -0.00666 -0.00926 3.08596 D13 -3.13063 0.00036 0.00030 -0.00216 -0.00188 -3.13250 D14 -1.03502 0.00033 0.00032 -0.00220 -0.00189 -1.03690 D15 1.06155 0.00016 -0.00038 -0.00342 -0.00380 1.05775 D16 2.82647 0.00041 0.01896 -0.00468 0.01413 2.84060 D17 -0.33655 0.00052 0.02135 -0.00542 0.01575 -0.32079 D18 0.06323 -0.00004 0.00907 0.00160 0.01085 0.07408 D19 -3.09979 0.00007 0.01146 0.00086 0.01247 -3.08732 D20 2.56423 0.00004 -0.01724 -0.00695 -0.02436 2.53987 D21 -1.60362 0.00038 -0.01626 -0.00556 -0.02197 -1.62560 D22 0.49794 0.00042 -0.01615 -0.00564 -0.02195 0.47599 D23 -0.93399 -0.00092 -0.00969 -0.01563 -0.02516 -0.95915 D24 1.18134 -0.00058 -0.00871 -0.01424 -0.02278 1.15856 D25 -3.00028 -0.00054 -0.00860 -0.01432 -0.02276 -3.02304 D26 3.08134 0.00027 0.00251 0.00515 0.00774 3.08907 D27 -0.08392 0.00049 0.00453 0.00861 0.01322 -0.07070 D28 -0.03988 0.00020 0.00036 0.00590 0.00625 -0.03363 D29 3.07805 0.00042 0.00238 0.00937 0.01173 3.08978 D30 -3.08661 -0.00027 -0.00177 -0.00411 -0.00580 -3.09241 D31 0.03625 0.00002 0.00167 -0.00105 0.00068 0.03692 D32 0.03434 -0.00013 0.00060 -0.00482 -0.00420 0.03013 D33 -3.12599 0.00015 0.00404 -0.00176 0.00228 -3.12372 D34 0.02009 -0.00014 -0.00099 -0.00312 -0.00411 0.01598 D35 -3.13562 -0.00001 0.00027 -0.00080 -0.00054 -3.13616 D36 -3.09814 -0.00037 -0.00303 -0.00657 -0.00956 -3.10770 D37 0.02934 -0.00024 -0.00178 -0.00424 -0.00600 0.02334 D38 0.00681 -0.00002 0.00067 -0.00099 -0.00034 0.00647 D39 3.13564 0.00007 0.00061 0.00140 0.00201 3.13765 D40 -3.12046 -0.00015 -0.00060 -0.00336 -0.00396 -3.12442 D41 0.00837 -0.00007 -0.00066 -0.00096 -0.00161 0.00676 D42 -0.01239 0.00009 0.00032 0.00208 0.00240 -0.00999 D43 3.12771 0.00001 -0.00113 0.00185 0.00073 3.12844 D44 -3.14125 0.00000 0.00037 -0.00031 0.00006 -3.14119 D45 -0.00115 -0.00007 -0.00108 -0.00054 -0.00160 -0.00276 D46 -0.00881 -0.00001 -0.00100 0.00093 -0.00005 -0.00885 D47 -3.13198 -0.00029 -0.00438 -0.00208 -0.00642 -3.13840 D48 3.13426 0.00007 0.00043 0.00116 0.00160 3.13586 D49 0.01108 -0.00021 -0.00294 -0.00185 -0.00477 0.00631 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.060968 0.001800 NO RMS Displacement 0.020262 0.001200 NO Predicted change in Energy=-5.900391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078371 -0.036721 0.014146 2 7 0 0.106642 0.278323 1.430344 3 6 0 1.354303 0.153343 2.038112 4 6 0 1.629651 0.781927 3.274533 5 6 0 2.856783 0.606360 3.913171 6 6 0 3.859711 -0.177314 3.348288 7 6 0 3.610296 -0.782215 2.114147 8 6 0 2.391958 -0.622600 1.463827 9 1 0 2.244874 -1.114276 0.509466 10 1 0 4.379453 -1.390145 1.642551 11 1 0 4.814935 -0.307755 3.848224 12 1 0 3.025029 1.104333 4.865719 13 1 0 0.890545 1.425799 3.735442 14 6 0 -0.893333 1.142009 2.032580 15 1 0 -1.067483 0.860798 3.077197 16 1 0 -0.623590 2.211779 2.012822 17 1 0 -1.835624 1.020674 1.492450 18 6 0 0.454277 1.037075 -0.946372 19 1 0 1.529073 1.185533 -0.798606 20 1 0 0.287080 0.743068 -1.989603 21 1 0 -0.047368 1.996974 -0.780120 22 1 0 0.392734 -0.999114 -0.204713 23 1 0 -1.151670 -0.185497 -0.146574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462566 0.000000 3 C 2.486989 1.393434 0.000000 4 C 3.770630 2.444219 1.414098 0.000000 5 C 4.922507 3.719585 2.445101 1.394466 0.000000 6 C 5.161856 4.239297 2.846571 2.428734 1.392516 7 C 4.309528 3.723965 2.443472 2.777767 2.394245 8 C 2.923586 2.456716 1.417258 2.415050 2.779512 9 H 2.608436 2.712819 2.176404 3.408766 3.862671 10 H 4.935145 4.591920 3.419117 3.865575 3.385302 11 H 6.222383 5.325190 3.932568 3.415049 2.161986 12 H 5.871188 4.582692 3.419221 2.140770 1.087948 13 H 4.114098 2.691594 2.171439 1.083183 2.137560 14 C 2.475408 1.452099 2.455475 2.835059 4.229292 15 H 3.341581 2.104749 2.728596 2.705493 4.020380 16 H 3.057404 2.147271 2.854795 2.951862 4.278048 17 H 2.528123 2.080226 3.350469 3.903967 5.296247 18 C 1.536016 2.518995 3.240088 4.388923 5.438079 19 H 2.176775 2.795454 3.023728 4.094323 4.929411 20 H 2.180971 3.456094 4.208233 5.432784 6.439317 21 H 2.183513 2.804217 3.647750 4.552905 5.691650 22 H 1.093636 2.094542 2.698710 4.099662 5.060242 23 H 1.095416 2.070060 3.341790 4.513938 5.759884 6 7 8 9 10 6 C 0.000000 7 C 1.396860 0.000000 8 C 2.429768 1.390230 0.000000 9 H 3.397721 2.132989 1.083597 0.000000 10 H 2.156532 1.087927 2.138037 2.432367 0.000000 11 H 1.086004 2.164091 3.413985 4.289871 2.495237 12 H 2.154508 3.387144 3.867291 4.950535 4.294845 13 H 3.396440 3.860177 3.407406 4.323553 4.947950 14 C 5.105206 4.898159 3.772329 4.154400 5.862269 15 H 5.042658 5.050601 4.095261 4.633127 6.065810 16 H 5.252735 5.186526 4.174761 4.642285 6.175872 17 H 6.108695 5.770179 4.535816 4.709006 6.667966 18 C 5.613896 4.757841 3.509727 3.154998 5.291590 19 H 4.948329 4.085053 3.022006 2.740903 4.551707 20 H 6.488751 5.496456 4.268694 3.678048 5.872875 21 H 6.085766 5.429473 4.224663 4.073976 6.077718 22 H 5.031809 3.972010 2.631100 1.988401 4.411260 23 H 6.109670 5.305021 3.916854 3.581833 5.936789 11 12 13 14 15 11 H 0.000000 12 H 2.496608 0.000000 13 H 4.291709 2.436573 0.000000 14 C 6.163011 4.835458 2.482438 0.000000 15 H 6.046721 4.472893 2.141584 1.095734 0.000000 16 H 6.268517 4.762130 2.424416 1.103431 1.776256 17 H 7.179438 5.917085 3.553469 1.092875 1.768340 18 C 6.619067 6.355603 4.718137 3.271272 4.305338 19 H 5.883862 5.859100 4.585089 3.726334 4.676474 20 H 7.462301 7.390691 5.797106 4.210759 5.246062 21 H 7.097558 6.489370 4.647173 3.059069 4.148544 22 H 6.038223 6.087918 4.653261 3.353186 4.045051 23 H 7.181485 6.650681 4.673004 2.564707 3.390357 16 17 18 19 20 16 H 0.000000 17 H 1.777229 0.000000 18 C 3.361332 3.345410 0.000000 19 H 3.686633 4.073979 1.095017 0.000000 20 H 4.359568 4.087497 1.096689 1.776738 0.000000 21 H 2.859842 3.052146 1.095762 1.773117 1.773974 22 H 4.032395 3.453330 2.167927 2.533112 2.496436 23 H 3.269372 2.146869 2.171042 3.080788 2.515748 21 22 23 21 H 0.000000 22 H 3.082421 0.000000 23 H 2.526666 1.746578 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190982 -0.626568 -0.463005 2 7 0 1.201719 0.449914 -0.422431 3 6 0 -0.147183 0.179388 -0.201214 4 6 0 -1.040643 1.201275 0.195209 5 6 0 -2.401686 0.944133 0.356368 6 6 0 -2.925566 -0.329705 0.151461 7 6 0 -2.049388 -1.354235 -0.214417 8 6 0 -0.690108 -1.116922 -0.384064 9 1 0 -0.050970 -1.943451 -0.671353 10 1 0 -2.427879 -2.362368 -0.369327 11 1 0 -3.985823 -0.525270 0.281895 12 1 0 -3.054665 1.760511 0.657662 13 1 0 -0.672356 2.199919 0.396106 14 6 0 1.712371 1.782214 -0.152616 15 1 0 1.135718 2.535022 -0.701600 16 1 0 1.691258 2.055976 0.916107 17 1 0 2.748326 1.839133 -0.496029 18 6 0 2.569370 -1.188630 0.915492 19 1 0 1.686812 -1.596113 1.419585 20 1 0 3.311610 -1.990098 0.818250 21 1 0 2.995631 -0.407584 1.554994 22 1 0 1.820822 -1.431168 -1.104597 23 1 0 3.080587 -0.229607 -0.963964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5193437 0.9304999 0.7404680 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9722003340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003440 0.000907 -0.000318 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530325860 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243053 0.001201842 0.001000355 2 7 -0.002666636 -0.001067905 -0.001604678 3 6 0.002579799 -0.000002331 0.000101944 4 6 0.000553839 -0.000244249 -0.000852730 5 6 -0.001020936 0.001005760 0.000641932 6 6 0.000505448 -0.000674645 -0.000823906 7 6 0.001294714 -0.000230570 0.000505879 8 6 -0.002313151 0.000911805 0.000656070 9 1 0.000339655 0.000089591 -0.000107360 10 1 -0.000252374 0.000067760 0.000065735 11 1 -0.000069309 0.000057613 0.000001680 12 1 0.000032178 -0.000107943 -0.000229301 13 1 -0.000026808 -0.000417948 0.000568605 14 6 0.000775012 0.000818072 0.000142539 15 1 -0.000430518 -0.000236560 -0.000078562 16 1 0.000046639 -0.000387091 0.000009641 17 1 -0.000133918 0.000006810 0.000107970 18 6 0.000003386 -0.000561654 0.000326421 19 1 -0.000049209 0.000268285 -0.000339652 20 1 0.000024610 -0.000046851 0.000112196 21 1 0.000037624 0.000078503 -0.000116513 22 1 -0.000367526 -0.000615763 0.000093821 23 1 -0.000105571 0.000087473 -0.000182086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666636 RMS 0.000749411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644156 RMS 0.000355603 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.78D-04 DEPred=-5.90D-05 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.8203D+00 2.3277D-01 Trust test= 3.02D+00 RLast= 7.76D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00289 0.00891 0.01083 0.01562 Eigenvalues --- 0.02425 0.02534 0.02767 0.02804 0.02846 Eigenvalues --- 0.02867 0.02877 0.02880 0.02895 0.04009 Eigenvalues --- 0.05462 0.05529 0.05579 0.07151 0.07649 Eigenvalues --- 0.09996 0.12987 0.15647 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16027 0.16033 Eigenvalues --- 0.16097 0.16159 0.17040 0.21456 0.22006 Eigenvalues --- 0.22081 0.23710 0.24122 0.24699 0.29002 Eigenvalues --- 0.31939 0.32006 0.32060 0.32120 0.32138 Eigenvalues --- 0.32162 0.32225 0.32386 0.33218 0.33231 Eigenvalues --- 0.33302 0.33459 0.35055 0.37179 0.37499 Eigenvalues --- 0.43199 0.47739 0.49942 0.52754 0.55976 Eigenvalues --- 0.56726 0.57322 0.60305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.64910326D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27422 0.19324 -2.00000 1.58850 -0.04329 RFO-DIIS coefs: -0.01267 Iteration 1 RMS(Cart)= 0.05606042 RMS(Int)= 0.00101319 Iteration 2 RMS(Cart)= 0.00127482 RMS(Int)= 0.00047287 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00047287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76385 -0.00105 0.00124 -0.00692 -0.00569 2.75816 R2 2.90265 -0.00017 -0.00080 -0.00029 -0.00109 2.90156 R3 2.06667 0.00037 0.00184 0.00175 0.00359 2.07026 R4 2.07004 0.00012 0.00051 0.00026 0.00077 2.07081 R5 2.63321 0.00164 0.00863 -0.00457 0.00406 2.63726 R6 2.74407 0.00002 0.00194 -0.00171 0.00023 2.74430 R7 2.67226 -0.00026 -0.00248 0.00096 -0.00151 2.67075 R8 2.67823 -0.00141 -0.00437 -0.00131 -0.00568 2.67255 R9 2.63516 -0.00039 0.00005 -0.00213 -0.00208 2.63308 R10 2.04692 0.00001 0.00046 0.00044 0.00091 2.04783 R11 2.63147 0.00081 0.00171 0.00158 0.00329 2.63476 R12 2.05592 -0.00025 -0.00072 -0.00021 -0.00092 2.05500 R13 2.63968 -0.00052 -0.00035 -0.00175 -0.00211 2.63758 R14 2.05225 -0.00007 -0.00016 0.00007 -0.00009 2.05216 R15 2.62715 0.00088 0.00157 0.00156 0.00313 2.63029 R16 2.05588 -0.00024 -0.00070 -0.00025 -0.00095 2.05493 R17 2.04770 0.00001 0.00102 -0.00025 0.00077 2.04847 R18 2.07064 0.00005 -0.00022 0.00189 0.00167 2.07231 R19 2.08518 -0.00036 -0.00107 -0.00154 -0.00260 2.08258 R20 2.06523 0.00006 0.00048 -0.00055 -0.00007 2.06517 R21 2.06928 -0.00006 -0.00028 0.00000 -0.00027 2.06901 R22 2.07244 -0.00010 -0.00024 0.00008 -0.00016 2.07229 R23 2.07069 0.00003 0.00006 0.00033 0.00039 2.07108 A1 1.99441 0.00085 0.00756 0.00206 0.00960 2.00401 A2 1.90587 -0.00040 -0.00364 -0.00128 -0.00496 1.90091 A3 1.87053 -0.00018 -0.00034 0.00101 0.00069 1.87123 A4 1.91842 0.00004 0.00002 0.00405 0.00405 1.92247 A5 1.92087 -0.00033 -0.00288 -0.00325 -0.00615 1.91473 A6 1.84751 -0.00005 -0.00137 -0.00310 -0.00447 1.84304 A7 2.11330 -0.00063 -0.01776 0.00562 -0.00963 2.10367 A8 2.02928 0.00084 -0.00021 0.01184 0.01445 2.04373 A9 2.08180 -0.00028 -0.00375 -0.00112 -0.00192 2.07988 A10 2.11278 0.00031 0.00796 -0.00515 0.00283 2.11561 A11 2.12696 -0.00025 -0.01002 0.00701 -0.00301 2.12395 A12 2.04328 -0.00006 0.00195 -0.00176 0.00024 2.04352 A13 2.11276 0.00030 -0.00064 0.00154 0.00090 2.11366 A14 2.09834 0.00020 0.00216 0.00073 0.00285 2.10119 A15 2.07194 -0.00050 -0.00142 -0.00215 -0.00361 2.06833 A16 2.11633 -0.00019 -0.00096 0.00001 -0.00094 2.11539 A17 2.07082 0.00016 0.00099 0.00023 0.00121 2.07202 A18 2.09599 0.00003 0.00000 -0.00022 -0.00023 2.09576 A19 2.06407 -0.00016 0.00118 -0.00096 0.00024 2.06430 A20 2.11105 0.00002 -0.00101 -0.00001 -0.00103 2.11002 A21 2.10803 0.00014 -0.00016 0.00097 0.00081 2.10884 A22 2.11770 -0.00024 -0.00249 0.00046 -0.00200 2.11571 A23 2.09293 0.00022 0.00156 0.00076 0.00232 2.09526 A24 2.07255 0.00003 0.00089 -0.00123 -0.00034 2.07221 A25 2.11174 0.00036 0.00107 0.00073 0.00179 2.11353 A26 2.10125 0.00010 -0.00233 0.00332 0.00094 2.10219 A27 2.07014 -0.00046 0.00129 -0.00392 -0.00267 2.06746 A28 1.93071 0.00015 -0.00071 0.00492 0.00422 1.93493 A29 1.98326 -0.00016 0.00070 -0.00443 -0.00374 1.97953 A30 1.89943 0.00013 0.00023 0.00097 0.00122 1.90064 A31 1.88046 0.00014 0.00180 0.00073 0.00252 1.88298 A32 1.88141 -0.00032 -0.00264 -0.00307 -0.00569 1.87572 A33 1.88553 0.00005 0.00042 0.00078 0.00120 1.88673 A34 1.92918 0.00063 0.00449 0.00477 0.00927 1.93845 A35 1.93325 -0.00025 -0.00324 -0.00068 -0.00392 1.92933 A36 1.93774 0.00012 0.00247 -0.00200 0.00046 1.93821 A37 1.89057 -0.00021 -0.00156 -0.00087 -0.00242 1.88815 A38 1.88611 -0.00029 -0.00079 -0.00141 -0.00220 1.88391 A39 1.88533 -0.00002 -0.00155 0.00009 -0.00148 1.88386 D1 -1.32857 0.00022 0.02922 -0.00022 0.02941 -1.29916 D2 1.44867 -0.00001 -0.00990 0.04824 0.03796 1.48663 D3 0.82784 0.00058 0.03182 0.00558 0.03780 0.86563 D4 -2.67810 0.00034 -0.00730 0.05404 0.04634 -2.63176 D5 2.82152 0.00023 0.02827 0.00185 0.03050 2.85201 D6 -0.68442 -0.00001 -0.01085 0.05031 0.03904 -0.64538 D7 1.04534 0.00005 -0.00139 -0.00598 -0.00735 1.03800 D8 3.14094 0.00003 -0.00251 -0.00440 -0.00689 3.13405 D9 -1.04759 -0.00008 -0.00501 -0.00605 -0.01104 -1.05863 D10 -1.10429 -0.00008 -0.00207 -0.00895 -0.01103 -1.11533 D11 0.99130 -0.00010 -0.00319 -0.00736 -0.01057 0.98073 D12 3.08596 -0.00021 -0.00569 -0.00902 -0.01472 3.07124 D13 -3.13250 0.00015 0.00127 -0.00565 -0.00439 -3.13690 D14 -1.03690 0.00013 0.00015 -0.00407 -0.00393 -1.04084 D15 1.05775 0.00002 -0.00234 -0.00573 -0.00808 1.04967 D16 2.84060 0.00025 -0.05901 0.11545 0.05620 2.89680 D17 -0.32079 0.00028 -0.06122 0.12151 0.05999 -0.26080 D18 0.07408 0.00027 -0.01897 0.06288 0.04420 0.11827 D19 -3.08732 0.00030 -0.02118 0.06893 0.04799 -3.03933 D20 2.53987 -0.00012 0.03395 -0.09842 -0.06478 2.47510 D21 -1.62560 0.00006 0.03623 -0.09696 -0.06101 -1.68661 D22 0.47599 0.00010 0.03738 -0.09817 -0.06106 0.41493 D23 -0.95915 -0.00044 -0.00892 -0.04947 -0.05811 -1.01726 D24 1.15856 -0.00026 -0.00664 -0.04800 -0.05435 1.10421 D25 -3.02304 -0.00021 -0.00548 -0.04921 -0.05440 -3.07743 D26 3.08907 0.00015 0.00549 0.00739 0.01303 3.10211 D27 -0.07070 0.00034 0.01205 0.01542 0.02763 -0.04307 D28 -0.03363 0.00012 0.00795 0.00152 0.00944 -0.02419 D29 3.08978 0.00031 0.01451 0.00955 0.02404 3.11382 D30 -3.09241 -0.00014 -0.00608 -0.00453 -0.01045 -3.10286 D31 0.03692 0.00004 -0.00320 0.00734 0.00425 0.04117 D32 0.03013 -0.00010 -0.00806 0.00125 -0.00678 0.02336 D33 -3.12372 0.00008 -0.00519 0.01312 0.00792 -3.11579 D34 0.01598 -0.00006 -0.00265 -0.00288 -0.00552 0.01046 D35 -3.13616 -0.00000 -0.00077 0.00031 -0.00048 -3.13665 D36 -3.10770 -0.00025 -0.00918 -0.01082 -0.01992 -3.12762 D37 0.02334 -0.00020 -0.00730 -0.00763 -0.01487 0.00846 D38 0.00647 -0.00004 -0.00280 0.00140 -0.00143 0.00504 D39 3.13765 0.00001 0.00051 0.00123 0.00172 3.13937 D40 -3.12442 -0.00009 -0.00472 -0.00184 -0.00655 -3.13097 D41 0.00676 -0.00005 -0.00141 -0.00201 -0.00340 0.00336 D42 -0.00999 0.00006 0.00270 0.00142 0.00411 -0.00588 D43 3.12844 0.00003 0.00442 -0.00320 0.00124 3.12968 D44 -3.14119 0.00002 -0.00060 0.00160 0.00098 -3.14021 D45 -0.00276 -0.00001 0.00111 -0.00302 -0.00189 -0.00465 D46 -0.00885 0.00001 0.00285 -0.00280 0.00010 -0.00876 D47 -3.13840 -0.00017 0.00010 -0.01451 -0.01434 3.13044 D48 3.13586 0.00004 0.00115 0.00177 0.00293 3.13879 D49 0.00631 -0.00014 -0.00160 -0.00994 -0.01151 -0.00520 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.166111 0.001800 NO RMS Displacement 0.056188 0.001200 NO Predicted change in Energy=-1.477357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089343 -0.041525 0.032514 2 7 0 0.091704 0.296396 1.440824 3 6 0 1.342304 0.165508 2.046224 4 6 0 1.612715 0.752630 3.303036 5 6 0 2.846815 0.581495 3.926878 6 6 0 3.861626 -0.163942 3.328184 7 6 0 3.614066 -0.733873 2.078384 8 6 0 2.386394 -0.573092 1.442520 9 1 0 2.246230 -1.026374 0.467865 10 1 0 4.389016 -1.311616 1.580235 11 1 0 4.822312 -0.292395 3.817958 12 1 0 3.011481 1.046828 4.895857 13 1 0 0.859730 1.351489 3.801743 14 6 0 -0.898520 1.170906 2.043843 15 1 0 -1.116671 0.862537 3.073352 16 1 0 -0.592982 2.229544 2.065134 17 1 0 -1.828861 1.097375 1.475200 18 6 0 0.489940 0.981248 -0.955383 19 1 0 1.567556 1.105283 -0.806717 20 1 0 0.322350 0.655484 -1.988987 21 1 0 0.016744 1.961760 -0.829589 22 1 0 0.341378 -1.031542 -0.153343 23 1 0 -1.166080 -0.151766 -0.138702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459557 0.000000 3 C 2.479416 1.395580 0.000000 4 C 3.771472 2.447337 1.413298 0.000000 5 C 4.916833 3.721879 2.444066 1.393366 0.000000 6 C 5.146511 4.241032 2.845863 2.428649 1.394257 7 C 4.287210 3.724912 2.443526 2.777565 2.394952 8 C 2.898267 2.453899 1.414253 2.411978 2.777966 9 H 2.571840 2.708940 2.174599 3.406522 3.861439 10 H 4.905534 4.590428 3.417820 3.864842 3.386589 11 H 6.206197 5.326922 3.931815 3.414489 2.162900 12 H 5.869560 4.585357 3.418082 2.140135 1.087461 13 H 4.128961 2.697596 2.172850 1.083664 2.134726 14 C 2.483989 1.452220 2.456038 2.840215 4.233292 15 H 3.334581 2.108514 2.754523 2.741237 4.064075 16 H 3.089167 2.143739 2.829476 2.928955 4.244333 17 H 2.530683 2.081181 3.354211 3.912068 5.304601 18 C 1.535438 2.523772 3.225152 4.409878 5.436096 19 H 2.182840 2.807826 3.012174 4.125103 4.931306 20 H 2.177563 3.456262 4.190861 5.447934 6.432407 21 H 2.183489 2.816706 3.640595 4.592135 5.704245 22 H 1.095535 2.089767 2.696827 4.092203 5.052455 23 H 1.095824 2.068277 3.341639 4.514996 5.759334 6 7 8 9 10 6 C 0.000000 7 C 1.395746 0.000000 8 C 2.428876 1.391888 0.000000 9 H 3.396279 2.133144 1.084003 0.000000 10 H 2.156530 1.087422 2.138896 2.431103 0.000000 11 H 1.085955 2.163534 3.413970 4.289295 2.496790 12 H 2.155530 3.387057 3.865283 4.948827 4.295720 13 H 3.395904 3.860708 3.405973 4.323351 4.948039 14 C 5.107870 4.898245 3.767463 4.147433 5.859683 15 H 5.089404 5.091007 4.122148 4.654637 6.104828 16 H 5.212255 5.145995 4.137523 4.605800 6.131496 17 H 6.116053 5.774318 4.534303 4.704402 6.669052 18 C 5.570338 4.680336 3.429643 3.023366 5.185497 19 H 4.896028 3.986792 2.923441 2.574708 4.415833 20 H 6.439739 5.413799 4.188665 3.544868 5.757308 21 H 6.048867 5.353828 4.147674 3.947524 5.969841 22 H 5.026520 3.972367 2.634207 2.003594 4.412154 23 H 6.107148 5.301331 3.911246 3.574454 5.929509 11 12 13 14 15 11 H 0.000000 12 H 2.496896 0.000000 13 H 4.290067 2.433092 0.000000 14 C 6.165765 4.841228 2.492843 0.000000 15 H 6.095885 4.516318 2.162357 1.096618 0.000000 16 H 6.225591 4.733283 2.428408 1.102053 1.777488 17 H 7.187355 5.927256 3.564533 1.092838 1.765348 18 C 6.570876 6.371773 4.785820 3.310460 4.338893 19 H 5.825338 5.882830 4.668998 3.769819 4.724293 20 H 7.407344 7.401734 5.857112 4.244986 5.266966 21 H 7.055097 6.525817 4.746819 3.117654 4.210210 22 H 6.032938 6.078116 4.646529 3.348993 4.015595 23 H 7.178842 6.650972 4.678759 2.566038 3.368760 16 17 18 19 20 16 H 0.000000 17 H 1.776858 0.000000 18 C 3.443034 3.361258 0.000000 19 H 3.765557 4.091804 1.094872 0.000000 20 H 4.444254 4.101654 1.096607 1.774999 0.000000 21 H 2.970335 3.076600 1.095967 1.771749 1.773121 22 H 4.053314 3.448822 2.171788 2.548810 2.493193 23 H 3.294840 2.145766 2.166354 3.082075 2.508114 21 22 23 21 H 0.000000 22 H 3.085864 0.000000 23 H 2.518609 1.745465 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189075 -0.597139 -0.476689 2 7 0 1.208020 0.480844 -0.400577 3 6 0 -0.142987 0.196809 -0.196263 4 6 0 -1.057232 1.210284 0.170391 5 6 0 -2.413634 0.933322 0.328304 6 6 0 -2.914301 -0.354596 0.142426 7 6 0 -2.019176 -1.368664 -0.201846 8 6 0 -0.661572 -1.108158 -0.364324 9 1 0 -0.004868 -1.931279 -0.621763 10 1 0 -2.376751 -2.385882 -0.342897 11 1 0 -3.972101 -0.565270 0.268814 12 1 0 -3.083422 1.743531 0.606717 13 1 0 -0.713403 2.224124 0.338429 14 6 0 1.707048 1.808666 -0.089446 15 1 0 1.170194 2.572389 -0.664846 16 1 0 1.624037 2.068720 0.978263 17 1 0 2.761213 1.865793 -0.371877 18 6 0 2.535380 -1.249725 0.869333 19 1 0 1.644634 -1.679455 1.339066 20 1 0 3.269793 -2.052130 0.730302 21 1 0 2.963024 -0.517308 1.563471 22 1 0 1.830308 -1.354653 -1.182136 23 1 0 3.095603 -0.179275 -0.928826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4949052 0.9424057 0.7406488 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.3150228145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999959 -0.008593 0.002126 -0.001642 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530458826 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426951 -0.000295487 -0.000066253 2 7 0.000227063 -0.000403525 0.000542943 3 6 -0.000154923 0.000419581 -0.000521586 4 6 -0.000478625 0.000345258 0.000410032 5 6 0.000119280 -0.000242606 0.000014749 6 6 0.000073544 -0.000078262 0.000070946 7 6 -0.000041862 0.000123166 0.000140714 8 6 0.000452376 -0.000274057 -0.000489589 9 1 0.000220762 -0.000030266 0.000471135 10 1 0.000014655 -0.000064205 0.000008296 11 1 0.000010259 0.000081748 -0.000015552 12 1 0.000040041 0.000032836 0.000005367 13 1 -0.000025422 -0.000162473 -0.000166008 14 6 -0.000020579 -0.000098555 -0.000159157 15 1 0.000089436 0.000026866 -0.000053419 16 1 0.000094842 0.000145348 0.000142959 17 1 0.000093657 0.000052596 -0.000121044 18 6 0.000095184 0.000150084 -0.000187633 19 1 -0.000144204 -0.000008096 0.000024385 20 1 -0.000036418 -0.000041470 -0.000026263 21 1 -0.000041264 -0.000056042 0.000096020 22 1 -0.000287333 0.000230739 -0.000187063 23 1 0.000126482 0.000146821 0.000066021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542943 RMS 0.000215374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796520 RMS 0.000320656 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.33D-04 DEPred=-1.48D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.8203D+00 6.3543D-01 Trust test= 9.00D-01 RLast= 2.12D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00288 0.00844 0.01047 0.01608 Eigenvalues --- 0.02426 0.02468 0.02774 0.02814 0.02846 Eigenvalues --- 0.02867 0.02878 0.02880 0.02900 0.03943 Eigenvalues --- 0.05442 0.05493 0.05571 0.07162 0.07658 Eigenvalues --- 0.10083 0.12969 0.15492 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16027 0.16053 Eigenvalues --- 0.16096 0.16155 0.17050 0.20941 0.22007 Eigenvalues --- 0.22056 0.23784 0.24191 0.24886 0.28996 Eigenvalues --- 0.31937 0.32022 0.32064 0.32117 0.32138 Eigenvalues --- 0.32189 0.32224 0.32394 0.33218 0.33232 Eigenvalues --- 0.33297 0.33460 0.35052 0.37212 0.37983 Eigenvalues --- 0.42358 0.47795 0.49941 0.52720 0.55812 Eigenvalues --- 0.56639 0.57203 0.61027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.45797825D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91665 0.55516 -0.22648 -0.15872 -0.03523 RFO-DIIS coefs: -0.09199 0.04060 Iteration 1 RMS(Cart)= 0.03298917 RMS(Int)= 0.00030145 Iteration 2 RMS(Cart)= 0.00046363 RMS(Int)= 0.00015325 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75816 0.00033 -0.00222 0.00063 -0.00160 2.75657 R2 2.90156 0.00004 0.00056 -0.00012 0.00044 2.90200 R3 2.07026 -0.00029 0.00127 -0.00108 0.00019 2.07045 R4 2.07081 -0.00015 0.00023 -0.00068 -0.00044 2.07036 R5 2.63726 0.00016 -0.00420 0.00032 -0.00389 2.63337 R6 2.74430 -0.00018 -0.00030 -0.00012 -0.00041 2.74388 R7 2.67075 0.00023 0.00070 0.00092 0.00162 2.67237 R8 2.67255 0.00066 -0.00025 0.00149 0.00124 2.67379 R9 2.63308 0.00018 -0.00120 0.00065 -0.00055 2.63253 R10 2.04783 -0.00015 0.00082 -0.00122 -0.00040 2.04742 R11 2.63476 -0.00008 0.00014 -0.00015 -0.00001 2.63475 R12 2.05500 0.00002 0.00035 -0.00027 0.00008 2.05508 R13 2.63758 -0.00001 -0.00082 0.00033 -0.00049 2.63709 R14 2.05216 -0.00001 0.00045 -0.00047 -0.00003 2.05213 R15 2.63029 0.00013 -0.00011 0.00022 0.00011 2.63040 R16 2.05493 0.00004 0.00036 -0.00024 0.00012 2.05505 R17 2.04847 -0.00044 0.00075 -0.00146 -0.00071 2.04776 R18 2.07231 -0.00008 0.00097 -0.00069 0.00028 2.07259 R19 2.08258 0.00017 -0.00045 0.00044 -0.00000 2.08257 R20 2.06517 -0.00002 -0.00011 -0.00026 -0.00037 2.06480 R21 2.06901 -0.00014 0.00023 -0.00050 -0.00027 2.06874 R22 2.07229 0.00004 0.00031 -0.00021 0.00011 2.07239 R23 2.07108 -0.00002 0.00029 -0.00028 0.00001 2.07109 A1 2.00401 0.00002 0.00015 -0.00073 -0.00059 2.00342 A2 1.90091 0.00022 0.00011 0.00181 0.00192 1.90282 A3 1.87123 -0.00011 0.00216 -0.00267 -0.00051 1.87072 A4 1.92247 -0.00005 0.00066 0.00090 0.00155 1.92402 A5 1.91473 -0.00008 -0.00122 -0.00026 -0.00149 1.91324 A6 1.84304 -0.00001 -0.00201 0.00103 -0.00098 1.84206 A7 2.10367 0.00180 0.00203 0.00548 0.00657 2.11023 A8 2.04373 -0.00089 0.00674 -0.00440 0.00152 2.04525 A9 2.07988 -0.00093 0.00337 -0.00218 0.00028 2.08016 A10 2.11561 -0.00140 -0.00031 -0.00328 -0.00361 2.11200 A11 2.12395 0.00156 0.00191 0.00317 0.00506 2.12901 A12 2.04352 -0.00016 -0.00148 0.00005 -0.00144 2.04208 A13 2.11366 0.00006 0.00083 -0.00020 0.00063 2.11429 A14 2.10119 -0.00020 0.00090 -0.00106 -0.00016 2.10103 A15 2.06833 0.00014 -0.00172 0.00126 -0.00047 2.06786 A16 2.11539 0.00007 0.00023 0.00035 0.00057 2.11596 A17 2.07202 -0.00001 -0.00022 -0.00023 -0.00045 2.07157 A18 2.09576 -0.00006 0.00001 -0.00012 -0.00012 2.09564 A19 2.06430 -0.00001 -0.00062 -0.00031 -0.00092 2.06338 A20 2.11002 -0.00002 0.00044 0.00004 0.00048 2.11050 A21 2.10884 0.00004 0.00017 0.00027 0.00044 2.10927 A22 2.11571 0.00018 0.00029 0.00087 0.00115 2.11686 A23 2.09526 -0.00009 0.00009 -0.00038 -0.00030 2.09495 A24 2.07221 -0.00008 -0.00037 -0.00048 -0.00086 2.07135 A25 2.11353 -0.00013 0.00071 -0.00076 -0.00006 2.11347 A26 2.10219 0.00031 0.00123 0.00078 0.00197 2.10416 A27 2.06746 -0.00017 -0.00187 -0.00001 -0.00192 2.06554 A28 1.93493 -0.00006 0.00300 -0.00079 0.00221 1.93714 A29 1.97953 0.00003 -0.00247 0.00046 -0.00200 1.97753 A30 1.90064 -0.00008 0.00142 -0.00072 0.00070 1.90135 A31 1.88298 -0.00005 0.00041 -0.00108 -0.00065 1.88233 A32 1.87572 0.00013 -0.00239 0.00192 -0.00048 1.87524 A33 1.88673 0.00004 -0.00010 0.00032 0.00023 1.88696 A34 1.93845 -0.00000 0.00085 -0.00056 0.00028 1.93873 A35 1.92933 -0.00002 0.00141 -0.00052 0.00088 1.93021 A36 1.93821 -0.00016 -0.00088 -0.00094 -0.00182 1.93639 A37 1.88815 0.00005 -0.00068 0.00102 0.00034 1.88849 A38 1.88391 0.00006 -0.00053 0.00035 -0.00018 1.88373 A39 1.88386 0.00009 -0.00022 0.00075 0.00053 1.88439 D1 -1.29916 0.00004 -0.01246 -0.00131 -0.01384 -1.31299 D2 1.48663 -0.00025 0.01808 -0.00521 0.01294 1.49958 D3 0.86563 0.00017 -0.01140 0.00077 -0.01071 0.85493 D4 -2.63176 -0.00013 0.01913 -0.00313 0.01607 -2.61569 D5 2.85201 0.00021 -0.01258 0.00149 -0.01117 2.84085 D6 -0.64538 -0.00009 0.01796 -0.00241 0.01561 -0.62977 D7 1.03800 0.00013 -0.00335 0.00263 -0.00072 1.03728 D8 3.13405 0.00017 -0.00274 0.00320 0.00047 3.13453 D9 -1.05863 0.00016 -0.00266 0.00319 0.00054 -1.05809 D10 -1.11533 -0.00014 -0.00411 0.00005 -0.00406 -1.11939 D11 0.98073 -0.00010 -0.00349 0.00063 -0.00287 0.97786 D12 3.07124 -0.00011 -0.00342 0.00062 -0.00281 3.06843 D13 -3.13690 -0.00006 -0.00134 -0.00156 -0.00291 -3.13980 D14 -1.04084 -0.00002 -0.00073 -0.00098 -0.00171 -1.04255 D15 1.04967 -0.00003 -0.00066 -0.00099 -0.00165 1.04802 D16 2.89680 -0.00005 0.05395 0.00074 0.05453 2.95132 D17 -0.26080 -0.00019 0.05850 -0.00330 0.05506 -0.20573 D18 0.11827 0.00022 0.02168 0.00511 0.02694 0.14521 D19 -3.03933 0.00009 0.02623 0.00108 0.02747 -3.01185 D20 2.47510 -0.00016 -0.04327 -0.00035 -0.04374 2.43136 D21 -1.68661 -0.00025 -0.04225 -0.00200 -0.04437 -1.73098 D22 0.41493 -0.00024 -0.04297 -0.00179 -0.04489 0.37003 D23 -1.01726 0.00013 -0.01368 -0.00255 -0.01610 -1.03337 D24 1.10421 0.00004 -0.01265 -0.00421 -0.01674 1.08747 D25 -3.07743 0.00005 -0.01338 -0.00400 -0.01726 -3.09470 D26 3.10211 -0.00008 0.00295 -0.00428 -0.00134 3.10076 D27 -0.04307 -0.00004 0.00265 -0.00361 -0.00097 -0.04404 D28 -0.02419 0.00004 -0.00147 -0.00045 -0.00191 -0.02610 D29 3.11382 0.00007 -0.00178 0.00022 -0.00154 3.11228 D30 -3.10286 0.00009 -0.00098 0.00346 0.00247 -3.10039 D31 0.04117 0.00001 0.00297 0.00090 0.00390 0.04507 D32 0.02336 -0.00005 0.00342 -0.00045 0.00296 0.02632 D33 -3.11579 -0.00013 0.00737 -0.00300 0.00439 -3.11141 D34 0.01046 0.00001 -0.00133 0.00126 -0.00007 0.01038 D35 -3.13665 -0.00003 0.00038 -0.00035 0.00002 -3.13663 D36 -3.12762 -0.00003 -0.00106 0.00061 -0.00044 -3.12806 D37 0.00846 -0.00006 0.00065 -0.00100 -0.00035 0.00811 D38 0.00504 -0.00004 0.00222 -0.00113 0.00108 0.00612 D39 3.13937 -0.00004 0.00134 -0.00159 -0.00025 3.13911 D40 -3.13097 -0.00001 0.00050 0.00050 0.00099 -3.12998 D41 0.00336 -0.00001 -0.00038 0.00004 -0.00035 0.00301 D42 -0.00588 0.00003 -0.00025 0.00023 -0.00001 -0.00590 D43 3.12968 0.00007 -0.00333 0.00146 -0.00187 3.12781 D44 -3.14021 0.00003 0.00062 0.00070 0.00132 -3.13889 D45 -0.00465 0.00006 -0.00246 0.00192 -0.00053 -0.00518 D46 -0.00876 0.00001 -0.00263 0.00056 -0.00208 -0.01084 D47 3.13044 0.00009 -0.00656 0.00307 -0.00347 3.12697 D48 3.13879 -0.00002 0.00042 -0.00065 -0.00025 3.13854 D49 -0.00520 0.00006 -0.00352 0.00185 -0.00164 -0.00684 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.114018 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-1.145332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098120 -0.047626 0.039679 2 7 0 0.100723 0.315815 1.438326 3 6 0 1.348036 0.176171 2.043812 4 6 0 1.606042 0.733646 3.317582 5 6 0 2.836133 0.554782 3.946501 6 6 0 3.860662 -0.169256 3.338191 7 6 0 3.626338 -0.708253 2.072506 8 6 0 2.403334 -0.538874 1.429785 9 1 0 2.277770 -0.966039 0.441851 10 1 0 4.409341 -1.267262 1.565514 11 1 0 4.818400 -0.303606 3.832109 12 1 0 2.989945 0.997173 4.927976 13 1 0 0.845804 1.314976 3.825476 14 6 0 -0.884872 1.194815 2.041872 15 1 0 -1.119832 0.877706 3.065168 16 1 0 -0.564128 2.248469 2.079986 17 1 0 -1.809514 1.141925 1.462121 18 6 0 0.476994 0.952837 -0.973537 19 1 0 1.556686 1.073229 -0.838619 20 1 0 0.296080 0.609971 -1.999394 21 1 0 0.010754 1.938076 -0.859186 22 1 0 0.320741 -1.045179 -0.133123 23 1 0 -1.177413 -0.151140 -0.117568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458713 0.000000 3 C 2.481532 1.393522 0.000000 4 C 3.776136 2.443803 1.414155 0.000000 5 C 4.923006 3.718940 2.444995 1.393073 0.000000 6 C 5.154312 4.240510 2.847460 2.428779 1.394250 7 C 4.294229 3.725703 2.444114 2.776848 2.394064 8 C 2.903617 2.456132 1.414911 2.412210 2.777995 9 H 2.578774 2.715814 2.176081 3.407341 3.860989 10 H 4.912524 4.592004 3.418166 3.864176 3.385842 11 H 6.214517 5.326383 3.933398 3.414655 2.163169 12 H 5.875645 4.581431 3.418817 2.139627 1.087503 13 H 4.132788 2.692945 2.173347 1.083450 2.133999 14 C 2.484233 1.452000 2.454285 2.836330 4.228845 15 H 3.324714 2.109998 2.761465 2.741324 4.065794 16 H 3.106778 2.142173 2.819946 2.921639 4.232520 17 H 2.523340 2.081352 3.352784 3.908382 5.300840 18 C 1.535672 2.522789 3.235170 4.442578 5.470901 19 H 2.183141 2.806775 3.025997 4.170343 4.980275 20 H 2.178451 3.455809 4.200276 5.477366 6.465956 21 H 2.182390 2.813964 3.649662 4.630442 5.743770 22 H 1.095635 2.090495 2.699274 4.089448 5.052762 23 H 1.095589 2.066999 3.340148 4.508960 5.755304 6 7 8 9 10 6 C 0.000000 7 C 1.395487 0.000000 8 C 2.429493 1.391948 0.000000 9 H 3.395467 2.131696 1.083629 0.000000 10 H 2.156166 1.087485 2.138466 2.428364 0.000000 11 H 1.085940 2.163551 3.414535 4.288061 2.496681 12 H 2.155486 3.386324 3.865345 4.948405 4.295172 13 H 3.395550 3.859758 3.406170 4.324636 4.947139 14 C 5.105020 4.896287 3.767310 4.151103 5.858108 15 H 5.096665 5.101645 4.134474 4.671711 6.117320 16 H 5.196849 5.128574 4.122848 4.592704 6.112319 17 H 6.114714 5.774445 4.535881 4.710663 6.670010 18 C 5.594578 4.685720 3.422272 2.988009 5.180634 19 H 4.929282 3.991465 2.908839 2.513599 4.404021 20 H 6.465544 5.422980 4.185647 3.517184 5.757734 21 H 6.072941 5.354468 4.135107 3.907165 5.958266 22 H 5.034710 3.988144 2.652588 2.041279 4.432983 23 H 6.109402 5.308750 3.919998 3.593785 5.940565 11 12 13 14 15 11 H 0.000000 12 H 2.497238 0.000000 13 H 4.289682 2.431840 0.000000 14 C 6.162591 4.835583 2.488156 0.000000 15 H 6.102974 4.513823 2.152440 1.096768 0.000000 16 H 6.209237 4.723158 2.430237 1.102051 1.777184 17 H 7.185794 5.921816 3.558947 1.092644 1.765002 18 C 6.597021 6.414418 4.826769 3.317518 4.343575 19 H 5.860900 5.942528 4.724148 3.777990 4.737249 20 H 7.435888 7.442802 5.893076 4.250708 5.265575 21 H 7.081444 6.576635 4.799128 3.125816 4.219380 22 H 6.041683 6.075408 4.638592 3.346891 4.000226 23 H 7.181432 6.644020 4.668029 2.561318 3.345392 16 17 18 19 20 16 H 0.000000 17 H 1.776846 0.000000 18 C 3.476580 3.346089 0.000000 19 H 3.794377 4.077919 1.094729 0.000000 20 H 4.479507 4.086391 1.096663 1.775144 0.000000 21 H 3.010908 3.055438 1.095971 1.771521 1.773513 22 H 4.065583 3.444738 2.173195 2.552046 2.494614 23 H 3.311115 2.137051 2.165297 3.081280 2.508335 21 22 23 21 H 0.000000 22 H 3.085947 0.000000 23 H 2.515266 1.744710 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193871 -0.575479 -0.494376 2 7 0 1.203752 0.489620 -0.380050 3 6 0 -0.144419 0.195749 -0.185175 4 6 0 -1.069762 1.210333 0.152750 5 6 0 -2.425905 0.928238 0.300916 6 6 0 -2.917734 -0.365612 0.133620 7 6 0 -2.012604 -1.380182 -0.180661 8 6 0 -0.654399 -1.115858 -0.332086 9 1 0 0.007943 -1.941904 -0.562739 10 1 0 -2.362400 -2.402339 -0.305008 11 1 0 -3.975590 -0.580218 0.252580 12 1 0 -3.103080 1.739767 0.556881 13 1 0 -0.734308 2.229173 0.305393 14 6 0 1.692778 1.818005 -0.056704 15 1 0 1.166593 2.583182 -0.640256 16 1 0 1.586401 2.074095 1.009888 17 1 0 2.752299 1.878869 -0.316667 18 6 0 2.560923 -1.258322 0.831251 19 1 0 1.679634 -1.708043 1.299770 20 1 0 3.301997 -2.049497 0.665355 21 1 0 2.988080 -0.537790 1.538021 22 1 0 1.837953 -1.317857 -1.217297 23 1 0 3.091712 -0.136016 -0.942785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5024951 0.9416648 0.7366947 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1780092627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.002173 -0.000365 -0.002551 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530453179 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117387 -0.000122663 -0.000386472 2 7 -0.000386345 -0.000332436 0.000131099 3 6 0.000868085 0.000346174 0.000310005 4 6 -0.000234270 0.000314699 0.000061742 5 6 0.000134450 -0.000039097 0.000127767 6 6 0.000020910 -0.000091924 -0.000009223 7 6 0.000193792 0.000068027 0.000048009 8 6 -0.000226335 -0.000241307 -0.000295653 9 1 -0.000281346 -0.000163104 0.000115610 10 1 -0.000001684 -0.000049321 0.000009784 11 1 -0.000009088 0.000054131 -0.000004340 12 1 0.000032932 0.000009042 0.000010234 13 1 -0.000079712 -0.000171972 -0.000082502 14 6 -0.000266441 0.000071220 0.000066894 15 1 -0.000029600 0.000006862 0.000033454 16 1 0.000082003 -0.000048467 0.000114415 17 1 0.000103492 0.000087297 -0.000143260 18 6 0.000010492 0.000097253 -0.000138698 19 1 -0.000108122 0.000073621 -0.000036449 20 1 -0.000049406 -0.000050814 0.000020248 21 1 0.000005689 -0.000028256 0.000021175 22 1 0.000323541 0.000132634 0.000040902 23 1 0.000014348 0.000078401 -0.000014741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868085 RMS 0.000185152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507660 RMS 0.000146988 Search for a local minimum. Step number 10 out of a maximum of 121 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 7 8 9 10 DE= 5.65D-06 DEPred=-1.15D-05 R=-4.93D-01 Trust test=-4.93D-01 RLast= 1.25D-01 DXMaxT set to 5.41D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00292 0.00784 0.01160 0.01927 Eigenvalues --- 0.02454 0.02466 0.02791 0.02843 0.02866 Eigenvalues --- 0.02872 0.02880 0.02890 0.02908 0.03922 Eigenvalues --- 0.05441 0.05487 0.05592 0.07168 0.07653 Eigenvalues --- 0.10102 0.12992 0.15368 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16013 0.16028 0.16071 Eigenvalues --- 0.16095 0.16184 0.17068 0.20977 0.22006 Eigenvalues --- 0.22056 0.23895 0.24250 0.24966 0.28981 Eigenvalues --- 0.31940 0.32020 0.32103 0.32121 0.32137 Eigenvalues --- 0.32192 0.32226 0.32390 0.33218 0.33231 Eigenvalues --- 0.33311 0.33460 0.35056 0.37378 0.37938 Eigenvalues --- 0.43125 0.47601 0.49940 0.53034 0.55897 Eigenvalues --- 0.56680 0.57593 0.60861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.00529829D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53873 0.14480 0.31647 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02480998 RMS(Int)= 0.00016468 Iteration 2 RMS(Cart)= 0.00027978 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75657 0.00042 0.00254 -0.00134 0.00120 2.75776 R2 2.90200 0.00010 0.00014 -0.00008 0.00006 2.90206 R3 2.07045 -0.00000 -0.00122 0.00126 0.00003 2.07048 R4 2.07036 -0.00002 -0.00004 0.00017 0.00014 2.07050 R5 2.63337 0.00050 0.00051 0.00300 0.00351 2.63689 R6 2.74388 0.00017 0.00012 0.00037 0.00048 2.74437 R7 2.67237 -0.00001 -0.00027 -0.00069 -0.00096 2.67141 R8 2.67379 -0.00010 0.00122 -0.00241 -0.00118 2.67261 R9 2.63253 0.00023 0.00091 -0.00057 0.00034 2.63287 R10 2.04742 -0.00007 -0.00010 0.00011 0.00001 2.04743 R11 2.63475 0.00014 -0.00104 0.00128 0.00024 2.63499 R12 2.05508 0.00002 0.00025 -0.00038 -0.00013 2.05496 R13 2.63709 0.00011 0.00089 -0.00086 0.00003 2.63712 R14 2.05213 -0.00002 0.00004 -0.00004 0.00001 2.05214 R15 2.63040 0.00019 -0.00104 0.00142 0.00037 2.63077 R16 2.05505 0.00002 0.00025 -0.00037 -0.00012 2.05493 R17 2.04776 -0.00001 0.00008 -0.00004 0.00005 2.04781 R18 2.07259 0.00004 -0.00066 0.00051 -0.00015 2.07244 R19 2.08257 -0.00002 0.00083 -0.00083 0.00000 2.08258 R20 2.06480 -0.00002 0.00019 0.00012 0.00031 2.06510 R21 2.06874 -0.00010 0.00021 -0.00042 -0.00021 2.06853 R22 2.07239 0.00001 0.00000 -0.00004 -0.00003 2.07236 R23 2.07109 -0.00003 -0.00013 0.00012 -0.00000 2.07108 A1 2.00342 0.00031 -0.00277 0.00495 0.00219 2.00560 A2 1.90282 -0.00017 0.00069 -0.00054 0.00016 1.90299 A3 1.87072 -0.00002 0.00002 -0.00095 -0.00093 1.86978 A4 1.92402 -0.00005 -0.00200 0.00186 -0.00013 1.92389 A5 1.91324 -0.00025 0.00263 -0.00442 -0.00179 1.91145 A6 1.84206 0.00017 0.00186 -0.00152 0.00034 1.84240 A7 2.11023 -0.00015 0.00002 -0.00289 -0.00289 2.10735 A8 2.04525 -0.00005 -0.00527 0.00264 -0.00267 2.04258 A9 2.08016 0.00018 0.00048 -0.00280 -0.00234 2.07782 A10 2.11200 0.00020 0.00077 0.00018 0.00095 2.11295 A11 2.12901 -0.00051 -0.00138 -0.00063 -0.00201 2.12700 A12 2.04208 0.00030 0.00059 0.00040 0.00098 2.04306 A13 2.11429 -0.00018 -0.00057 0.00032 -0.00025 2.11404 A14 2.10103 -0.00005 -0.00083 0.00074 -0.00008 2.10095 A15 2.06786 0.00023 0.00136 -0.00104 0.00034 2.06820 A16 2.11596 -0.00004 0.00003 -0.00056 -0.00053 2.11543 A17 2.07157 0.00005 -0.00017 0.00081 0.00064 2.07221 A18 2.09564 -0.00001 0.00013 -0.00025 -0.00012 2.09553 A19 2.06338 0.00009 0.00035 0.00026 0.00061 2.06399 A20 2.11050 -0.00007 0.00010 -0.00063 -0.00053 2.10997 A21 2.10927 -0.00001 -0.00046 0.00039 -0.00007 2.10920 A22 2.11686 -0.00005 0.00010 -0.00075 -0.00065 2.11621 A23 2.09495 0.00003 -0.00060 0.00088 0.00029 2.09524 A24 2.07135 0.00003 0.00051 -0.00013 0.00038 2.07172 A25 2.11347 -0.00012 -0.00054 0.00050 -0.00004 2.11344 A26 2.10416 -0.00015 -0.00121 0.00061 -0.00059 2.10358 A27 2.06554 0.00027 0.00173 -0.00112 0.00063 2.06617 A28 1.93714 0.00008 -0.00236 0.00165 -0.00071 1.93643 A29 1.97753 -0.00007 0.00211 -0.00144 0.00066 1.97818 A30 1.90135 -0.00009 -0.00071 0.00038 -0.00033 1.90102 A31 1.88233 -0.00004 -0.00050 0.00075 0.00026 1.88258 A32 1.87524 0.00009 0.00202 -0.00182 0.00020 1.87544 A33 1.88696 0.00004 -0.00049 0.00041 -0.00008 1.88688 A34 1.93873 0.00014 -0.00306 0.00465 0.00159 1.94032 A35 1.93021 -0.00011 0.00083 -0.00207 -0.00124 1.92897 A36 1.93639 -0.00004 0.00069 -0.00017 0.00052 1.93691 A37 1.88849 0.00002 0.00061 -0.00086 -0.00025 1.88823 A38 1.88373 -0.00005 0.00078 -0.00097 -0.00019 1.88354 A39 1.88439 0.00005 0.00022 -0.00071 -0.00049 1.88390 D1 -1.31299 -0.00023 -0.00293 0.00599 0.00308 -1.30992 D2 1.49958 -0.00025 -0.01798 -0.00474 -0.02274 1.47684 D3 0.85493 -0.00021 -0.00702 0.01165 0.00464 0.85957 D4 -2.61569 -0.00022 -0.02208 0.00091 -0.02118 -2.63687 D5 2.84085 -0.00010 -0.00450 0.00912 0.00463 2.84548 D6 -0.62977 -0.00012 -0.01956 -0.00162 -0.02118 -0.65095 D7 1.03728 -0.00002 0.00266 -0.00218 0.00047 1.03775 D8 3.13453 0.00001 0.00196 -0.00158 0.00038 3.13491 D9 -1.05809 -0.00003 0.00325 -0.00394 -0.00070 -1.05879 D10 -1.11939 0.00001 0.00536 -0.00666 -0.00129 -1.12067 D11 0.97786 0.00004 0.00467 -0.00605 -0.00138 0.97649 D12 3.06843 0.00000 0.00595 -0.00841 -0.00246 3.06598 D13 -3.13980 -0.00003 0.00273 -0.00331 -0.00058 -3.14038 D14 -1.04255 0.00001 0.00203 -0.00271 -0.00067 -1.04322 D15 1.04802 -0.00003 0.00332 -0.00507 -0.00175 1.04627 D16 2.95132 -0.00027 -0.04294 0.00246 -0.04044 2.91088 D17 -0.20573 -0.00039 -0.04439 -0.00156 -0.04591 -0.25164 D18 0.14521 -0.00021 -0.02641 0.01241 -0.01405 0.13116 D19 -3.01185 -0.00033 -0.02786 0.00838 -0.01952 -3.03137 D20 2.43136 -0.00002 0.04067 -0.02174 0.01895 2.45031 D21 -1.73098 -0.00006 0.03978 -0.02056 0.01923 -1.71175 D22 0.37003 -0.00012 0.04003 -0.02072 0.01933 0.38936 D23 -1.03337 -0.00010 0.02582 -0.03232 -0.00652 -1.03989 D24 1.08747 -0.00015 0.02492 -0.03115 -0.00624 1.08123 D25 -3.09470 -0.00020 0.02518 -0.03131 -0.00614 -3.10084 D26 3.10076 -0.00002 -0.00351 0.00335 -0.00016 3.10060 D27 -0.04404 0.00000 -0.00830 0.01032 0.00201 -0.04203 D28 -0.02610 0.00010 -0.00211 0.00719 0.00508 -0.02102 D29 3.11228 0.00012 -0.00690 0.01416 0.00725 3.11953 D30 -3.10039 0.00001 0.00217 -0.00256 -0.00039 -3.10078 D31 0.04507 -0.00008 -0.00314 -0.00007 -0.00322 0.04184 D32 0.02632 -0.00010 0.00078 -0.00643 -0.00565 0.02067 D33 -3.11141 -0.00020 -0.00453 -0.00394 -0.00848 -3.11989 D34 0.01038 -0.00003 0.00178 -0.00289 -0.00110 0.00928 D35 -3.13663 -0.00003 0.00014 -0.00129 -0.00114 -3.13777 D36 -3.12806 -0.00006 0.00651 -0.00973 -0.00323 -3.13130 D37 0.00811 -0.00005 0.00487 -0.00813 -0.00327 0.00485 D38 0.00612 -0.00004 -0.00005 -0.00243 -0.00248 0.00364 D39 3.13911 -0.00001 -0.00043 -0.00011 -0.00054 3.13858 D40 -3.12998 -0.00004 0.00161 -0.00406 -0.00245 -3.13243 D41 0.00301 -0.00001 0.00124 -0.00174 -0.00050 0.00251 D42 -0.00590 0.00004 -0.00130 0.00320 0.00190 -0.00399 D43 3.12781 0.00009 0.00047 0.00380 0.00427 3.13208 D44 -3.13889 0.00000 -0.00092 0.00088 -0.00004 -3.13893 D45 -0.00518 0.00006 0.00084 0.00149 0.00233 -0.00285 D46 -0.01084 0.00004 0.00093 0.00134 0.00227 -0.00857 D47 3.12697 0.00013 0.00614 -0.00109 0.00504 3.13201 D48 3.13854 -0.00001 -0.00081 0.00074 -0.00007 3.13847 D49 -0.00684 0.00008 0.00440 -0.00169 0.00270 -0.00414 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.101250 0.001800 NO RMS Displacement 0.024817 0.001200 NO Predicted change in Energy=-2.352934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090650 -0.044662 0.032961 2 7 0 0.097259 0.298443 1.438899 3 6 0 1.347533 0.166693 2.044326 4 6 0 1.611660 0.746601 3.306208 5 6 0 2.843640 0.575219 3.933909 6 6 0 3.862742 -0.164611 3.335267 7 6 0 3.620571 -0.729730 2.082502 8 6 0 2.395065 -0.568277 1.442083 9 1 0 2.260438 -1.019618 0.466136 10 1 0 4.397936 -1.304903 1.585142 11 1 0 4.822035 -0.292623 3.827857 12 1 0 3.003549 1.035704 4.905968 13 1 0 0.854288 1.338004 3.806710 14 6 0 -0.888533 1.178686 2.040925 15 1 0 -1.123958 0.862112 3.064194 16 1 0 -0.568016 2.232434 2.078351 17 1 0 -1.812849 1.125185 1.460405 18 6 0 0.475194 0.977616 -0.963611 19 1 0 1.552787 1.110546 -0.824634 20 1 0 0.301291 0.646447 -1.994491 21 1 0 -0.004153 1.955118 -0.837657 22 1 0 0.340239 -1.034540 -0.153940 23 1 0 -1.168161 -0.157485 -0.130480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459346 0.000000 3 C 2.481658 1.395380 0.000000 4 C 3.773340 2.445629 1.413648 0.000000 5 C 4.920539 3.720792 2.444536 1.393253 0.000000 6 C 5.152565 4.241403 2.846502 2.428687 1.394378 7 C 4.294542 3.726270 2.443713 2.777180 2.394623 8 C 2.904923 2.455835 1.414285 2.411967 2.778129 9 H 2.581820 2.713466 2.175182 3.406824 3.861228 10 H 4.913744 4.592160 3.417807 3.864462 3.386355 11 H 6.212664 5.327287 3.932445 3.414471 2.162971 12 H 5.872601 4.583737 3.418562 2.140132 1.087435 13 H 4.128662 2.694497 2.172845 1.083454 2.134372 14 C 2.482965 1.452257 2.454410 2.835243 4.228082 15 H 3.328413 2.109663 2.762608 2.748730 4.071921 16 H 3.097848 2.142851 2.817405 2.909694 4.222423 17 H 2.524302 2.081460 3.353756 3.908654 5.301280 18 C 1.535704 2.525107 3.235159 4.424508 5.455012 19 H 2.184229 2.810987 3.027196 4.147261 4.959497 20 H 2.177570 3.457007 4.199622 5.461181 6.450933 21 H 2.182791 2.817368 3.651211 4.609011 5.725547 22 H 1.095653 2.091176 2.699995 4.094093 5.056565 23 H 1.095661 2.066908 3.341195 4.511718 5.757661 6 7 8 9 10 6 C 0.000000 7 C 1.395502 0.000000 8 C 2.429232 1.392145 0.000000 9 H 3.395634 2.132284 1.083654 0.000000 10 H 2.156302 1.087423 2.138826 2.429498 0.000000 11 H 1.085944 2.163525 3.414394 4.288528 2.496866 12 H 2.155474 3.386655 3.865424 4.948603 4.295421 13 H 3.395719 3.860147 3.405784 4.323781 4.947501 14 C 5.104350 4.896509 3.767294 4.150725 5.858559 15 H 5.098511 5.099826 4.130469 4.663148 6.113498 16 H 5.192041 5.130175 4.126581 4.601656 6.116918 17 H 6.114819 5.774925 4.535933 4.709609 6.670437 18 C 5.591111 4.699705 3.444278 3.036481 5.205184 19 H 4.926124 4.014198 2.943788 2.589296 4.442554 20 H 6.461275 5.434460 4.203509 3.559314 5.779623 21 H 6.071197 5.373487 4.161849 3.959458 5.989665 22 H 5.033823 3.981854 2.643294 2.017891 4.422942 23 H 6.109128 5.306289 3.916412 3.585319 5.936444 11 12 13 14 15 11 H 0.000000 12 H 2.496732 0.000000 13 H 4.289803 2.432915 0.000000 14 C 6.161855 4.834999 2.486122 0.000000 15 H 6.105033 4.523115 2.165931 1.096687 0.000000 16 H 6.203978 4.709953 2.410432 1.102051 1.777285 17 H 7.185867 5.922634 3.558660 1.092806 1.765197 18 C 6.592928 6.391237 4.798912 3.305665 4.335187 19 H 5.856837 5.911862 4.689242 3.765118 4.727543 20 H 7.430930 7.420920 5.868389 4.240700 5.260051 21 H 7.078944 6.548345 4.763182 3.109857 4.203935 22 H 6.040832 6.081266 4.645423 3.350475 4.012175 23 H 7.181166 6.647757 4.672071 2.564867 3.353725 16 17 18 19 20 16 H 0.000000 17 H 1.776926 0.000000 18 C 3.452012 3.336580 0.000000 19 H 3.766133 4.068060 1.094619 0.000000 20 H 4.456353 4.078612 1.096644 1.774879 0.000000 21 H 2.982943 3.039943 1.095969 1.771309 1.773183 22 H 4.059700 3.450551 2.173143 2.553721 2.492962 23 H 3.309202 2.142843 2.164065 3.081121 2.506019 21 22 23 21 H 0.000000 22 H 3.086118 0.000000 23 H 2.513584 1.745006 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191413 -0.592057 -0.482264 2 7 0 1.204922 0.480091 -0.398454 3 6 0 -0.145067 0.192802 -0.193323 4 6 0 -1.061000 1.208769 0.163439 5 6 0 -2.417448 0.932554 0.321271 6 6 0 -2.917565 -0.356895 0.143808 7 6 0 -2.021760 -1.372368 -0.193498 8 6 0 -0.663600 -1.112984 -0.355332 9 1 0 -0.008210 -1.937972 -0.608641 10 1 0 -2.378920 -2.390333 -0.330140 11 1 0 -3.975385 -0.567023 0.270839 12 1 0 -3.088041 1.744384 0.592846 13 1 0 -0.718456 2.224440 0.321391 14 6 0 1.699184 1.808508 -0.082124 15 1 0 1.175605 2.571990 -0.670072 16 1 0 1.594330 2.071239 0.983003 17 1 0 2.758993 1.863655 -0.342869 18 6 0 2.556360 -1.241749 0.860533 19 1 0 1.674735 -1.676907 1.341744 20 1 0 3.294794 -2.039114 0.713725 21 1 0 2.987028 -0.505298 1.548511 22 1 0 1.834315 -1.351946 -1.186186 23 1 0 3.091657 -0.167232 -0.940036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5026308 0.9395905 0.7386006 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1448334690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.002710 -0.000166 0.001432 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530481414 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453777 -0.000279612 -0.000309522 2 7 0.000364875 -0.000198473 0.000302410 3 6 -0.000152942 0.000064831 -0.000031163 4 6 -0.000290611 0.000279638 0.000276016 5 6 0.000227776 -0.000191584 -0.000060751 6 6 -0.000018742 0.000017787 0.000169940 7 6 -0.000116446 0.000094290 -0.000046350 8 6 0.000378106 -0.000162674 -0.000333490 9 1 -0.000056891 -0.000017454 0.000086411 10 1 0.000032654 -0.000035557 -0.000010996 11 1 0.000005752 0.000036069 -0.000011773 12 1 0.000006653 0.000026793 0.000037477 13 1 -0.000041044 -0.000051626 -0.000130144 14 6 -0.000222085 0.000058918 -0.000164908 15 1 0.000112952 -0.000002547 0.000065557 16 1 0.000017162 0.000047001 0.000075998 17 1 0.000139648 0.000052251 -0.000099449 18 6 0.000073325 0.000098916 -0.000033586 19 1 0.000057953 -0.000087140 0.000114588 20 1 -0.000037497 -0.000028632 0.000003599 21 1 -0.000015989 -0.000020034 0.000044647 22 1 -0.000005496 0.000360643 0.000020802 23 1 -0.000005334 -0.000061803 0.000034686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453777 RMS 0.000156734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434093 RMS 0.000107452 Search for a local minimum. Step number 11 out of a maximum of 121 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 7 8 9 10 11 DE= -2.82D-05 DEPred=-2.35D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 9.1015D-01 2.5779D-01 Trust test= 1.20D+00 RLast= 8.59D-02 DXMaxT set to 5.41D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00292 0.00622 0.00930 0.01881 Eigenvalues --- 0.02482 0.02593 0.02762 0.02808 0.02846 Eigenvalues --- 0.02868 0.02877 0.02882 0.02894 0.04484 Eigenvalues --- 0.05453 0.05538 0.05589 0.07171 0.07640 Eigenvalues --- 0.10076 0.13192 0.15892 0.15928 0.15999 Eigenvalues --- 0.16000 0.16014 0.16020 0.16055 0.16078 Eigenvalues --- 0.16104 0.16199 0.17222 0.21693 0.22022 Eigenvalues --- 0.22328 0.23718 0.24178 0.24936 0.29099 Eigenvalues --- 0.32023 0.32046 0.32119 0.32124 0.32175 Eigenvalues --- 0.32225 0.32391 0.32826 0.33224 0.33239 Eigenvalues --- 0.33307 0.33450 0.35098 0.37380 0.37895 Eigenvalues --- 0.43357 0.47678 0.49941 0.53322 0.56056 Eigenvalues --- 0.56725 0.58062 0.60390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.91968482D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.42427 -0.31974 0.46947 -1.25097 0.50159 RFO-DIIS coefs: 1.28940 -1.29646 0.18244 0.00000 Iteration 1 RMS(Cart)= 0.04354987 RMS(Int)= 0.00056142 Iteration 2 RMS(Cart)= 0.00078492 RMS(Int)= 0.00032268 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00032268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75776 0.00017 -0.00361 0.00179 -0.00182 2.75594 R2 2.90206 -0.00008 0.00007 -0.00003 0.00004 2.90210 R3 2.07048 -0.00033 -0.00036 0.00030 -0.00007 2.07042 R4 2.07050 0.00001 -0.00019 -0.00028 -0.00047 2.07003 R5 2.63689 -0.00005 -0.00398 -0.00005 -0.00402 2.63286 R6 2.74437 0.00001 -0.00157 0.00140 -0.00017 2.74420 R7 2.67141 0.00014 0.00156 0.00052 0.00208 2.67349 R8 2.67261 0.00032 0.00116 0.00022 0.00138 2.67399 R9 2.63287 0.00018 -0.00081 0.00034 -0.00047 2.63240 R10 2.04743 -0.00006 -0.00049 -0.00008 -0.00057 2.04687 R11 2.63499 -0.00006 0.00015 0.00020 0.00035 2.63534 R12 2.05496 0.00005 -0.00004 0.00021 0.00017 2.05512 R13 2.63712 0.00014 -0.00070 0.00021 -0.00049 2.63663 R14 2.05214 -0.00000 -0.00011 0.00009 -0.00002 2.05212 R15 2.63077 -0.00002 0.00039 0.00012 0.00051 2.63129 R16 