Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262295/Gau-259998.inp" -scrdir="/scratch/webmo-1704971/262295/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 259999. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C9H13N mesitylamine C1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 C 6 B10 7 A9 2 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 11 B13 6 A12 7 D11 0 H 5 B14 6 A13 7 D12 0 C 4 B15 3 A14 2 D13 0 H 16 B16 4 A15 3 D14 0 H 16 B17 4 A16 3 D15 0 H 16 B18 4 A17 3 D16 0 H 3 B19 4 A18 5 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51324 B2 1.39303 B3 1.39195 B4 1.39286 B5 1.39082 B6 1.40855 B7 1.38815 B8 1.06606 B9 1.06531 B10 1.50663 B11 1.09016 B12 1.09693 B13 1.09607 B14 1.08585 B15 1.50909 B16 1.09155 B17 1.09411 B18 1.09411 B19 1.08695 B20 1.08997 B21 1.0947 B22 1.09231 A1 118.35222 A2 122.91959 A3 117.10528 A4 122.39463 A5 118.79032 A6 121.45446 A7 117.60559 A8 118.38616 A9 120.14694 A10 110.8344 A11 111.99814 A12 111.87541 A13 118.36227 A14 121.24031 A15 111.14717 A16 111.61658 A17 111.61658 A18 119.0489 A19 114.09715 A20 111.07335 A21 110.74499 D1 -179.8303 D2 0.21546 D3 -0.21454 D4 0.19172 D5 -176.36463 D6 -157.78163 D7 -26.86682 D8 -179.40154 D9 -179.62035 D10 -60.02457 D11 60.37778 D12 179.59421 D13 -179.78454 D14 180. D15 -59.9313 D16 59.9313 D17 180. D18 179.01942 D19 -59.94222 D20 59.1004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 estimate D2E/DX2 ! ! R2 R(1,21) 1.09 estimate D2E/DX2 ! ! R3 R(1,22) 1.0947 estimate D2E/DX2 ! ! R4 R(1,23) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.393 estimate D2E/DX2 ! ! R6 R(2,7) 1.4086 estimate D2E/DX2 ! ! R7 R(3,4) 1.3919 estimate D2E/DX2 ! ! R8 R(3,20) 1.087 estimate D2E/DX2 ! ! R9 R(4,5) 1.3929 estimate D2E/DX2 ! ! R10 R(4,16) 1.5091 estimate D2E/DX2 ! ! R11 R(5,6) 1.3908 estimate D2E/DX2 ! ! R12 R(5,15) 1.0858 estimate D2E/DX2 ! ! R13 R(6,7) 1.4105 estimate D2E/DX2 ! ! R14 R(6,11) 1.5066 estimate D2E/DX2 ! ! R15 R(7,8) 1.3881 estimate D2E/DX2 ! ! R16 R(8,9) 1.0661 estimate D2E/DX2 ! ! R17 R(8,10) 1.0653 estimate D2E/DX2 ! ! R18 R(11,12) 1.0902 estimate D2E/DX2 ! ! R19 R(11,13) 1.0969 estimate D2E/DX2 ! ! R20 R(11,14) 1.0961 estimate D2E/DX2 ! ! R21 R(16,17) 1.0915 estimate D2E/DX2 ! ! R22 R(16,18) 1.0941 estimate D2E/DX2 ! ! R23 R(16,19) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,21) 114.0971 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.0733 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.745 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.0015 estimate D2E/DX2 ! ! A5 A(21,1,23) 106.3301 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.2333 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3522 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.8575 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7903 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9196 estimate D2E/DX2 ! ! A11 A(2,3,20) 118.0312 estimate D2E/DX2 ! ! A12 A(4,3,20) 119.0489 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.1053 estimate D2E/DX2 ! ! A14 A(3,4,16) 121.2403 estimate D2E/DX2 ! ! A15 A(5,4,16) 121.6544 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.3946 estimate D2E/DX2 ! ! A17 A(4,5,15) 119.2428 estimate D2E/DX2 ! ! A18 A(6,5,15) 118.3623 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.3378 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.5153 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.1469 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.4493 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.4545 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.9632 estimate D2E/DX2 ! ! A25 A(7,8,9) 117.6056 estimate D2E/DX2 ! ! A26 A(7,8,10) 118.3862 estimate D2E/DX2 ! ! A27 A(9,8,10) 106.8757 estimate D2E/DX2 ! ! A28 A(6,11,12) 110.8344 estimate D2E/DX2 ! ! A29 A(6,11,13) 111.9981 estimate D2E/DX2 ! ! A30 A(6,11,14) 111.8754 estimate D2E/DX2 ! ! A31 A(12,11,13) 107.1428 estimate D2E/DX2 ! ! A32 A(12,11,14) 107.5276 estimate D2E/DX2 ! ! A33 A(13,11,14) 107.2101 estimate D2E/DX2 ! ! A34 A(4,16,17) 111.1472 estimate D2E/DX2 ! ! A35 A(4,16,18) 111.6166 estimate D2E/DX2 ! ! A36 A(4,16,19) 111.6166 estimate D2E/DX2 ! ! A37 A(17,16,18) 107.5494 estimate D2E/DX2 ! ! A38 A(17,16,19) 107.5494 estimate D2E/DX2 ! ! A39 A(18,16,19) 107.1355 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 179.0194 estimate D2E/DX2 ! ! D2 D(21,1,2,7) -1.0036 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -59.9422 estimate D2E/DX2 ! ! D4 D(22,1,2,7) 120.0348 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 59.1004 estimate D2E/DX2 ! ! D6 D(23,1,2,7) -120.9226 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.8303 estimate D2E/DX2 ! ! D8 D(1,2,3,20) 0.3831 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1917 estimate D2E/DX2 ! ! D10 D(7,2,3,20) -179.5949 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.4206 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 3.6584 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.6025 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -176.3646 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.2155 estimate D2E/DX2 ! ! D16 D(2,3,4,16) -179.7845 estimate D2E/DX2 ! ! D17 D(20,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(20,3,4,16) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2145 estimate D2E/DX2 ! ! D20 D(3,4,5,15) 180.0 estimate D2E/DX2 ! ! D21 D(16,4,5,6) 179.7855 estimate D2E/DX2 ! ! D22 D(16,4,5,15) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,16,17) 180.0 estimate D2E/DX2 ! ! D24 D(3,4,16,18) -59.9313 estimate D2E/DX2 ! ! D25 D(3,4,16,19) 59.9313 estimate D2E/DX2 ! ! D26 D(5,4,16,17) 0.0 estimate D2E/DX2 ! ! D27 D(5,4,16,18) 120.0687 estimate D2E/DX2 ! ! D28 D(5,4,16,19) -120.0687 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.1931 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.8141 estimate D2E/DX2 ! ! D31 D(15,5,6,7) 179.5942 estimate D2E/DX2 ! ! D32 D(15,5,6,11) -0.3987 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.6055 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 176.4738 estimate D2E/DX2 ! ! D35 D(11,6,7,2) -179.4015 estimate D2E/DX2 ! ! D36 D(11,6,7,8) -3.5333 estimate D2E/DX2 ! ! D37 D(5,6,11,12) 0.3725 estimate D2E/DX2 ! ! D38 D(5,6,11,13) 119.9683 estimate D2E/DX2 ! ! D39 D(5,6,11,14) -119.6294 estimate D2E/DX2 ! ! D40 D(7,6,11,12) -179.6204 estimate D2E/DX2 ! ! D41 D(7,6,11,13) -60.0246 estimate D2E/DX2 ! ! D42 D(7,6,11,14) 60.3778 estimate D2E/DX2 ! ! D43 D(2,7,8,9) -157.7816 estimate D2E/DX2 ! ! D44 D(2,7,8,10) -26.8668 