2.05493 0.00005 -0.00005 0.00025 0.00020 2.05513 R17 2.04781 -0.00006 -0.00114 0.00045 -0.00070 2.04711 R18 2.07244 0.00004 0.00063 -0.00012 0.00051 2.07295 R19 2.08258 0.00005 -0.00028 0.00017 -0.00011 2.08246 R20 2.06510 -0.00007 -0.00039 -0.00029 -0.00068 2.06442 R21 2.06853 0.00006 -0.00012 -0.00003 -0.00015 2.06838 R22 2.07236 0.00001 0.00000 0.00018 0.00018 2.07254 R23 2.07108 -0.00001 0.00007 -0.00006 0.00001 2.07109 A1 2.00560 -0.00029 -0.00138 0.00054 -0.00083 2.00477 A2 1.90299 0.00012 0.00173 -0.00094 0.00080 1.90379 A3 1.86978 0.00007 -0.00076 0.00128 0.00050 1.87028 A4 1.92389 -0.00003 0.00243 -0.00144 0.00099 1.92489 A5 1.91145 0.00017 -0.00105 0.00052 -0.00051 1.91094 A6 1.84240 -0.00001 -0.00110 0.00009 -0.00100 1.84140 A7 2.10735 0.00043 0.01160 -0.00343 0.00642 2.11377 A8 2.04258 -0.00030 0.00343 0.00092 0.00253 2.04511 A9 2.07782 -0.00016 0.00013 0.00198 0.00006 2.07788 A10 2.11295 -0.00035 -0.00633 0.00255 -0.00380 2.10915 A11 2.12700 0.00026 0.00825 -0.00332 0.00492 2.13192 A12 2.04306 0.00009 -0.00186 0.00080 -0.00106 2.04200 A13 2.11404 -0.00011 0.00119 -0.00096 0.00024 2.11428 A14 2.10095 -0.00008 -0.00067 0.00052 -0.00014 2.10082 A15 2.06820 0.00019 -0.00056 0.00044 -0.00011 2.06809 A16 2.11543 0.00004 0.00037 0.00039 0.00075 2.11619 A17 2.07221 -0.00002 -0.00018 -0.00037 -0.00055 2.07166 A18 2.09553 -0.00002 -0.00020 -0.00001 -0.00020 2.09532 A19 2.06399 0.00004 -0.00106 0.00015 -0.00092 2.06307 A20 2.10997 -0.00003 0.00038 -0.00004 0.00034 2.11031 A21 2.10920 -0.00001 0.00068 -0.00011 0.00057 2.10977 A22 2.11621 0.00007 0.00133 -0.00008 0.00124 2.11745 A23 2.09524 -0.00004 -0.00028 0.00012 -0.00018 2.09506 A24 2.07172 -0.00003 -0.00103 -0.00003 -0.00107 2.07065 A25 2.11344 -0.00013 -0.00000 -0.00033 -0.00033 2.11311 A26 2.10358 0.00002 0.00288 -0.00093 0.00195 2.10553 A27 2.06617 0.00011 -0.00289 0.00126 -0.00163 2.06454 A28 1.93643 -0.00008 0.00220 0.00035 0.00255 1.93898 A29 1.97818 0.00005 -0.00212 -0.00033 -0.00244 1.97575 A30 1.90102 -0.00009 0.00002 0.00055 0.00055 1.90157 A31 1.88258 -0.00003 -0.00033 -0.00059 -0.00091 1.88167 A32 1.87544 0.00016 -0.00010 0.00009 -0.00003 1.87541 A33 1.88688 0.00001 0.00039 -0.00006 0.00033 1.88721 A34 1.94032 -0.00019 0.00099 -0.00116 -0.00016 1.94016 A35 1.92897 -0.00001 0.00028 0.00050 0.00077 1.92975 A36 1.93691 -0.00003 -0.00194 -0.00021 -0.00213 1.93477 A37 1.88823 0.00010 0.00032 0.00038 0.00069 1.88892 A38 1.88354 0.00010 -0.00031 0.00030 0.00001 1.88354 A39 1.88390 0.00004 0.00066 0.00024 0.00091 1.88481 D1 -1.30992 0.00013 -0.00804 0.00119 -0.00723 -1.31715 D2 1.47684 0.00002 0.02158 -0.00002 0.02191 1.49875 D3 0.85957 -0.00003 -0.00445 -0.00108 -0.00589 0.85368 D4 -2.63687 -0.00013 0.02517 -0.00229 0.02325 -2.61361 D5 2.84548 0.00005 -0.00528 -0.00077 -0.00641 2.83907 D6 -0.65095 -0.00005 0.02434 -0.00198 0.02274 -0.62821 D7 1.03775 -0.00003 -0.00022 -0.00018 -0.00043 1.03732 D8 3.13491 -0.00004 0.00099 -0.00014 0.00084 3.13575 D9 -1.05879 -0.00001 0.00076 0.00035 0.00110 -1.05769 D10 -1.12067 0.00005 -0.00350 0.00183 -0.00167 -1.12235 D11 0.97649 0.00004 -0.00228 0.00188 -0.00040 0.97609 D12 3.06598 0.00007 -0.00252 0.00237 -0.00014 3.06583 D13 -3.14038 -0.00001 -0.00298 0.00224 -0.00074 -3.14112 D14 -1.04322 -0.00002 -0.00177 0.00228 0.00054 -1.04269 D15 1.04627 0.00001 -0.00200 0.00278 0.00079 1.04706 D16 2.91088 -0.00004 0.06897 -0.00077 0.06814 2.97902 D17 -0.25164 -0.00002 0.07049 0.00121 0.07168 -0.17997 D18 0.13116 0.00009 0.03721 0.00071 0.03794 0.16910 D19 -3.03137 0.00011 0.03873 0.00269 0.04147 -2.98989 D20 2.45031 0.00001 -0.05520 0.00104 -0.05398 2.39633 D21 -1.71175 -0.00006 -0.05547 0.00030 -0.05502 -1.76677 D22 0.38936 -0.00009 -0.05634 0.00040 -0.05580 0.33357 D23 -1.03989 0.00003 -0.02270 -0.00128 -0.02413 -1.06402 D24 1.08123 -0.00004 -0.02298 -0.00203 -0.02517 1.05606 D25 -3.10084 -0.00006 -0.02384 -0.00193 -0.02594 -3.12678 D26 3.10060 0.00000 0.00040 0.00018 0.00049 3.10110 D27 -0.04203 0.00001 0.00277 -0.00032 0.00234 -0.03968 D28 -0.02102 -0.00002 -0.00131 -0.00165 -0.00294 -0.02396 D29 3.11953 -0.00001 0.00106 -0.00216 -0.00109 3.11844 D30 -3.10078 -0.00001 0.00096 -0.00027 0.00059 -3.10019 D31 0.04184 -0.00004 0.00442 -0.00071 0.00367 0.04551 D32 0.02067 0.00000 0.00233 0.00166 0.00397 0.02464 D33 -3.11989 -0.00003 0.00578 0.00122 0.00704 -3.11284 D34 0.00928 0.00002 -0.00023 0.00053 0.00028 0.00956 D35 -3.13777 -0.00000 0.00014 0.00009 0.00023 -3.13753 D36 -3.13130 0.00001 -0.00251 0.00103 -0.00153 -3.13283 D37 0.00485 -0.00001 -0.00214 0.00059 -0.00159 0.00326 D38 0.00364 -0.00001 0.00081 0.00064 0.00145 0.00509 D39 3.13858 -0.00002 -0.00026 -0.00059 -0.00084 3.13774 D40 -3.13243 0.00001 0.00044 0.00108 0.00150 -3.13092 D41 0.00251 -0.00001 -0.00062 -0.00015 -0.00078 0.00172 D42 -0.00399 -0.00001 0.00022 -0.00064 -0.00041 -0.00440 D43 3.13208 0.00001 -0.00187 -0.00070 -0.00258 3.12951 D44 -3.13893 0.00001 0.00128 0.00059 0.00188 -3.13705 D45 -0.00285 0.00003 -0.00081 0.00053 -0.00029 -0.00314 D46 -0.00857 0.00001 -0.00183 -0.00053 -0.00239 -0.01096 D47 3.13201 0.00004 -0.00530 -0.00010 -0.00539 3.12662 D48 3.13847 -0.00001 0.00024 -0.00047 -0.00025 3.13822 D49 -0.00414 0.00002 -0.00323 -0.00004 -0.00325 -0.00739 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.155733 0.001800 NO RMS Displacement 0.043620 0.001200 NO Predicted change in Energy=-5.585401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104131 -0.052550 0.043847 2 7 0 0.104083 0.321370 1.438015 3 6 0 1.351102 0.179279 2.042914 4 6 0 1.600738 0.720259 3.326091 5 6 0 2.829717 0.540823 3.956866 6 6 0 3.861530 -0.168175 3.342463 7 6 0 3.634690 -0.692177 2.069407 8 6 0 2.412856 -0.521819 1.423710 9 1 0 2.294900 -0.937208 0.430207 10 1 0 4.422493 -1.240468 1.558071 11 1 0 4.818670 -0.301717 3.837740 12 1 0 2.977309 0.970714 4.944854 13 1 0 0.833432 1.285561 3.840775 14 6 0 -0.874462 1.209760 2.039681 15 1 0 -1.132997 0.883103 3.054458 16 1 0 -0.532650 2.255716 2.099066 17 1 0 -1.789974 1.184614 1.444160 18 6 0 0.468024 0.936415 -0.982329 19 1 0 1.548842 1.055065 -0.856729 20 1 0 0.277898 0.584919 -2.003671 21 1 0 0.005383 1.923868 -0.872527 22 1 0 0.307170 -1.054140 -0.123572 23 1 0 -1.184720 -0.150855 -0.106465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458380 0.000000 3 C 2.483489 1.393251 0.000000 4 C 3.778483 2.442113 1.414750 0.000000 5 C 4.926588 3.717775 2.445450 1.393006 0.000000 6 C 5.159525 4.240870 2.848122 2.429149 1.394563 7 C 4.300092 3.727079 2.444363 2.776903 2.393903 8 C 2.908514 2.457967 1.415017 2.412747 2.778464 9 H 2.585970 2.720179 2.176723 3.408108 3.861078 10 H 4.918774 4.593736 3.418215 3.864278 3.385875 11 H 6.220102 5.326748 3.934054 3.414866 2.163330 12 H 5.878963 4.579846 3.419382 2.139643 1.087524 13 H 4.133549 2.689771 2.173510 1.083155 2.133839 14 C 2.483987 1.452167 2.452558 2.832150 4.224218 15 H 3.316291 2.111587 2.772965 2.752018 4.078553 16 H 3.120200 2.141054 2.804152 2.900786 4.206874 17 H 2.516649 2.081509 3.351949 3.905664 5.298085 18 C 1.535725 2.523648 3.241169 4.460072 5.489056 19 H 2.184072 2.809179 3.035463 4.196519 5.007573 20 H 2.178220 3.456135 4.206086 5.493139 6.483959 21 H 2.181276 2.813600 3.654361 4.649971 5.763048 22 H 1.095619 2.090891 2.702735 4.089252 5.055405 23 H 1.095413 2.066260 3.340541 4.505558 5.753675 6 7 8 9 10 6 C 0.000000 7 C 1.395245 0.000000 8 C 2.430090 1.392417 0.000000 9 H 3.395140 2.131209 1.083286 0.000000 10 H 2.156049 1.087530 2.138493 2.427075 0.000000 11 H 1.085933 2.163624 3.415250 4.287720 2.497018 12 H 2.155590 3.386082 3.865840 4.948523 4.295134 13 H 3.395739 3.859565 3.406378 4.325340 4.947012 14 C 5.101526 4.893945 3.766198 4.152678 5.856048 15 H 5.112086 5.116900 4.148037 4.685158 6.132878 16 H 5.170116 5.104672 4.104487 4.579836 6.088466 17 H 6.113353 5.774102 4.536090 4.713431 6.669988 18 C 5.607123 4.689688 3.420210 2.973752 5.179795 19 H 4.947531 3.995734 2.904047 2.486355 4.399841 20 H 6.480024 5.430376 4.186866 3.508408 5.761571 21 H 6.083803 5.354488 4.129167 3.889057 5.952453 22 H 5.042995 4.001569 2.666713 2.066740 4.449553 23 H 6.112286 5.315464 3.927034 3.607509 5.949687 11 12 13 14 15 11 H 0.000000 12 H 2.497076 0.000000 13 H 4.289707 2.431940 0.000000 14 C 6.158680 4.830457 2.483262 0.000000 15 H 6.118796 4.525029 2.155715 1.096958 0.000000 16 H 6.180621 4.697824 2.416802 1.101993 1.776867 17 H 7.184189 5.918412 3.554745 1.092446 1.765102 18 C 6.610155 6.436551 4.849511 3.318062 4.343013 19 H 5.879683 5.975450 4.757256 3.779620 4.745441 20 H 7.451631 7.464426 5.912450 4.250536 5.259677 21 H 7.092784 6.601725 4.827869 3.124906 4.219041 22 H 6.050765 6.076069 4.633271 3.346814 3.990848 23 H 7.184720 6.640499 4.660143 2.559976 3.326136 16 17 18 19 20 16 H 0.000000 17 H 1.776802 0.000000 18 C 3.498128 3.323855 0.000000 19 H 3.809317 4.056916 1.094541 0.000000 20 H 4.503443 4.064882 1.096739 1.775334 0.000000 21 H 3.038086 3.022721 1.095973 1.771252 1.773848 22 H 4.074379 3.444970 2.173856 2.554999 2.494423 23 H 3.328836 2.134069 2.163529 3.080503 2.505993 21 22 23 21 H 0.000000 22 H 3.085538 0.000000 23 H 2.511508 1.744119 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197345 -0.563374 -0.503913 2 7 0 1.201494 0.493996 -0.373058 3 6 0 -0.145599 0.194438 -0.181340 4 6 0 -1.076187 1.210684 0.139234 5 6 0 -2.431954 0.925978 0.285195 6 6 0 -2.919258 -0.371657 0.131951 7 6 0 -2.009751 -1.386588 -0.167080 8 6 0 -0.651133 -1.120343 -0.315726 9 1 0 0.013288 -1.947657 -0.533914 10 1 0 -2.355733 -2.411212 -0.281818 11 1 0 -3.976793 -0.588044 0.250463 12 1 0 -3.112927 1.738312 0.528296 13 1 0 -0.745205 2.232908 0.276108 14 6 0 1.683896 1.821236 -0.034665 15 1 0 1.177281 2.589553 -0.631612 16 1 0 1.545996 2.075251 1.028749 17 1 0 2.750698 1.879795 -0.262575 18 6 0 2.575081 -1.260988 0.811041 19 1 0 1.699945 -1.722720 1.278972 20 1 0 3.321222 -2.044387 0.631051 21 1 0 3.000590 -0.545598 1.524004 22 1 0 1.845307 -1.298239 -1.236322 23 1 0 3.091240 -0.112248 -0.948174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5070191 0.9410139 0.7346972 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.0767811510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.003702 0.000059 -0.002829 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530426478 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060548 -0.000150608 -0.000581888 2 7 -0.000295387 0.000041783 0.000030928 3 6 0.000925157 0.000151732 0.000723244 4 6 0.000101645 0.000029124 -0.000229782 5 6 0.000231097 0.000033298 0.000025496 6 6 -0.000178748 0.000077776 0.000060669 7 6 0.000038999 -0.000003386 -0.000180608 8 6 -0.000272170 -0.000190991 0.000092081 9 1 -0.000584159 -0.000231861 -0.000201515 10 1 0.000011804 0.000004575 0.000015970 11 1 -0.000021882 -0.000011910 -0.000005967 12 1 -0.000002354 -0.000025122 0.000022101 13 1 -0.000135795 -0.000019423 -0.000020523 14 6 -0.000399570 0.000140401 0.000158566 15 1 -0.000085619 -0.000005345 0.000114956 16 1 0.000037401 -0.000172611 0.000022777 17 1 0.000055892 0.000093801 -0.000117267 18 6 -0.000090263 0.000133381 -0.000076159 19 1 -0.000025894 0.000073616 -0.000034693 20 1 -0.000024374 -0.000000947 0.000059564 21 1 0.000047056 0.000020336 -0.000071765 22 1 0.000702983 0.000057087 0.000177135 23 1 -0.000096367 -0.000044706 0.000016679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925157 RMS 0.000225279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731244 RMS 0.000331551 Search for a local minimum. Step number 12 out of a maximum of 121 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 7 8 9 10 11 12 DE= 5.49D-05 DEPred=-5.59D-05 R=-9.84D-01 Trust test=-9.84D-01 RLast= 1.61D-01 DXMaxT set to 2.71D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00291 0.00609 0.00926 0.01867 Eigenvalues --- 0.02487 0.02596 0.02754 0.02804 0.02846 Eigenvalues --- 0.02868 0.02877 0.02882 0.02893 0.04468 Eigenvalues --- 0.05462 0.05545 0.05600 0.07180 0.07620 Eigenvalues --- 0.10073 0.13199 0.15893 0.15944 0.15999 Eigenvalues --- 0.16000 0.16013 0.16022 0.16057 0.16086 Eigenvalues --- 0.16144 0.16204 0.17245 0.21731 0.22023 Eigenvalues --- 0.22439 0.23635 0.24268 0.24943 0.29096 Eigenvalues --- 0.32022 0.32048 0.32120 0.32123 0.32172 Eigenvalues --- 0.32225 0.32386 0.32852 0.33224 0.33238 Eigenvalues --- 0.33302 0.33425 0.35074 0.37270 0.37728 Eigenvalues --- 0.43436 0.47345 0.49854 0.52590 0.55986 Eigenvalues --- 0.56593 0.57679 0.59425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.25841054D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36579 0.24715 0.00000 0.38706 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04039724 RMS(Int)= 0.00041526 Iteration 2 RMS(Cart)= 0.00071191 RMS(Int)= 0.00001916 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75594 0.00038 0.00131 0.00094 0.00225 2.75819 R2 2.90210 0.00019 -0.00022 0.00015 -0.00007 2.90204 R3 2.07042 0.00018 -0.00005 -0.00092 -0.00097 2.06945 R4 2.07003 0.00010 0.00042 -0.00001 0.00041 2.07044 R5 2.63286 0.00025 0.00270 0.00101 0.00371 2.63657 R6 2.74420 0.00037 0.00008 0.00043 0.00051 2.74471 R7 2.67349 -0.00028 -0.00158 0.00016 -0.00141 2.67208 R8 2.67399 -0.00052 -0.00090 0.00013 -0.00077 2.67322 R9 2.63240 0.00013 0.00038 0.00043 0.00081 2.63321 R10 2.04687 0.00008 0.00051 -0.00028 0.00024 2.04710 R11 2.63534 0.00004 -0.00031 -0.00000 -0.00031 2.63503 R12 2.05512 0.00001 -0.00009 0.00005 -0.00004 2.05508 R13 2.63663 0.00018 0.00049 0.00016 0.00065 2.63728 R14 2.05212 -0.00002 0.00002 -0.00004 -0.00002 2.05210 R15 2.63129 -0.00009 -0.00051 0.00018 -0.00034 2.63095 R16 2.05513 -0.00000 -0.00013 0.00007 -0.00006 2.05508 R17 2.04711 0.00034 0.00070 -0.00027 0.00043 2.04754 R18 2.07295 0.00013 -0.00037 0.00010 -0.00027 2.07268 R19 2.08246 -0.00015 0.00007 0.00012 0.00019 2.08265 R20 2.06442 0.00002 0.00046 -0.00008 0.00038 2.06480 R21 2.06838 -0.00002 0.00028 -0.00008 0.00020 2.06858 R22 2.07254 -0.00005 -0.00014 -0.00002 -0.00016 2.07237 R23 2.07109 -0.00001 -0.00001 -0.00003 -0.00003 2.07106 A1 2.00477 0.00024 -0.00009 -0.00023 -0.00032 2.00445 A2 1.90379 -0.00032 -0.00131 0.00052 -0.00079 1.90300 A3 1.87028 0.00004 0.00024 -0.00002 0.00022 1.87050 A4 1.92489 -0.00000 -0.00118 -0.00083 -0.00201 1.92288 A5 1.91094 -0.00018 0.00159 -0.00012 0.00147 1.91241 A6 1.84140 0.00023 0.00088 0.00079 0.00167 1.84307 A7 2.11377 -0.00149 -0.00550 0.00102 -0.00460 2.10917 A8 2.04511 0.00047 -0.00116 -0.00355 -0.00481 2.04030 A9 2.07788 0.00103 0.00076 -0.00227 -0.00162 2.07626 A10 2.10915 0.00123 0.00344 -0.00144 0.00200 2.11114 A11 2.13192 -0.00173 -0.00430 0.00066 -0.00364 2.12827 A12 2.04200 0.00050 0.00085 0.00073 0.00158 2.04358 A13 2.11428 -0.00028 -0.00030 -0.00041 -0.00071 2.11357 A14 2.10082 0.00003 0.00018 -0.00074 -0.00056 2.10026 A15 2.06809 0.00024 0.00012 0.00115 0.00127 2.06936 A16 2.11619 -0.00010 -0.00050 -0.00009 -0.00059 2.11560 A17 2.07166 0.00006 0.00027 0.00024 0.00051 2.07217 A18 2.09532 0.00004 0.00022 -0.00015 0.00008 2.09540 A19 2.06307 0.00015 0.00070 0.00026 0.00096 2.06403 A20 2.11031 -0.00007 -0.00019 -0.00029 -0.00048 2.10982 A21 2.10977 -0.00008 -0.00050 0.00003 -0.00047 2.10931 A22 2.11745 -0.00019 -0.00098 0.00014 -0.00084 2.11660 A23 2.09506 0.00007 0.00012 -0.00008 0.00004 2.09510 A24 2.07065 0.00012 0.00087 -0.00005 0.00082 2.07147 A25 2.11311 -0.00007 0.00024 -0.00054 -0.00030 2.11281 A26 2.10553 -0.00045 -0.00178 0.00003 -0.00175 2.10378 A27 2.06454 0.00052 0.00154 0.00052 0.00206 2.06660 A28 1.93898 0.00014 -0.00220 -0.00008 -0.00228 1.93670 A29 1.97575 -0.00013 0.00206 -0.00024 0.00182 1.97757 A30 1.90157 -0.00004 -0.00049 -0.00029 -0.00079 1.90078 A31 1.88167 -0.00001 0.00073 -0.00055 0.00018 1.88185 A32 1.87541 0.00004 0.00013 0.00142 0.00155 1.87696 A33 1.88721 0.00002 -0.00027 -0.00016 -0.00043 1.88679 A34 1.94016 0.00010 -0.00062 -0.00004 -0.00066 1.93950 A35 1.92975 -0.00009 -0.00035 -0.00053 -0.00088 1.92886 A36 1.93477 0.00011 0.00186 -0.00024 0.00162 1.93639 A37 1.88892 -0.00000 -0.00047 0.00047 -0.00000 1.88892 A38 1.88354 -0.00010 0.00014 0.00022 0.00036 1.88390 A39 1.88481 -0.00003 -0.00059 0.00015 -0.00044 1.88437 D1 -1.31715 -0.00039 0.00875 -0.00303 0.00572 -1.31143 D2 1.49875 -0.00018 -0.01010 -0.01982 -0.02992 1.46883 D3 0.85368 -0.00048 0.00608 -0.00388 0.00220 0.85588 D4 -2.61361 -0.00026 -0.01277 -0.02067 -0.03344 -2.64705 D5 2.83907 -0.00035 0.00659 -0.00272 0.00388 2.84295 D6 -0.62821 -0.00014 -0.01226 -0.01951 -0.03177 -0.65998 D7 1.03732 -0.00011 0.00037 0.00092 0.00129 1.03861 D8 3.13575 -0.00011 -0.00086 0.00113 0.00027 3.13602 D9 -1.05769 -0.00013 -0.00063 0.00082 0.00019 -1.05750 D10 -1.12235 0.00014 0.00313 0.00106 0.00419 -1.11815 D11 0.97609 0.00014 0.00190 0.00127 0.00317 0.97925 D12 3.06583 0.00012 0.00213 0.00096 0.00309 3.06892 D13 -3.14112 -0.00003 0.00182 0.00065 0.00247 -3.13865 D14 -1.04269 -0.00002 0.00058 0.00086 0.00144 -1.04124 D15 1.04706 -0.00005 0.00081 0.00055 0.00137 1.04843 D16 2.97902 -0.00037 -0.04867 -0.01623 -0.06491 2.91411 D17 -0.17997 -0.00045 -0.04900 -0.02016 -0.06917 -0.24914 D18 0.16910 -0.00047 -0.02905 0.00109 -0.02795 0.14115 D19 -2.98989 -0.00055 -0.02938 -0.00284 -0.03221 -3.02210 D20 2.39633 0.00010 0.04383 -0.00061 0.04320 2.43953 D21 -1.76677 0.00009 0.04463 -0.00155 0.04305 -1.72372 D22 0.33357 -0.00000 0.04528 -0.00212 0.04314 0.37671 D23 -1.06402 -0.00018 0.02406 -0.01639 0.00769 -1.05633 D24 1.05606 -0.00019 0.02486 -0.01734 0.00754 1.06361 D25 -3.12678 -0.00028 0.02551 -0.01790 0.00763 -3.11915 D26 3.10110 0.00000 0.00027 -0.00071 -0.00045 3.10065 D27 -0.03968 -0.00002 -0.00189 0.00086 -0.00104 -0.04072 D28 -0.02396 0.00011 0.00064 0.00303 0.00367 -0.02030 D29 3.11844 0.00009 -0.00152 0.00459 0.00308 3.12152 D30 -3.10019 -0.00003 -0.00118 0.00023 -0.00096 -3.10115 D31 0.04551 -0.00013 -0.00259 -0.00319 -0.00578 0.03974 D32 0.02464 -0.00010 -0.00148 -0.00358 -0.00506 0.01958 D33 -3.11284 -0.00020 -0.00288 -0.00699 -0.00987 -3.12272 D34 0.00956 -0.00005 0.00028 -0.00039 -0.00012 0.00944 D35 -3.13753 -0.00001 0.00029 -0.00090 -0.00061 -3.13814 D36 -3.13283 -0.00003 0.00239 -0.00193 0.00046 -3.13237 D37 0.00326 0.00000 0.00241 -0.00243 -0.00003 0.00323 D38 0.00509 -0.00002 -0.00038 -0.00179 -0.00217 0.00292 D39 3.13774 0.00003 0.00084 -0.00124 -0.00040 3.13734 D40 -3.13092 -0.00006 -0.00039 -0.00128 -0.00167 -3.13259 D41 0.00172 -0.00001 0.00083 -0.00073 0.00010 0.00182 D42 -0.00440 0.00002 -0.00047 0.00123 0.00076 -0.00364 D43 3.12951 0.00007 0.00070 0.00316 0.00386 3.13337 D44 -3.13705 -0.00003 -0.00169 0.00068 -0.00101 -3.13806 D45 -0.00314 0.00002 -0.00051 0.00260 0.00209 -0.00105 D46 -0.01096 0.00004 0.00144 0.00152 0.00296 -0.00800 D47 3.12662 0.00014 0.00281 0.00485 0.00767 3.13429 D48 3.13822 0.00000 0.00028 -0.00038 -0.00010 3.13812 D49 -0.00739 0.00009 0.00165 0.00296 0.00461 -0.00278 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.156020 0.001800 NO RMS Displacement 0.040425 0.001200 NO Predicted change in Energy=-6.398331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093124 -0.047908 0.033373 2 7 0 0.098049 0.295377 1.439059 3 6 0 1.348561 0.164405 2.043781 4 6 0 1.609679 0.742825 3.307367 5 6 0 2.841693 0.573126 3.935861 6 6 0 3.863297 -0.162863 3.336702 7 6 0 3.623568 -0.726773 2.082827 8 6 0 2.398271 -0.567791 1.441191 9 1 0 2.264844 -1.019770 0.465530 10 1 0 4.402661 -1.299962 1.585709 11 1 0 4.822737 -0.288413 3.829597 12 1 0 2.999761 1.032394 4.908871 13 1 0 0.849394 1.330145 3.807886 14 6 0 -0.883407 1.182726 2.038167 15 1 0 -1.130089 0.863595 3.058121 16 1 0 -0.551367 2.232600 2.084234 17 1 0 -1.802865 1.142927 1.449195 18 6 0 0.469279 0.976208 -0.963238 19 1 0 1.547150 1.109187 -0.826252 20 1 0 0.292627 0.646378 -1.994089 21 1 0 -0.010496 1.953047 -0.833930 22 1 0 0.340354 -1.035738 -0.155173 23 1 0 -1.170672 -0.163365 -0.127758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459570 0.000000 3 C 2.482996 1.395214 0.000000 4 C 3.774100 2.444547 1.414003 0.000000 5 C 4.922219 3.720046 2.444681 1.393435 0.000000 6 C 5.155431 4.241241 2.846516 2.428977 1.394398 7 C 4.298246 3.726729 2.443641 2.777583 2.394745 8 C 2.908483 2.456844 1.414608 2.412925 2.778794 9 H 2.586753 2.715211 2.175482 3.407642 3.861771 10 H 4.918279 4.593070 3.417854 3.864949 3.386487 11 H 6.215694 5.327115 3.932440 3.414662 2.162886 12 H 5.873965 4.582872 3.418860 2.140325 1.087502 13 H 4.127265 2.691951 2.172598 1.083280 2.135113 14 C 2.481574 1.452438 2.453302 2.831935 4.224834 15 H 3.324941 2.110109 2.767934 2.753732 4.077972 16 H 3.101086 2.142621 2.808700 2.895790 4.206570 17 H 2.519098 2.081326 3.352987 3.906193 5.299066 18 C 1.535691 2.524356 3.236406 4.426404 5.458204 19 H 2.183649 2.809593 3.028058 4.150293 4.963962 20 H 2.177486 3.456526 4.201392 5.463458 6.455030 21 H 2.182399 2.815339 3.650685 4.608682 5.726262 22 H 1.095107 2.090970 2.700411 4.094345 5.057835 23 H 1.095629 2.067610 3.342087 4.511276 5.757993 6 7 8 9 10 6 C 0.000000 7 C 1.395589 0.000000 8 C 2.429658 1.392238 0.000000 9 H 3.396024 2.132517 1.083514 0.000000 10 H 2.156359 1.087500 2.138817 2.429726 0.000000 11 H 1.085925 2.163648 3.414759 4.288899 2.496944 12 H 2.155469 3.386787 3.866159 4.949218 4.295510 13 H 3.396277 3.860412 3.406233 4.323996 4.947851 14 C 5.101765 4.894998 3.766975 4.151586 5.857557 15 H 5.105403 5.106636 4.136744 4.668423 6.120482 16 H 5.176503 5.117419 4.117774 4.596647 6.104909 17 H 6.113360 5.774378 4.536096 4.710745 6.670449 18 C 5.595206 4.704062 3.447640 3.041276 5.210525 19 H 4.930805 4.018084 2.945837 2.591571 4.446965 20 H 6.466986 5.440768 4.208217 3.565869 5.787537 21 H 6.072688 5.375438 4.163287 3.962753 5.992719 22 H 5.036491 3.985423 2.646200 2.022175 4.427508 23 H 6.110919 5.309317 3.919504 3.590012 5.940527 11 12 13 14 15 11 H 0.000000 12 H 2.496518 0.000000 13 H 4.290414 2.434112 0.000000 14 C 6.159022 4.831411 2.481176 0.000000 15 H 6.112155 4.528734 2.167526 1.096815 0.000000 16 H 6.187309 4.693568 2.397401 1.102093 1.776950 17 H 7.184264 5.920033 3.554287 1.092647 1.766154 18 C 6.597207 6.394385 4.799311 3.298612 4.329202 19 H 5.861713 5.916722 4.691579 3.757381 4.724011 20 H 7.437141 7.424853 5.868598 4.234362 5.253202 21 H 7.080450 6.548971 4.761709 3.099083 4.193860 22 H 6.043894 6.082282 4.643529 3.351106 4.011849 23 H 7.183122 6.647554 4.669103 2.566265 3.347554 16 17 18 19 20 16 H 0.000000 17 H 1.776770 0.000000 18 C 3.450699 3.318172 0.000000 19 H 3.759888 4.049864 1.094648 0.000000 20 H 4.456585 4.061262 1.096653 1.775349 0.000000 21 H 2.981002 3.013560 1.095956 1.771559 1.773481 22 H 4.061052 3.451661 2.171985 2.550961 2.492670 23 H 3.319201 2.143093 2.164738 3.081207 2.506017 21 22 23 21 H 0.000000 22 H 3.084905 0.000000 23 H 2.514734 1.744988 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193063 -0.590952 -0.484995 2 7 0 1.203832 0.478942 -0.400769 3 6 0 -0.145674 0.190894 -0.194654 4 6 0 -1.061131 1.209083 0.158378 5 6 0 -2.417758 0.933643 0.317616 6 6 0 -2.918277 -0.356412 0.145608 7 6 0 -2.022945 -1.373458 -0.188556 8 6 0 -0.664630 -1.115606 -0.352321 9 1 0 -0.010041 -1.941210 -0.605093 10 1 0 -2.380810 -2.391674 -0.322066 11 1 0 -3.975956 -0.565780 0.274885 12 1 0 -3.088136 1.746639 0.586485 13 1 0 -0.717474 2.225036 0.310808 14 6 0 1.697161 1.806058 -0.076785 15 1 0 1.183561 2.571564 -0.671106 16 1 0 1.577250 2.068163 0.986949 17 1 0 2.760802 1.857880 -0.321445 18 6 0 2.561004 -1.236853 0.858797 19 1 0 1.680565 -1.673611 1.340797 20 1 0 3.302056 -2.031972 0.712936 21 1 0 2.989345 -0.497218 1.544787 22 1 0 1.835793 -1.353383 -1.185220 23 1 0 3.091342 -0.165405 -0.945872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5065478 0.9389507 0.7383177 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1394764273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.004191 -0.000115 0.002628 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530487626 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000732 -0.000043832 -0.000222236 2 7 0.000036346 -0.000033559 0.000090665 3 6 0.000011117 -0.000012177 0.000123717 4 6 0.000046410 -0.000025433 -0.000014089 5 6 0.000089314 -0.000040366 -0.000077173 6 6 -0.000100320 0.000069822 0.000063604 7 6 -0.000106090 -0.000011044 -0.000082581 8 6 0.000132101 -0.000002517 0.000054794 9 1 -0.000081186 0.000005482 -0.000071652 10 1 0.000016716 0.000014236 0.000003491 11 1 0.000003591 -0.000008610 -0.000005338 12 1 -0.000008109 -0.000007511 0.000014441 13 1 0.000005093 0.000002746 -0.000002383 14 6 -0.000147490 0.000120464 -0.000022781 15 1 -0.000003340 -0.000002499 0.000025971 16 1 -0.000002471 -0.000019538 -0.000006486 17 1 0.000031267 0.000010224 -0.000001500 18 6 -0.000038585 0.000042646 -0.000004324 19 1 0.000029353 -0.000050464 0.000053817 20 1 0.000004024 0.000026494 -0.000006636 21 1 0.000014175 0.000014570 -0.000028997 22 1 0.000069289 0.000006181 0.000048635 23 1 -0.000001937 -0.000055314 0.000067040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222236 RMS 0.000057972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292566 RMS 0.000063864 Search for a local minimum. Step number 13 out of a maximum of 121 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 7 8 9 10 11 12 13 DE= -6.11D-05 DEPred=-6.40D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.5507D-01 4.2559D-01 Trust test= 9.56D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00288 0.00566 0.00885 0.01944 Eigenvalues --- 0.02480 0.02606 0.02773 0.02823 0.02847 Eigenvalues --- 0.02868 0.02881 0.02891 0.02898 0.04467 Eigenvalues --- 0.05439 0.05527 0.05589 0.07177 0.07586 Eigenvalues --- 0.10204 0.13082 0.15649 0.15940 0.15988 Eigenvalues --- 0.16000 