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 26.4361 estimate D2E/DX2 ! ! D46 D(6,7,8,10) 157.3509 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= 118 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513238 3 6 0 1.225928 0.000000 2.174774 4 6 0 1.336773 -0.003461 3.562297 5 6 0 0.151377 -0.011697 4.293624 6 6 0 -1.099403 -0.011980 3.685404 7 6 0 -1.183218 0.000474 2.277450 8 7 0 -2.432889 -0.074584 1.677755 9 1 0 -3.269415 0.284479 2.232534 10 1 0 -2.540444 0.292738 0.683573 11 6 0 -2.354973 -0.025270 4.518059 12 1 0 -2.114995 -0.027123 5.581476 13 1 0 -2.982250 0.854669 4.329693 14 1 0 -2.969168 -0.910476 4.316722 15 1 0 0.197416 -0.014612 5.378493 16 6 0 2.685255 0.001522 4.239736 17 1 0 2.580150 -0.002177 5.326206 18 1 0 3.278726 -0.874902 3.962719 19 1 0 3.269650 0.885614 3.967835 20 1 0 2.131089 0.006415 1.573021 21 1 0 -0.994840 -0.017028 -0.445019 22 1 0 0.511636 0.884119 -0.393613 23 1 0 0.524571 -0.876509 -0.386906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513238 0.000000 3 C 2.496506 1.393030 0.000000 4 C 3.804857 2.446552 1.391947 0.000000 5 C 4.296308 2.784529 2.375778 1.392864 0.000000 6 C 3.845911 2.434571 2.772961 2.439300 1.390822 7 C 2.566473 1.408554 2.411333 2.828639 2.417902 8 N 2.956244 2.439586 3.693175 4.215082 3.677657 9 H 3.969158 3.359671 4.504706 4.802931 4.004702 10 H 2.647041 2.688475 4.061396 4.838140 4.513430 11 C 5.095036 3.817786 4.279542 3.813522 2.516416 12 H 5.968821 4.585249 4.771596 3.999044 2.606769 13 H 5.326398 4.190071 4.804466 4.469815 3.251386 14 H 5.317801 4.183832 4.797472 4.464635 3.247482 15 H 5.382134 3.870321 3.364797 2.144021 1.085849 16 C 5.018561 3.826799 2.528577 1.509089 2.534485 17 H 5.918247 4.603901 3.430079 2.158093 2.639176 18 H 5.217149 4.185147 2.859402 2.165855 3.261124 19 H 5.217149 4.183297 2.859402 2.165855 3.261124 20 H 2.648769 2.131937 1.086951 2.142021 3.364709 21 H 1.089972 2.196535 3.434446 4.636290 4.875304 22 H 1.094700 2.163220 2.808647 4.137376 4.785653 23 H 1.092309 2.157311 2.796851 4.125299 4.774363 6 7 8 9 10 6 C 0.000000 7 C 1.410501 0.000000 8 N 2.410966 1.388145 0.000000 9 H 2.628244 2.105919 1.066059 0.000000 10 H 3.343716 2.113747 1.065313 1.711942 0.000000 11 C 1.506634 2.528637 2.841800 2.481083 3.852118 12 H 2.150987 3.433011 3.916931 3.556008 4.926741 13 H 2.170553 2.859697 2.863229 2.192181 3.715528 14 H 2.168381 2.859734 2.819655 2.421137 3.851143 15 H 2.132674 3.394531 4.540657 4.690995 5.443585 16 C 3.825062 4.337701 5.724066 6.290232 6.327640 17 H 4.028826 4.843331 6.200565 6.623473 6.918201 18 H 4.470968 4.849263 6.203557 6.871380 6.780776 19 H 4.469236 4.844472 6.219759 6.792055 6.700379 20 H 3.859868 3.388345 4.565898 5.447726 4.764065 21 H 4.131749 2.729035 2.564658 3.526172 1.938703 22 H 4.476251 3.284499 3.725575 4.642474 3.290175 23 H 4.468603 3.283966 3.694927 4.754334 3.450708 11 12 13 14 15 11 C 0.000000 12 H 1.090160 0.000000 13 H 1.096928 1.759730 0.000000 14 H 1.096067 1.763385 1.765242 0.000000 15 H 2.693539 2.321337 3.459177 3.457916 0.000000 16 C 5.047978 4.984324 5.732064 5.728015 2.736122 17 H 5.000908 4.702145 5.715550 5.713055 2.383340 18 H 5.724408 5.694851 6.505836 6.258016 3.498426 19 H 5.724408 5.694851 6.262440 6.501577 3.498426 20 H 5.366470 5.839355 5.870690 5.863548 4.268623 21 H 5.146084 6.129723 5.244762 5.231673 5.944306 22 H 5.759250 6.590239 5.875179 6.125669 5.850099 23 H 5.751093 6.581060 6.127077 5.859307 5.838640 16 17 18 19 20 16 C 0.000000 17 H 1.091548 0.000000 18 H 1.094105 1.763166 0.000000 19 H 1.094105 1.763166 1.760546 0.000000 20 H 2.723691 3.779964 2.793644 2.793644 0.000000 21 H 5.957380 6.788801 6.198990 6.202735 3.720815 22 H 5.193412 6.146593 5.452392 5.160318 2.694558 23 H 5.181246 6.134290 5.148263 5.440984 2.683611 21 22 23 21 H 0.000000 22 H 1.756182 0.000000 23 H 1.746624 1.760688 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 -1.004689 2.596059 -0.008293 2 6 0 -0.358302 1.227839 -0.001425 3 6 0 1.032734 1.153359 -0.000122 4 6 0 1.725648 -0.053861 0.002561 5 6 0 0.966235 -1.221488 -0.000713 6 6 0 -0.424498 -1.205832 -0.002023 7 6 0 -1.101705 0.031451 0.004157 8 7 0 -2.487742 0.039521 -0.071890 9 1 0 -3.007379 -0.817731 0.290846 10 1 0 -3.009912 0.894210 0.291065 11 6 0 -1.204075 -2.495074 -0.009794 12 1 0 -0.532847 -3.354083 -0.007153 13 1 0 -1.852309 -2.588571 0.870150 14 1 0 -1.844811 -2.579544 -0.895053 15 1 0 1.471271 -2.182738 0.001232 16 6 0 3.234283 -0.090348 0.008750 17 1 0 3.603344 -1.117611 0.010127 18 1 0 3.653159 0.409510 -0.869744 19 1 0 3.645931 0.409274 0.890787 20 1 0 1.594114 2.084117 0.002307 21 1 0 -2.094282 2.573401 -0.025962 22 1 0 -0.710820 3.174650 0.873320 23 1 0 -0.695051 3.165843 -0.887275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7185675 1.2629550 0.7384709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.9614484541 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= 348 RedAO= T EigKep= 1.07D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.670090455 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32597 -10.20305 -10.17040 -10.16845 -10.16706 Alpha occ. eigenvalues -- -10.16669 -10.16244 -10.15794 -10.15632 -10.15555 Alpha occ. eigenvalues -- -0.91476 -0.83855 -0.78044 -0.76173 -0.70096 Alpha occ. eigenvalues -- -0.67637 -0.66669 -0.58091 -0.56735 -0.51346 Alpha occ. eigenvalues -- -0.51035 -0.44003 -0.43603 -0.43043 -0.41774 Alpha occ. eigenvalues -- -0.41528 -0.40875 -0.40164 -0.40063 -0.38596 Alpha occ. eigenvalues -- -0.36640 -0.35472 -0.33908 -0.32991 -0.30125 Alpha occ. eigenvalues -- -0.23380 -0.19675 Alpha virt. eigenvalues -- -0.01021 -0.00635 0.01145 0.01372 0.01407 Alpha virt. eigenvalues -- 0.03221 0.03466 0.04296 0.04945 0.05529 Alpha virt. eigenvalues -- 0.05750 0.06298 0.06443 0.07885 0.07978 Alpha virt. eigenvalues -- 0.09130 0.09714 0.10092 0.10323 0.11154 Alpha virt. eigenvalues -- 0.12230 0.12893 0.13731 0.14263 0.14700 Alpha virt. eigenvalues -- 0.15278 0.16192 0.16544 0.16994 0.17289 Alpha virt. eigenvalues -- 0.17749 0.18057 0.18670 0.19062 0.19818 Alpha virt. eigenvalues -- 0.20100 0.20816 0.21458 0.21769 0.22142 Alpha virt. eigenvalues -- 0.22577 0.23213 0.23323 0.23778 0.24020 Alpha virt. eigenvalues -- 0.24745 0.25395 0.25783 0.25914 0.26897 Alpha virt. eigenvalues -- 0.27616 0.28339 0.28886 0.29654 0.30390 Alpha virt. eigenvalues -- 0.30821 0.31808 0.33355 0.33645 0.34828 Alpha virt. eigenvalues -- 0.36491 0.39330 0.39658 0.40289 0.40902 Alpha virt. eigenvalues -- 0.42717 0.44602 0.45211 0.47817 0.48327 Alpha virt. eigenvalues -- 0.50621 0.51559 0.52681 0.53245 0.54188 Alpha virt. eigenvalues -- 0.54614 0.55575 0.56379 0.56523 0.57068 Alpha virt. eigenvalues -- 0.58204 0.58341 0.58712 0.60135 0.60872 Alpha virt. eigenvalues -- 0.61490 0.62254 0.62425 0.63328 0.63973 Alpha virt. eigenvalues -- 0.64790 0.65664 0.66436 0.66789 0.67969 Alpha virt. eigenvalues -- 0.68685 0.69821 0.70550 0.71752 0.72915 Alpha virt. eigenvalues -- 0.73176 0.74924 0.75082 0.75461 0.75926 Alpha virt. eigenvalues -- 0.80087 0.80674 0.82155 0.82817 0.84184 Alpha virt. eigenvalues -- 0.85186 0.85883 0.87246 0.87740 0.88217 Alpha virt. eigenvalues -- 0.89448 0.90255 0.91474 0.93866 0.95458 Alpha virt. eigenvalues -- 0.96343 0.98900 0.99660 1.01042 1.03016 Alpha virt. eigenvalues -- 1.03484 1.04420 1.06181 1.09835 1.10950 Alpha virt. eigenvalues -- 1.12440 1.12774 1.15579 1.17252 1.18265 Alpha virt. eigenvalues -- 1.21110 1.22059 1.22431 1.23431 1.24658 Alpha virt. eigenvalues -- 1.26390 1.29619 1.31155 1.32906 1.34097 Alpha virt. eigenvalues -- 1.34232 1.35934 1.36554 1.37485 1.39097 Alpha virt. eigenvalues -- 1.41687 1.42458 1.43562 1.44952 1.46527 Alpha virt. eigenvalues -- 1.47061 1.47819 1.49092 1.53055 1.57524 Alpha virt. eigenvalues -- 1.60301 1.63907 1.65508 1.68048 1.71634 Alpha virt. eigenvalues -- 1.72945 1.74909 1.76780 1.76919 1.78938 Alpha virt. eigenvalues -- 1.82421 1.84921 1.86826 1.87796 1.91090 Alpha virt. eigenvalues -- 1.91717 1.93587 1.95141 1.97352 1.98952 Alpha virt. eigenvalues -- 2.00596 2.02021 2.03321 2.06858 2.16512 Alpha virt. eigenvalues -- 2.17994 2.19644 2.20330 2.21565 2.25553 Alpha virt. eigenvalues -- 2.29849 2.30986 2.32635 2.33587 2.36609 Alpha virt. eigenvalues -- 2.36754 2.37322 2.37502 2.38094 2.40026 Alpha virt. eigenvalues -- 2.43358 2.45851 2.47883 2.51190 2.60199 Alpha virt. eigenvalues -- 2.61060 2.61799 2.63983 2.64684 2.66487 Alpha virt. eigenvalues -- 2.69957 2.70727 2.73478 2.76005 2.78033 Alpha virt. eigenvalues -- 2.80527 2.81545 2.84808 2.89002 2.89979 Alpha virt. eigenvalues -- 2.92490 2.93753 2.94598 2.96653 2.97069 Alpha virt. eigenvalues -- 3.01961 3.09320 3.09908 3.11161 3.14546 Alpha virt. eigenvalues -- 3.18974 3.20766 3.20884 3.23434 3.24008 Alpha virt. eigenvalues -- 3.24578 3.26227 3.29889 3.32582 3.32964 Alpha virt. eigenvalues -- 3.33720 3.37185 3.38815 3.40998 3.42028 Alpha virt. eigenvalues -- 3.43603 3.47737 3.48184 3.48538 3.49730 Alpha virt. eigenvalues -- 3.50572 3.51261 3.54147 3.55710 3.56990 Alpha virt. eigenvalues -- 3.58433 3.61250 3.64995 3.66059 3.66775 Alpha virt. eigenvalues -- 3.69300 3.70110 3.72065 3.72610 3.75638 Alpha virt. eigenvalues -- 3.77746 3.80074 3.82266 3.85381 3.87954 Alpha virt. eigenvalues -- 3.89744 3.94210 3.97874 3.99201 4.00950 Alpha virt. eigenvalues -- 4.04954 4.12139 4.13831 4.16515 4.20349 Alpha virt. eigenvalues -- 4.21228 4.22002 4.22831 4.23014 4.23188 Alpha virt. eigenvalues -- 4.32298 4.36586 4.40306 4.44797 4.64880 Alpha virt. eigenvalues -- 4.71445 4.83405 4.87581 4.90322 5.03826 Alpha virt. eigenvalues -- 5.04361 5.07271 5.14631 5.32259 5.37768 Alpha virt. eigenvalues -- 5.39902 23.66138 23.94091 23.96014 24.02184 Alpha virt. eigenvalues -- 24.15948 24.18271 24.19487 24.22283 24.32294 Alpha virt. eigenvalues -- 35.69030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.770113 0.518431 -0.442490 -0.033859 -0.211562 -0.066788 2 C 0.518431 10.925959 -3.045739 1.183742 -3.084715 1.889095 3 C -0.442490 -3.045739 10.213218 -0.868844 1.214242 -1.172754 4 C -0.033859 1.183742 -0.868844 6.188479 -1.216288 0.791380 5 C -0.211562 -3.084715 1.214242 -1.216288 14.447128 -3.517207 6 C -0.066788 1.889095 -1.172754 0.791380 -3.517207 9.563055 7 C -0.346174 -3.232201 0.441433 -0.457888 -0.965886 -2.390323 8 N 0.001627 -0.155462 0.008786 -0.041348 0.097232 0.075519 9 H 0.024036 0.116597 -0.020663 0.006396 -0.036036 -0.095604 10 H -0.017642 -0.014135 -0.025770 0.005866 -0.040183 0.033782 11 C -0.031519 -0.144275 0.058854 -0.040889 0.097965 -0.077277 12 H -0.000151 -0.006699 0.008223 0.024087 -0.048581 -0.093464 13 H 0.003883 0.062577 -0.018942 0.004422 -0.085660 -0.020181 14 H -0.002903 -0.032330 0.012628 -0.003776 0.083392 0.015173 15 H -0.001429 -0.015789 0.049646 -0.019845 0.288034 -0.030204 16 C -0.019824 -0.155240 -0.107307 -0.090560 0.127996 -0.080615 17 H 0.000166 0.002820 0.021152 -0.091187 -0.041731 0.024299 18 H 0.001445 0.035254 -0.088045 0.008980 -0.014358 0.028431 19 H -0.001908 -0.020159 -0.021549 -0.026455 0.036566 -0.023424 20 H -0.003926 -0.037331 0.252665 -0.011937 0.073816 -0.011673 21 H 0.485826 -0.079053 0.017143 -0.005390 0.007159 0.026161 22 H 0.405429 0.046072 -0.049421 0.018807 -0.009552 -0.002642 23 H 0.361547 -0.097769 0.006526 -0.006201 0.021676 0.001812 7 8 9 10 11 12 1 C -0.346174 0.001627 0.024036 -0.017642 -0.031519 -0.000151 2 C -3.232201 -0.155462 0.116597 -0.014135 -0.144275 -0.006699 3 C 0.441433 0.008786 -0.020663 -0.025770 0.058854 0.008223 4 C -0.457888 -0.041348 0.006396 0.005866 -0.040889 0.024087 5 C -0.965886 0.097232 -0.036036 -0.040183 0.097965 -0.048581 6 C -2.390323 0.075519 -0.095604 0.033782 -0.077277 -0.093464 7 C 14.374150 -0.010146 0.026854 0.024068 -0.319117 0.061007 8 N -0.010146 6.845868 0.339684 0.336199 0.011078 -0.000664 9 H 0.026854 0.339684 0.482955 -0.034205 -0.039722 0.000020 10 H 0.024068 0.336199 -0.034205 0.491290 0.016760 -0.000028 11 C -0.319117 0.011078 -0.039722 0.016760 5.652882 0.425729 12 H 0.061007 -0.000664 0.000020 -0.000028 0.425729 0.551669 13 H 0.002071 -0.007815 0.009825 0.000458 0.397515 -0.023983 14 H -0.149903 0.013611 -0.005449 -0.000029 0.434240 -0.021816 15 H 0.043651 -0.001028 -0.000063 0.000042 0.000092 0.005945 16 C 0.245054 -0.002468 0.000303 0.000040 -0.034609 0.000186 17 H -0.001024 -0.000016 0.000000 -0.000000 -0.000117 -0.000004 18 H -0.006398 0.000064 0.000001 0.000001 0.000253 -0.000001 19 H 0.012558 -0.000111 -0.000001 -0.000001 0.000035 0.000003 20 H 0.062968 -0.001078 0.000036 -0.000045 -0.000729 -0.000000 21 H -0.083025 -0.011405 -0.000093 0.010648 -0.001275 0.000001 22 H -0.046515 0.002587 0.000095 0.000281 0.000679 -0.000001 23 H 0.071094 0.001287 -0.000148 -0.001106 0.000440 -0.000000 13 14 15 16 17 18 1 C 0.003883 -0.002903 -0.001429 -0.019824 0.000166 0.001445 2 C 0.062577 -0.032330 -0.015789 -0.155240 0.002820 0.035254 3 C -0.018942 0.012628 0.049646 -0.107307 0.021152 -0.088045 4 C 0.004422 -0.003776 -0.019845 -0.090560 -0.091187 0.008980 5 C -0.085660 0.083392 0.288034 0.127996 -0.041731 -0.014358 6 C -0.020181 0.015173 -0.030204 -0.080615 0.024299 0.028431 7 C 0.002071 -0.149903 0.043651 0.245054 -0.001024 -0.006398 8 N -0.007815 0.013611 -0.001028 -0.002468 -0.000016 0.000064 9 H 0.009825 -0.005449 -0.000063 0.000303 0.000000 0.000001 10 H 0.000458 -0.000029 0.000042 0.000040 -0.000000 0.000001 11 C 0.397515 0.434240 0.000092 -0.034609 -0.000117 0.000253 12 H -0.023983 -0.021816 0.005945 0.000186 -0.000004 -0.000001 13 H 0.604658 -0.047371 0.000420 -0.000420 0.000000 0.000001 14 H -0.047371 0.557125 0.000124 -0.000038 0.000001 -0.000002 15 H 0.000420 0.000124 0.605854 0.000318 0.005854 0.000178 16 C -0.000420 -0.000038 0.000318 5.402271 0.453418 0.391130 17 H 0.000000 0.000001 0.005854 0.453418 0.568989 -0.026581 18 H 0.000001 -0.000002 0.000178 0.391130 -0.026581 0.580743 19 H -0.000003 0.000000 -0.000050 0.402236 -0.026467 -0.042204 20 H -0.000002 -0.000004 -0.000567 -0.004837 -0.000091 0.001711 21 H -0.000020 0.000009 -0.000006 -0.001100 -0.000001 -0.000001 22 H -0.000002 0.000003 0.000002 -0.000568 0.000001 0.000012 23 H -0.000002 -0.000001 -0.000001 0.001344 0.000001 -0.000047 19 20 21 22 23 1 C -0.001908 -0.003926 0.485826 0.405429 0.361547 2 C -0.020159 -0.037331 -0.079053 0.046072 -0.097769 3 C -0.021549 0.252665 0.017143 -0.049421 0.006526 4 C -0.026455 -0.011937 -0.005390 0.018807 -0.006201 5 C 0.036566 0.073816 0.007159 -0.009552 0.021676 6 C -0.023424 -0.011673 0.026161 -0.002642 0.001812 7 C 0.012558 0.062968 -0.083025 -0.046515 0.071094 8 N -0.000111 -0.001078 -0.011405 0.002587 0.001287 9 H -0.000001 0.000036 -0.000093 0.000095 -0.000148 10 H -0.000001 -0.000045 0.010648 0.000281 -0.001106 11 C 0.000035 -0.000729 -0.001275 0.000679 0.000440 12 H 0.000003 -0.000000 0.000001 -0.000001 -0.000000 13 H -0.000003 -0.000002 -0.000020 -0.000002 -0.000002 14 H 0.000000 -0.000004 0.000009 0.000003 -0.000001 15 H -0.000050 -0.000567 -0.000006 0.000002 -0.000001 16 C 0.402236 -0.004837 -0.001100 -0.000568 0.001344 17 H -0.026467 -0.000091 -0.000001 0.000001 0.000001 18 H -0.042204 0.001711 -0.000001 0.000012 -0.000047 19 H 0.580899 0.001251 0.000002 -0.000034 0.000018 20 H 0.001251 0.605217 0.000149 0.001533 0.000967 21 H 0.000002 0.000149 0.603523 -0.030501 -0.023986 22 H -0.000034 0.001533 -0.030501 0.564842 -0.039001 23 H 0.000018 0.000967 -0.023986 -0.039001 0.562786 Mulliken charges: 1 1 C -0.392327 2 C 1.340352 3 C -0.442994 4 C 0.682308 5 C -1.223444 6 C 1.133448 7 C -1.356310 8 N -0.502000 9 H 0.225183 10 H 0.213709 11 C -0.406994 12 H 0.118523 13 H 0.118570 14 H 0.147315 15 H 0.068821 16 C -0.526708 17 H 0.110516 18 H 0.129433 19 H 0.128797 20 H 0.071907 21 H 0.085233 22 H 0.137896 23 H 0.138765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030433 2 C 1.340352 3 C -0.371087 4 C 0.682308 5 C -1.154623 6 C 1.133448 7 C -1.356310 8 N -0.063108 11 C -0.022585 16 C -0.157961 Electronic spatial extent (au): = 1617.4300 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2233 Y= 0.1264 Z= 0.8724 Tot= 1.5078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6983 YY= -57.1520 ZZ= -65.9644 XY= -0.0094 XZ= -3.1667 YZ= 0.0461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9066 YY= 2.4529 ZZ= -6.3595 XY= -0.0094 XZ= -3.1667 YZ= 0.0461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5930 YYY= -0.1074 ZZZ= 0.3587 XYY= -4.3015 XXY= 0.4467 XXZ= 10.2707 XZZ= -0.6678 YZZ= 1.3865 YYZ= -0.0266 XYZ= -0.2180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1155.6008 YYYY= -933.6478 ZZZZ= -98.5622 XXXY= -2.8076 XXXZ= -33.6470 YYYX= -5.6335 YYYZ= -0.1339 ZZZX= -2.1449 ZZZY= 0.1139 XXYY= -341.9805 XXZZ= -228.5426 YYZZ= -175.1937 XXYZ= 0.5985 YYXZ= -1.4288 ZZXY= 4.3992 N-N= 5.139614484541D+02 E-N=-1.969200014595D+03 KE= 4.036694417132D+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 -0.000307781 0.000912153 -0.000481677 2 6 -0.000688842 0.000700779 0.000035785 3 6 0.000591245 0.000350231 -0.000025979 4 6 -0.000459348 -0.000081641 -0.000359499 5 6 0.000254214 0.000284280 0.000557690 6 6 -0.000376871 0.000524558 -0.000783502 7 6 0.007492908 0.001713059 0.003566157 8 7 -0.053166091 0.024843122 -0.025353024 9 1 0.035850562 -0.013606303 -0.016692751 10 1 0.010106332 -0.013906458 0.038399523 11 6 0.000006992 -0.000816410 0.000458868 12 1 0.000190675 0.000167511 0.000067976 13 1 -0.000152603 -0.000034494 0.000053627 14 1 0.000277409 0.000585403 -0.000313766 15 1 0.000054146 -0.000120717 -0.000026988 16 6 -0.000002894 -0.000113378 0.000163492 17 1 -0.000018649 -0.000008877 -0.000039113 18 1 -0.000081478 0.000047747 -0.000049458 19 1 -0.000090845 -0.000026845 -0.000075070 20 1 -0.000005031 -0.000142932 0.000048530 21 1 0.000112125 -0.000263112 0.000581625 22 1 -0.000083917 -0.000548252 0.000433744 23 1 0.000497744 -0.000459423 -0.000166188 ------------------------------------------------------------------- Cartesian Forces: Max 0.053166091 RMS 0.010553462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041651132 RMS 0.005825229 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00591 0.00646 0.00678 0.01452 0.01522 Eigenvalues --- 0.01556 0.01849 0.01946 0.02013 0.02137 Eigenvalues --- 0.02187 0.02191 0.02198 0.04077 0.06747 Eigenvalues --- 0.07007 0.07058 0.07093 0.07126 0.07138 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23441 0.23479 Eigenvalues --- 0.24929 0.24980 0.25000 0.25000 0.25000 Eigenvalues --- 0.31027 0.31442 0.31691 0.34024 0.34121 Eigenvalues --- 0.34275 0.34343 0.34343 0.34547 0.34634 Eigenvalues --- 0.34794 0.34816 0.35167 0.35297 0.37733 Eigenvalues --- 0.37829 0.41434 0.41991 0.44921 0.45912 Eigenvalues --- 0.46865 0.47054 0.47643 RFO step: Lambda=-1.00355843D-02 EMin= 5.90837286D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01918748 RMS(Int)= 0.00063246 Iteration 2 RMS(Cart)= 0.00061922 RMS(Int)= 0.00026133 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00026132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85960 -0.00037 0.00000 -0.00115 -0.00115 2.85846 R2 2.05975 -0.00034 0.00000 -0.00094 -0.00094 2.05881 R3 2.06868 -0.00064 0.00000 -0.00181 -0.00181 2.06687 R4 2.06416 0.00067 0.00000 0.00187 0.00187 2.06604 R5 2.63244 0.00013 0.00000 0.00026 0.00026 2.63270 R6 2.66178 -0.00027 0.00000 -0.00063 -0.00062 2.66116 R7 2.63040 -0.00027 0.00000 -0.00055 -0.00055 2.62985 R8 2.05404 -0.00003 0.00000 -0.00009 -0.00009 2.05395 R9 2.63213 -0.00022 0.00000 -0.00044 -0.00044 2.63169 R10 2.85177 -0.00017 0.00000 -0.00054 -0.00054 2.85123 R11 2.62827 0.00016 0.00000 0.00034 0.00034 2.62862 R12 2.05196 -0.00002 0.00000 -0.00007 -0.00007 2.05189 R13 2.66546 -0.00011 0.00000 -0.00026 -0.00026 2.66520 R14 2.84713 -0.00012 0.00000 -0.00037 -0.00037 2.84676 R15 2.62321 0.00821 0.00000 0.01688 