0.16008 0.16023 0.16041 0.16091 Eigenvalues --- 0.16143 0.16203 0.17082 0.21301 0.22024 Eigenvalues --- 0.22116 0.23611 0.24243 0.24980 0.29097 Eigenvalues --- 0.32016 0.32043 0.32118 0.32121 0.32162 Eigenvalues --- 0.32225 0.32389 0.32664 0.33220 0.33235 Eigenvalues --- 0.33318 0.33443 0.35120 0.37325 0.37493 Eigenvalues --- 0.43629 0.48800 0.49816 0.54296 0.55837 Eigenvalues --- 0.56594 0.58183 0.64558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33377216D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28027 -0.05462 -0.30920 0.09468 -0.01113 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187939 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75819 0.00009 0.00010 0.00022 0.00032 2.75851 R2 2.90204 0.00002 -0.00001 0.00008 0.00008 2.90211 R3 2.06945 0.00001 -0.00029 0.00023 -0.00005 2.06940 R4 2.07044 -0.00000 -0.00001 -0.00005 -0.00005 2.07038 R5 2.63657 0.00001 -0.00020 0.00029 0.00009 2.63666 R6 2.74471 0.00015 0.00006 0.00025 0.00031 2.74502 R7 2.67208 -0.00004 0.00017 -0.00018 -0.00001 2.67207 R8 2.67322 -0.00003 0.00021 -0.00012 0.00009 2.67331 R9 2.63321 -0.00001 0.00009 -0.00007 0.00002 2.63323 R10 2.04710 -0.00000 -0.00007 0.00004 -0.00003 2.04707 R11 2.63503 -0.00009 -0.00003 -0.00010 -0.00013 2.63491 R12 2.05508 0.00001 0.00004 -0.00001 0.00003 2.05511 R13 2.63728 0.00003 0.00006 -0.00003 0.00003 2.63731 R14 2.05210 0.00000 -0.00001 0.00002 0.00001 2.05211 R15 2.63095 -0.00012 -0.00001 -0.00013 -0.00014 2.63081 R16 2.05508 0.00000 0.00004 -0.00002 0.00002 2.05510 R17 2.04754 0.00007 -0.00005 0.00010 0.00005 2.04760 R18 2.07268 0.00003 0.00006 0.00004 0.00009 2.07277 R19 2.08265 -0.00002 0.00003 -0.00007 -0.00004 2.08261 R20 2.06480 -0.00003 -0.00008 -0.00002 -0.00010 2.06470 R21 2.06858 0.00003 0.00004 -0.00001 0.00003 2.06861 R22 2.07237 -0.00000 -0.00000 0.00001 0.00001 2.07239 R23 2.07106 0.00000 -0.00001 0.00001 0.00001 2.07106 A1 2.00445 -0.00007 -0.00047 0.00021 -0.00025 2.00420 A2 1.90300 -0.00002 -0.00003 -0.00025 -0.00028 1.90271 A3 1.87050 -0.00002 0.00025 -0.00049 -0.00024 1.87027 A4 1.92288 0.00002 -0.00031 0.00032 0.00001 1.92289 A5 1.91241 0.00009 0.00043 0.00022 0.00066 1.91307 A6 1.84307 -0.00000 0.00020 -0.00006 0.00014 1.84321 A7 2.10917 -0.00029 0.00047 -0.00092 -0.00044 2.10873 A8 2.04030 0.00005 -0.00054 0.00030 -0.00023 2.04006 A9 2.07626 0.00023 -0.00024 0.00046 0.00022 2.07649 A10 2.11114 0.00026 -0.00042 0.00065 0.00024 2.11138 A11 2.12827 -0.00029 0.00031 -0.00060 -0.00028 2.12799 A12 2.04358 0.00003 0.00010 -0.00005 0.00005 2.04363 A13 2.11357 -0.00004 -0.00012 0.00001 -0.00010 2.11347 A14 2.10026 0.00002 -0.00018 0.00012 -0.00006 2.10019 A15 2.06936 0.00002 0.00030 -0.00014 0.00016 2.06952 A16 2.11560 0.00000 0.00006 -0.00002 0.00004 2.11564 A17 2.07217 -0.00001 -0.00004 0.00002 -0.00002 2.07215 A18 2.09540 0.00000 -0.00002 0.00000 -0.00002 2.09538 A19 2.06403 0.00003 0.00000 0.00007 0.00007 2.06410 A20 2.10982 -0.00000 -0.00001 0.00001 -0.00000 2.10982 A21 2.10931 -0.00002 0.00001 -0.00007 -0.00007 2.10924 A22 2.11660 -0.00003 0.00011 -0.00017 -0.00006 2.11654 A23 2.09510 -0.00000 -0.00006 -0.00001 -0.00006 2.09504 A24 2.07147 0.00003 -0.00005 0.00017 0.00012 2.07159 A25 2.11281 0.00001 -0.00016 0.00016 0.00000 2.11281 A26 2.10378 -0.00009 0.00002 -0.00030 -0.00028 2.10350 A27 2.06660 0.00008 0.00013 0.00015 0.00028 2.06687 A28 1.93670 0.00001 0.00002 0.00012 0.00014 1.93684 A29 1.97757 -0.00001 -0.00012 -0.00008 -0.00020 1.97737 A30 1.90078 -0.00001 -0.00006 -0.00002 -0.00009 1.90070 A31 1.88185 0.00000 -0.00018 0.00014 -0.00005 1.88181 A32 1.87696 0.00001 0.00041 -0.00018 0.00023 1.87719 A33 1.88679 -0.00000 -0.00004 0.00002 -0.00001 1.88677 A34 1.93950 -0.00012 -0.00035 -0.00042 -0.00077 1.93873 A35 1.92886 0.00005 0.00004 0.00028 0.00032 1.92918 A36 1.93639 0.00006 -0.00009 0.00041 0.00032 1.93671 A37 1.88892 0.00003 0.00018 -0.00009 0.00009 1.88901 A38 1.88390 0.00002 0.00012 -0.00004 0.00008 1.88398 A39 1.88437 -0.00004 0.00013 -0.00016 -0.00003 1.88434 D1 -1.31143 0.00000 -0.00044 -0.00025 -0.00069 -1.31212 D2 1.46883 0.00004 -0.00140 -0.00060 -0.00200 1.46683 D3 0.85588 -0.00004 -0.00122 0.00013 -0.00109 0.85479 D4 -2.64705 -0.00000 -0.00218 -0.00023 -0.00240 -2.64945 D5 2.84295 -0.00006 -0.00087 -0.00032 -0.00119 2.84176 D6 -0.65998 -0.00002 -0.00183 -0.00067 -0.00250 -0.66248 D7 1.03861 -0.00002 0.00022 0.00020 0.00041 1.03902 D8 3.13602 -0.00003 0.00024 -0.00000 0.00024 3.13625 D9 -1.05750 -0.00001 0.00037 0.00025 0.00062 -1.05688 D10 -1.11815 0.00005 0.00086 0.00012 0.00098 -1.11718 D11 0.97925 0.00003 0.00088 -0.00008 0.00080 0.98005 D12 3.06892 0.00005 0.00101 0.00017 0.00118 3.07010 D13 -3.13865 -0.00001 0.00054 -0.00012 0.00042 -3.13823 D14 -1.04124 -0.00003 0.00056 -0.00032 0.00024 -1.04100 D15 1.04843 -0.00000 0.00069 -0.00006 0.00063 1.04905 D16 2.91411 0.00001 0.00117 0.00047 0.00164 2.91576 D17 -0.24914 0.00004 0.00124 0.00064 0.00188 -0.24726 D18 0.14115 0.00002 0.00220 0.00088 0.00308 0.14422 D19 -3.02210 0.00004 0.00227 0.00104 0.00331 -3.01879 D20 2.43953 0.00004 -0.00214 0.00056 -0.00158 2.43795 D21 -1.72372 0.00004 -0.00245 0.00077 -0.00168 -1.72541 D22 0.37671 0.00002 -0.00261 0.00072 -0.00189 0.37482 D23 -1.05633 -0.00004 -0.00292 -0.00008 -0.00301 -1.05934 D24 1.06361 -0.00003 -0.00323 0.00012 -0.00311 1.06050 D25 -3.11915 -0.00005 -0.00339 0.00008 -0.00332 -3.12247 D26 3.10065 0.00001 -0.00002 0.00033 0.00032 3.10097 D27 -0.04072 0.00001 0.00006 0.00053 0.00059 -0.04012 D28 -0.02030 -0.00001 -0.00008 0.00018 0.00010 -0.02020 D29 3.12152 -0.00001 -0.00001 0.00038 0.00038 3.12189 D30 -3.10115 -0.00002 -0.00007 -0.00030 -0.00038 -3.10153 D31 0.03974 -0.00001 -0.00048 0.00019 -0.00029 0.03945 D32 0.01958 0.00001 -0.00002 -0.00013 -0.00015 0.01943 D33 -3.12272 0.00002 -0.00042 0.00036 -0.00006 -3.12277 D34 0.00944 0.00000 0.00012 -0.00012 0.00000 0.00945 D35 -3.13814 0.00001 -0.00002 0.00021 0.00019 -3.13796 D36 -3.13237 0.00000 0.00005 -0.00032 -0.00027 -3.13264 D37 0.00323 0.00001 -0.00010 0.00001 -0.00009 0.00314 D38 0.00292 0.00000 -0.00006 0.00001 -0.00005 0.00287 D39 3.13734 0.00000 -0.00026 0.00015 -0.00011 3.13723 D40 -3.13259 -0.00000 0.00009 -0.00032 -0.00024 -3.13283 D41 0.00182 -0.00001 -0.00011 -0.00018 -0.00029 0.00153 D42 -0.00364 -0.00001 -0.00004 0.00004 -0.00000 -0.00364 D43 3.13337 -0.00001 0.00012 -0.00025 -0.00013 3.13324 D44 -3.13806 -0.00000 0.00016 -0.00011 0.00005 -3.13800 D45 -0.00105 -0.00001 0.00032 -0.00040 -0.00008 -0.00113 D46 -0.00800 0.00000 0.00008 0.00003 0.00010 -0.00789 D47 3.13429 -0.00001 0.00047 -0.00046 0.00002 3.13430 D48 3.13812 0.00001 -0.00008 0.00031 0.00023 3.13835 D49 -0.00278 -0.00000 0.00031 -0.00017 0.00014 -0.00264 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007097 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-6.626159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093151 -0.049025 0.034011 2 7 0 0.097614 0.295186 1.439702 3 6 0 1.348195 0.164295 2.044404 4 6 0 1.609243 0.741553 3.308530 5 6 0 2.841593 0.571964 3.936413 6 6 0 3.863451 -0.162658 3.336164 7 6 0 3.623766 -0.725463 2.081766 8 6 0 2.398208 -0.566672 1.440738 9 1 0 2.264478 -1.017644 0.464622 10 1 0 4.403219 -1.297476 1.583835 11 1 0 4.823165 -0.288020 3.828581 12 1 0 2.999622 1.030137 4.909964 13 1 0 0.848563 1.327579 3.809930 14 6 0 -0.883304 1.184452 2.037241 15 1 0 -1.132531 0.865773 3.056769 16 1 0 -0.549094 2.233583 2.084033 17 1 0 -1.801595 1.146682 1.446412 18 6 0 0.468952 0.975119 -0.962803 19 1 0 1.546783 1.107898 -0.825200 20 1 0 0.292731 0.645250 -1.993722 21 1 0 -0.010793 1.952015 -0.833793 22 1 0 0.341373 -1.036520 -0.153710 23 1 0 -1.170583 -0.165650 -0.126857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459740 0.000000 3 C 2.482874 1.395260 0.000000 4 C 3.774339 2.444746 1.413997 0.000000 5 C 4.922103 3.720160 2.444613 1.393443 0.000000 6 C 5.154787 4.241193 2.846411 2.428954 1.394332 7 C 4.297248 3.726623 2.443622 2.777659 2.394750 8 C 2.907526 2.456732 1.414657 2.413000 2.778755 9 H 2.584969 2.714701 2.175377 3.407627 3.861768 10 H 4.917106 4.592992 3.417904 3.865037 3.386459 11 H 6.214986 5.327073 3.932339 3.414640 2.162829 12 H 5.874074 4.583068 3.418819 2.140332 1.087518 13 H 4.127884 2.692162 2.172543 1.083265 2.135210 14 C 2.481680 1.452600 2.453642 2.832866 4.225738 15 H 3.324790 2.110387 2.769649 2.756110 4.080902 16 H 3.101737 2.142610 2.807709 2.895508 4.205835 17 H 2.518605 2.081367 3.353186 3.907100 5.299963 18 C 1.535731 2.524328 3.236325 4.427088 5.458414 19 H 2.183139 2.808980 3.027284 4.150401 4.963539 20 H 2.177757 3.456736 4.201403 5.464097 6.455121 21 H 2.182666 2.815247 3.650590 4.609617 5.726737 22 H 1.095078 2.090890 2.699510 4.093427 5.056425 23 H 1.095600 2.067560 3.341778 4.511356 5.757760 6 7 8 9 10 6 C 0.000000 7 C 1.395605 0.000000 8 C 2.429569 1.392165 0.000000 9 H 3.396096 2.132648 1.083541 0.000000 10 H 2.156343 1.087511 2.138836 2.430053 0.000000 11 H 1.085929 2.163626 3.414654 4.288992 2.496845 12 H 2.155413 3.386796 3.866139 4.949233 4.295462 13 H 3.396294 3.860477 3.406268 4.323884 4.947928 14 C 5.102313 4.895247 3.767038 4.151011 5.857719 15 H 5.108382 5.109307 4.138789 4.669706 6.123210 16 H 5.174975 5.115537 4.116048 4.594471 6.102785 17 H 6.113778 5.774352 4.535853 4.709689 6.670271 18 C 5.594487 4.702577 3.446180 3.038513 5.208504 19 H 4.929322 4.015660 2.943397 2.587790 4.443929 20 H 6.466100 5.439141 4.206817 3.563209 5.785259 21 H 6.072080 5.373955 4.161798 3.960002 5.990627 22 H 5.034669 3.983493 2.644540 2.020155 4.425580 23 H 6.110158 5.308219 3.918474 3.588229 5.939256 11 12 13 14 15 11 H 0.000000 12 H 2.496445 0.000000 13 H 4.290451 2.434255 0.000000 14 C 6.159616 4.832542 2.482393 0.000000 15 H 6.115329 4.531670 2.169159 1.096863 0.000000 16 H 6.185718 4.693352 2.398543 1.102072 1.776941 17 H 7.184744 5.921271 3.555598 1.092595 1.766298 18 C 6.596367 6.395054 4.800762 3.297375 4.328241 19 H 5.860115 5.916831 4.692568 3.755629 4.723032 20 H 7.436064 7.425381 5.870000 4.233493 5.252377 21 H 7.079734 6.550053 4.763672 3.097300 4.192218 22 H 6.041966 6.080966 4.642914 3.351539 4.012267 23 H 7.182304 6.647562 4.669580 2.566832 3.346753 16 17 18 19 20 16 H 0.000000 17 H 1.776703 0.000000 18 C 3.450125 3.314986 0.000000 19 H 3.758125 4.046400 1.094662 0.000000 20 H 4.456407 4.058591 1.096659 1.775425 0.000000 21 H 2.980396 3.009131 1.095959 1.771623 1.773471 22 H 4.061281 3.452401 2.172003 2.549988 2.493263 23 H 3.321236 2.143728 2.165233 3.081182 2.506797 21 22 23 21 H 0.000000 22 H 3.085105 0.000000 23 H 2.515826 1.745034 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192510 -0.591055 -0.485919 2 7 0 1.203774 0.479470 -0.400969 3 6 0 -0.145795 0.191449 -0.194920 4 6 0 -1.061701 1.209629 0.156951 5 6 0 -2.418206 0.933650 0.316372 6 6 0 -2.918064 -0.356769 0.145721 7 6 0 -2.022285 -1.373804 -0.187349 8 6 0 -0.664161 -1.115487 -0.351344 9 1 0 -0.008919 -1.940873 -0.603249 10 1 0 -2.379766 -2.392325 -0.319647 11 1 0 -3.975641 -0.566528 0.275239 12 1 0 -3.089048 1.746645 0.584150 13 1 0 -0.718465 2.225909 0.308034 14 6 0 1.698031 1.805811 -0.074510 15 1 0 1.186791 2.572671 -0.669210 16 1 0 1.575815 2.066854 0.989202 17 1 0 2.762312 1.856385 -0.316401 18 6 0 2.560643 -1.237115 0.857790 19 1 0 1.679739 -1.673482 1.339325 20 1 0 3.301378 -2.032558 0.712041 21 1 0 2.989132 -0.497800 1.544038 22 1 0 1.834003 -1.353214 -1.185763 23 1 0 3.090424 -0.165826 -0.947730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5066980 0.9391113 0.7383198 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1473132243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000026 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530488617 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018815 0.000014804 -0.000120974 2 7 0.000036978 -0.000015755 0.000040154 3 6 0.000005015 -0.000008036 0.000089315 4 6 0.000024692 -0.000046856 -0.000061273 5 6 0.000045462 -0.000010587 -0.000030892 6 6 -0.000052179 0.000046750 0.000040315 7 6 -0.000060316 -0.000020530 -0.000058842 8 6 0.000066799 0.000003028 0.000048311 9 1 -0.000027887 0.000008400 -0.000037289 10 1 0.000005191 0.000011914 0.000003842 11 1 0.000000293 -0.000008511 -0.000003118 12 1 -0.000007655 -0.000006578 0.000003015 13 1 -0.000012402 0.000016749 0.000008647 14 6 -0.000032994 0.000073271 0.000007044 15 1 -0.000003317 -0.000003392 0.000003063 16 1 0.000001740 -0.000019286 -0.000009831 17 1 -0.000000275 -0.000002658 0.000003364 18 6 -0.000016282 -0.000002108 0.000020114 19 1 0.000020227 -0.000010179 0.000012586 20 1 0.000003878 0.000012746 0.000005550 21 1 0.000005589 -0.000000330 -0.000013329 22 1 0.000033263 0.000005134 0.000030232 23 1 -0.000017005 -0.000037990 0.000019994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120974 RMS 0.000032560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095987 RMS 0.000024416 Search for a local minimum. Step number 14 out of a maximum of 121 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 7 8 9 10 11 12 13 14 DE= -9.91D-07 DEPred=-6.63D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.61D-03 DXMaxT set to 4.26D-01 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00290 0.00569 0.00801 0.01874 Eigenvalues --- 0.02479 0.02558 0.02780 0.02806 0.02843 Eigenvalues --- 0.02867 0.02868 0.02881 0.02892 0.04275 Eigenvalues --- 0.05449 0.05498 0.05589 0.07178 0.07624 Eigenvalues --- 0.09919 0.13095 0.15373 0.15922 0.15976 Eigenvalues --- 0.15999 0.16005 0.16024 0.16032 0.16079 Eigenvalues --- 0.16110 0.16284 0.17116 0.21390 0.21967 Eigenvalues --- 0.22063 0.23591 0.24136 0.25046 0.29111 Eigenvalues --- 0.32043 0.32055 0.32122 0.32132 0.32219 Eigenvalues --- 0.32253 0.32390 0.32461 0.33221 0.33238 Eigenvalues --- 0.33337 0.33471 0.34976 0.37034 0.37363 Eigenvalues --- 0.43341 0.47151 0.50019 0.51919 0.55937 Eigenvalues --- 0.56648 0.58513 0.59107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.47113600D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99385 -0.99941 -0.09554 0.04997 0.14676 RFO-DIIS coefs: -0.09564 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205211 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75851 0.00005 0.00028 -0.00000 0.00027 2.75878 R2 2.90211 -0.00001 0.00011 -0.00016 -0.00005 2.90206 R3 2.06940 0.00000 -0.00003 -0.00002 -0.00004 2.06936 R4 2.07038 0.00002 -0.00006 0.00011 0.00005 2.07044 R5 2.63666 -0.00001 -0.00008 0.00002 -0.00006 2.63660 R6 2.74502 0.00005 0.00026 -0.00005 0.00020 2.74522 R7 2.67207 -0.00006 -0.00001 -0.00013 -0.00014 2.67193 R8 2.67331 -0.00002 0.00013 -0.00006 0.00007 2.67339 R9 2.63323 -0.00001 -0.00001 0.00000 -0.00001 2.63322 R10 2.04707 0.00002 -0.00001 0.00009 0.00008 2.04716 R11 2.63491 -0.00005 -0.00017 0.00004 -0.00014 2.63477 R12 2.05511 -0.00000 0.00003 -0.00003 0.00000 2.05511 R13 2.63731 0.00002 0.00003 0.00004 0.00007 2.63738 R14 2.05211 -0.00000 0.00001 -0.00001 -0.00000 2.05211 R15 2.63081 -0.00007 -0.00019 0.00002 -0.00018 2.63063 R16 2.05510 -0.00000 0.00002 -0.00003 -0.00001 2.05509 R17 2.04760 0.00003 0.00005 0.00001 0.00006 2.04766 R18 2.07277 0.00000 0.00008 -0.00004 0.00004 2.07281 R19 2.08261 -0.00002 -0.00003 -0.00006 -0.00009 2.08253 R20 2.06470 -0.00000 -0.00008 0.00005 -0.00004 2.06467 R21 2.06861 0.00002 0.00002 0.00004 0.00006 2.06867 R22 2.07239 -0.00001 0.00001 -0.00004 -0.00004 2.07235 R23 2.07106 -0.00000 0.00001 -0.00004 -0.00003 2.07103 A1 2.00420 -0.00003 -0.00033 0.00008 -0.00025 2.00395 A2 1.90271 -0.00002 -0.00018 -0.00039 -0.00058 1.90214 A3 1.87027 0.00000 -0.00029 0.00040 0.00011 1.87038 A4 1.92289 0.00001 0.00007 -0.00010 -0.00003 1.92285 A5 1.91307 0.00004 0.00065 0.00005 0.00069 1.91376 A6 1.84321 -0.00001 0.00012 -0.00003 0.00009 1.84330 A7 2.10873 -0.00010 -0.00029 0.00014 -0.00014 2.10859 A8 2.04006 0.00003 -0.00018 0.00016 -0.00002 2.04005 A9 2.07649 0.00006 0.00037 -0.00031 0.00006 2.07655 A10 2.11138 0.00008 0.00022 -0.00017 0.00004 2.11142 A11 2.12799 -0.00010 -0.00017 0.00010 -0.00007 2.12792 A12 2.04363 0.00002 -0.00004 0.00008 0.00004 2.04367 A13 2.11347 -0.00001 -0.00005 0.00002 -0.00003 2.11344 A14 2.10019 0.00001 -0.00006 0.00000 -0.00005 2.10014 A15 2.06952 0.00000 0.00010 -0.00002 0.00008 2.06960 A16 2.11564 -0.00001 0.00005 -0.00006 -0.00001 2.11563 A17 2.07215 -0.00000 -0.00005 0.00001 -0.00004 2.07211 A18 2.09538 0.00001 -0.00000 0.00005 0.00005 2.09543 A19 2.06410 0.00001 0.00004 0.00002 0.00006 2.06416 A20 2.10982 0.00000 0.00004 -0.00000 0.00004 2.10986 A21 2.10924 -0.00001 -0.00008 -0.00002 -0.00010 2.10914 A22 2.11654 -0.00002 -0.00003 -0.00003 -0.00006 2.11649 A23 2.09504 -0.00000 -0.00009 0.00002 -0.00006 2.09497 A24 2.07159 0.00002 0.00012 0.00000 0.00012 2.07172 A25 2.11281 0.00000 0.00003 -0.00004 -0.00000 2.11280 A26 2.10350 -0.00003 -0.00025 0.00005 -0.00020 2.10330 A27 2.06687 0.00003 0.00022 -0.00001 0.00020 2.06708 A28 1.93684 0.00000 0.00014 -0.00003 0.00011 1.93695 A29 1.97737 -0.00001 -0.00019 -0.00007 -0.00026 1.97711 A30 1.90070 0.00000 -0.00005 0.00004 -0.00002 1.90068 A31 1.88181 0.00001 -0.00003 0.00009 0.00005 1.88186 A32 1.87719 -0.00000 0.00016 -0.00013 0.00004 1.87722 A33 1.88677 0.00000 -0.00002 0.00010 0.00008 1.88686 A34 1.93873 -0.00003 -0.00080 0.00045 -0.00035 1.93838 A35 1.92918 0.00001 0.00039 -0.00018 0.00021 1.92940 A36 1.93671 0.00002 0.00032 -0.00017 0.00015 1.93686 A37 1.88901 0.00000 0.00007 -0.00004 0.00002 1.88904 A38 1.88398 0.00000 0.00007 -0.00003 0.00003 1.88402 A39 1.88434 -0.00001 -0.00004 -0.00003 -0.00007 1.88427 D1 -1.31212 0.00001 -0.00147 -0.00004 -0.00151 -1.31363 D2 1.46683 0.00001 -0.00164 -0.00013 -0.00176 1.46507 D3 0.85479 -0.00002 -0.00176 -0.00043 -0.00219 0.85260 D4 -2.64945 -0.00001 -0.00193 -0.00051 -0.00244 -2.65190 D5 2.84176 -0.00003 -0.00186 -0.00045 -0.00231 2.83945 D6 -0.66248 -0.00002 -0.00203 -0.00053 -0.00256 -0.66505 D7 1.03902 -0.00002 0.00036 -0.00098 -0.00063 1.03840 D8 3.13625 -0.00002 0.00017 -0.00086 -0.00068 3.13557 D9 -1.05688 -0.00002 0.00059 -0.00113 -0.00054 -1.05742 D10 -1.11718 0.00002 0.00079 -0.00044 0.00035 -1.11682 D11 0.98005 0.00002 0.00061 -0.00032 0.00030 0.98035 D12 3.07010 0.00002 0.00103 -0.00058 0.00044 3.07055 D13 -3.13823 -0.00000 0.00023 -0.00037 -0.00014 -3.13836 D14 -1.04100 -0.00001 0.00005 -0.00025 -0.00019 -1.04119 D15 1.04905 -0.00000 0.00047 -0.00052 -0.00005 1.04901 D16 2.91576 0.00001 0.00239 0.00008 0.00247 2.91823 D17 -0.24726 0.00002 0.00262 0.00035 0.00297 -0.24429 D18 0.14422 0.00001 0.00267 0.00007 0.00274 0.14697 D19 -3.01879 0.00002 0.00290 0.00034 0.00324 -3.01555 D20 2.43795 0.00001 -0.00151 0.00007 -0.00143 2.43651 D21 -1.72541 0.00002 -0.00158 0.00011 -0.00146 -1.72687 D22 0.37482 0.00001 -0.00176 0.00022 -0.00153 0.37328 D23 -1.05934 -0.00001 -0.00180 0.00008 -0.00172 -1.06106 D24 1.06050 -0.00001 -0.00187 0.00012 -0.00175 1.05874 D25 -3.12247 -0.00001 -0.00205 0.00024 -0.00182 -3.12429 D26 3.10097 0.00001 0.00015 0.00017 0.00032 3.10128 D27 -0.04012 0.00000 0.00016 0.00024 0.00041 -0.03972 D28 -0.02020 -0.00001 -0.00007 -0.00009 -0.00016 -0.02036 D29 3.12189 -0.00001 -0.00005 -0.00002 -0.00007 3.12182 D30 -3.10153 -0.00001 -0.00017 -0.00013 -0.00030 -3.10182 D31 0.03945 -0.00000 -0.00009 0.00015 0.00006 0.03951 D32 0.01943 0.00001 0.00005 0.00013 0.00018 0.01962 D33 -3.12277 0.00001 0.00014 0.00040 0.00054 -3.12223 D34 0.00945 0.00000 0.00002 -0.00001 0.00001 0.00946 D35 -3.13796 0.00001 0.00022 0.00006 0.00028 -3.13768 D36 -3.13264 0.00000 0.00001 -0.00008 -0.00008 -3.13271 D37 0.00314 0.00001 0.00021 -0.00001 0.00019 0.00334 D38 0.00287 0.00000 0.00004 0.00007 0.00011 0.00299 D39 3.13723 0.00000 -0.00001 0.00007 0.00006 3.13729 D40 -3.13283 -0.00000 -0.00016 -0.00000 -0.00016 -3.13299 D41 0.00153 -0.00000 -0.00022 0.00000 -0.00022 0.00131 D42 -0.00364 -0.00000 -0.00006 -0.00003 -0.00009 -0.00373 D43 3.13324 -0.00001 -0.00029 -0.00013 -0.00042 3.13282 D44 -3.13800 -0.00000 -0.00000 -0.00003 -0.00003 -3.13804 D45 -0.00113 -0.00001 -0.00023 -0.00013 -0.00036 -0.00149 D46 -0.00789 -0.00000 0.00001 -0.00007 -0.00006 -0.00795 D47 3.13430 -0.00001 -0.00007 -0.00034 -0.00041 3.13389 D48 3.13835 0.00000 0.00023 0.00003 0.00026 3.13862 D49 -0.00264 -0.00000 0.00015 -0.00024 -0.00009 -0.00272 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006701 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-2.674048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093283 -0.050003 0.034572 2 7 0 0.097623 0.295581 1.440057 3 6 0 1.348088 0.164313 2.044848 4 6 0 1.608761 0.740090 3.309645 5 6 0 2.841184 0.570344 3.937330 6 6 0 3.863379 -0.162936 3.336181 7 6 0 3.624116 -0.724186 2.080963 8 6 0 2.398576 -0.565198 1.440156 9 1 0 2.265052 -1.014501 0.463207 10 1 0 4.404083 -1.294795 1.582241 11 1 0 4.823149 -0.288493 3.828439 12 1 0 2.998829 1.027156 4.911583 13 1 0 0.847653 1.325022 3.811766 14 6 0 -0.882581 1.186549 2.036492 15 1 0 -1.133465 0.868486 3.055827 16 1 0 -0.546511 2.235032 2.083405 17 1 0 -1.800250 1.150228 1.444643 18 6 0 0.467972 0.973875 -0.962953 19 1 0 1.545644 1.107704 -0.824871 20 1 0 0.292567 0.643092 -1.993698 21 1 0 -0.012716 1.950426 -0.834989 22 1 0 0.342657 -1.037075 -0.151962 23 1 0 -1.170620 -0.168354 -0.125852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459884 0.000000 3 C 2.482879 1.395230 0.000000 4 C 3.774560 2.444685 1.413924 0.000000 5 C 4.922139 3.720080 2.444522 1.393438 0.000000 6 C 5.154469 4.241043 2.846282 2.428880 1.394260 7 C 4.296661 3.726506 2.443571 2.777664 2.394763 8 C 2.906966 2.456690 1.414696 2.413001 2.778712 9 H 2.583742 2.714461 2.175319 3.407567 3.861760 10 H 4.916410 4.592942 3.417910 3.865036 3.386420 11 H 6.214628 5.326923 3.932210 3.414589 2.162786 12 H 5.874237 4.582978 3.418715 2.140304 1.087519 13 H 4.128347 2.692080 2.172482 1.083309 2.135292 14 C 2.481882 1.452707 2.453756 2.833201 4.226029 15 H 3.324693 2.110571 2.770568 2.756940 4.082129 16 H 3.102341 2.142492 2.806932 2.895464 4.205318 17 H 2.518451 2.081433 3.353253 3.907404 5.300252 18 C 1.535705 2.524223 3.236799 4.428448 5.459648 19 H 2.182890 2.808239 3.027260 4.151306 4.964448 20 H 2.177875 3.456797 4.201573 5.465091 6.455838 21 H 2.182738 2.815408 3.651774 4.612168 5.729258 22 H 1.095056 2.090583 2.698184 4.091950 5.054577 23 H 1.095627 2.067788 3.341631 4.511415 5.757578 6 7 8 9 10 6 C 0.000000 7 C 1.395644 0.000000 8 C 2.429481 1.392070 0.000000 9 H 3.396144 2.132715 1.083573 0.000000 10 H 2.156333 1.087505 2.138822 2.430279 0.000000 11 H 1.085928 2.163603 3.414530 4.289025 2.496731 12 H 2.155378 3.386826 3.866096 4.949226 4.295429 13 H 3.396293 3.860529 3.406293 4.323798 4.947971 14 C 5.102395 4.895223 3.766992 4.150595 5.857664 15 H 5.109881 5.110925 4.140189 4.670893 6.125005 16 H 5.173666 5.113815 4.114437 4.592318 6.100756 17 H 6.113838 5.774260 4.535730 4.709135 6.670144 18 C 5.594970 4.702136 3.445419 3.035963 5.207480 19 H 4.929582 4.014940 2.942183 2.584656 4.442619 20 H 6.465911 5.437972 4.205544 3.560154 5.783366 21 H 6.073638 5.374279 4.161608 3.957819 5.990207 22 H 5.032569 3.981436 2.642785 2.018550 4.423694 23 H 6.109571 5.307399 3.917784 3.587032 5.938331 11 12 13 14 15 11 H 0.000000 12 H 2.496452 0.000000 13 H 4.290487 2.434314 0.000000 14 C 6.159722 4.832897 2.482837 0.000000 15 H 6.116926 4.532644 2.169031 1.096882 0.000000 16 H 6.184380 4.693292 2.399800 1.102026 1.776954 17 H 7.184832 5.921654 3.556010 1.092576 1.766322 18 C 6.596862 6.396738 4.802645 3.296346 4.327390 19 H 5.860435 5.918204 4.693913 3.753650 4.721723 20 H 7.435813 7.426592 5.871674 4.233055 5.251864 21 H 7.081378 6.553237 4.766937 3.096058 4.191076 22 H 6.039766 6.079127 4.641730 3.351871 4.012482 23 H 7.181652 6.647503 4.669950 2.567968 3.346565 16 17 18 19 20 16 H 0.000000 17 H 1.776704 0.000000 18 C 3.449636 3.312469 0.000000 19 H 3.755802 4.043205 1.094693 0.000000 20 H 4.456579 4.057001 1.096640 1.775450 0.000000 21 H 2.980429 3.005381 1.095942 1.771657 1.773394 22 H 4.061301 3.453330 2.171941 2.549522 2.493484 23 H 3.323641 2.145122 2.165735 3.081403 2.507631 21 22 23 21 H 0.000000 22 H 3.085122 0.000000 23 H 2.516515 1.745097 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192162 -0.590730 -0.487095 2 7 0 1.203538 0.479978 -0.400664 3 6 0 -0.146012 0.191761 -0.194963 4 6 0 -1.062391 1.209927 0.155418 5 6 0 -2.418806 0.933526 0.314822 6 6 0 -2.917995 -0.357266 0.145628 7 6 0 -2.021672 -1.374399 -0.185835 8 6 0 -0.663712 -1.115677 -0.349749 9 1 0 -0.007755 -1.941043 -0.599992 10 1 0 -2.378707 -2.393272 -0.316566 11 1 0 -3.975509 -0.567385 0.275065 12 1 0 -3.090097 1.746618 0.581179 13 1 0 -0.719571 2.226578 0.305262 14 6 0 1.698079 1.805808 -0.072091 15 1 0 1.188181 2.573658 -0.666700 16 1 0 1.574314 2.065569 0.991707 17 1 0 2.762744 1.855997 -0.312284 18 6 0 2.561503 -1.237016 0.856144 19 1 0 1.680652 -1.672676 1.338489 20 1 0 3.301459 -2.033033 0.709718 21 1 0 2.991270 -0.498096 1.541991 22 1 0 1.831944 -1.352607 -1.186333 23 1 0 3.089381 -0.165752 -0.950552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072253 0.9391772 0.7382271 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1540601287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000028 -0.000021 -0.000074 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530488902 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027239 0.000009884 0.000005393 2 7 -0.000024465 -0.000007817 -0.000011242 3 6 0.000016158 0.000002914 0.000017341 4 6 -0.000006965 -0.000012321 -0.000027632 5 6 0.000006020 0.000000471 0.000007631 6 6 -0.000001125 0.000008616 0.000006305 7 6 -0.000003650 -0.000007109 -0.000008890 8 6 -0.000006236 0.000000276 0.000011366 9 1 0.000008732 0.000004578 -0.000000288 10 1 0.000000692 0.000000250 0.000001438 11 1 0.000000559 -0.000003817 0.000000509 12 1 -0.000000040 -0.000000337 -0.000000912 13 1 0.000008434 0.000000341 0.000003103 14 6 0.000016187 0.000012112 -0.000001352 15 1 -0.000007214 -0.000001823 -0.000006696 16 1 -0.000000498 -0.000002396 -0.000003340 17 1 -0.000009521 -0.000005782 -0.000001669 18 6 -0.000012156 -0.000010088 0.000018383 19 1 -0.000001948 0.000001772 -0.000004200 20 1 -0.000000817 0.000000097 -0.000003467 21 1 0.000000241 0.000007192 -0.000003112 22 1 -0.000006807 0.000000090 -0.000001696 23 1 -0.000002821 0.000002897 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027632 RMS 0.000008783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028124 RMS 0.000006149 Search for a local minimum. Step number 15 out of a maximum of 121 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 7 8 9 10 11 12 13 14 15 DE= -2.85D-07 DEPred=-2.67D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.03D-03 DXMaxT set to 4.26D-01 ITU= 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00288 0.00569 0.00720 0.01871 Eigenvalues --- 0.02483 0.02551 0.02734 0.02800 0.02845 Eigenvalues --- 0.02868 0.02871 0.02881 0.02892 0.04531 Eigenvalues --- 0.05463 0.05508 0.05590 0.07181 0.07635 Eigenvalues --- 0.09941 0.13166 0.15587 0.15913 0.15966 Eigenvalues --- 0.15999 0.16006 0.16028 0.16066 0.16083 Eigenvalues --- 0.16116 0.16332 0.17138 0.21412 0.21979 Eigenvalues --- 0.22054 0.23694 0.24197 0.25367 0.29041 Eigenvalues --- 0.32024 0.32056 0.32119 0.32126 0.32195 Eigenvalues --- 0.32241 0.32392 0.32656 0.33222 0.33237 Eigenvalues --- 0.33340 0.33471 0.34923 0.37311 0.37701 Eigenvalues --- 0.42833 0.47644 0.50019 0.51905 0.55912 Eigenvalues --- 0.56581 0.58749 0.59355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.76819591D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91684 0.32755 -0.25367 -0.04115 0.03645 RFO-DIIS coefs: 0.05537 -0.04139 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025555 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 -0.00002 0.00004 -0.00007 -0.00002 2.75876 R2 2.90206 -0.00001 0.00004 -0.00008 -0.00004 2.90202 R3 2.06936 -0.00000 0.00001 -0.00003 -0.00002 2.06934 R4 2.07044 0.00000 -0.00002 0.00003 0.00001 2.07044 R5 2.63660 0.00003 -0.00002 0.00005 0.00003 2.63663 R6 2.74522 -0.00000 0.00004 -0.00004 0.00000 2.74522 R7 2.67193 -0.00001 -0.00000 -0.00002 -0.00003 2.67190 R8 2.67339 -0.00000 0.00002 -0.00002 0.00001 2.67339 R9 2.63322 0.00001 -0.00001 0.00002 0.00001 2.63323 R10 2.04716 -0.00000 -0.00000 -0.00000 -0.00001 2.04715 R11 2.63477 -0.00001 -0.00004 0.00002 -0.00002 2.63475 R12 2.05511 -0.00000 0.00000 -0.00001 -0.00000 2.05511 R13 2.63738 0.00000 -0.00000 0.00001 0.00001 2.63740 R14 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R15 2.63063 -0.00000 -0.00004 0.00003 -0.00001 2.63062 R16 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 R17 2.04766 -0.00000 0.00001 -0.00001 -0.00000 2.04765 R18 2.07281 -0.00000 0.00001 -0.00002 -0.00001 2.07280 R19 2.08253 -0.00000 0.00000 -0.00001 -0.00001 2.08252 R20 2.06467 0.00001 -0.00001 0.00003 0.00002 2.06469 R21 2.06867 -0.00000 -0.00000 0.00000 0.00000 2.06867 R22 2.07235 0.00000 0.00000 0.00000 0.00001 2.07236 R23 2.07103 0.00001 0.00000 0.00001 0.00001 2.07104 A1 2.00395 0.00001 -0.00005 0.00005 -0.00000 2.00395 A2 1.90214 0.00000 0.00002 0.00001 0.00003 1.90217 A3 1.87038 -0.00001 -0.00010 0.00003 -0.00007 1.87031 A4 1.92285 0.00000 0.00004 0.00002 0.00006 1.92291 A5 1.91376 -0.00001 0.00008 -0.00010 -0.00002 1.91374 A6 1.84330 -0.00000 0.00002 -0.00002 -0.00000 1.84329 A7 2.10859 0.00001 -0.00007 0.00010 0.00003 2.10863 A8 2.04005 -0.00003 -0.00004 -0.00006 -0.00009 2.03995 A9 2.07655 0.00001 0.00010 -0.00005 0.00006 2.07661 A10 2.11142 0.00000 0.00006 -0.00005 0.00002 2.11144 A11 2.12792 0.00001 -0.00004 0.00005 0.00001 2.12793 A12 2.04367 -0.00001 -0.00002 -0.00000 -0.00003 2.04364 A13 2.11344 0.00001 0.00000 0.00002 0.00003 2.11346 A14 2.10014 0.00000 -0.00000 0.00002 0.00002 2.10016 A15 2.06960 -0.00001 0.00000 -0.00005 -0.00005 2.06956 A16 2.11563 -0.00000 0.00001 -0.00001 -0.00001 2.11562 A17 2.07211 0.00000 -0.00001 0.00001 -0.00000 2.07211 A18 2.09543 0.00000 -0.00000 0.00001 0.00001 2.09543 A19 2.06416 -0.00000 0.00000 -0.00001 -0.00001 2.06415 A20 2.10986 0.00000 0.00001 0.00001 0.00002 2.10988 A21 2.10914 0.00000 -0.00001 0.00001 -0.00001 2.10914 A22 2.11649 -0.00000 -0.00001 0.00001 0.00000 2.11649 A23 2.09497 -0.00000 -0.00002 0.00000 -0.00001 2.09496 A24 2.07172 0.00000 0.00002 -0.00001 0.00001 2.07173 A25 2.11280 0.00001 0.00002 -0.00000 0.00001 2.11282 A26 2.10330 0.00000 -0.00004 0.00006 0.00001 2.10331 A27 2.06708 -0.00001 0.00003 -0.00005 -0.00003 2.06705 A28 1.93695 0.00000 0.00002 0.00000 0.00002 1.93697 A29 1.97711 -0.00000 -0.00001 0.00002 0.00001 1.97712 A30 1.90068 -0.00000 -0.00001 -0.00003 -0.00004 1.90064 A31 1.88186 0.00000 -0.00000 0.00004 0.00004 1.88190 A32 1.87722 -0.00001 0.00002 -0.00007 -0.00005 1.87718 A33 1.88686 0.00000 -0.00001 0.00003 0.00002 1.88687 A34 1.93838 0.00001 -0.00016 0.00015 -0.00000 1.93838 A35 1.92940 -0.00000 0.00008 -0.00009 -0.00000 1.92940 A36 1.93686 0.00001 0.00008 -0.00004 0.00004 1.93690 A37 1.88904 -0.00000 0.00000 -0.00001 -0.00001 1.88902 A38 1.88402 -0.00000 0.00001 -0.00001 -0.00000 1.88401 A39 1.88427 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 D1 -1.31363 -0.00001 -0.00035 -0.00006 -0.00040 -1.31403 D2 1.46507 -0.00001 -0.00032 -0.00009 -0.00040 1.46466 D3 0.85260 0.00000 -0.00032 0.00001 -0.00030 0.85229 D4 -2.65190 0.00000 -0.00028 -0.00002 -0.00030 -2.65220 D5 2.83945 -0.00000 -0.00034 0.00001 -0.00033 2.83912 D6 -0.66505 -0.00000 -0.00031 -0.00002 -0.00032 -0.66537 D7 1.03840 0.00001 0.00013 0.00006 0.00019 1.03859 D8 3.13557 0.00001 0.00008 0.00009 0.00017 3.13574 D9 -1.05742 0.00000 0.00017 0.00000 0.00017 -1.05725 D10 -1.11682 -0.00000 0.00010 -0.00000 0.00010 -1.11672 D11 0.98035 -0.00000 0.00006 0.00002 0.00008 0.98043 D12 3.07055 -0.00000 0.00015 -0.00007 0.00008 3.07063 D13 -3.13836 -0.00000 0.00002 0.00007 0.00009 -3.13828 D14 -1.04119 -0.00000 -0.00003 0.00009 0.00007 -1.04113 D15 1.04901 -0.00000 0.00006 0.00001 0.00007 1.04907 D16 2.91823 -0.00000 0.00018 -0.00004 0.00014 2.91837 D17 -0.24429 -0.00000 0.00016 0.00000 0.00016 -0.24413 D18 0.14697 0.00000 0.00018 -0.00001 0.00017 0.14714 D19 -3.01555 0.00000 0.00016 0.00004 0.00019 -3.01536 D20 2.43651 -0.00001 -0.00002 -0.00005 -0.00007 2.43644 D21 -1.72687 0.00000 -0.00002 0.00001 -0.00000 -1.72687 D22 0.37328 0.00000 -0.00005 0.00004 -0.00000 0.37328 D23 -1.06106 -0.00000 -0.00002 -0.00005 -0.00008 -1.06113 D24 1.05874 0.00000 -0.00002 0.00002 -0.00001 1.05874 D25 -3.12429 0.00000 -0.00005 0.00005 -0.00001 -3.12430 D26 3.10128 -0.00000 -0.00002 -0.00002 -0.00004 3.10125 D27 -0.03972 -0.00000 -0.00007 0.00002 -0.00005 -0.03976 D28 -0.02036 -0.00000 0.00000 -0.00006 -0.00006 -0.02042 D29 3.12182 -0.00000 -0.00004 -0.00003 -0.00007 3.12175 D30 -3.10182 0.00000 0.00002 0.00002 0.00004 -3.10178 D31 0.03951 0.00000 -0.00000 0.00012 0.00012 0.03963 D32 0.01962 0.00000 -0.00000 0.00007 0.00007 0.01968 D33 -3.12223 0.00000 -0.00002 0.00016 0.00014 -3.12209 D34 0.00946 0.00000 -0.00000 0.00002 0.00001 0.00947 D35 -3.13768 0.00000 0.00003 -0.00001 0.00003 -3.13765 D36 -3.13271 0.00000 0.00004 -0.00002 0.00002 -3.13269 D37 0.00334 0.00000 0.00007 -0.00004 0.00003 0.00337 D38 0.00299 0.00000 0.00000 0.00002 0.00003 0.00301 D39 3.13729 0.00000 0.00001 0.00002 0.00003 3.13732 D40 -3.13299 0.00000 -0.00003 0.00005 0.00002 -3.13297 D41 0.00131 0.00000 -0.00002 0.00004 0.00002 0.00134 D42 -0.00373 -0.00000 -0.00001 -0.00001 -0.00002 -0.00375 D43 3.13282 -0.00000 -0.00004 -0.00002 -0.00006 3.13276 D44 -3.13804 -0.00000 -0.00001 -0.00001 -0.00003 -3.13806 D45 -0.00149 -0.00000 -0.00005 -0.00001 -0.00006 -0.00155 D46 -0.00795 -0.00000 0.00001 -0.00003 -0.00003 -0.00798 D47 3.13389 -0.00000 0.00003 -0.00012 -0.00010 3.13379 D48 3.13862 -0.00000 0.00004 -0.00003 0.00001 3.13862 D49 -0.00272 -0.00000 0.00006 -0.00012 -0.00006 -0.00279 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.288519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3952 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4527 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4139 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4147 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.102 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0926 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0947 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0966 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8178 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9846 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.1648 -DE/DX = 0.0 ! ! A4 A(18,1,22) 110.1715 -DE/DX = 0.0 ! ! A5 A(18,1,23) 109.6504 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.6132 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8136 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.8862 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.9776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9756 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9206 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0936 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0911 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3293 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5796 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2167 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.7234 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0591 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2676 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8861 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.845 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.2658 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.033 -DE/DX = 0.0 ! ! A24 A(8,7,10) 118.7006 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0548 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5104 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.4348 -DE/DX = 0.0 ! ! A28 A(2,14,15) 110.9792 -DE/DX = 0.0 ! ! A29 A(2,14,16) 113.2802 -DE/DX = 0.0 ! ! A30 A(2,14,17) 108.9009 -DE/DX = 0.0 ! ! A31 A(15,14,16) 107.8227 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.557 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.109 -DE/DX = 0.0 ! ! A34 A(1,18,19) 111.061 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.5464 -DE/DX = 0.0 ! ! A36 A(1,18,21) 110.9739 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2338 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.9463 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.9607 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -75.2652 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) 83.942 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 48.8503 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) -151.9424 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 162.6884 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -38.1043 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 59.4957 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) 179.6548 -DE/DX = 0.0 ! ! D9 D(2,1,18,21) -60.5857 -DE/DX = 0.0 ! ! D10 D(22,1,18,19) -63.9893 -DE/DX = 0.0 ! ! D11 D(22,1,18,20) 56.1698 -DE/DX = 0.0 ! ! D12 D(22,1,18,21) 175.9293 -DE/DX = 0.0 ! ! D13 D(23,1,18,19) -179.815 -DE/DX = 0.0 ! ! D14 D(23,1,18,20) -59.6559 -DE/DX = 0.0 ! ! D15 D(23,1,18,21) 60.1036 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 167.202 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -13.9969 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 8.4205 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -172.7784 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 139.602 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -98.9424 -DE/DX = 0.0 ! ! D22 D(1,2,14,17) 21.3874 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -60.794 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 60.6616 -DE/DX = 0.0 ! ! D25 D(3,2,14,17) -179.0086 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 177.6905 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -2.2756 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -1.1665 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) 178.8674 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) -177.7214 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 2.2639 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) 1.124 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) -178.8907 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.542 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -179.7756 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.4913 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) 0.1911 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.1711 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.7535 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.5072 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) 0.0753 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.2137 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) 179.4973 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) -179.7963 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) -0.0853 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) -0.4558 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.5587 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) 179.8295 -DE/DX = 0.0 ! ! D49 D(10,7,8,9) -0.156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093283 -0.050003 0.034572 2 7 0 0.097623 0.295581 1.440057 3 6 0 1.348088 0.164313 2.044848 4 6 0 1.608761 0.740090 3.309645 5 6 0 2.841184 0.570344 3.937330 6 6 0 3.863379 -0.162936 3.336181 7 6 0 3.624116 -0.724186 2.080963 8 6 0 2.398576 -0.565198 1.440156 9 1 0 2.265052 -1.014501 0.463207 10 1 0 4.404083 -1.294795 1.582241 11 1 0 4.823149 -0.288493 3.828439 12 1 0 2.998829 1.027156 4.911583 13 1 0 0.847653 1.325022 3.811766 14 6 0 -0.882581 1.186549 2.036492 15 1 0 -1.133465 0.868486 3.055827 16 1 0 -0.546511 2.235032 2.083405 17 1 0 -1.800250 1.150228 1.444643 18 6 0 0.467972 0.973875 -0.962953 19 1 0 1.545644 1.107704 -0.824871 20 1 0 0.292567 0.643092 -1.993698 21 1 0 -0.012716 1.950426 -0.834989 22 1 0 0.342657 -1.037075 -0.151962 23 1 0 -1.170620 -0.168354 -0.125852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459884 0.000000 3 C 2.482879 1.395230 0.000000 4 C 3.774560 2.444685 1.413924 0.000000 5 C 4.922139 3.720080 2.444522 1.393438 0.000000 6 C 5.154469 4.241043 2.846282 2.428880 1.394260 7 C 4.296661 3.726506 2.443571 2.777664 2.394763 8 C 2.906966 2.456690 1.414696 2.413001 2.778712 9 H 2.583742 2.714461 2.175319 3.407567 3.861760 10 H 4.916410 4.592942 3.417910 3.865036 3.386420 11 H 6.214628 5.326923 3.932210 3.414589 2.162786 12 H 5.874237 4.582978 3.418715 2.140304 1.087519 13 H 4.128347 2.692080 2.172482 1.083309 2.135292 14 C 2.481882 1.452707 2.453756 2.833201 4.226029 15 H 3.324693 2.110571 2.770568 2.756940 4.082129 16 H 3.102341 2.142492 2.806932 2.895464 4.205318 17 H 2.518451 2.081433 3.353253 3.907404 5.300252 18 C 1.535705 2.524223 3.236799 4.428448 5.459648 19 H 2.182890 2.808239 3.027260 4.151306 4.964448 20 H 2.177875 3.456797 4.201573 5.465091 6.455838 21 H 2.182738 2.815408 3.651774 4.612168 5.729258 22 H 1.095056 2.090583 2.698184 4.091950 5.054577 23 H 1.095627 2.067788 3.341631 4.511415 5.757578 6 7 8 9 10 6 C 0.000000 7 C 1.395644 0.000000 8 C 2.429481 1.392070 0.000000 9 H 3.396144 2.132715 1.083573 0.000000 10 H 2.156333 1.087505 2.138822 2.430279 0.000000 11 H 1.085928 2.163603 3.414530 4.289025 2.496731 12 H 2.155378 3.386826 3.866096 4.949226 4.295429 13 H 3.396293 3.860529 3.406293 4.323798 4.947971 14 C 5.102395 4.895223 3.766992 4.150595 5.857664 15 H 5.109881 5.110925 4.140189 4.670893 6.125005 16 H 5.173666 5.113815 4.114437 4.592318 6.100756 17 H 6.113838 5.774260 4.535730 4.709135 6.670144 18 C 5.594970 4.702136 3.445419 3.035963 5.207480 19 H 4.929582 4.014940 2.942183 2.584656 4.442619 20 H 6.465911 5.437972 4.205544 3.560154 5.783366 21 H 6.073638 5.374279 4.161608 3.957819 5.990207 22 H 5.032569 3.981436 2.642785 2.018550 4.423694 23 H 6.109571 5.307399 3.917784 3.587032 5.938331 11 12 13 14 15 11 H 0.000000 12 H 2.496452 0.000000 13 H 4.290487 2.434314 0.000000 14 C 6.159722 4.832897 2.482837 0.000000 15 H 6.116926 4.532644 2.169031 1.096882 0.000000 16 H 6.184380 4.693292 2.399800 1.102026 1.776954 17 H 7.184832 5.921654 3.556010 1.092576 1.766322 18 C 6.596862 6.396738 4.802645 3.296346 4.327390 19 H 5.860435 5.918204 4.693913 3.753650 4.721723 20 H 7.435813 7.426592 5.871674 4.233055 5.251864 21 H 7.081378 6.553237 4.766937 3.096058 4.191076 22 H 6.039766 6.079127 4.641730 3.351871 4.012482 23 H 7.181652 6.647503 4.669950 2.567968 3.346565 16 17 18 19 20 16 H 0.000000 17 H 1.776704 0.000000 18 C 3.449636 3.312469 0.000000 19 H 3.755802 4.043205 1.094693 0.000000 20 H 4.456579 4.057001 1.096640 1.775450 0.000000 21 H 2.980429 3.005381 1.095942 1.771657 1.773394 22 H 4.061301 3.453330 2.171941 2.549522 2.493484 23 H 3.323641 2.145122 2.165735 3.081403 2.507631 21 22 23 21 H 0.000000 22 H 3.085122 0.000000 23 H 2.516515 1.745097 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192162 -0.590730 -0.487095 2 7 0 1.203538 0.479978 -0.400664 3 6 0 -0.146012 0.191761 -0.194963 4 6 0 -1.062391 1.209927 0.155418 5 6 0 -2.418806 0.933526 0.314822 6 6 0 -2.917995 -0.357266 0.145628 7 6 0 -2.021672 -1.374399 -0.185835 8 6 0 -0.663712 -1.115677 -0.349749 9 1 0 -0.007755 -1.941043 -0.599992 10 1 0 -2.378707 -2.393272 -0.316566 11 1 0 -3.975509 -0.567385 0.275065 12 1 0 -3.090097 1.746618 0.581179 13 1 0 -0.719571 2.226578 0.305262 14 6 0 1.698079 1.805808 -0.072091 15 1 0 1.188181 2.573658 -0.666700 16 1 0 1.574314 2.065569 0.991707 17 1 0 2.762744 1.855997 -0.312284 18 6 0 2.561503 -1.237016 0.856144 19 1 0 1.680652 -1.672676 1.338489 20 1 0 3.301459 -2.033033 0.709718 21 1 0 2.991270 -0.498096 1.541991 22 1 0 1.831944 -1.352607 -1.186333 23 1 0 3.089381 -0.165752 -0.950552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072253 0.9391772 0.7382271 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34455 -10.21899 -10.21870 -10.21312 -10.17769 Alpha occ. eigenvalues -- -10.17689 -10.17662 -10.17221 -10.17123 -10.16680 Alpha occ. eigenvalues -- -0.93923 -0.82969 -0.76001 -0.73568 -0.72481 Alpha occ. eigenvalues -- -0.67609 -0.62810 -0.58834 -0.56197 -0.52125 Alpha occ. eigenvalues -- -0.47622 -0.46850 -0.44894 -0.44612 -0.42067 Alpha occ. eigenvalues -- -0.41277 -0.40496 -0.39589 -0.38342 -0.37150 Alpha occ. eigenvalues -- -0.35575 -0.34732 -0.34354 -0.32336 -0.27567 Alpha occ. eigenvalues -- -0.23602 -0.18260 Alpha virt. eigenvalues -- 0.01296 0.02764 0.08235 0.10754 0.11963 Alpha virt. eigenvalues -- 0.12515 0.14290 0.15540 0.16122 0.16667 Alpha virt. eigenvalues -- 0.17106 0.18043 0.18537 0.18960 0.19246 Alpha virt. eigenvalues -- 0.20915 0.23419 0.24858 0.25940 0.28680 Alpha virt. eigenvalues -- 0.31909 0.33859 0.35841 0.37797 0.47200 Alpha virt. eigenvalues -- 0.49165 0.51094 0.52473 0.53593 0.54460 Alpha virt. eigenvalues -- 0.56416 0.57481 0.59126 0.59631 0.60309 Alpha virt. eigenvalues -- 0.60986 0.62108 0.62504 0.63327 0.63520 Alpha virt. eigenvalues -- 0.64755 0.67263 0.69616 0.71445 0.75161 Alpha virt. eigenvalues -- 0.77522 0.77550 0.81824 0.84011 0.84968 Alpha virt. eigenvalues -- 0.85503 0.85704 0.86252 0.88499 0.89103 Alpha virt. eigenvalues -- 0.90519 0.92134 0.93516 0.94601 0.96425 Alpha virt. eigenvalues -- 0.96847 0.97928 0.98689 1.00499 1.04350 Alpha virt. eigenvalues -- 1.05451 1.08544 1.10756 1.13194 1.19227 Alpha virt. eigenvalues -- 1.20373 1.22551 1.26585 1.31197 1.35420 Alpha virt. eigenvalues -- 1.36914 1.43991 1.45216 1.46377 1.50252 Alpha virt. eigenvalues -- 1.50553 1.53029 1.53982 1.59113 1.60614 Alpha virt. eigenvalues -- 1.71958 1.78546 1.81201 1.84165 1.86080 Alpha virt. eigenvalues -- 1.88525 1.88740 1.93630 1.95215 1.96705 Alpha virt. eigenvalues -- 1.98724 2.00359 2.02541 2.05351 2.07826 Alpha virt. eigenvalues -- 2.13823 2.15536 2.15760 2.16446 2.18797 Alpha virt. eigenvalues -- 2.21271 2.24241 2.28047 2.30208 2.30881 Alpha virt. eigenvalues -- 2.32807 2.33727 2.35780 2.42196 2.51336 Alpha virt. eigenvalues -- 2.54720 2.58363 2.60510 2.61405 2.65044 Alpha virt. eigenvalues -- 2.67697 2.70466 2.75534 2.77760 2.81451 Alpha virt. eigenvalues -- 2.90804 2.93739 3.19365 3.42630 4.05276 Alpha virt. eigenvalues -- 4.10267 4.13204 4.16707 4.21861 4.33197 Alpha virt. eigenvalues -- 4.34867 4.40163 4.47837 4.72785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.877016 0.339161 -0.037439 0.005776 -0.000095 -0.000005 2 N 0.339161 6.925356 0.311593 -0.071091 0.005074 0.000392 3 C -0.037439 0.311593 4.503400 0.520888 -0.007666 -0.035533 4 C 0.005776 -0.071091 0.520888 5.036115 0.536298 -0.040743 5 C -0.000095 0.005074 -0.007666 0.536298 4.843869 0.552775 6 C -0.000005 0.000392 -0.035533 -0.040743 0.552775 4.871207 7 C 0.000274 0.004830 -0.008611 -0.043624 -0.024175 0.549860 8 C -0.007028 -0.072016 0.516350 -0.062981 -0.043322 -0.041246 9 H 0.004646 -0.010833 -0.042848 0.005785 0.000409 0.004918 10 H 0.000002 -0.000110 0.003656 0.000896 0.004873 -0.043471 11 H -0.000000 0.000005 0.000727 0.004822 -0.043707 0.358498 12 H 0.000002 -0.000106 0.003722 -0.041054 0.355304 -0.043662 13 H -0.000024 -0.012871 -0.041972 0.350287 -0.043977 0.004935 14 C -0.058801 0.322221 -0.041100 -0.012291 0.000019 0.000004 15 H 0.003053 -0.042135 -0.005048 0.003886 0.000267 -0.000011 16 H 0.002023 -0.047740 -0.002915 0.004993 -0.000026 -0.000010 17 H -0.004463 -0.034843 0.003385 0.000525 -0.000006 0.000000 18 C 0.359284 -0.065675 -0.002617 -0.000010 0.000004 -0.000001 19 H -0.032855 -0.005037 0.004538 -0.000025 -0.000019 0.000000 20 H -0.024214 0.004595 0.000031 0.000000 -0.000000 0.000000 21 H -0.031801 -0.003039 -0.000231 -0.000017 -0.000000 -0.000000 22 H 0.375113 -0.036979 -0.010673 -0.000321 0.000005 -0.000012 23 H 0.378218 -0.039421 0.004547 -0.000166 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000274 -0.007028 0.004646 0.000002 -0.000000 0.000002 2 N 0.004830 -0.072016 -0.010833 -0.000110 0.000005 -0.000106 3 C -0.008611 0.516350 -0.042848 0.003656 0.000727 0.003722 4 C -0.043624 -0.062981 0.005785 0.000896 0.004822 -0.041054 5 C -0.024175 -0.043322 0.000409 0.004873 -0.043707 0.355304 6 C 0.549860 -0.041246 0.004918 -0.043471 0.358498 -0.043662 7 C 4.845053 0.540246 -0.042592 0.354962 -0.043851 0.004910 8 C 0.540246 5.028880 0.348280 -0.040860 0.004873 0.000861 9 H -0.042592 0.348280 0.617149 -0.006679 -0.000185 0.000016 10 H 0.354962 -0.040860 -0.006679 0.611590 -0.005576 -0.000214 11 H -0.043851 0.004873 -0.000185 -0.005576 0.613167 -0.005611 12 H 0.004910 0.000861 0.000016 -0.000214 -0.005611 0.611644 13 H 0.000397 0.005768 -0.000176 0.000016 -0.000184 -0.006629 14 C -0.000083 0.006079 -0.000092 0.000002 -0.000000 -0.000003 15 H -0.000001 -0.000116 0.000001 0.000000 0.000000 -0.000002 16 H -0.000008 0.000040 0.000002 0.000000 0.000000 -0.000001 17 H 0.000003 -0.000148 -0.000006 -0.000000 -0.000000 -0.000000 18 C -0.000038 -0.001576 -0.000824 -0.000002 0.000000 -0.000000 19 H -0.000112 0.003812 0.001211 -0.000004 -0.000000 -0.000000 20 H 0.000000 -0.000154 0.000076 -0.000000 -0.000000 0.000000 21 H 0.000005 0.000063 -0.000039 0.000000 -0.000000 0.000000 22 H 0.000414 0.005860 0.002065 0.000003 -0.000000 0.000000 23 H -0.000011 0.000184 -0.000006 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000024 -0.058801 0.003053 0.002023 -0.004463 0.359284 2 N -0.012871 0.322221 -0.042135 -0.047740 -0.034843 -0.065675 3 C -0.041972 -0.041100 -0.005048 -0.002915 0.003385 -0.002617 4 C 0.350287 -0.012291 0.003886 0.004993 0.000525 -0.000010 5 C -0.043977 0.000019 0.000267 -0.000026 -0.000006 0.000004 6 C 0.004935 0.000004 -0.000011 -0.000010 0.000000 -0.000001 7 C 0.000397 -0.000083 -0.000001 -0.000008 0.000003 -0.000038 8 C 0.005768 0.006079 -0.000116 0.000040 -0.000148 -0.001576 9 H -0.000176 -0.000092 0.000001 0.000002 -0.000006 -0.000824 10 H 0.000016 0.000002 0.000000 0.000000 -0.000000 -0.000002 11 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.006629 -0.000003 -0.000002 -0.000001 -0.000000 -0.000000 13 H 0.615201 0.008585 0.000005 0.000825 0.000044 -0.000006 14 C 0.008585 4.973306 0.375715 0.363742 0.374304 -0.000112 15 H 0.000005 0.375715 0.580023 -0.052798 -0.025141 -0.000301 16 H 0.000825 0.363742 -0.052798 0.616088 -0.034219 0.002118 17 H 0.000044 0.374304 -0.025141 -0.034219 0.561404 -0.001069 18 C -0.000006 -0.000112 -0.000301 0.002118 -0.001069 5.149355 19 H 0.000002 -0.000373 -0.000010 0.000185 0.000030 0.379621 20 H 0.000000 -0.000137 0.000007 -0.000079 -0.000014 0.355588 21 H -0.000005 0.003192 -0.000014 -0.000164 0.000451 0.376803 22 H -0.000006 0.005700 -0.000030 -0.000386 0.000367 -0.055337 23 H -0.000003 -0.008399 0.000684 -0.000589 0.007063 -0.050539 19 20 21 22 23 1 C -0.032855 -0.024214 -0.031801 0.375113 0.378218 2 N -0.005037 0.004595 -0.003039 -0.036979 -0.039421 3 C 0.004538 0.000031 -0.000231 -0.010673 0.004547 4 C -0.000025 0.000000 -0.000017 -0.000321 -0.000166 5 C -0.000019 -0.000000 -0.000000 0.000005 0.000002 6 C 0.000000 0.000000 -0.000000 -0.000012 0.000000 7 C -0.000112 0.000000 0.000005 0.000414 -0.000011 8 C 0.003812 -0.000154 0.000063 0.005860 0.000184 9 H 0.001211 0.000076 -0.000039 0.002065 -0.000006 10 H -0.000004 -0.000000 0.000000 0.000003 -0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 13 H 0.000002 0.000000 -0.000005 -0.000006 -0.000003 14 C -0.000373 -0.000137 0.003192 0.005700 -0.008399 15 H -0.000010 0.000007 -0.000014 -0.000030 0.000684 16 H 0.000185 -0.000079 -0.000164 -0.000386 -0.000589 17 H 0.000030 -0.000014 0.000451 0.000367 0.007063 18 C 0.379621 0.355588 0.376803 -0.055337 -0.050539 19 H 0.544371 -0.028692 -0.029948 -0.005459 0.004768 20 H -0.028692 0.579613 -0.029289 0.000210 -0.000223 21 H -0.029948 -0.029289 0.565531 0.004843 -0.004621 22 H -0.005459 0.000210 0.004843 0.591154 -0.030752 23 H 0.004768 -0.000223 -0.004621 -0.030752 0.596996 Mulliken charges: 1 1 C -0.147843 2 N -0.471330 3 C 0.363817 4 C -0.197947 5 C -0.135906 6 C -0.137895 7 C -0.137848 8 C -0.191848 9 H 0.119722 10 H 0.120917 11 H 0.117023 12 H 0.120824 13 H 0.119789 14 C -0.311477 15 H 0.161964 16 H 0.148922 17 H 0.152334 18 C -0.444665 19 H 0.163998 20 H 0.142681 21 H 0.148282 22 H 0.154219 23 H 0.142267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148643 2 N -0.471330 3 C 0.363817 4 C -0.078158 5 C -0.015082 6 C -0.020872 7 C -0.016931 8 C -0.072126 14 C 0.151743 18 C 0.010296 Electronic spatial extent (au): = 1633.1821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8376 Y= 0.2557 Z= 0.1146 Tot= 1.8589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2533 YY= -56.3248 ZZ= -64.5329 XY= 0.6006 XZ= -1.1725 YZ= 1.