0.01688 2.64009 R16 2.01456 -0.04140 0.00000 -0.10688 -0.10688 1.90768 R17 2.01315 -0.04165 0.00000 -0.10726 -0.10726 1.90589 R18 2.06010 0.00011 0.00000 0.00030 0.00030 2.06041 R19 2.07289 0.00005 0.00000 0.00014 0.00014 2.07304 R20 2.07127 -0.00057 0.00000 -0.00163 -0.00163 2.06964 R21 2.06273 -0.00004 0.00000 -0.00010 -0.00010 2.06262 R22 2.06756 -0.00007 0.00000 -0.00020 -0.00020 2.06736 R23 2.06756 -0.00005 0.00000 -0.00015 -0.00015 2.06741 A1 1.99137 -0.00058 0.00000 -0.00322 -0.00322 1.98815 A2 1.93860 -0.00015 0.00000 -0.00072 -0.00072 1.93788 A3 1.93286 -0.00000 0.00000 -0.00035 -0.00036 1.93251 A4 1.86753 0.00052 0.00000 0.00366 0.00366 1.87119 A5 1.85581 0.00026 0.00000 0.00126 0.00126 1.85707 A6 1.87157 0.00001 0.00000 -0.00031 -0.00031 1.87127 A7 2.06564 -0.00019 0.00000 -0.00071 -0.00071 2.06492 A8 2.14427 -0.00001 0.00000 -0.00003 -0.00004 2.14423 A9 2.07328 0.00020 0.00000 0.00074 0.00074 2.07402 A10 2.14535 -0.00028 0.00000 -0.00117 -0.00118 2.14418 A11 2.06003 0.00018 0.00000 0.00082 0.00082 2.06085 A12 2.07780 0.00010 0.00000 0.00037 0.00036 2.07816 A13 2.04387 0.00030 0.00000 0.00123 0.00123 2.04510 A14 2.11604 -0.00012 0.00000 -0.00050 -0.00050 2.11555 A15 2.12327 -0.00018 0.00000 -0.00074 -0.00074 2.12253 A16 2.13619 -0.00019 0.00000 -0.00077 -0.00077 2.13542 A17 2.08118 0.00004 0.00000 0.00006 0.00005 2.08123 A18 2.06581 0.00015 0.00000 0.00072 0.00072 2.06653 A19 2.08284 0.00006 0.00000 0.00020 0.00021 2.08304 A20 2.10339 -0.00060 0.00000 -0.00231 -0.00231 2.10108 A21 2.09696 0.00054 0.00000 0.00210 0.00210 2.09906 A22 2.08478 -0.00009 0.00000 -0.00020 -0.00021 2.08458 A23 2.11978 -0.00016 0.00000 -0.00036 -0.00038 2.11940 A24 2.07630 0.00027 0.00000 0.00130 0.00127 2.07757 A25 2.05260 -0.00630 0.00000 -0.04499 -0.04617 2.00644 A26 2.06623 -0.00640 0.00000 -0.04548 -0.04665 2.01958 A27 1.86533 0.00749 0.00000 0.03305 0.03127 1.89660 A28 1.93443 -0.00016 0.00000 -0.00055 -0.00055 1.93388 A29 1.95474 0.00024 0.00000 0.00101 0.00101 1.95575 A30 1.95259 -0.00030 0.00000 -0.00180 -0.00180 1.95080 A31 1.86999 -0.00002 0.00000 -0.00008 -0.00008 1.86992 A32 1.87671 0.00038 0.00000 0.00295 0.00295 1.87966 A33 1.87117 -0.00011 0.00000 -0.00140 -0.00140 1.86976 A34 1.93988 0.00003 0.00000 0.00030 0.00030 1.94019 A35 1.94808 -0.00009 0.00000 -0.00057 -0.00057 1.94750 A36 1.94808 -0.00013 0.00000 -0.00086 -0.00086 1.94721 A37 1.87709 0.00006 0.00000 0.00048 0.00048 1.87757 A38 1.87709 0.00008 0.00000 0.00059 0.00059 1.87768 A39 1.86987 0.00007 0.00000 0.00015 0.00015 1.87001 D1 3.12448 -0.00022 0.00000 -0.00855 -0.00855 3.11593 D2 -0.01752 -0.00009 0.00000 -0.00329 -0.00329 -0.02081 D3 -1.04619 -0.00006 0.00000 -0.00661 -0.00661 -1.05280 D4 2.09500 0.00006 0.00000 -0.00136 -0.00136 2.09365 D5 1.03150 -0.00015 0.00000 -0.00769 -0.00769 1.02381 D6 -2.11050 -0.00002 0.00000 -0.00243 -0.00243 -2.11293 D7 -3.13863 0.00017 0.00000 0.00607 0.00607 -3.13256 D8 0.00669 -0.00000 0.00000 0.00056 0.00056 0.00725 D9 0.00335 0.00005 0.00000 0.00103 0.00103 0.00437 D10 -3.13452 -0.00013 0.00000 -0.00448 -0.00448 -3.13900 D11 3.13148 -0.00008 0.00000 -0.00317 -0.00318 3.12830 D12 0.06385 -0.00044 0.00000 -0.01510 -0.01509 0.04876 D13 -0.01052 0.00005 0.00000 0.00211 0.00210 -0.00841 D14 -3.07814 -0.00031 0.00000 -0.00982 -0.00981 -3.08795 D15 0.00376 -0.00010 0.00000 -0.00283 -0.00283 0.00093 D16 -3.13783 -0.00013 0.00000 -0.00415 -0.00415 3.14120 D17 3.14159 0.00008 0.00000 0.00273 0.00273 -3.13886 D18 0.00000 0.00005 0.00000 0.00141 0.00141 0.00141 D19 -0.00374 0.00005 0.00000 0.00154 0.00154 -0.00220 D20 3.14159 -0.00005 0.00000 -0.00160 -0.00159 3.14000 D21 3.13785 0.00009 0.00000 0.00287 0.00287 3.14072 D22 -0.00000 -0.00001 0.00000 -0.00027 -0.00026 -0.00026 D23 3.14159 0.00002 0.00000 0.00075 0.00074 -3.14085 D24 -1.04600 0.00005 0.00000 0.00117 0.00117 -1.04483 D25 1.04600 -0.00001 0.00000 0.00037 0.00037 1.04637 D26 0.00000 -0.00002 0.00000 -0.00064 -0.00064 -0.00064 D27 2.09559 0.00002 0.00000 -0.00022 -0.00021 2.09538 D28 -2.09559 -0.00005 0.00000 -0.00101 -0.00101 -2.09660 D29 -0.00337 0.00003 0.00000 0.00148 0.00148 -0.00189 D30 3.13835 -0.00007 0.00000 -0.00278 -0.00277 3.13558 D31 3.13451 0.00013 0.00000 0.00459 0.00459 3.13910 D32 -0.00696 0.00003 0.00000 0.00033 0.00034 -0.00662 D33 0.01057 -0.00009 0.00000 -0.00332 -0.00332 0.00725 D34 3.08005 0.00025 0.00000 0.00824 0.00824 3.08829 D35 -3.13115 0.00002 0.00000 0.00092 0.00093 -3.13022 D36 -0.06167 0.00035 0.00000 0.01248 0.01249 -0.04918 D37 0.00650 0.00005 0.00000 -0.00037 -0.00037 0.00613 D38 2.09384 0.00007 0.00000 -0.00017 -0.00017 2.09367 D39 -2.08793 -0.00012 0.00000 -0.00253 -0.00253 -2.09046 D40 -3.13497 -0.00005 0.00000 -0.00466 -0.00466 -3.13963 D41 -1.04763 -0.00004 0.00000 -0.00446 -0.00446 -1.05209 D42 1.05379 -0.00023 0.00000 -0.00682 -0.00682 1.04697 D43 -2.75381 0.00146 0.00000 0.03090 0.03029 -2.72352 D44 -0.46891 -0.00116 0.00000 -0.02076 -0.02015 -0.48907 D45 0.46140 0.00112 0.00000 0.01909 0.01849 0.47988 D46 2.74629 -0.00151 0.00000 -0.03256 -0.03196 2.71433 Item Value Threshold Converged? Maximum Force 0.041651 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.123212 0.001800 NO RMS Displacement 0.019073 0.001200 NO Predicted change in Energy=-5.171303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004170 -0.006479 -0.001551 2 6 0 -0.004717 0.000328 1.511065 3 6 0 1.221564 0.004273 2.172222 4 6 0 1.331273 0.000045 3.559541 5 6 0 0.146394 -0.009650 4.291245 6 6 0 -1.104333 -0.012431 3.682502 7 6 0 -1.187941 -0.002917 2.274650 8 7 0 -2.445351 -0.070844 1.669567 9 1 0 -3.204214 0.302044 2.221085 10 1 0 -2.504220 0.312449 0.738544 11 6 0 -2.358060 -0.030837 4.517480 12 1 0 -2.115369 -0.034263 5.580441 13 1 0 -2.988945 0.847389 4.332766 14 1 0 -2.969531 -0.916087 4.312754 15 1 0 0.192845 -0.014702 5.376052 16 6 0 2.679296 0.004046 4.237268 17 1 0 2.574196 -0.000918 5.323677 18 1 0 3.272376 -0.872029 3.958725 19 1 0 3.263291 0.888429 3.965763 20 1 0 2.126957 0.009233 1.570890 21 1 0 -0.999622 -0.034814 -0.443399 22 1 0 0.500746 0.879097 -0.397896 23 1 0 0.528512 -0.881147 -0.384321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512631 0.000000 3 C 2.495562 1.393166 0.000000 4 C 3.803265 2.445634 1.391656 0.000000 5 C 4.295436 2.784301 2.376224 1.392631 0.000000 6 C 3.844820 2.434021 2.773269 2.438739 1.391004 7 C 2.565622 1.408223 2.411692 2.827966 2.418088 8 N 2.959078 2.446811 3.701969 4.223733 3.687015 9 H 3.908399 3.291192 4.436054 4.738492 3.950859 10 H 2.626729 2.634715 4.003982 4.771438 4.444230 11 C 5.095393 3.818079 4.279623 