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7837 YY= 2.7122 ZZ= -5.4959 XY= 0.6006 XZ= -1.1725 YZ= 1.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0809 YYY= 2.8665 ZZZ= 0.0191 XYY= 1.0829 XXY= 1.3684 XXZ= 0.9679 XZZ= 6.8465 YZZ= 0.5697 YYZ= -1.5142 XYZ= -1.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1429.6691 YYYY= -558.2681 ZZZZ= -157.6623 XXXY= 8.2110 XXXZ= -21.5038 YYYX= 5.6975 YYYZ= 5.0793 ZZZX= 0.1604 ZZZY= 0.5586 XXYY= -328.0681 XXZZ= -289.9759 YYZZ= -125.3727 XXYZ= 6.2078 YYXZ= -3.7179 ZZXY= -0.1547 N-N= 5.151540601287D+02 E-N=-1.969019642595D+03 KE= 4.015072717793D+02 B after Tr= -0.060672 -0.099198 -0.010389 Rot= 0.999987 0.002872 -0.003153 -0.002940 Ang= 0.59 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 H,14,B15,2,A14,3,D13,0 H,14,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.4598844 B2=1.39522986 B3=1.41392359 B4=1.39343767 B5=1.3942603 B6=1.39564367 B7=1.41469612 B8=1.08357287 B9=1.08750459 B10=1.08592831 B11=1.08751851 B12=1.08330877 B13=1.45270682 B14=1.09688199 B15=1.10202565 B16=1.09257552 B17=1.53570482 B18=1.09469347 B19=1.09664011 B20=1.09594174 B21=1.0950561 B22=1.09562741 A1=120.81355473 A2=120.97557178 A3=121.09108908 A4=121.21669851 A5=118.26755787 A6=117.09356346 A7=120.51041078 A8=118.70058573 A9=120.84502932 A10=120.05914648 A11=120.32934973 A12=118.97758677 A13=110.9792373 A14=113.28015007 A15=108.90089844 A16=114.81783364 A17=111.06099161 A18=110.54636943 A19=110.97392326 A20=108.98455316 A21=107.16478868 D1=167.20198313 D2=177.69045784 D3=0.54199964 D4=0.17107888 D5=-1.16653961 D6=-178.89073078 D7=179.82952363 D8=-179.79627054 D9=-179.50715591 D10=178.86736966 D11=8.42051996 D12=-60.7940414 D13=60.66156977 D14=-179.00860618 D15=-75.26523535 D16=59.49565489 D17=179.6547677 D18=-60.58574809 D19=48.85030631 D20=162.68837939 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H13N (S)-ethylmet hylphenylamine\\0,1\C,-0.0932825699,-0.0500031075,0.0345718694\N,0.097 6226084,0.2955810927,1.4400572818\C,1.348087698,0.1643128302,2.0448481 99\C,1.6087613491,0.7400897096,3.3096446814\C,2.8411842502,0.570344476 8,3.9373300227\C,3.8633790063,-0.1629357636,3.3361813357\C,3.624116439 6,-0.7241858651,2.0809630252\C,2.3985760926,-0.5651981829,1.4401557795 \H,2.2650517557,-1.0145009056,0.4632072293\H,4.4040832196,-1.294794588 4,1.5822409092\H,4.8231485842,-0.2884931642,3.8284393852\H,2.998829472 4,1.0271555588,4.9115826266\H,0.847652519,1.3250220082,3.811765625\C,- 0.8825809842,1.1865486912,2.0364923182\H,-1.1334653509,0.8684863855,3. 0558271559\H,-0.5465106051,2.2350316083,2.0834050936\H,-1.8002500522,1 .1502283801,1.4446430357\C,0.4679716531,0.9738750487,-0.9629533186\H,1 .545643618,1.1077041053,-0.8248710535\H,0.2925665172,0.6430923655,-1.9 936983813\H,-0.012716365,1.9504263338,-0.8349887754\H,0.3426565078,-1. 0370746105,-0.1519618649\H,-1.1706203649,-0.1683539395,-0.1258518805\\ Version=ES64L-G16RevC.01\State=1-A\HF=-405.5304889\RMSD=4.223e-09\RMSF =8.783e-06\Dipole=-0.5842518,0.190334,-0.3965745\Quadrupole=1.6572945, -2.4240078,0.7667133,-2.0219384,0.8818468,2.2842745\PG=C01 [X(C9H13N1) ]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 50 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 50 minutes 10.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:52:38 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" --------------------------------- C9H13N (S)-ethylmethylphenylamine --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0932825699,-0.0500031075,0.0345718694 N,0,0.0976226084,0.2955810927,1.4400572818 C,0,1.348087698,0.1643128302,2.044848199 C,0,1.6087613491,0.7400897096,3.3096446814 C,0,2.8411842502,0.5703444768,3.9373300227 C,0,3.8633790063,-0.1629357636,3.3361813357 C,0,3.6241164396,-0.7241858651,2.0809630252 C,0,2.3985760926,-0.5651981829,1.4401557795 H,0,2.2650517557,-1.0145009056,0.4632072293 H,0,4.4040832196,-1.2947945884,1.5822409092 H,0,4.8231485842,-0.2884931642,3.8284393852 H,0,2.9988294724,1.0271555588,4.9115826266 H,0,0.847652519,1.3250220082,3.811765625 C,0,-0.8825809842,1.1865486912,2.0364923182 H,0,-1.1334653509,0.8684863855,3.0558271559 H,0,-0.5465106051,2.2350316083,2.0834050936 H,0,-1.8002500522,1.1502283801,1.4446430357 C,0,0.4679716531,0.9738750487,-0.9629533186 H,0,1.545643618,1.1077041053,-0.8248710535 H,0,0.2925665172,0.6430923655,-1.9936983813 H,0,-0.012716365,1.9504263338,-0.8349887754 H,0,0.3426565078,-1.0370746105,-0.1519618649 H,0,-1.1706203649,-0.1683539395,-0.1258518805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5357 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3952 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.4527 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4139 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4147 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3921 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0969 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.102 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0966 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 114.8178 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.9846 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.1648 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 110.1715 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 109.6504 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 105.6132 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8136 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.8862 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.9776 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9756 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.9206 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.0936 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0911 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3293 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.5796 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2167 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.7234 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0591 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.2676 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.8861 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.845 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.2658 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.033 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 118.7006 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0548 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5104 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.4348 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 110.9792 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 113.2802 calculate D2E/DX2 analytically ! ! A30 A(2,14,17) 108.9009 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 107.8227 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.557 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.109 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 111.061 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 110.5464 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 110.9739 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 108.2338 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 107.9463 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 107.9607 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -75.2652 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,14) 83.942 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 48.8503 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,14) -151.9424 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 162.6884 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -38.1043 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 59.4957 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,20) 179.6548 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,21) -60.5857 calculate D2E/DX2 analytically ! ! D10 D(22,1,18,19) -63.9893 calculate D2E/DX2 analytically ! ! D11 D(22,1,18,20) 56.1698 calculate D2E/DX2 analytically ! ! D12 D(22,1,18,21) 175.9293 calculate D2E/DX2 analytically ! ! D13 D(23,1,18,19) -179.815 calculate D2E/DX2 analytically ! ! D14 D(23,1,18,20) -59.6559 calculate D2E/DX2 analytically ! ! D15 D(23,1,18,21) 60.1036 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 167.202 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -13.9969 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 8.4205 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -172.7784 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 139.602 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -98.9424 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,17) 21.3874 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -60.794 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 60.6616 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,17) -179.0086 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 177.6905 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -2.2756 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) -1.1665 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,13) 178.8674 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,7) -177.7214 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) 2.2639 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,7) 1.124 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,9) -178.8907 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.542 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -179.7756 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,6) -179.4913 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,12) 0.1911 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 0.1711 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 179.7535 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,7) -179.5072 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,11) 0.0753 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,8) -0.2137 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,10) 179.4973 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,8) -179.7963 calculate D2E/DX2 analytically ! ! D45 D(11,6,7,10) -0.0853 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,3) -0.4558 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 179.5587 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,3) 179.8295 calculate D2E/DX2 analytically ! ! D49 D(10,7,8,9) -0.156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093283 -0.050003 0.034572 2 7 0 0.097623 0.295581 1.440057 3 6 0 1.348088 0.164313 2.044848 4 6 0 1.608761 0.740090 3.309645 5 6 0 2.841184 0.570344 3.937330 6 6 0 3.863379 -0.162936 3.336181 7 6 0 3.624116 -0.724186 2.080963 8 6 0 2.398576 -0.565198 1.440156 9 1 0 2.265052 -1.014501 0.463207 10 1 0 4.404083 -1.294795 1.582241 11 1 0 4.823149 -0.288493 3.828439 12 1 0 2.998829 1.027156 4.911583 13 1 0 0.847653 1.325022 3.811766 14 6 0 -0.882581 1.186549 2.036492 15 1 0 -1.133465 0.868486 3.055827 16 1 0 -0.546511 2.235032 2.083405 17 1 0 -1.800250 1.150228 1.444643 18 6 0 0.467972 0.973875 -0.962953 19 1 0 1.545644 1.107704 -0.824871 20 1 0 0.292567 0.643092 -1.993698 21 1 0 -0.012716 1.950426 -0.834989 22 1 0 0.342657 -1.037075 -0.151962 23 1 0 -1.170620 -0.168354 -0.125852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459884 0.000000 3 C 2.482879 1.395230 0.000000 4 C 3.774560 2.444685 1.413924 0.000000 5 C 4.922139 3.720080 2.444522 1.393438 0.000000 6 C 5.154469 4.241043 2.846282 2.428880 1.394260 7 C 4.296661 3.726506 2.443571 2.777664 2.394763 8 C 2.906966 2.456690 1.414696 2.413001 2.778712 9 H 2.583742 2.714461 2.175319 3.407567 3.861760 10 H 4.916410 4.592942 3.417910 3.865036 3.386420 11 H 6.214628 5.326923 3.932210 3.414589 2.162786 12 H 5.874237 4.582978 3.418715 2.140304 1.087519 13 H 4.128347 2.692080 2.172482 1.083309 2.135292 14 C 2.481882 1.452707 2.453756 2.833201 4.226029 15 H 3.324693 2.110571 2.770568 2.756940 4.082129 16 H 3.102341 2.142492 2.806932 2.895464 4.205318 17 H 2.518451 2.081433 3.353253 3.907404 5.300252 18 C 1.535705 2.524223 3.236799 4.428448 5.459648 19 H 2.182890 2.808239 3.027260 4.151306 4.964448 20 H 2.177875 3.456797 4.201573 5.465091 6.455838 21 H 2.182738 2.815408 3.651774 4.612168 5.729258 22 H 1.095056 2.090583 2.698184 4.091950 5.054577 23 H 1.095627 2.067788 3.341631 4.511415 5.757578 6 7 8 9 10 6 C 0.000000 7 C 1.395644 0.000000 8 C 2.429481 1.392070 0.000000 9 H 3.396144 2.132715 1.083573 0.000000 10 H 2.156333 1.087505 2.138822 2.430279 0.000000 11 H 1.085928 2.163603 3.414530 4.289025 2.496731 12 H 2.155378 3.386826 3.866096 4.949226 4.295429 13 H 3.396293 3.860529 3.406293 4.323798 4.947971 14 C 5.102395 4.895223 3.766992 4.150595 5.857664 15 H 5.109881 5.110925 4.140189 4.670893 6.125005 16 H 5.173666 5.113815 4.114437 4.592318 6.100756 17 H 6.113838 5.774260 4.535730 4.709135 6.670144 18 C 5.594970 4.702136 3.445419 3.035963 5.207480 19 H 4.929582 4.014940 2.942183 2.584656 4.442619 20 H 6.465911 5.437972 4.205544 3.560154 5.783366 21 H 6.073638 5.374279 4.161608 3.957819 5.990207 22 H 5.032569 3.981436 2.642785 2.018550 4.423694 23 H 6.109571 5.307399 3.917784 3.587032 5.938331 11 12 13 14 15 11 H 0.000000 12 H 2.496452 0.000000 13 H 4.290487 2.434314 0.000000 14 C 6.159722 4.832897 2.482837 0.000000 15 H 6.116926 4.532644 2.169031 1.096882 0.000000 16 H 6.184380 4.693292 2.399800 1.102026 1.776954 17 H 7.184832 5.921654 3.556010 1.092576 1.766322 18 C 6.596862 6.396738 4.802645 3.296346 4.327390 19 H 5.860435 5.918204 4.693913 3.753650 4.721723 20 H 7.435813 7.426592 5.871674 4.233055 5.251864 21 H 7.081378 6.553237 4.766937 3.096058 4.191076 22 H 6.039766 6.079127 4.641730 3.351871 4.012482 23 H 7.181652 6.647503 4.669950 2.567968 3.346565 16 17 18 19 20 16 H 0.000000 17 H 1.776704 0.000000 18 C 3.449636 3.312469 0.000000 19 H 3.755802 4.043205 1.094693 0.000000 20 H 4.456579 4.057001 1.096640 1.775450 0.000000 21 H 2.980429 3.005381 1.095942 1.771657 1.773394 22 H 4.061301 3.453330 2.171941 2.549522 2.493484 23 H 3.323641 2.145122 2.165735 3.081403 2.507631 21 22 23 21 H 0.000000 22 H 3.085122 0.000000 23 H 2.516515 1.745097 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192162 -0.590730 -0.487095 2 7 0 1.203538 0.479978 -0.400664 3 6 0 -0.146012 0.191761 -0.194963 4 6 0 -1.062391 1.209927 0.155418 5 6 0 -2.418806 0.933526 0.314822 6 6 0 -2.917995 -0.357266 0.145628 7 6 0 -2.021672 -1.374399 -0.185835 8 6 0 -0.663712 -1.115677 -0.349749 9 1 0 -0.007755 -1.941043 -0.599992 10 1 0 -2.378707 -2.393272 -0.316566 11 1 0 -3.975509 -0.567385 0.275065 12 1 0 -3.090097 1.746618 0.581179 13 1 0 -0.719571 2.226578 0.305262 14 6 0 1.698079 1.805808 -0.072091 15 1 0 1.188181 2.573658 -0.666700 16 1 0 1.574314 2.065569 0.991707 17 1 0 2.762744 1.855997 -0.312284 18 6 0 2.561503 -1.237016 0.856144 19 1 0 1.680652 -1.672676 1.338489 20 1 0 3.301459 -2.033033 0.709718 21 1 0 2.991270 -0.498096 1.541991 22 1 0 1.831944 -1.352607 -1.186333 23 1 0 3.089381 -0.165752 -0.950552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072253 0.9391772 0.7382271 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1540601287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417776/Gau-29230.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530488902 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 176 NOA= 37 NOB= 37 NVA= 139 NVB= 139 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. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.14D-15 1.39D-09 XBig12= 1.53D+02 8.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.14D-15 1.39D-09 XBig12= 2.52D+01 1.01D+00. 69 vectors produced by pass 2 Test12= 7.14D-15 1.39D-09 XBig12= 2.08D-01 6.09D-02. 69 vectors produced by pass 3 Test12= 7.14D-15 1.39D-09 XBig12= 4.26D-04 2.59D-03. 69 vectors produced by pass 4 Test12= 7.14D-15 1.39D-09 XBig12= 3.36D-07 5.85D-05. 36 vectors produced by pass 5 Test12= 7.14D-15 1.39D-09 XBig12= 2.07D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 7.14D-15 1.39D-09 XBig12= 1.39D-13 4.70D-08. 1 vectors produced by pass 7 Test12= 7.14D-15 1.39D-09 XBig12= 1.01D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 385 with 72 vectors. Isotropic polarizability for W= 0.000000 99.64 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34455 -10.21899 -10.21870 -10.21312 -10.17769 Alpha occ. eigenvalues -- -10.17689 -10.17662 -10.17221 -10.17123 -10.16680 Alpha occ. eigenvalues -- -0.93923 -0.82969 -0.76001 -0.73568 -0.72481 Alpha occ. eigenvalues -- -0.67609 -0.62810 -0.58834 -0.56197 -0.52125 Alpha occ. eigenvalues -- -0.47622 -0.46850 -0.44894 -0.44612 -0.42067 Alpha occ. eigenvalues -- -0.41277 -0.40496 -0.39589 -0.38342 -0.37150 Alpha occ. eigenvalues -- -0.35575 -0.34732 -0.34354 -0.32336 -0.27567 Alpha occ. eigenvalues -- -0.23602 -0.18260 Alpha virt. eigenvalues -- 0.01296 0.02764 0.08235 0.10754 0.11963 Alpha virt. eigenvalues -- 0.12515 0.14290 0.15540 0.16122 0.16667 Alpha virt. eigenvalues -- 0.17106 0.18043 0.18537 0.18960 0.19246 Alpha virt. eigenvalues -- 0.20915 0.23419 0.24858 0.25940 0.28680 Alpha virt. eigenvalues -- 0.31909 0.33859 0.35841 0.37797 0.47200 Alpha virt. eigenvalues -- 0.49165 0.51094 0.52473 0.53593 0.54460 Alpha virt. eigenvalues -- 0.56416 0.57481 0.59126 0.59631 0.60309 Alpha virt. eigenvalues -- 0.60986 0.62108 0.62504 0.63327 0.63520 Alpha virt. eigenvalues -- 0.64755 0.67263 0.69616 0.71445 0.75161 Alpha virt. eigenvalues -- 0.77522 0.77550 0.81824 0.84011 0.84968 Alpha virt. eigenvalues -- 0.85503 0.85704 0.86252 0.88499 0.89103 Alpha virt. eigenvalues -- 0.90519 0.92134 0.93516 0.94601 0.96425 Alpha virt. eigenvalues -- 0.96847 0.97928 0.98689 1.00499 1.04350 Alpha virt. eigenvalues -- 1.05451 1.08544 1.10756 1.13194 1.19227 Alpha virt. eigenvalues -- 1.20373 1.22551 1.26585 1.31197 1.35420 Alpha virt. eigenvalues -- 1.36914 1.43991 1.45216 1.46377 1.50252 Alpha virt. eigenvalues -- 1.50553 1.53029 1.53982 1.59113 1.60614 Alpha virt. eigenvalues -- 1.71958 1.78546 1.81201 1.84165 1.86080 Alpha virt. eigenvalues -- 1.88525 1.88740 1.93630 1.95215 1.96705 Alpha virt. eigenvalues -- 1.98724 2.00359 2.02541 2.05351 2.07826 Alpha virt. eigenvalues -- 2.13823 2.15536 2.15760 2.16446 2.18797 Alpha virt. eigenvalues -- 2.21271 2.24241 2.28047 2.30208 2.30881 Alpha virt. eigenvalues -- 2.32807 2.33727 2.35780 2.42196 2.51336 Alpha virt. eigenvalues -- 2.54720 2.58363 2.60510 2.61405 2.65044 Alpha virt. eigenvalues -- 2.67697 2.70466 2.75534 2.77760 2.81451 Alpha virt. eigenvalues -- 2.90804 2.93739 3.19365 3.42630 4.05276 Alpha virt. eigenvalues -- 4.10267 4.13204 4.16707 4.21861 4.33197 Alpha virt. eigenvalues -- 4.34867 4.40163 4.47837 4.72785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.877016 0.339161 -0.037439 0.005776 -0.000095 -0.000005 2 N 0.339161 6.925356 0.311593 -0.071091 0.005074 0.000392 3 C -0.037439 0.311593 4.503400 0.520888 -0.007666 -0.035533 4 C 0.005776 -0.071091 0.520888 5.036115 0.536298 -0.040743 5 C -0.000095 0.005074 -0.007666 0.536298 4.843870 0.552775 6 C -0.000005 0.000392 -0.035533 -0.040743 0.552775 4.871206 7 C 0.000274 0.004830 -0.008611 -0.043624 -0.024175 0.549860 8 C -0.007028 -0.072016 0.516350 -0.062981 -0.043322 -0.041246 9 H 0.004646 -0.010833 -0.042848 0.005785 0.000409 0.004918 10 H 0.000002 -0.000110 0.003656 0.000896 0.004873 -0.043471 11 H -0.000000 0.000005 0.000727 0.004822 -0.043707 0.358498 12 H 0.000002 -0.000106 0.003722 -0.041054 0.355304 -0.043662 13 H -0.000024 -0.012871 -0.041972 0.350287 -0.043977 0.004935 14 C -0.058801 0.322221 -0.041100 -0.012291 0.000019 0.000004 15 H 0.003053 -0.042135 -0.005048 0.003886 0.000267 -0.000011 16 H 0.002023 -0.047740 -0.002915 0.004993 -0.000026 -0.000010 17 H -0.004463 -0.034843 0.003385 0.000525 -0.000006 0.000000 18 C 0.359284 -0.065675 -0.002617 -0.000010 0.000004 -0.000001 19 H -0.032855 -0.005037 0.004538 -0.000025 -0.000019 0.000000 20 H -0.024214 0.004595 0.000031 0.000000 -0.000000 0.000000 21 H -0.031801 -0.003039 -0.000231 -0.000017 -0.000000 -0.000000 22 H 0.375113 -0.036979 -0.010673 -0.000321 0.000005 -0.000012 23 H 0.378218 -0.039421 0.004547 -0.000166 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000274 -0.007028 0.004646 0.000002 -0.000000 0.000002 2 N 0.004830 -0.072016 -0.010833 -0.000110 0.000005 -0.000106 3 C -0.008611 0.516350 -0.042848 0.003656 0.000727 0.003722 4 C -0.043624 -0.062981 0.005785 0.000896 0.004822 -0.041054 5 C -0.024175 -0.043322 0.000409 0.004873 -0.043707 0.355304 6 C 0.549860 -0.041246 0.004918 -0.043471 0.358498 -0.043662 7 C 4.845053 0.540246 -0.042592 0.354962 -0.043851 0.004910 8 C 0.540246 5.028879 0.348280 -0.040860 0.004873 0.000861 9 H -0.042592 0.348280 0.617149 -0.006679 -0.000185 0.000016 10 H 0.354962 -0.040860 -0.006679 0.611590 -0.005576 -0.000214 11 H -0.043851 0.004873 -0.000185 -0.005576 0.613167 -0.005611 12 H 0.004910 0.000861 0.000016 -0.000214 -0.005611 0.611644 13 H 0.000397 0.005768 -0.000176 0.000016 -0.000184 -0.006629 14 C -0.000083 0.006079 -0.000092 0.000002 -0.000000 -0.000003 15 H -0.000001 -0.000116 0.000001 0.000000 0.000000 -0.000002 16 H -0.000008 0.000040 0.000002 0.000000 0.000000 -0.000001 17 H 0.000003 -0.000148 -0.000006 -0.000000 -0.000000 -0.000000 18 C -0.000038 -0.001576 -0.000824 -0.000002 0.000000 -0.000000 19 H -0.000112 0.003812 0.001211 -0.000004 -0.000000 -0.000000 20 H 0.000000 -0.000154 0.000076 -0.000000 -0.000000 0.000000 21 H 0.000005 0.000063 -0.000039 0.000000 -0.000000 0.000000 22 H 0.000414 0.005860 0.002065 0.000003 -0.000000 0.000000 23 H -0.000011 0.000184 -0.000006 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000024 -0.058801 0.003053 0.002023 -0.004463 0.359284 2 N -0.012871 0.322221 -0.042135 -0.047740 -0.034843 -0.065675 3 C -0.041972 -0.041100 -0.005048 -0.002915 0.003385 -0.002617 4 C 0.350287 -0.012291 0.003886 0.004993 0.000525 -0.000010 5 C -0.043977 0.000019 0.000267 -0.000026 -0.000006 0.000004 6 C 0.004935 0.000004 -0.000011 -0.000010 0.000000 -0.000001 7 C 0.000397 -0.000083 -0.000001 -0.000008 0.000003 -0.000038 8 C 0.005768 0.006079 -0.000116 0.000040 -0.000148 -0.001576 9 H -0.000176 -0.000092 0.000001 0.000002 -0.000006 -0.000824 10 H 0.000016 0.000002 0.000000 0.000000 -0.000000 -0.000002 11 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.006629 -0.000003 -0.000002 -0.000001 -0.000000 -0.000000 13 H 0.615201 0.008585 0.000005 0.000825 0.000044 -0.000006 14 C 0.008585 4.973306 0.375715 0.363742 0.374304 -0.000112 15 H 0.000005 0.375715 0.580024 -0.052798 -0.025141 -0.000301 16 H 0.000825 0.363742 -0.052798 0.616088 -0.034219 0.002118 17 H 0.000044 0.374304 -0.025141 -0.034219 0.561404 -0.001069 18 C -0.000006 -0.000112 -0.000301 0.002118 -0.001069 5.149355 19 H 0.000002 -0.000373 -0.000010 0.000185 0.000030 0.379621 20 H 0.000000 -0.000137 0.000007 -0.000079 -0.000014 0.355588 21 H -0.000005 0.003192 -0.000014 -0.000164 0.000451 0.376803 22 H -0.000006 0.005700 -0.000030 -0.000386 0.000367 -0.055337 23 H -0.000003 -0.008399 0.000684 -0.000589 0.007063 -0.050539 19 20 21 22 23 1 C -0.032855 -0.024214 -0.031801 0.375113 0.378218 2 N -0.005037 0.004595 -0.003039 -0.036979 -0.039421 3 C 0.004538 0.000031 -0.000231 -0.010673 0.004547 4 C -0.000025 0.000000 -0.000017 -0.000321 -0.000166 5 C -0.000019 -0.000000 -0.000000 0.000005 0.000002 6 C 0.000000 0.000000 -0.000000 -0.000012 0.000000 7 C -0.000112 0.000000 0.000005 0.000414 -0.000011 8 C 0.003812 -0.000154 0.000063 0.005860 0.000184 9 H 0.001211 0.000076 -0.000039 0.002065 -0.000006 10 H -0.000004 -0.000000 0.000000 0.000003 -0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 13 H 0.000002 0.000000 -0.000005 -0.000006 -0.000003 14 C -0.000373 -0.000137 0.003192 0.005700 -0.008399 15 H -0.000010 0.000007 -0.000014 -0.000030 0.000684 16 H 0.000185 -0.000079 -0.000164 -0.000386 -0.000589 17 H 0.000030 -0.000014 0.000451 0.000367 0.007063 18 C 0.379621 0.355588 0.376803 -0.055337 -0.050539 19 H 0.544371 -0.028692 -0.029948 -0.005459 0.004768 20 H -0.028692 0.579613 -0.029289 0.000210 -0.000223 21 H -0.029948 -0.029289 0.565531 0.004843 -0.004621 22 H -0.005459 0.000210 0.004843 0.591154 -0.030752 23 H 0.004768 -0.000223 -0.004621 -0.030752 0.596996 Mulliken charges: 1 1 C -0.147843 2 N -0.471330 3 C 0.363817 4 C -0.197947 5 C -0.135906 6 C -0.137895 7 C -0.137848 8 C -0.191847 9 H 0.119722 10 H 0.120917 11 H 0.117023 12 H 0.120824 13 H 0.119789 14 C -0.311477 15 H 0.161964 16 H 0.148922 17 H 0.152334 18 C -0.444664 19 H 0.163998 20 H 0.142681 21 H 0.148282 22 H 0.154219 23 H 0.142267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148643 2 N -0.471330 3 C 0.363817 4 C -0.078158 5 C -0.015082 6 C -0.020872 7 C -0.016930 8 C -0.072126 14 C 0.151743 18 C 0.010296 APT charges: 1 1 C 0.449287 2 N -0.870019 3 C 0.569618 4 C -0.204262 5 C 0.120019 6 C -0.189424 7 C 0.125135 8 C -0.196992 9 H 0.023688 10 H 0.004655 11 H 0.010559 12 H 0.003821 13 H 0.027258 14 C 0.377571 15 H -0.028737 16 H -0.069422 17 H -0.009652 18 C 0.005331 19 H 0.001751 20 H -0.035969 21 H -0.020147 22 H -0.038891 23 H -0.055177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355219 2 N -0.870019 3 C 0.569618 4 C -0.177004 5 C 0.123840 6 C -0.178866 7 C 0.129790 8 C -0.173304 14 C 0.269759 18 C -0.049033 Electronic spatial extent (au): = 1633.1821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8376 Y= 0.2557 Z= 0.1146 Tot= 1.8589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2533 YY= -56.3248 ZZ= -64.5329 XY= 0.6006 XZ= -1.1725 YZ= 1.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7837 YY= 2.7122 ZZ= -5.4959 XY= 0.6006 XZ= -1.1725 YZ= 1.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0809 YYY= 2.8665 ZZZ= 0.0191 XYY= 1.0829 XXY= 1.3683 XXZ= 0.9679 XZZ= 6.8465 YZZ= 0.5697 YYZ= -1.5142 XYZ= -1.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1429.6691 YYYY= -558.2681 ZZZZ= -157.6623 XXXY= 8.2110 XXXZ= -21.5038 YYYX= 5.6975 YYYZ= 5.0793 ZZZX= 0.1604 ZZZY= 0.5586 XXYY= -328.0681 XXZZ= -289.9759 YYZZ= -125.3727 XXYZ= 6.2078 YYXZ= -3.7179 ZZXY= -0.1547 N-N= 5.151540601287D+02 E-N=-1.969019641616D+03 KE= 4.015072711194D+02 Exact polarizability: 138.013 3.716 105.093 -6.803 7.379 55.810 Approx polarizability: 200.297 7.822 167.978 -16.164 15.776 82.935 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1395 -3.6685 -0.0006 0.0009 0.0010 4.3162 Low frequencies --- 42.3638 92.0881 109.3078 Diagonal vibrational polarizability: 16.5911157 4.9584140 14.3816868 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 -- 42.3330 92.0868 109.3066 Red. masses -- 3.1677 2.7656 2.9286 Frc consts -- 0.0033 0.0138 0.0206 IR Inten -- 0.6319 0.0900 3.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.01 -0.05 -0.00 -0.02 -0.02 -0.05 2 7 -0.01 0.00 0.12 -0.02 -0.07 0.02 -0.01 0.01 -0.16 3 6 -0.01 0.00 0.06 -0.03 -0.05 0.03 -0.01 0.00 -0.12 4 6 -0.05 0.04 -0.11 0.01 -0.03 0.07 -0.00 0.01 -0.13 5 6 -0.05 0.04 -0.17 -0.01 0.02 0.02 0.01 0.00 -0.01 6 6 -0.03 0.02 -0.06 -0.06 0.06 -0.07 0.02 -0.02 0.11 7 6 0.00 -0.01 0.11 -0.10 0.03 -0.09 0.01 -0.02 0.07 8 6 0.01 -0.02 0.17 -0.08 -0.02 -0.03 -0.01 -0.00 -0.05 9 1 0.04 -0.04 0.32 -0.11 -0.04 -0.04 -0.02 -0.01 -0.07 10 1 0.02 -0.03 0.21 -0.14 0.06 -0.15 0.01 -0.03 0.15 11 1 -0.04 0.02 -0.10 -0.08 0.10 -0.12 0.04 -0.03 0.22 12 1 -0.08 0.07 -0.31 0.02 0.04 0.05 0.02 0.01 -0.01 13 1 -0.06 0.06 -0.22 0.05 -0.06 0.14 -0.01 0.03 -0.22 14 6 -0.01 0.00 0.13 -0.00 -0.08 0.01 0.04 -0.10 0.24 15 1 0.12 0.01 0.02 -0.03 -0.07 0.05 0.18 0.09 0.37 16 1 -0.17 0.05 0.10 0.06 -0.09 0.02 -0.08 -0.37 0.29 17 1 0.03 -0.05 0.30 -0.01 -0.08 -0.04 0.08 -0.12 0.39 18 6 0.14 -0.08 -0.16 0.25 0.17 0.03 -0.04 0.13 0.02 19 1 0.20 -0.12 -0.09 0.35 0.20 0.24 -0.05 0.19 0.06 20 1 0.13 -0.07 -0.31 0.27 0.18 0.03 -0.04 0.10 0.13 21 1 0.23 -0.14 -0.16 0.34 0.30 -0.15 -0.04 0.20 -0.05 22 1 -0.09 0.08 -0.09 -0.10 -0.16 0.18 -0.03 -0.07 0.02 23 1 -0.07 0.06 -0.14 -0.10 -0.09 -0.23 -0.01 -0.07 -0.09 4 5 6 A A A Frequencies -- 186.8982 222.3341 246.9866 Red. masses -- 1.6058 1.0693 2.0664 Frc consts -- 0.0330 0.0311 0.0743 IR Inten -- 0.7885 0.0444 0.0723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.04 -0.03 -0.01 -0.00 -0.00 -0.01 0.07 2 7 -0.01 0.03 -0.07 0.00 0.01 0.02 0.01 0.00 0.09 3 6 0.01 0.01 0.05 0.00 0.02 0.00 -0.03 0.05 -0.06 4 6 -0.01 -0.01 0.07 -0.01 0.00 0.00 -0.07 0.04 -0.12 5 6 -0.02 -0.01 -0.04 -0.00 -0.02 0.01 -0.05 -0.01 -0.02 6 6 -0.01 -0.01 -0.10 0.01 -0.02 -0.00 -0.01 -0.04 0.11 7 6 0.03 -0.01 0.02 0.02 -0.01 -0.02 -0.00 0.00 -0.00 8 6 0.03 -0.00 0.11 0.02 0.01 -0.01 -0.03 0.06 -0.12 9 1 0.05 -0.01 0.17 0.02 0.02 -0.01 -0.02 0.08 -0.16 10 1 0.05 -0.02 0.03 0.03 -0.01 -0.03 0.03 -0.01 0.02 11 1 -0.02 -0.01 -0.20 0.01 -0.04 0.00 0.02 -0.09 0.25 12 1 -0.04 -0.02 -0.07 -0.01 -0.03 0.02 -0.06 -0.02 -0.01 13 1 -0.02 -0.01 0.13 -0.02 0.01 -0.00 -0.10 0.06 -0.13 14 6 0.07 -0.02 0.02 0.02 0.02 -0.01 0.05 0.01 -0.00 15 1 -0.22 0.07 0.40 0.10 0.00 -0.10 -0.26 0.01 0.27 16 1 0.53 -0.25 0.13 -0.09 0.08 -0.04 0.50 -0.07 0.07 17 1 -0.04 0.08 -0.46 0.04 -0.04 0.10 -0.06 0.10 -0.48 18 6 -0.06 0.03 -0.02 -0.02 0.01 0.00 0.09 -0.07 0.03 19 1 -0.09 0.13 0.02 -0.12 0.49 0.26 0.13 -0.07 0.09 20 1 -0.12 -0.03 0.01 -0.43 -0.37 -0.05 0.05 -0.09 -0.10 21 1 0.01 0.04 -0.06 0.49 -0.10 -0.20 0.20 -0.13 0.02 22 1 -0.06 -0.01 -0.02 -0.10 -0.01 0.03 -0.02 -0.00 0.07 23 1 -0.03 -0.04 -0.05 -0.03 -0.07 -0.06 -0.02 -0.01 0.05 7 8 9 A A A Frequencies -- 290.1030 392.6454 412.1535 Red. masses -- 2.1321 3.5135 3.0243 Frc consts -- 0.1057 0.3191 0.3027 IR Inten -- 0.9040 8.8681 0.3293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.02 -0.04 0.04 -0.11 0.19 0.12 -0.00 2 7 -0.01 0.02 0.04 0.01 -0.02 0.28 0.06 0.03 -0.03 3 6 -0.02 0.09 0.03 0.03 -0.11 0.06 0.01 -0.03 0.01 4 6 -0.07 0.05 0.02 0.07 -0.06 -0.06 -0.06 -0.08 0.03 5 6 -0.06 -0.05 0.02 0.07 0.02 -0.06 -0.09 -0.04 -0.02 6 6 0.00 -0.08 -0.01 0.04 0.02 0.08 -0.16 -0.02 0.02 7 6 0.06 -0.02 -0.04 -0.04 -0.02 -0.02 -0.13 -0.01 0.05 8 6 0.03 0.08 0.01 -0.02 -0.10 -0.08 -0.10 -0.01 0.00 9 1 0.07 0.11 0.01 -0.08 -0.12 -0.14 -0.14 -0.03 -0.06 10 1 0.13 -0.04 -0.08 -0.11 0.01 -0.04 -0.11 -0.01 0.05 11 1 0.01 -0.13 -0.02 0.04 0.06 0.16 -0.17 -0.00 -0.00 12 1 -0.12 -0.10 0.04 0.11 0.07 -0.14 -0.05 0.01 -0.06 13 1 -0.11 0.08 -0.00 0.13 -0.08 -0.12 -0.07 -0.07 0.01 14 6 0.18 -0.03 -0.04 0.06 0.02 0.02 0.21 0.00 -0.03 15 1 0.44 0.00 -0.23 -0.03 -0.05 0.00 0.40 0.08 -0.10 16 1 0.03 0.12 -0.10 0.27 0.18 0.00 0.17 0.06 -0.05 17 1 0.24 -0.27 0.17 0.01 -0.04 -0.19 0.24 -0.19 0.08 18 6 -0.02 0.03 -0.00 -0.14 0.16 -0.08 0.01 0.02 -0.01 19 1 0.08 -0.18 -0.02 -0.23 0.25 -0.16 -0.11 0.13 -0.13 20 1 0.20 0.22 0.05 -0.10 0.14 0.21 -0.11 -0.10 0.02 21 1 -0.24 0.17 -0.01 -0.29 0.30 -0.14 0.05 -0.09 0.09 22 1 -0.24 -0.09 0.07 -0.16 0.09 -0.11 0.38 0.14 -0.13 23 1 -0.13 -0.18 -0.15 -0.07 0.04 -0.17 0.22 0.27 0.19 10 11 12 A A A Frequencies -- 424.6163 491.2805 532.6472 Red. masses -- 3.1557 2.9650 2.8358 Frc consts -- 0.3352 0.4216 0.4740 IR Inten -- 0.1751 4.5100 4.6297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 0.17 -0.05 -0.10 -0.07 0.04 0.06 2 7 -0.01 -0.01 -0.00 0.02 -0.15 0.03 -0.05 0.07 -0.14 3 6 -0.01 0.02 0.01 -0.00 0.06 0.14 0.02 -0.07 0.23 4 6 0.03 -0.02 0.22 -0.07 0.11 0.01 0.03 -0.02 0.03 5 6 -0.04 0.04 -0.21 -0.07 0.02 -0.03 0.01 0.03 -0.12 6 6 0.02 -0.01 -0.00 0.02 -0.03 0.07 0.05 -0.02 0.16 7 6 0.06 -0.04 0.20 0.05 0.04 -0.06 -0.02 0.00 -0.12 8 6 -0.02 0.06 -0.21 0.03 0.11 0.03 0.00 -0.05 0.02 9 1 -0.04 0.11 -0.43 0.08 0.21 -0.13 -0.06 0.01 -0.33 10 1 0.10 -0.08 0.42 0.09 0.05 -0.23 -0.11 0.07 -0.45 11 1 0.02 -0.01 -0.02 0.03 -0.10 0.06 0.04 0.01 0.13 12 1 -0.09 0.07 -0.44 -0.16 -0.01 -0.15 -0.04 0.10 -0.46 13 1 0.05 -0.05 0.42 -0.17 0.17 -0.12 0.01 0.04 -0.35 14 6 -0.02 -0.01 -0.01 -0.09 -0.16 -0.02 0.02 0.03 -0.01 15 1 -0.00 -0.03 -0.05 -0.19 -0.22 -0.01 0.11 0.13 0.03 16 1 -0.09 0.01 -0.02 -0.13 -0.16 -0.02 0.01 -0.05 0.01 17 1 -0.01 -0.02 0.07 -0.10 -0.01 -0.02 0.03 -0.04 0.02 18 6 0.01 -0.00 0.00 -0.02 0.04 -0.02 0.02 -0.02 0.02 19 1 0.02 -0.01 0.02 -0.16 0.23 -0.12 0.10 -0.13 0.07 20 1 0.02 0.00 0.00 -0.07 -0.06 0.26 0.02 0.02 -0.19 21 1 0.01 0.01 -0.01 -0.09 0.12 -0.07 0.10 -0.11 0.06 22 1 -0.02 -0.04 0.01 0.36 -0.05 -0.21 -0.07 0.00 0.09 23 1 -0.02 -0.04 -0.02 0.14 0.17 0.06 -0.06 -0.02 0.03 13 14 15 A A A Frequencies -- 553.0185 633.8250 704.5503 Red. masses -- 2.9763 6.3342 1.9787 Frc consts -- 0.5363 1.4993 0.5787 IR Inten -- 0.0913 0.0471 15.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.07 0.01 0.02 0.01 0.00 0.01 0.00 2 7 0.18 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.14 0.02 0.03 -0.03 0.13 0.03 -0.02 0.02 -0.11 4 6 0.00 -0.08 -0.01 0.20 0.24 0.01 0.01 -0.01 0.08 5 6 -0.03 -0.08 -0.04 0.29 -0.18 -0.08 -0.03 0.03 -0.15 6 6 -0.14 -0.04 0.05 0.02 -0.12 -0.03 0.01 -0.02 0.11 7 6 -0.05 0.07 -0.00 -0.21 -0.29 -0.02 -0.03 0.03 -0.15 8 6 -0.03 0.08 0.03 -0.27 0.15 0.07 0.01 -0.01 0.07 9 1 -0.14 0.00 -0.01 -0.11 0.27 0.06 0.08 -0.09 0.53 10 1 0.04 0.04 -0.08 -0.07 -0.33 -0.04 0.02 -0.02 0.10 11 1 -0.14 -0.04 0.05 -0.05 0.30 0.07 0.08 -0.10 0.52 12 1 0.04 0.00 -0.10 0.17 -0.28 -0.07 0.01 -0.02 0.09 13 1 -0.13 -0.03 -0.03 0.02 0.29 0.06 0.08 -0.11 0.54 14 6 -0.04 0.16 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.00 15 1 -0.23 0.04 0.05 -0.03 0.00 0.02 0.01 -0.02 -0.03 16 1 -0.16 0.10 0.04 -0.01 0.00 0.01 -0.01 0.01 -0.01 17 1 -0.05 0.42 0.06 -0.02 0.04 -0.00 0.01 -0.03 0.03 18 6 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 19 1 -0.04 0.01 -0.01 -0.01 0.00 -0.03 -0.00 0.00 0.00 20 1 0.06 -0.01 0.23 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 21 1 -0.13 0.11 -0.06 0.01 -0.02 0.02 -0.00 -0.00 0.00 22 1 -0.28 -0.16 0.10 0.01 0.01 0.01 0.00 0.02 -0.01 23 1 0.06 -0.42 -0.28 0.00 0.04 0.01 0.01 0.02 0.02 16 17 18 A A A Frequencies -- 741.5552 763.0180 802.2956 Red. masses -- 4.2452 1.7892 1.1380 Frc consts -- 1.3754 0.6137 0.4316 IR Inten -- 1.7913 49.8046 7.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.09 -0.00 0.01 0.00 -0.05 -0.06 -0.02 2 7 -0.02 -0.04 0.03 -0.00 0.01 -0.04 -0.01 0.00 -0.00 3 6 0.13 0.03 -0.02 0.03 -0.04 0.20 0.00 -0.00 0.01 4 6 0.10 -0.15 -0.04 -0.01 0.01 -0.08 0.01 -0.01 -0.00 5 6 0.11 -0.17 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 6 6 -0.18 -0.04 0.02 -0.02 0.02 -0.12 -0.01 0.00 -0.00 7 6 0.05 0.20 0.04 0.00 0.01 -0.01 -0.01 0.00 -0.00 8 6 0.04 0.19 0.03 -0.01 0.02 -0.08 0.00 0.00 -0.01 9 1 -0.07 0.11 -0.00 0.01 -0.02 0.10 0.03 0.01 0.02 10 1 0.30 0.12 -0.06 0.08 -0.08 0.46 -0.00 -0.00 0.02 11 1 -0.18 -0.03 -0.02 0.10 -0.13 0.66 -0.01 0.01 0.03 12 1 0.30 0.00 -0.07 0.08 -0.09 0.45 0.03 0.01 -0.00 13 1 -0.05 -0.10 -0.04 0.01 -0.02 0.07 0.00 -0.01 -0.02 14 6 -0.05 -0.19 -0.04 -0.00 -0.00 -0.01 0.01 0.04 0.01 15 1 -0.04 -0.18 -0.05 0.00 0.01 0.00 0.01 0.03 0.01 16 1 -0.05 -0.16 -0.04 -0.02 -0.03 -0.00 0.01 0.04 0.01 17 1 -0.05 -0.21 -0.03 0.00 0.00 0.02 0.01 0.05 0.01 18 6 -0.05 0.06 -0.04 -0.00 0.00 -0.00 -0.02 -0.03 0.00 19 1 0.08 -0.10 0.05 -0.00 -0.01 -0.01 0.20 -0.02 0.42 20 1 -0.05 0.13 -0.41 -0.01 -0.00 -0.03 0.14 0.11 0.07 21 1 0.11 -0.08 0.02 0.00 -0.02 0.02 0.05 0.28 -0.38 22 1 -0.01 0.12 0.04 -0.01 -0.01 0.03 0.25 0.15 -0.41 23 1 -0.11 0.18 0.17 -0.01 -0.01 -0.02 0.10 0.15 0.47 19 20 21 A A A Frequencies -- 817.6276 868.7855 906.7019 Red. masses -- 1.2574 1.5237 2.3777 Frc consts -- 0.4953 0.6776 1.1517 IR Inten -- 0.0874 6.6909 2.9841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.14 2 7 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.16 0.04 0.00 3 6 -0.00 -0.00 0.00 -0.02 0.02 -0.10 -0.07 -0.01 0.01 4 6 -0.01 0.02 -0.09 0.02 -0.02 0.11 0.02 -0.06 -0.02 5 6 -0.01 0.01 -0.05 0.00 -0.00 -0.01 0.08 -0.06 -0.03 6 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.09 -0.02 -0.00 0.01 7 6 0.01 -0.01 0.05 0.00 0.01 -0.01 0.04 0.08 0.01 8 6 0.01 -0.02 0.09 0.02 -0.02 0.11 0.01 0.05 0.00 9 1 -0.09 0.11 -0.58 -0.07 0.10 -0.52 0.03 0.06 0.04 10 1 -0.05 0.06 -0.33 0.00 0.00 -0.00 0.12 0.06 -0.01 11 1 0.00 -0.00 0.01 0.10 -0.11 0.60 -0.03 0.02 -0.03 12 1 0.06 -0.07 0.34 0.01 -0.00 0.03 0.17 -0.01 0.00 13 1 0.10 -0.12 0.59 -0.08 0.10 -0.52 0.07 -0.08 0.01 14 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.05 0.00 15 1 0.00 -0.00 -0.01 0.01 0.01 0.01 0.19 0.22 0.04 16 1 -0.01 0.01 -0.00 0.02 0.01 0.00 0.15 0.05 0.02 17 1 0.01 -0.00 0.03 -0.01 -0.01 -0.03 -0.02 -0.26 -0.04 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.11 -0.11 0.12 19 1 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.11 0.13 -0.05 20 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.06 -0.25 0.62 21 1 0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.13 0.01 0.14 22 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.03 -0.15 23 1 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.12 0.18 -0.23 22 23 24 A A A Frequencies -- 947.7861 974.8786 999.8985 Red. masses -- 1.3183 1.2277 3.8206 Frc consts -- 0.6977 0.6875 2.2506 IR Inten -- 0.0077 0.1354 2.0753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.07 0.14 -0.10 2 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.05 0.01 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.09 0.02 -0.01 4 6 -0.01 0.01 -0.06 0.00 -0.01 0.03 0.05 0.24 0.04 5 6 0.02 -0.02 0.10 -0.01 0.01 -0.08 -0.01 -0.02 -0.01 6 6 0.00 0.00 -0.00 0.02 -0.01 0.07 -0.19 -0.04 0.03 7 6 -0.01 0.02 -0.10 -0.01 0.02 -0.07 -0.02 0.01 -0.01 8 6 0.01 -0.01 0.06 0.00 0.00 0.03 0.13 -0.22 -0.05 9 1 -0.05 0.07 -0.34 -0.03 0.06 -0.24 -0.02 -0.32 -0.17 10 1 0.10 -0.11 0.60 0.09 -0.09 0.53 -0.10 0.01 0.12 11 1 0.00 -0.00 0.01 -0.07 0.09 -0.48 -0.21 -0.01 -0.03 12 1 -0.09 0.11 -0.58 0.09 -0.10 0.54 -0.07 -0.08 0.06 13 1 0.06 -0.07 0.32 -0.04 0.04 -0.26 -0.12 0.31 0.05 14 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.11 -0.04 15 1 0.00 0.00 -0.00 0.01 0.01 0.01 -0.12 -0.17 -0.01 16 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.13 -0.18 -0.03 17 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.06 0.03 18 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.08 0.12 19 1 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.06 -0.04 0.21 20 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.08 -0.04 0.22 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.04 22 1 0.02 -0.01 0.00 0.02 -0.03 0.01 -0.27 0.29 -0.17 23 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 0.06 -0.14 25 26 27 A A A Frequencies -- 1009.6113 1067.0970 1096.4124 Red. masses -- 4.0041 2.2328 1.8630 Frc consts -- 2.4047 1.4980 1.3195 IR Inten -- 20.1521 8.0848 16.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.17 0.11 -0.00 0.03 -0.02 0.07 0.01 0.15 2 7 -0.12 -0.06 -0.01 0.03 -0.00 -0.00 0.01 0.10 -0.01 3 6 -0.10 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 4 6 0.05 0.19 0.03 -0.08 0.00 0.01 -0.01 0.00 0.00 5 6 0.09 -0.12 -0.04 0.04 -0.16 -0.04 -0.00 -0.01 -0.00 6 6 -0.16 -0.03 0.02 0.19 0.03 -0.02 0.01 0.00 -0.00 7 6 0.05 0.15 0.03 -0.02 0.17 0.03 -0.01 -0.00 0.00 8 6 0.10 -0.15 -0.05 -0.07 -0.03 0.01 0.01 -0.01 -0.00 9 1 0.04 -0.22 0.04 -0.32 -0.22 -0.00 -0.05 -0.05 -0.02 10 1 0.03 0.16 -0.02 -0.39 0.30 0.12 -0.06 0.01 0.02 11 1 -0.15 -0.05 0.04 0.21 0.03 -0.03 0.00 0.04 0.00 12 1 0.06 -0.13 -0.06 -0.27 -0.43 -0.04 -0.03 -0.03 -0.00 13 1 -0.03 0.21 0.06 -0.36 0.09 0.08 -0.02 0.01 0.01 14 6 0.01 0.14 0.04 0.03 -0.01 -0.01 -0.09 -0.07 -0.02 15 1 0.14 0.23 0.04 -0.07 -0.08 -0.01 0.16 0.10 -0.01 16 1 0.13 0.15 0.04 -0.06 -0.02 -0.01 0.13 -0.02 0.01 17 1 0.01 -0.05 -0.02 0.03 0.10 0.03 -0.09 -0.38 -0.08 18 6 -0.02 0.08 -0.12 -0.00 -0.01 0.02 0.01 -0.07 -0.13 19 1 -0.07 0.04 -0.25 0.02 -0.02 0.05 -0.08 0.23 -0.03 20 1 -0.09 0.04 -0.25 0.01 0.01 0.00 0.13 -0.04 0.36 21 1 0.00 -0.03 -0.02 0.01 0.00 -0.00 -0.19 0.31 -0.39 22 1 0.32 -0.35 0.19 -0.05 0.06 -0.03 -0.28 0.20 0.14 23 1 0.05 -0.06 0.15 0.02 0.01 0.01 0.12 -0.21 0.05 28 29 30 A A A Frequencies -- 1114.2785 1125.2936 1153.7166 Red. masses -- 1.5879 1.6888 1.2964 Frc consts -- 1.1616 1.2600 1.0167 IR Inten -- 23.9256 3.2454 13.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.10 0.04 -0.04 -0.04 0.01 0.01 -0.01 2 7 0.00 -0.04 -0.03 -0.01 0.05 0.02 -0.00 0.01 -0.07 3 6 -0.02 0.03 0.01 -0.00 0.07 0.01 -0.03 -0.01 0.01 4 6 -0.02 -0.03 -0.00 -0.09 -0.06 0.00 -0.00 0.00 0.00 5 6 0.02 -0.02 -0.01 0.05 -0.05 -0.02 0.01 -0.01 -0.00 6 6 -0.01 0.04 0.01 -0.01 0.09 0.02 -0.01 0.00 0.00 7 6 -0.00 -0.03 -0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 8 6 0.03 -0.02 -0.01 0.10 -0.03 -0.02 0.01 0.00 -0.00 9 1 0.14 0.06 0.00 0.34 0.16 -0.02 0.04 0.03 -0.00 10 1 -0.05 -0.01 0.00 -0.20 -0.02 0.03 0.01 0.01 -0.00 11 1 -0.04 0.21 0.05 -0.11 0.66 0.14 -0.01 0.02 0.00 12 1 0.09 0.04 -0.01 0.17 0.04 -0.02 0.02 0.00 0.00 13 1 -0.13 -0.00 0.01 -0.39 0.02 0.08 0.01 0.00 -0.02 14 6 0.09 0.01 -0.01 -0.03 -0.03 -0.01 0.01 -0.04 0.13 15 1 -0.22 -0.19 0.01 0.04 0.04 0.01 -0.11 -0.50 -0.35 16 1 -0.21 -0.06 -0.03 0.03 -0.03 -0.00 0.15 0.69 -0.03 17 1 0.10 0.41 0.09 -0.02 -0.13 -0.00 -0.08 -0.02 -0.28 18 6 0.08 -0.02 -0.07 -0.03 0.02 0.03 -0.00 -0.01 0.00 19 1 -0.18 0.25 -0.29 0.05 -0.10 0.06 0.01 -0.01 0.02 20 1 -0.02 -0.18 0.35 -0.02 0.06 -0.17 0.01 0.00 0.01 21 1 -0.20 0.08 -0.00 0.08 -0.06 0.05 0.01 -0.00 -0.00 22 1 0.09 0.01 -0.01 0.04 -0.07 0.00 -0.03 0.03 -0.00 23 1 -0.24 0.27 0.09 0.08 -0.11 -0.04 0.02 -0.03 -0.03 31 32 33 A A A Frequencies -- 1194.6394 1197.1837 1232.5187 Red. masses -- 1.1676 1.6726 1.1504 Frc consts -- 0.9818 1.4124 1.0297 IR Inten -- 1.9854 13.0692 11.3561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 -0.09 -0.09 -0.01 0.01 -0.01 -0.00 2 7 -0.00 -0.02 -0.00 0.02 0.03 -0.00 -0.01 0.01 -0.00 3 6 -0.05 -0.03 0.00 0.15 0.02 -0.02 0.02 0.01 -0.00 4 6 0.01 0.00 -0.00 0.03 0.01 -0.00 -0.06 0.01 0.01 5 6 -0.02 -0.02 -0.00 -0.06 0.01 0.01 0.03 0.03 0.00 6 6 -0.01 0.04 0.01 0.02 0.02 0.00 0.02 0.00 -0.00 7 6 0.05 0.01 -0.01 -0.02 -0.03 -0.00 0.04 -0.02 -0.01 8 6 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.03 0.00 9 1 -0.13 -0.08 0.00 -0.19 -0.17 0.01 -0.42 -0.33 0.00 10 1 0.53 -0.15 -0.11 0.05 -0.06 -0.02 0.45 -0.15 -0.10 11 1 -0.10 0.55 0.12 -0.03 0.25 0.05 0.02 -0.00 -0.00 12 1 -0.34 -0.29 -0.00 -0.37 -0.24 0.01 0.37 0.31 0.00 13 1 0.22 -0.06 -0.05 0.03 0.01 -0.00 -0.44 0.13 0.10 14 6 0.03 0.01 -0.00 -0.07 0.01 0.03 0.00 -0.00 0.00 15 1 -0.04 -0.02 0.02 0.14 0.08 -0.06 -0.01 -0.03 -0.01 16 1 -0.05 -0.03 -0.01 0.17 0.11 0.03 -0.01 0.01 -0.00 17 1 0.03 0.12 0.03 -0.09 -0.35 -0.11 0.00 -0.03 -0.01 18 6 -0.02 -0.02 -0.00 0.07 0.05 0.01 0.01 0.01 0.00 19 1 0.03 -0.01 0.11 -0.09 0.04 -0.28 -0.01 -0.00 -0.03 20 1 0.04 0.04 0.01 -0.12 -0.11 -0.00 -0.01 -0.00 -0.01 21 1 0.01 0.05 -0.09 -0.03 -0.12 0.25 0.01 -0.01 0.02 22 1 -0.08 0.03 0.06 0.19 -0.06 -0.19 -0.01 0.01 -0.02 23 1 0.04 -0.06 -0.07 -0.13 0.23 0.23 0.02 0.03 0.07 34 35 36 A A A Frequencies -- 1263.8818 1317.0711 1362.6988 Red. masses -- 2.5580 1.6306 5.4091 Frc consts -- 2.4075 1.6665 5.9180 IR Inten -- 38.3513 57.5583 13.8344 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 -0.03 0.06 0.00 0.00 -0.05 0.07 0.00 2 7 -0.03 0.23 0.05 -0.09 0.03 0.01 0.13 -0.18 -0.04 3 6 -0.10 0.10 0.04 0.09 0.12 0.01 -0.13 0.28 0.07 4 6 0.04 -0.04 -0.02 0.06 -0.03 -0.02 0.15 -0.07 -0.04 5 6 -0.00 -0.03 -0.01 -0.05 -0.01 0.01 -0.15 -0.16 -0.01 6 6 -0.01 0.01 0.00 -0.00 0.03 0.01 -0.03 0.20 0.04 7 6 0.03 0.01 -0.00 0.02 -0.04 -0.01 0.21 -0.05 -0.04 8 6 -0.04 -0.05 -0.00 -0.00 -0.02 -0.00 -0.16 -0.15 -0.00 9 1 -0.15 -0.15 -0.00 -0.21 -0.20 0.01 0.04 0.01 -0.01 10 1 0.00 0.02 0.00 -0.17 0.01 0.03 -0.16 0.07 0.03 11 1 0.01 -0.11 -0.02 0.01 -0.05 -0.01 0.03 -0.16 -0.04 12 1 0.03 -0.01 -0.00 -0.05 -0.00 0.01 0.29 0.19 -0.01 13 1 0.47 -0.18 -0.11 0.04 -0.03 -0.01 0.09 -0.05 -0.03 14 6 0.03 -0.14 -0.04 0.02 -0.01 0.01 -0.07 0.08 0.03 15 1 -0.20 -0.21 0.03 -0.08 -0.09 -0.01 0.20 0.20 -0.05 16 1 -0.25 -0.10 -0.06 -0.07 0.02 -0.01 0.26 0.04 0.07 17 1 0.03 0.31 0.04 0.01 0.06 -0.02 -0.06 -0.27 -0.03 18 6 0.04 0.06 0.01 -0.07 -0.06 -0.01 0.02 0.01 0.01 19 1 -0.03 -0.03 -0.19 0.05 -0.03 0.22 -0.02 0.03 -0.02 20 1 -0.09 -0.05 -0.07 0.10 0.10 0.00 -0.02 -0.02 -0.02 21 1 0.04 -0.11 0.18 0.04 0.10 -0.24 -0.03 -0.02 0.08 22 1 0.03 0.01 -0.17 0.26 -0.38 0.33 -0.17 0.27 -0.16 23 1 0.21 -0.16 0.28 -0.30 0.38 -0.32 0.10 -0.17 0.04 37 38 39 A A A Frequencies -- 1382.1504 1401.5757 1414.7098 Red. masses -- 1.3949 1.4906 1.6429 Frc consts -- 1.5700 1.7253 1.9373 IR Inten -- 3.9358 81.0330 44.3927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.09 -0.08 0.06 0.01 -0.06 0.04 2 7 0.03 -0.06 -0.02 -0.10 -0.04 -0.02 0.14 0.06 -0.01 3 6 -0.02 0.04 0.01 0.06 0.01 -0.01 -0.08 -0.03 0.01 4 6 -0.09 0.02 0.02 0.03 -0.01 -0.01 -0.04 0.01 0.01 5 6 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.01 -0.01 6 6 0.02 -0.10 -0.02 -0.01 0.02 0.00 0.01 0.01 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.04 0.01 8 6 0.07 0.05 -0.00 0.01 0.01 0.00 -0.03 -0.04 -0.00 9 1 -0.38 -0.31 -0.00 0.01 0.01 -0.01 0.18 0.12 0.01 10 1 -0.30 0.10 0.07 -0.05 -0.00 0.01 0.25 -0.05 -0.05 11 1 -0.06 0.34 0.07 0.00 -0.05 -0.01 0.03 -0.10 -0.02 12 1 0.28 0.22 -0.00 -0.10 -0.06 0.00 0.04 -0.02 -0.01 13 1 0.50 -0.16 -0.11 -0.12 0.04 0.03 0.05 -0.02 -0.01 14 6 -0.02 0.01 0.00 0.04 0.01 0.00 -0.06 -0.05 -0.02 15 1 0.09 0.07 -0.02 -0.06 -0.02 0.05 0.17 0.13 0.01 16 1 0.09 0.03 0.01 -0.11 0.04 -0.02 0.20 0.08 -0.00 17 1 -0.02 0.06 0.02 0.03 0.07 -0.01 -0.03 0.09 0.09 18 6 -0.00 0.00 0.01 -0.01 0.02 0.05 -0.02 -0.01 0.04 19 1 -0.02 -0.00 -0.03 -0.09 -0.04 -0.18 -0.06 -0.03 -0.06 20 1 0.00 0.02 -0.05 -0.02 0.07 -0.24 -0.01 0.05 -0.20 21 1 0.02 0.02 -0.02 0.10 0.07 -0.07 0.02 0.11 -0.13 22 1 -0.12 0.11 -0.05 -0.47 0.59 -0.37 0.12 0.02 -0.12 23 1 -0.07 0.12 -0.02 -0.13 0.13 -0.18 -0.47 0.49 -0.37 40 41 42 A A A Frequencies -- 1434.9068 1490.5966 1506.9775 Red. masses -- 1.2529 1.2077 2.0637 Frc consts -- 1.5199 1.5810 2.7613 IR Inten -- 15.7028 3.8053 1.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 0.00 0.01 -0.03 0.00 -0.01 0.01 2 7 0.01 0.00 -0.01 -0.02 -0.03 -0.00 -0.01 0.05 0.01 3 6 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.02 -0.13 -0.03 4 6 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.10 0.06 -0.01 5 6 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.14 -0.03 0.02 6 6 -0.00 0.00 0.00 -0.02 0.03 0.01 0.02 -0.09 -0.02 7 6 -0.00 0.00 0.00 -0.02 -0.03 -0.00 0.13 0.03 -0.02 8 6 -0.00 -0.00 0.00 0.04 0.02 -0.00 -0.11 0.02 0.02 9 1 0.01 0.01 -0.01 -0.08 -0.08 -0.01 0.10 0.20 0.03 10 1 0.01 -0.00 -0.00 -0.01 -0.03 -0.00 -0.28 0.17 0.07 11 1 0.00 -0.01 -0.00 0.01 -0.12 -0.02 -0.08 0.48 0.11 12 1 0.00 -0.00 -0.00 -0.12 -0.10 -0.00 0.20 0.27 0.02 13 1 -0.00 0.00 -0.00 -0.13 0.02 0.03 -0.20 0.16 0.07 14 6 -0.01 -0.00 -0.00 -0.04 -0.09 -0.01 0.01 -0.06 -0.01 15 1 0.02 0.01 0.00 0.34 0.33 0.16 0.12 0.19 0.19 16 1 0.04 0.01 -0.00 0.23 0.39 -0.08 -0.14 0.22 -0.08 17 1 0.00 0.03 0.03 -0.02 0.56 0.13 -0.02 0.18 -0.10 18 6 -0.05 0.07 -0.11 0.01 -0.00 -0.00 0.01 0.01 0.00 19 1 0.35 -0.23 0.36 0.01 -0.00 0.01 0.08 -0.08 0.05 20 1 -0.04 -0.06 0.53 -0.02 -0.03 0.02 -0.15 -0.13 -0.05 21 1 0.12 -0.41 0.32 -0.03 0.01 0.01 -0.14 0.10 -0.01 22 1 -0.09 0.15 -0.11 -0.18 -0.06 0.16 0.09 -0.03 -0.02 23 1 -0.14 0.14 -0.12 0.10 0.04 0.21 -0.05 0.01 -0.07 43 44 45 A A A Frequencies -- 1515.4300 1521.9754 1527.4810 Red. masses -- 1.0747 1.0689 1.0497 Frc consts -- 1.4541 1.4588 1.4430 IR Inten -- 8.2567 7.3775 0.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 2 7 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 3 6 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 0.01 0.00 4 6 0.03 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 6 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.03 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 8 6 -0.01 0.01 0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 9 1 -0.02 0.00 0.00 0.06 0.06 0.01 -0.04 -0.04 0.00 10 1 -0.08 0.03 0.02 -0.02 0.02 0.01 0.01 -0.01 -0.00 11 1 -0.02 0.07 0.01 -0.01 0.07 0.01 0.00 -0.01 -0.00 12 1 -0.01 0.01 0.01 0.04 0.05 0.00 -0.01 -0.01 -0.00 13 1 -0.06 0.03 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 14 6 -0.01 0.01 -0.05 -0.01 -0.01 0.01 0.00 -0.02 -0.00 15 1 -0.42 -0.16 0.13 0.13 0.03 -0.07 0.02 0.09 0.11 16 1 0.46 0.17 -0.01 -0.03 -0.05 0.01 -0.06 0.12 -0.04 17 1 0.16 -0.16 0.66 -0.03 0.10 -0.10 -0.01 0.04 -0.03 18 6 -0.00 -0.01 0.00 -0.04 -0.02 0.00 0.01 -0.03 -0.03 19 1 -0.05 0.08 -0.01 -0.26 0.22 -0.21 -0.06 0.52 0.34 20 1 0.09 0.08 -0.01 0.47 0.41 0.19 0.19 0.19 -0.24 21 1 0.04 -0.05 0.02 0.48 -0.30 -0.01 -0.31 -0.16 0.33 22 1 -0.03 -0.01 0.02 -0.06 -0.03 0.04 0.22 0.09 -0.22 23 1 0.01 0.02 0.05 0.01 0.06 0.12 -0.03 -0.20 -0.23 46 47 48 A A A Frequencies -- 1544.4966 1555.3080 1559.6671 Red. masses -- 1.1054 1.2417 1.7184 Frc consts -- 1.5537 1.7696 2.4629 IR Inten -- 13.2805 2.2862 142.4113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.00 -0.00 -0.02 -0.01 0.02 0.02 2 7 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.09 -0.01 0.01 3 6 -0.02 0.02 0.01 0.05 0.02 -0.00 0.13 0.03 -0.02 4 6 0.01 -0.01 -0.00 -0.05 0.03 0.01 -0.04 0.04 0.02 5 6 0.02 0.02 0.00 -0.02 -0.05 -0.01 -0.07 -0.08 -0.00 6 6 -0.01 0.00 0.00 0.04 0.02 -0.00 0.07 0.01 -0.01 7 6 -0.01 -0.01 -0.00 -0.06 0.03 0.01 -0.09 0.05 0.02 8 6 0.02 0.02 -0.00 -0.01 -0.04 -0.01 -0.03 -0.06 -0.01 9 1 -0.12 -0.11 0.01 0.18 0.11 -0.01 0.24 0.15 -0.01 10 1 -0.03 -0.01 0.00 0.19 -0.05 -0.04 0.27 -0.06 -0.05 11 1 -0.01 -0.03 -0.00 0.06 -0.03 -0.02 0.08 0.03 -0.01 12 1 -0.05 -0.04 0.00 0.15 0.08 -0.01 0.23 0.17 -0.00 13 1 -0.04 -0.00 0.01 0.25 -0.06 -0.05 0.27 -0.04 -0.05 14 6 0.01 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 -0.01 0.00 15 1 -0.07 0.15 0.26 -0.24 0.20 0.47 0.15 -0.09 -0.24 16 1 -0.11 0.26 -0.08 -0.31 0.40 -0.14 0.36 -0.11 0.06 17 1 0.01 -0.06 0.01 0.02 -0.28 -0.05 0.01 0.36 0.21 18 6 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 1 -0.03 -0.24 -0.25 -0.00 0.01 0.01 0.01 -0.08 -0.06 20 1 0.00 -0.01 0.20 0.02 0.01 0.02 -0.05 -0.05 0.05 21 1 0.29 0.02 -0.19 0.01 -0.02 0.01 0.03 0.04 -0.05 22 1 0.43 0.06 -0.25 -0.18 -0.05 0.15 0.19 0.06 -0.13 23 1 -0.01 -0.38 -0.31 0.02 0.16 0.17 0.06 -0.30 -0.15 49 50 51 A A A Frequencies -- 1629.9133 1668.0231 2996.4183 Red. masses -- 5.3068 5.3925 1.0523 Frc consts -- 8.3064 8.8398 5.5668 IR Inten -- 10.4965 129.4031 69.5536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 2 7 -0.01 0.05 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.05 -0.27 -0.06 0.20 0.05 -0.02 0.00 0.00 -0.00 4 6 -0.12 0.15 0.05 -0.28 0.00 0.05 0.00 0.00 0.00 5 6 -0.04 -0.21 -0.04 0.25 0.13 -0.01 0.00 0.00 0.00 6 6 -0.06 0.35 0.08 -0.14 -0.03 0.02 -0.00 -0.00 -0.00 7 6 0.11 -0.19 -0.05 0.28 -0.02 -0.05 0.00 -0.00 -0.00 8 6 0.05 0.18 0.03 -0.27 -0.12 0.02 -0.00 -0.00 0.00 9 1 -0.30 -0.10 0.03 0.23 0.29 0.02 0.00 -0.00 -0.00 10 1 -0.24 -0.09 0.02 -0.31 0.17 0.08 0.00 0.00 0.00 11 1 0.08 -0.47 -0.10 -0.15 -0.02 0.02 -0.00 -0.00 0.00 12 1 0.25 0.00 -0.04 -0.24 -0.28 -0.02 0.00 -0.00 -0.00 13 1 0.33 0.02 -0.05 0.31 -0.19 -0.09 -0.01 -0.02 -0.00 14 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.03 -0.06 15 1 -0.02 -0.04 -0.02 0.03 0.04 0.04 -0.13 0.20 -0.18 16 1 0.02 -0.03 0.00 0.05 0.09 -0.03 -0.11 0.19 0.90 17 1 0.02 0.06 0.04 -0.00 0.08 0.04 0.21 0.01 -0.06 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 20 1 0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.01 0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.02 22 1 0.08 -0.01 -0.04 0.05 -0.00 -0.01 0.01 0.02 0.01 23 1 -0.04 0.00 -0.04 0.03 -0.09 -0.01 -0.03 -0.02 0.02 52 53 54 A A A Frequencies -- 3050.2482 3061.5608 3066.8955 Red. masses -- 1.0359 1.0625 1.0874 Frc consts -- 5.6787 5.8675 6.0261 IR Inten -- 23.9452 31.7596 49.