3.811794 2.514741 12 H 5.967962 4.584307 4.769965 3.995566 2.603498 13 H 5.331442 4.193463 4.806994 4.469916 3.250630 14 H 5.313565 4.180837 4.795229 4.461338 3.245162 15 H 5.381216 3.870062 3.364989 2.143816 1.085813 16 C 5.016840 3.825718 2.527725 1.508806 2.533514 17 H 5.916591 4.602913 3.429476 2.158017 2.638222 18 H 5.212361 4.182270 2.857503 2.165120 3.259759 19 H 5.216966 4.182600 2.857826 2.164933 3.259990 20 H 2.648494 2.132532 1.086905 2.141946 3.365014 21 H 1.089476 2.193399 3.431716 4.632258 4.871430 22 H 1.093743 2.161448 2.808986 4.138093 4.785757 23 H 1.093301 2.157271 2.792884 4.120069 4.771418 6 7 8 9 10 6 C 0.000000 7 C 1.410365 0.000000 8 N 2.419432 1.397076 0.000000 9 H 2.577622 2.039909 1.009501 0.000000 10 H 3.275991 2.047356 1.008554 1.639521 0.000000 11 C 1.506439 2.529870 2.849532 2.469861 3.797310 12 H 2.150545 3.433564 3.924942 3.547388 4.869844 13 H 2.171152 2.863997 2.869021 2.191561 3.665999 14 H 2.166282 2.856888 2.824118 2.431871 3.807990 15 H 2.133257 3.394908 4.549864 4.646950 5.374724 16 C 3.824118 4.336754 5.732426 6.226515 6.261391 17 H 4.028047 4.842546 6.209128 6.565660 6.849230 18 H 4.468868 4.846225 6.210841 6.807647 6.718751 19 H 4.468548 4.844360 6.227465 6.724312 6.634069 20 H 3.860131 3.388802 4.574074 5.378651 4.715140 21 H 4.127290 2.724752 2.560479 3.474647 1.944581 22 H 4.474455 3.282090 3.722402 4.573705 3.262270 23 H 4.467650 3.284452 3.703904 4.703331 3.447167 11 12 13 14 15 11 C 0.000000 12 H 1.090320 0.000000 13 H 1.097004 1.759869 0.000000 14 H 1.095207 1.764721 1.763697 0.000000 15 H 2.691565 2.317327 3.457663 3.455968 0.000000 16 C 5.045264 4.979397 5.731432 5.723774 2.734890 17 H 4.997800 4.696707 5.714024 5.708976 2.381967 18 H 5.720282 5.688551 6.503880 6.252094 3.496761 19 H 5.722677 5.691092 6.263133 6.498057 3.497456 20 H 5.366505 5.837441 5.873919 5.860736 4.268562 21 H 5.143509 6.126299 5.248566 5.222851 5.940403 22 H 5.758617 6.589294 5.878615 6.120108 5.850825 23 H 5.751780 6.579187 6.132801 5.856623 5.834834 16 17 18 19 20 16 C 0.000000 17 H 1.091493 0.000000 18 H 1.094001 1.763344 0.000000 19 H 1.094028 1.763440 1.760495 0.000000 20 H 2.722990 3.779357 2.791122 2.792786 0.000000 21 H 5.953536 6.784725 6.191090 6.202057 3.719516 22 H 5.195819 6.148985 5.452387 5.164616 2.697656 23 H 5.173830 6.127060 5.137209 5.434487 2.677808 21 22 23 21 H 0.000000 22 H 1.757387 0.000000 23 H 1.747845 1.760516 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 -1.007015 2.594599 -0.013829 2 6 0 -0.360192 1.227302 -0.000787 3 6 0 1.031066 1.154544 0.003391 4 6 0 1.723916 -0.052379 0.004659 5 6 0 0.966145 -1.220791 0.000389 6 6 0 -0.424776 -1.205862 -0.002359 7 6 0 -1.102824 0.030813 0.001522 8 7 0 -2.498225 0.039276 -0.066343 9 1 0 -2.948042 -0.782219 0.310358 10 1 0 -2.949829 0.857299 0.313228 11 6 0 -1.200577 -2.497116 -0.014774 12 1 0 -0.526343 -3.353974 -0.014311 13 1 0 -1.849757 -2.596118 0.863964 14 1 0 -1.840904 -2.577826 -0.899616 15 1 0 1.472365 -2.181380 -0.000286 16 6 0 3.232296 -0.088014 0.008713 17 1 0 3.602230 -1.114905 0.008441 18 1 0 3.649060 0.413509 -0.869706 19 1 0 3.643989 0.411350 0.890780 20 1 0 1.592027 2.085502 0.004032 21 1 0 -2.095799 2.567815 -0.041962 22 1 0 -0.720219 3.172957 0.869077 23 1 0 -0.689443 3.164481 -0.891149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7191861 1.2639340 0.7389530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.5118770077 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= 348 RedAO= T EigKep= 1.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000118 -0.000415 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.675487051 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0046 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 -0.000287963 0.000114490 -0.000381856 2 6 -0.001018674 0.000036055 0.000716304 3 6 0.000504509 0.000036554 0.000038576 4 6 -0.000290765 0.000014859 -0.000264008 5 6 0.000153992 0.000151380 0.000419125 6 6 -0.000027674 0.000070527 -0.001444703 7 6 0.007022537 0.000137443 0.003442567 8 7 -0.008653056 0.001629494 -0.004117794 9 1 0.000467714 -0.001022074 0.002523943 10 1 0.002405555 -0.000785362 -0.001236263 11 6 -0.000220716 -0.000262316 0.000225293 12 1 -0.000005994 0.000069966 -0.000087890 13 1 -0.000066788 -0.000013200 0.000129482 14 1 -0.000040163 0.000142452 -0.000214843 15 1 0.000046996 -0.000022205 -0.000031533 16 6 0.000098466 -0.000008489 0.000145457 17 1 0.000003671 -0.000001319 -0.000029913 18 1 -0.000041244 0.000018000 -0.000032387 19 1 -0.000019077 -0.000016812 -0.000023092 20 1 0.000003551 -0.000021227 0.000046205 21 1 -0.000140294 -0.000258036 0.000085572 22 1 -0.000020358 -0.000060707 0.000039852 23 1 0.000125776 0.000050525 0.000051906 ------------------------------------------------------------------- Cartesian Forces: Max 0.008653056 RMS 0.001597973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006436384 RMS 0.000773429 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.40D-03 DEPred=-5.17D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.3886D-01 Trust test= 1.04D+00 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.00646 0.00678 0.01452 0.01523 Eigenvalues --- 0.01556 0.01849 0.01942 0.02012 0.02137 Eigenvalues --- 0.02188 0.02191 0.02198 0.04712 0.06768 Eigenvalues --- 0.07016 0.07067 0.07094 0.07137 0.07139 Eigenvalues --- 0.15159 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.23441 0.23472 Eigenvalues --- 0.24947 0.24985 0.24994 0.25000 0.25004 Eigenvalues --- 0.31027 0.31442 0.31688 0.34024 0.34120 Eigenvalues --- 0.34274 0.34342 0.34343 0.34547 0.34634 Eigenvalues --- 0.34794 0.34816 0.35167 0.35297 0.37776 Eigenvalues --- 0.38643 0.41715 0.42004 0.44921 0.45926 Eigenvalues --- 0.46867 0.47055 0.48661 RFO step: Lambda=-2.65233279D-04 EMin= 5.90581535D-03 Quartic linear search produced a step of 0.01705. Iteration 1 RMS(Cart)= 0.00930900 RMS(Int)= 0.00007641 Iteration 2 RMS(Cart)= 0.00007641 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 0.00021 -0.00002 0.00067 0.00065 2.85911 R2 2.05881 0.00010 -0.00002 0.00029 0.00027 2.05908 R3 2.06687 -0.00007 -0.00003 -0.00023 -0.00026 2.06662 R4 2.06604 0.00000 0.00003 0.00002 0.00005 2.06609 R5 2.63270 0.00028 0.00000 0.00062 0.00062 2.63332 R6 2.66116 -0.00120 -0.00001 -0.00290 -0.00291 2.65825 R7 2.62985 -0.00004 -0.00001 0.00004 0.00003 2.62988 R8 2.05395 -0.00002 -0.00000 -0.00007 -0.00007 2.05388 R9 2.63169 0.00007 -0.00001 0.00028 0.00028 2.63197 R10 2.85123 0.00006 -0.00001 0.00021 0.00020 2.85143 R11 2.62862 0.00025 0.00001 0.00054 0.00054 2.62916 R12 2.05189 -0.00003 -0.00000 -0.00009 -0.00009 2.05180 R13 2.66520 -0.00120 -0.00000 -0.00291 -0.00291 2.66229 R14 2.84676 0.00031 -0.00001 0.00098 0.00098 2.84773 R15 2.64009 0.00644 0.00029 0.01383 0.01412 2.65421 R16 1.90768 0.00065 -0.00182 0.00120 -0.00062 1.90706 R17 1.90589 0.00070 -0.00183 0.00133 -0.00050 1.90540 R18 2.06041 -0.00009 0.00001 -0.00025 -0.00025 2.06016 R19 2.07304 0.00001 0.00000 0.00002 0.00002 2.07306 R20 2.06964 -0.00005 -0.00003 -0.00017 -0.00019 2.06945 R21 2.06262 -0.00003 -0.00000 -0.00009 -0.00009 2.06253 R22 2.06736 -0.00003 -0.00000 -0.00008 -0.00009 2.06727 R23 2.06741 -0.00002 -0.00000 -0.00005 -0.00006 2.06736 A1 1.98815 -0.00016 -0.00005 -0.00091 -0.00097 1.98718 A2 1.93788 0.00006 -0.00001 0.00065 0.00064 1.93852 A3 1.93251 -0.00009 -0.00001 -0.00098 -0.00098 1.93153 A4 1.87119 0.00016 0.00006 0.00174 0.00180 1.87299 A5 1.85707 0.00006 0.00002 -0.00013 -0.00011 1.85696 A6 1.87127 -0.00002 -0.00001 -0.00031 -0.00032 1.87095 A7 2.06492 0.00047 -0.00001 0.00200 0.00199 2.06691 A8 2.14423 -0.00057 -0.00000 -0.00222 -0.00222 2.14201 A9 2.07402 0.00010 0.00001 0.00020 0.00022 2.07424 A10 2.14418 -0.00036 -0.00002 -0.00136 -0.00138 2.14279 A11 2.06085 0.00022 0.00001 0.00094 0.00095 2.06180 A12 2.07816 0.00014 0.00001 0.00042 0.00042 2.07858 A13 2.04510 0.00005 0.00002 0.00074 0.00076 2.04586 A14 2.11555 -0.00003 -0.00001 -0.00037 -0.00038 2.11517 A15 2.12253 -0.00003 -0.00001 -0.00037 -0.00038 2.12215 A16 2.13542 -0.00028 -0.00001 -0.00099 -0.00101 2.13441 A17 2.08123 0.00009 0.00000 0.00018 0.00018 2.08141 A18 2.06653 0.00019 0.00001 0.00081 0.00082 2.06736 A19 2.08304 0.00001 0.00000 -0.00016 -0.00016 2.08289 A20 2.10108 0.00021 -0.00004 0.00094 0.00090 2.10198 A21 2.09906 -0.00022 0.00004 -0.00079 -0.00075 2.09830 A22 2.08458 0.00047 -0.00000 0.00154 0.00154 2.08611 A23 2.11940 -0.00043 -0.00001 -0.00143 -0.00144 2.11795 A24 2.07757 -0.00004 0.00002 0.00018 0.00019 2.07777 A25 2.00644 -0.00162 -0.00079 -0.00637 -0.00717 1.99927 A26 2.01958 -0.00199 -0.00080 -0.00874 -0.00955 2.01003 A27 1.89660 0.00308 0.00053 0.02559 0.02610 1.92270 A28 1.93388 -0.00000 -0.00001 0.00020 0.00019 1.93406 A29 1.95575 0.00017 0.00002 0.00084 0.00086 1.95660 A30 1.95080 -0.00012 -0.00003 -0.00075 -0.00078 1.95002 A31 1.86992 -0.00010 -0.00000 -0.00074 -0.00074 1.86918 A32 1.87966 0.00015 0.00005 0.00146 0.00151 1.88117 A33 1.86976 -0.00010 -0.00002 -0.00102 -0.00105 1.86872 A34 1.94019 0.00003 0.00001 0.00026 0.00027 1.94045 A35 1.94750 -0.00006 -0.00001 -0.00048 -0.00049 1.94702 A36 1.94721 -0.00003 -0.00001 -0.00019 -0.00020 1.94701 A37 1.87757 0.00003 0.00001 0.00022 0.00023 1.87780 A38 1.87768 0.00002 0.00001 0.00024 0.00025 1.87793 A39 1.87001 0.00002 0.00000 -0.00003 -0.00003 1.86999 D1 3.11593 -0.00022 -0.00015 -0.02137 -0.02152 3.09441 D2 -0.02081 -0.00018 -0.00006 -0.01851 -0.01857 -0.03938 D3 -1.05280 -0.00008 -0.00011 -0.01926 -0.01937 -1.07218 D4 2.09365 -0.00003 -0.00002 -0.01640 -0.01642 2.07722 D5 1.02381 -0.00012 -0.00013 -0.01986 -0.01999 1.00381 D6 -2.11293 -0.00008 -0.00004 -0.01700 -0.01705 -2.12998 D7 -3.13256 0.00011 0.00010 0.00517 0.00528 -3.12729 D8 0.00725 0.00005 0.00001 0.00267 0.00268 0.00993 D9 0.00437 0.00006 0.00002 0.00242 0.00244 0.00681 D10 -3.13900 0.00000 -0.00008 -0.00008 -0.00016 -3.13916 D11 3.12830 -0.00014 -0.00005 -0.00709 -0.00714 3.12116 D12 0.04876 -0.00025 -0.00026 -0.01255 -0.01281 0.03595 D13 -0.00841 -0.00009 0.00004 -0.00422 -0.00418 -0.01259 D14 -3.08795 -0.00021 -0.00017 -0.00968 -0.00985 -3.09780 D15 0.00093 -0.00000 -0.00005 0.00051 0.00046 0.00140 D16 3.14120 -0.00003 -0.00007 -0.00159 -0.00166 3.13954 D17 -3.13886 0.00006 0.00005 0.00303 0.00308 -3.13578 D18 0.00141 0.00003 0.00002 0.00093 0.00096 0.00237 D19 -0.00220 -0.00003 0.00003 -0.00167 -0.00164 -0.00385 D20 3.14000 -0.00004 -0.00003 -0.00205 -0.00207 3.13793 D21 3.14072 0.00000 0.00005 0.00044 0.00049 3.14121 D22 -0.00026 -0.00001 -0.00000 0.00006 0.00006 -0.00021 D23 -3.14085 0.00002 0.00001 0.00119 0.00120 -3.13965 D24 -1.04483 0.00003 0.00002 0.00133 0.00135 -1.04348 D25 1.04637 -0.00000 0.00001 0.00084 0.00084 1.04722 D26 -0.00064 -0.00001 -0.00001 -0.00100 -0.00101 -0.00165 D27 2.09538 -0.00000 -0.00000 -0.00086 -0.00086 2.09452 D28 -2.09660 -0.00004 -0.00002 -0.00135 -0.00137 -2.09797 D29 -0.00189 -0.00000 0.00003 -0.00014 -0.00012 -0.00201 D30 3.13558 -0.00002 -0.00005 -0.00102 -0.00107 3.13451 D31 3.13910 0.00001 0.00008 0.00023 0.00031 3.13941 D32 -0.00662 -0.00001 0.00001 -0.00065 -0.00064 -0.00726 D33 0.00725 0.00007 -0.00006 0.00314 0.00308 0.01033 D34 3.08829 0.00016 0.00014 0.00841 0.00856 3.09684 D35 -3.13022 0.00008 0.00002 0.00401 0.00402 -3.12620 D36 -0.04918 0.00018 0.00021 0.00928 0.00950 -0.03968 D37 0.00613 -0.00002 -0.00001 -0.00918 -0.00919 -0.00306 D38 2.09367 -0.00004 -0.00000 -0.00942 -0.00943 2.08424 D39 -2.09046 -0.00013 -0.00004 -0.01067 -0.01072 -2.10118 D40 -3.13963 -0.00004 -0.00008 -0.01007 -0.01015 3.13341 D41 -1.05209 -0.00006 -0.00008 -0.01031 -0.01038 -1.06247 D42 1.04697 -0.00015 -0.00012 -0.01156 -0.01167 1.03529 D43 -2.72352 -0.00051 0.00052 -0.01242 -0.01191 -2.73542 D44 -0.48907 0.00051 -0.00034 0.01059 0.01025 -0.47882 D45 0.47988 -0.00065 0.00032 -0.01791 -0.01760 0.46229 D46 2.71433 0.00038 -0.00054 0.00510 0.00456 2.71890 Item Value Threshold Converged? Maximum Force 0.006436 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.052437 0.001800 NO RMS Displacement 0.009302 0.001200 NO Predicted change in Energy=-1.368751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007563 -0.012374 -0.000623 2 6 0 -0.003872 0.001350 1.512284 3 6 0 1.223235 0.006371 2.172594 4 6 0 1.332166 0.002132 3.559989 5 6 0 0.147316 -0.009273 4.291993 6 6 0 -1.103177 -0.011762 3.682117 7 6 0 -1.185352 -0.000025 2.275742 8 7 0 -2.449329 -0.057530 1.665976 9 1 0 -3.203308 0.307636 2.228645 10 1 0 -2.493800 0.325622 0.734381 11 6 0 -2.358739 -0.033447 4.515191 12 1 0 -2.117996 -0.048642 5.578359 13 1 0 -2.986222 0.849011 4.339198 14 1 0 -2.973640 -0.913426 4.298890 15 1 0 0.193794 -0.016347 5.376742 16 6 0 2.680164 0.005169 4.238003 17 1 0 2.575165 -0.000881 5.324368 18 1 0 3.272752 -0.870797 3.958257 19 1 0 3.264345 0.889577 3.967102 20 1 0 2.128686 0.009718 1.571403 21 1 0 -1.004083 -0.062563 -0.438461 22 1 0 0.480202 0.879871 -0.403066 23 1 0 0.540234 -0.879177 -0.380011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512973 0.000000 3 C 2.497617 1.393494 0.000000 4 C 3.804345 2.445014 1.391671 0.000000 5 C 4.295410 2.783838 2.376909 1.392777 0.000000 6 C 3.842258 2.432451 