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 0.01 0.06 -0.01 0.00 0.01 2 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.01 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 0.07 15 1 0.01 -0.02 0.01 0.07 -0.10 0.08 -0.44 0.62 -0.49 16 1 0.00 -0.00 -0.02 -0.01 0.03 0.10 0.05 -0.07 -0.29 17 1 -0.01 -0.00 0.00 -0.08 0.00 0.01 0.23 0.00 -0.03 18 6 0.02 -0.02 0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 1 0.39 0.19 -0.20 -0.06 -0.03 0.03 -0.01 -0.00 0.00 20 1 -0.44 0.47 0.10 -0.05 0.06 0.02 -0.03 0.03 0.01 21 1 -0.23 -0.41 -0.36 0.03 0.04 0.04 0.01 0.01 0.01 22 1 0.00 0.00 0.01 -0.22 -0.44 -0.38 -0.04 -0.09 -0.08 23 1 0.03 0.01 -0.01 0.61 0.30 -0.30 0.12 0.06 -0.06 55 56 57 A A A Frequencies -- 3092.5180 3116.7922 3132.0737 Red. masses -- 1.1037 1.1017 1.1025 Frc consts -- 6.2189 6.3059 6.3724 IR Inten -- 8.3429 42.2297 18.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 2 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.01 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 14 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.01 15 1 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.04 0.06 -0.05 16 1 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.04 17 1 -0.07 -0.00 0.02 -0.03 -0.00 0.01 -0.29 -0.01 0.07 18 6 0.01 0.03 0.01 0.03 -0.07 -0.05 -0.08 -0.03 0.01 19 1 -0.16 -0.07 0.09 -0.15 -0.09 0.07 0.64 0.31 -0.35 20 1 0.10 -0.09 -0.02 -0.47 0.50 0.09 0.14 -0.18 -0.03 21 1 -0.10 -0.18 -0.16 0.26 0.43 0.39 0.14 0.27 0.25 22 1 0.24 0.49 0.45 0.09 0.18 0.16 0.05 0.10 0.09 23 1 0.49 0.24 -0.25 0.05 0.02 -0.03 0.14 0.07 -0.08 58 59 60 A A A Frequencies -- 3137.5012 3176.4371 3182.6285 Red. masses -- 1.0974 1.0852 1.0897 Frc consts -- 6.3648 6.4512 6.5034 IR Inten -- 44.6755 5.7140 21.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 5 6 -0.00 0.00 0.00 -0.03 0.04 0.01 0.04 -0.05 -0.01 6 6 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 -0.02 -0.06 -0.01 8 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 9 1 0.00 -0.00 -0.00 0.08 -0.10 -0.03 0.08 -0.11 -0.03 10 1 0.00 0.00 0.00 0.21 0.59 0.08 0.22 0.64 0.08 11 1 0.00 0.00 -0.00 -0.43 -0.09 0.05 0.01 -0.00 -0.00 12 1 0.01 -0.01 -0.00 0.38 -0.46 -0.15 -0.43 0.52 0.17 13 1 0.01 0.03 0.00 0.03 0.11 0.02 -0.04 -0.12 -0.02 14 6 -0.08 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.11 -0.18 0.15 -0.00 0.00 -0.00 0.00 -0.01 0.01 16 1 -0.01 -0.02 -0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.87 0.03 -0.20 -0.01 0.00 0.00 0.01 -0.00 -0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.19 0.09 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.04 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.05 0.08 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.03 0.06 0.05 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 23 1 0.12 0.06 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3206.6802 3224.2421 3229.5067 Red. masses -- 1.0946 1.0907 1.0908 Frc consts -- 6.6316 6.6808 6.7027 IR Inten -- 36.6146 19.9947 10.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.08 -0.01 5 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 6 6 -0.08 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 8 6 -0.01 0.01 0.00 0.05 -0.06 -0.02 -0.01 0.01 0.00 9 1 0.12 -0.15 -0.04 -0.58 0.72 0.22 0.07 -0.09 -0.03 10 1 0.08 0.26 0.03 0.08 0.21 0.03 -0.02 -0.06 -0.01 11 1 0.86 0.17 -0.11 0.10 0.02 -0.01 -0.09 -0.02 0.01 12 1 0.18 -0.22 -0.07 0.01 -0.01 -0.00 -0.13 0.15 0.05 13 1 0.05 0.14 0.02 0.05 0.14 0.02 0.31 0.90 0.13 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.02 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 17 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.03 0.04 0.04 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 -- 719.816119 1921.619471 2444.696331 X 0.999982 -0.004773 0.003594 Y 0.004760 0.999982 0.003516 Z -0.003611 -0.003499 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12033 0.04507 0.03543 Rotational constants (GHZ): 2.50723 0.93918 0.73823 Zero-point vibrational energy 533046.7 (Joules/Mol) 127.40122 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.91 132.49 157.27 268.90 319.89 (Kelvin) 355.36 417.39 564.93 593.00 610.93 706.84 766.36 795.67 911.93 1013.69 1066.93 1097.81 1154.32 1176.38 1249.99 1304.54 1363.65 1402.63 1438.63 1452.61 1535.31 1577.49 1603.20 1619.05 1659.94 1718.82 1722.48 1773.32 1818.44 1894.97 1960.62 1988.61 2016.55 2035.45 2064.51 2144.64 2168.20 2180.37 2189.78 2197.70 2222.19 2237.74 2244.01 2345.08 2399.91 4311.18 4388.63 4404.90 4412.58 4449.44 4484.37 4506.36 4514.16 4570.18 4579.09 4613.70 4638.97 4646.54 Zero-point correction= 0.203027 (Hartree/Particle) Thermal correction to Energy= 0.212861 Thermal correction to Enthalpy= 0.213805 Thermal correction to Gibbs Free Energy= 0.167610 Sum of electronic and zero-point Energies= -405.327462 Sum of electronic and thermal Energies= -405.317628 Sum of electronic and thermal Enthalpies= -405.316684 Sum of electronic and thermal Free Energies= -405.362879 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.572 37.459 97.227 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.604 Vibrational 131.795 31.497 27.008 Vibration 1 0.595 1.980 5.147 Vibration 2 0.602 1.955 3.615 Vibration 3 0.606 1.942 3.281 Vibration 4 0.632 1.858 2.258 Vibration 5 0.648 1.807 1.940 Vibration 6 0.661 1.768 1.752 Vibration 7 0.686 1.692 1.473 Vibration 8 0.760 1.486 0.990 Vibration 9 0.776 1.444 0.919 Vibration 10 0.787 1.417 0.876 Vibration 11 0.847 1.269 0.680 Vibration 12 0.888 1.178 0.581 Vibration 13 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.803287D-77 -77.095129 -177.518096 Total V=0 0.195262D+17 16.290617 37.510532 Vib (Bot) 0.197701D-90 -90.703992 -208.853660 Vib (Bot) 1 0.488660D+01 0.689007 1.586497 Vib (Bot) 2 0.223191D+01 0.348677 0.802857 Vib (Bot) 3 0.187401D+01 0.272772 0.628080 Vib (Bot) 4 0.107205D+01 0.030215 0.069573 Vib (Bot) 5 0.888794D+00 -0.051199 -0.117890 Vib (Bot) 6 0.791333D+00 -0.101641 -0.234036 Vib (Bot) 7 0.659153D+00 -0.181014 -0.416799 Vib (Bot) 8 0.456367D+00 -0.340686 -0.784459 Vib (Bot) 9 0.428570D+00 -0.367979 -0.847302 Vib (Bot) 10 0.412061D+00 -0.385039 -0.886584 Vib (Bot) 11 0.337120D+00 -0.472216 -1.087317 Vib (Bot) 12 0.299512D+00 -0.523586 -1.205602 Vib (Bot) 13 0.282951D+00 -0.548289 -1.262481 Vib (V=0) 0.480568D+03 2.681755 6.174968 Vib (V=0) 1 0.541212D+01 0.733367 1.688640 Vib (V=0) 2 0.278723D+01 0.445173 1.025048 Vib (V=0) 3 0.243956D+01 0.387312 0.891819 Vib (V=0) 4 0.168292D+01 0.226063 0.520528 Vib (V=0) 5 0.151978D+01 0.181781 0.418566 Vib (V=0) 6 0.143606D+01 0.157173 0.361903 Vib (V=0) 7 0.132733D+01 0.122980 0.283173 Vib (V=0) 8 0.117696D+01 0.070761 0.162932 Vib (V=0) 9 0.115854D+01 0.063910 0.147159 Vib (V=0) 10 0.114792D+01 0.059910 0.137948 Vib (V=0) 11 0.110303D+01 0.042589 0.098064 Vib (V=0) 12 0.108284D+01 0.034566 0.079591 Vib (V=0) 13 0.107451D+01 0.031210 0.071864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617249D+08 7.790460 17.938197 Rotational 0.658268D+06 5.818403 13.397367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027261 0.000009893 0.000005369 2 7 -0.000024554 -0.000007811 -0.000011280 3 6 0.000016226 0.000002874 0.000017309 4 6 -0.000006995 -0.000012284 -0.000027588 5 6 0.000006099 0.000000440 0.000007625 6 6 -0.000001148 0.000008574 0.000006208 7 6 -0.000003711 -0.000007069 -0.000008855 8 6 -0.000006110 0.000000240 0.000011397 9 1 0.000008717 0.000004594 -0.000000272 10 1 0.000000667 0.000000269 0.000001452 11 1 0.000000543 -0.000003808 0.000000515 12 1 -0.000000047 -0.000000327 -0.000000894 13 1 0.000008418 0.000000348 0.000003108 14 6 0.000016193 0.000012119 -0.000001355 15 1 -0.000007214 -0.000001832 -0.000006682 16 1 -0.000000494 -0.000002390 -0.000003340 17 1 -0.000009527 -0.000005785 -0.000001673 18 6 -0.000012140 -0.000010102 0.000018396 19 1 -0.000001959 0.000001771 -0.000004201 20 1 -0.000000819 0.000000098 -0.000003469 21 1 0.000000236 0.000007200 -0.000003111 22 1 -0.000006810 0.000000091 -0.000001691 23 1 -0.000002831 0.000002896 0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027588 RMS 0.000008784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028111 RMS 0.000006150 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 --- 0.00099 0.00259 0.00348 0.00576 0.01284 Eigenvalues --- 0.01448 0.01678 0.01701 0.02132 0.02180 Eigenvalues --- 0.02480 0.02676 0.02902 0.03002 0.04541 Eigenvalues --- 0.04571 0.04675 0.04998 0.06500 0.06627 Eigenvalues --- 0.08688 0.11049 0.11860 0.12004 0.12420 Eigenvalues --- 0.12494 0.12619 0.13128 0.13239 0.13486 Eigenvalues --- 0.16373 0.17410 0.17675 0.18652 0.19259 Eigenvalues --- 0.19909 0.20590 0.22180 0.24557 0.27754 Eigenvalues --- 0.28651 0.31816 0.32976 0.33137 0.33401 Eigenvalues --- 0.33750 0.33960 0.34734 0.34923 0.35340 Eigenvalues --- 0.35487 0.35733 0.36006 0.36344 0.36450 Eigenvalues --- 0.37418 0.38942 0.40559 0.45476 0.47067 Eigenvalues --- 0.50049 0.52662 0.52901 Angle between quadratic step and forces= 76.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047969 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 -0.00002 0.00000 -0.00003 -0.00003 2.75875 R2 2.90206 -0.00001 0.00000 -0.00006 -0.00006 2.90200 R3 2.06936 -0.00000 0.00000 -0.00002 -0.00002 2.06933 R4 2.07044 0.00000 0.00000 0.00002 0.00002 2.07046 R5 2.63660 0.00003 0.00000 0.00010 0.00010 2.63670 R6 2.74522 -0.00000 0.00000 0.00001 0.00001 2.74523 R7 2.67193 -0.00001 0.00000 -0.00006 -0.00006 2.67187 R8 2.67339 -0.00000 0.00000 -0.00001 -0.00001 2.67338 R9 2.63322 0.00001 0.00000 0.00003 0.00003 2.63324 R10 2.04716 -0.00000 0.00000 -0.00001 -0.00001 2.04715 R11 2.63477 -0.00001 0.00000 -0.00002 -0.00002 2.63475 R12 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R13 2.63738 0.00000 0.00000 0.00002 0.00002 2.63740 R14 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R15 2.63063 -0.00000 0.00000 -0.00001 -0.00001 2.63063 R16 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R17 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R18 2.07281 -0.00000 0.00000 -0.00003 -0.00003 2.07278 R19 2.08253 -0.00000 0.00000 -0.00001 -0.00001 2.08252 R20 2.06467 0.00001 0.00000 0.00003 0.00003 2.06470 R21 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 R22 2.07235 0.00000 0.00000 0.00001 0.00001 2.07236 R23 2.07103 0.00001 0.00000 0.00002 0.00002 2.07105 A1 2.00395 0.00001 0.00000 0.00006 0.00006 2.00401 A2 1.90214 0.00000 0.00000 0.00005 0.00005 1.90219 A3 1.87038 -0.00001 0.00000 -0.00008 -0.00008 1.87030 A4 1.92285 0.00000 0.00000 0.00006 0.00006 1.92291 A5 1.91376 -0.00001 0.00000 -0.00006 -0.00006 1.91370 A6 1.84330 -0.00000 0.00000 -0.00004 -0.00004 1.84326 A7 2.10859 0.00001 0.00000 -0.00002 -0.00002 2.10857 A8 2.04005 -0.00003 0.00000 -0.00024 -0.00024 2.03980 A9 2.07655 0.00001 0.00000 -0.00002 -0.00002 2.07653 A10 2.11142 0.00000 0.00000 0.00002 0.00002 2.11144 A11 2.12792 0.00001 0.00000 0.00002 0.00002 2.12793 A12 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04363 A13 2.11344 0.00001 0.00000 0.00005 0.00005 2.11348 A14 2.10014 0.00000 0.00000 0.00005 0.00005 2.10019 A15 2.06960 -0.00001 0.00000 -0.00009 -0.00009 2.06951 A16 2.11563 -0.00000 0.00000 -0.00002 -0.00002 2.11561 A17 2.07211 0.00000 0.00000 -0.00000 -0.00000 2.07211 A18 2.09543 0.00000 0.00000 0.00002 0.00002 2.09545 A19 2.06416 -0.00000 0.00000 -0.00002 -0.00002 2.06414 A20 2.10986 0.00000 0.00000 0.00003 0.00003 2.10989 A21 2.10914 0.00000 0.00000 -0.00001 -0.00001 2.10913 A22 2.11649 -0.00000 0.00000 -0.00000 -0.00000 2.11649 A23 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09496 A24 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 A25 2.11280 0.00001 0.00000 0.00002 0.00002 2.11283 A26 2.10330 0.00000 0.00000 0.00005 0.00005 2.10335 A27 2.06708 -0.00001 0.00000 -0.00007 -0.00007 2.06701 A28 1.93695 0.00000 0.00000 -0.00001 -0.00001 1.93694 A29 1.97711 -0.00000 0.00000 0.00005 0.00005 1.97717 A30 1.90068 -0.00000 0.00000 -0.00004 -0.00004 1.90064 A31 1.88186 0.00000 0.00000 0.00007 0.00007 1.88193 A32 1.87722 -0.00001 0.00000 -0.00011 -0.00011 1.87711 A33 1.88686 0.00000 0.00000 0.00004 0.00004 1.88690 A34 1.93838 0.00001 0.00000 0.00005 0.00005 1.93843 A35 1.92940 -0.00000 0.00000 -0.00002 -0.00002 1.92938 A36 1.93686 0.00001 0.00000 0.00006 0.00006 1.93692 A37 1.88904 -0.00000 0.00000 -0.00003 -0.00003 1.88900 A38 1.88402 -0.00000 0.00000 -0.00002 -0.00002 1.88400 A39 1.88427 -0.00000 0.00000 -0.00005 -0.00005 1.88422 D1 -1.31363 -0.00001 0.00000 -0.00026 -0.00026 -1.31389 D2 1.46507 -0.00001 0.00000 -0.00111 -0.00111 1.46396 D3 0.85260 0.00000 0.00000 -0.00010 -0.00010 0.85249 D4 -2.65190 0.00000 0.00000 -0.00095 -0.00095 -2.65285 D5 2.83945 -0.00000 0.00000 -0.00017 -0.00017 2.83928 D6 -0.66505 -0.00000 0.00000 -0.00101 -0.00101 -0.66606 D7 1.03840 0.00001 0.00000 0.00031 0.00031 1.03871 D8 3.13557 0.00001 0.00000 0.00029 0.00029 3.13586 D9 -1.05742 0.00000 0.00000 0.00026 0.00026 -1.05716 D10 -1.11682 -0.00000 0.00000 0.00016 0.00016 -1.11667 D11 0.98035 -0.00000 0.00000 0.00014 0.00014 0.98049 D12 3.07055 -0.00000 0.00000 0.00011 0.00011 3.07065 D13 -3.13836 -0.00000 0.00000 0.00021 0.00021 -3.13816 D14 -1.04119 -0.00000 0.00000 0.00019 0.00019 -1.04100 D15 1.04901 -0.00000 0.00000 0.00016 0.00016 1.04916 D16 2.91823 -0.00000 0.00000 -0.00046 -0.00046 2.91777 D17 -0.24429 -0.00000 0.00000 -0.00052 -0.00052 -0.24481 D18 0.14697 0.00000 0.00000 0.00045 0.00045 0.14742 D19 -3.01555 0.00000 0.00000 0.00039 0.00039 -3.01516 D20 2.43651 -0.00001 0.00000 0.00088 0.00088 2.43739 D21 -1.72687 0.00000 0.00000 0.00100 0.00100 -1.72587 D22 0.37328 0.00000 0.00000 0.00105 0.00105 0.37433 D23 -1.06106 -0.00000 0.00000 0.00005 0.00005 -1.06101 D24 1.05874 0.00000 0.00000 0.00017 0.00017 1.05891 D25 -3.12429 0.00000 0.00000 0.00022 0.00022 -3.12407 D26 3.10128 -0.00000 0.00000 -0.00018 -0.00018 3.10110 D27 -0.03972 -0.00000 0.00000 -0.00020 -0.00020 -0.03992 D28 -0.02036 -0.00000 0.00000 -0.00012 -0.00012 -0.02048 D29 3.12182 -0.00000 0.00000 -0.00014 -0.00014 3.12168 D30 -3.10182 0.00000 0.00000 0.00019 0.00019 -3.10163 D31 0.03951 0.00000 0.00000 0.00032 0.00032 0.03983 D32 0.01962 0.00000 0.00000 0.00013 0.00013 0.01975 D33 -3.12223 0.00000 0.00000 0.00026 0.00026 -3.12197 D34 0.00946 0.00000 0.00000 0.00003 0.00003 0.00949 D35 -3.13768 0.00000 0.00000 0.00001 0.00001 -3.13766 D36 -3.13271 0.00000 0.00000 0.00005 0.00005 -3.13266 D37 0.00334 0.00000 0.00000 0.00003 0.00003 0.00337 D38 0.00299 0.00000 0.00000 0.00005 0.00005 0.00304 D39 3.13729 0.00000 0.00000 0.00008 0.00008 3.13737 D40 -3.13299 0.00000 0.00000 0.00007 0.00007 -3.13292 D41 0.00131 0.00000 0.00000 0.00010 0.00010 0.00141 D42 -0.00373 -0.00000 0.00000 -0.00004 -0.00004 -0.00377 D43 3.13282 -0.00000 0.00000 -0.00008 -0.00008 3.13274 D44 -3.13804 -0.00000 0.00000 -0.00007 -0.00007 -3.13811 D45 -0.00149 -0.00000 0.00000 -0.00011 -0.00011 -0.00160 D46 -0.00795 -0.00000 0.00000 -0.00005 -0.00005 -0.00801 D47 3.13389 -0.00000 0.00000 -0.00018 -0.00018 3.13371 D48 3.13862 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D49 -0.00272 -0.00000 0.00000 -0.00014 -0.00014 -0.00286 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-2.214283D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,22) 1.095 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3953 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4527 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4139 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4147 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3935 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.102 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0926 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0947 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0966 -DE/DX = 0.0 ! ! R23 R(18,21) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8214 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9873 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.1602 -DE/DX = 0.0 ! ! A4 A(18,1,22) 110.1746 -DE/DX = 0.0 ! ! A5 A(18,1,23) 109.647 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.6109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8124 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.8722 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.9766 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9765 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9216 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0916 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0937 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.332 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5743 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2156 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.7233 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0603 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2666 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8878 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8443 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.2657 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0323 -DE/DX = 0.0 ! ! A24 A(8,7,10) 118.7013 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.056 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.513 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.431 -DE/DX = 0.0 ! ! A28 A(2,14,15) 110.9785 -DE/DX = 0.0 ! ! A29 A(2,14,16) 113.2833 -DE/DX = 0.0 ! ! A30 A(2,14,17) 108.8984 -DE/DX = 0.0 ! ! A31 A(15,14,16) 107.8266 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.5506 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.1112 -DE/DX = 0.0 ! ! A34 A(1,18,19) 111.064 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.5454 -DE/DX = 0.0 ! ! A36 A(1,18,21) 110.9775 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2318 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.9451 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.958 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -75.2802 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) 83.8786 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 48.8444 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) -151.9969 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 162.6788 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -38.1625 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 59.5135 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) 179.6716 -DE/DX = 0.0 ! ! D9 D(2,1,18,21) -60.5708 -DE/DX = 0.0 ! ! D10 D(22,1,18,19) -63.9803 -DE/DX = 0.0 ! ! D11 D(22,1,18,20) 56.1777 -DE/DX = 0.0 ! ! D12 D(22,1,18,21) 175.9354 -DE/DX = 0.0 ! ! D13 D(23,1,18,19) -179.8031 -DE/DX = 0.0 ! ! D14 D(23,1,18,20) -59.6451 -DE/DX = 0.0 ! ! D15 D(23,1,18,21) 60.1126 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 167.1757 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -14.0268 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 8.4464 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -172.7561 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 139.6523 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -98.8853 -DE/DX = 0.0 ! ! D22 D(1,2,14,17) 21.4476 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -60.7913 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 60.671 -DE/DX = 0.0 ! ! D25 D(3,2,14,17) -178.9961 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 177.6802 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -2.2872 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) -1.1734 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) 178.8593 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) -177.7105 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 2.2822 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) 1.1314 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) -178.8758 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.5438 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -179.7748 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.4883 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) 0.1931 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.1741 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 179.7582 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) -179.5031 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) 0.081 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) -0.2161 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) 179.4927 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) -179.8004 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) -0.0916 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) -0.4587 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.5484 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) 179.8288 -DE/DX = 0.0 ! ! D49 D(10,7,8,9) -0.1641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.731332D+00 0.185886D+01 0.620049D+01 x -0.584250D+00 -0.148501D+01 -0.495347D+01 y 0.190333D+00 0.483778D+00 0.161371D+01 z -0.396575D+00 -0.100799D+01 -0.336231D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.996387D+02 0.147649D+02 0.164282D+02 aniso 0.740176D+02 0.109683D+02 0.122038D+02 xx 0.121241D+03 0.179661D+02 0.199900D+02 yx -0.197226D+02 -0.292258D+01 -0.325181D+01 yy 0.690066D+02 0.102257D+02 0.113776D+02 zx 0.221586D+02 0.328357D+01 0.365346D+01 zy 0.142460D+02 0.211105D+01 0.234886D+01 zz 0.108668D+03 0.161030D+02 0.179170D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16826214 0.09710370 0.08080715 7 -1.99057512 -1.26714266 -1.47768050 6 -1.55188203 -1.64598172 -4.04978102 6 -3.02587371 -3.37470640 -5.45621643 6 -2.65153170 -3.69069123 -8.04346320 6 -0.79849114 -2.33060718 -9.33126194 6 0.68845899 -0.63829376 -7.95982088 6 0.33881019 -0.29817278 -5.37480876 1 1.55131212 1.02808794 -4.39309268 1 2.15998859 0.43922055 -8.90689076 1 -0.51046590 -2.59036305 -11.34638275 1 -3.83133155 -5.03533659 -9.05513860 1 -4.47799601 -4.48457535 -4.53405427 6 -3.74981326 -2.92050499 -0.17089201 1 -5.64761392 -2.78325742 -0.99311021 1 -3.18125609 -4.92352225 -0.21066547 1 -3.88209182 -2.33002448 1.80311182 6 2.22022779 -1.40515970 0.75924769 1 3.23962595 -1.98940639 -0.94336274 1 3.49774608 -0.25590601 1.91760656 1 1.74335517 -3.11000417 1.83407885 1 0.34478120 1.86116043 -0.87162402 1 -1.14961865 0.66428802 1.81341948 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.731332D+00 0.185886D+01 0.620049D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.731332D+00 0.185886D+01 0.620049D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.996387D+02 0.147649D+02 0.164282D+02 aniso 0.740176D+02 0.109683D+02 0.122038D+02 xx 0.853286D+02 0.126444D+02 0.140688D+02 yx 0.249174D+02 0.369238D+01 0.410832D+01 yy 0.762026D+02 0.112921D+02 0.125641D+02 zx -0.506910D+01 -0.751163D+00 -0.835782D+00 zy 0.949871D+01 0.140756D+01 0.156613D+01 zz 0.137385D+03 0.203583D+02 0.226517D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H13N (S)-ethylmethylphenylamine\\0,1\C,-0.0932825699,-0.0500031 075,0.0345718694\N,0.0976226084,0.2955810927,1.4400572818\C,1.34808769 8,0.1643128302,2.044848199\C,1.6087613491,0.7400897096,3.3096446814\C, 2.8411842502,0.5703444768,3.9373300227\C,3.8633790063,-0.1629357636,3. 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SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 28 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 28 minutes 43.8 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:21:22 2019.