2.773298 2.438443 1.391291 7 C 2.563040 1.406686 2.410803 2.826162 2.416891 8 N 2.956655 2.450989 3.707893 4.229722 3.693353 9 H 3.909581 3.292928 4.437137 4.736701 3.947724 10 H 2.614545 2.628693 3.998341 4.767256 4.443451 11 C 5.091272 3.816289 4.280173 3.812670 2.516091 12 H 5.964921 4.583119 4.771381 3.997501 2.605365 13 H 5.333708 4.195758 4.808715 4.469099 3.249299 14 H 5.300502 4.173908 4.793842 4.463652 3.249294 15 H 5.381135 3.869551 3.365536 2.144021 1.085767 16 C 5.018977 3.825390 2.527559 1.508910 2.533464 17 H 5.918289 4.602545 3.429496 2.158260 2.638241 18 H 5.212493 4.180872 2.856315 2.164831 3.259133 19 H 5.221277 4.182860 2.857698 2.164859 3.260269 20 H 2.652417 2.133394 1.086869 2.142189 3.365679 21 H 1.089621 2.193151 3.432682 4.631398 4.868856 22 H 1.093607 2.162103 2.819419 4.147538 4.790091 23 H 1.093327 2.156886 2.786840 4.114299 4.768515 6 7 8 9 10 6 C 0.000000 7 C 1.408823 0.000000 8 N 2.424673 1.404549 0.000000 9 H 2.573936 2.041818 1.009171 0.000000 10 H 3.276707 2.047896 1.008292 1.654252 0.000000 11 C 1.506956 2.528456 2.850757 2.461287 3.800224 12 H 2.151035 3.432123 3.926398 3.539127 4.872928 13 H 2.172221 2.867377 2.873358 2.189669 3.675748 14 H 2.166112 2.850510 2.817747 2.414468 3.804104 15 H 2.133989 3.393894 4.556048 4.642821 5.375093 16 C 3.823999 4.335056 5.738549 6.224488 6.256833 17 H 4.028313 4.841034 6.215511 6.562731 6.846093 18 H 4.467992 4.843944 6.217569 6.805852 6.714009 19 H 4.468655 4.842716 6.232035 6.722457 6.627576 20 H 3.860118 3.388072 4.579485 5.380603 4.708267 21 H 4.122082 2.720968 2.552923 3.476649 1.935330 22 H 4.471109 3.274797 3.706994 4.563069 3.231976 23 H 4.467000 3.286879 3.714654 4.714628 3.449460 11 12 13 14 15 11 C 0.000000 12 H 1.090189 0.000000 13 H 1.097015 1.759295 0.000000 14 H 1.095105 1.765509 1.762943 0.000000 15 H 2.694065 2.320789 3.455119 3.463980 0.000000 16 C 5.046668 4.982146 5.729768 5.728265 2.734817 17 H 4.999923 4.700271 5.711559 5.716081 2.381997 18 H 5.720578 5.688658 6.502124 6.255818 3.496022 19 H 5.724635 5.696139 6.261765 6.501797 3.498009 20 H 5.367004 5.838956 5.876001 5.858764 4.269086 21 H 5.135622 6.119078 5.252225 5.200540 5.937477 22 H 5.751781 6.587124 5.874191 6.103550 5.855887 23 H 5.751722 6.577092 6.139500 5.851546 5.831355 16 17 18 19 20 16 C 0.000000 17 H 1.091444 0.000000 18 H 1.093954 1.763418 0.000000 19 H 1.093999 1.763535 1.760416 0.000000 20 H 2.723032 3.779444 2.789491 2.793428 0.000000 21 H 5.953787 6.784174 6.186735 6.207659 3.722771 22 H 5.210034 6.161825 5.466654 5.181690 2.715362 23 H 5.165986 6.119827 5.127113 5.426477 2.668582 21 22 23 21 H 0.000000 22 H 1.758561 0.000000 23 H 1.747911 1.760223 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 -1.012029 2.591260 -0.020530 2 6 0 -0.360003 1.226139 -0.000704 3 6 0 1.031701 1.155787 0.005383 4 6 0 1.724995 -0.050898 0.006603 5 6 0 0.968462 -1.220274 -0.000305 6 6 0 -0.422746 -1.205502 -0.003626 7 6 0 -1.100011 0.029835 0.002541 8 7 0 -2.503322 0.038494 -0.055778 9 1 0 -2.943418 -0.791573 0.312637 10 1 0 -2.943157 0.862641 0.323667 11 6 0 -1.199818 -2.496547 -0.020313 12 1 0 -0.526459 -3.353853 -0.031530 13 1 0 -1.842644 -2.602893 0.862243 14 1 0 -1.847584 -2.568495 -0.900357 15 1 0 1.475569 -2.180339 -0.003060 16 6 0 3.233505 -0.085417 0.010621 17 1 0 3.604459 -1.111887 0.009093 18 1 0 3.649392 0.417710 -0.867238 19 1 0 3.644614 0.413517 0.893166 20 1 0 1.591916 2.087153 0.005125 21 1 0 -2.100003 2.559310 -0.071188 22 1 0 -0.744430 3.167721 0.869447 23 1 0 -0.679336 3.165237 -0.889570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7211783 1.2621409 0.7387006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.4224133866 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= 348 RedAO= T EigKep= 1.04D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000116 0.000046 -0.000441 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.675661858 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0046 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 -0.000052290 0.000122314 -0.000187590 2 6 -0.000429022 -0.000236939 -0.000015522 3 6 0.000146307 -0.000159351 -0.000047008 4 6 -0.000205759 0.000034253 -0.000081153 5 6 0.000067520 0.000089301 0.000161486 6 6 -0.000363574 0.000003927 -0.000525485 7 6 0.002096795 0.000273000 0.001165799 8 7 -0.001862058 0.000106820 -0.000980198 9 1 -0.000021833 -0.000148882 0.000649777 10 1 0.000454124 0.000035711 -0.000357681 11 6 -0.000041810 -0.000110162 0.000146224 12 1 -0.000015439 -0.000034965 -0.000009989 13 1 0.000035240 0.000079640 0.000049887 14 1 0.000031603 0.000031430 -0.000056258 15 1 0.000013037 -0.000025912 -0.000026436 16 6 0.000060790 0.000029225 0.000059327 17 1 -0.000002233 0.000001275 -0.000014431 18 1 -0.000014399 0.000000902 -0.000011353 19 1 -0.000006516 -0.000003107 -0.000005546 20 1 -0.000021803 -0.000019003 0.000023270 21 1 0.000081110 -0.000288401 0.000058646 22 1 -0.000067551 0.000088729 -0.000079025 23 1 0.000117760 0.000130195 0.000083259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096795 RMS 0.000418808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585666 RMS 0.000200757 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-04 DEPred=-1.37D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 8.4853D-01 2.1256D-01 Trust test= 1.28D+00 RLast= 7.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00484 0.00646 0.00673 0.01455 0.01523 Eigenvalues --- 0.01554 0.01819 0.01924 0.01991 0.02135 Eigenvalues --- 0.02188 0.02191 0.02198 0.04733 0.06743 Eigenvalues --- 0.07022 0.07071 0.07093 0.07136 0.07143 Eigenvalues --- 0.14475 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16085 0.23445 0.23446 Eigenvalues --- 0.24884 0.24963 0.24999 0.25000 0.25414 Eigenvalues --- 0.31013 0.31440 0.31687 0.34024 0.34119 Eigenvalues --- 0.34282 0.34342 0.34343 0.34549 0.34634 Eigenvalues --- 0.34794 0.34826 0.35166 0.35296 0.37779 Eigenvalues --- 0.39335 0.41585 0.42011 0.44853 0.45245 Eigenvalues --- 0.45955 0.46879 0.47055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.86246558D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44593 -1.44593 Iteration 1 RMS(Cart)= 0.01614081 RMS(Int)= 0.00030823 Iteration 2 RMS(Cart)= 0.00031936 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85911 0.00012 0.00094 -0.00025 0.00068 2.85979 R2 2.05908 -0.00008 0.00039 -0.00069 -0.00030 2.05878 R3 2.06662 0.00007 -0.00037 0.00059 0.00022 2.06684 R4 2.06609 -0.00007 0.00007 -0.00034 -0.00027 2.06582 R5 2.63332 0.00002 0.00090 -0.00071 0.00019 2.63351 R6 2.65825 -0.00020 -0.00420 0.00293 -0.00127 2.65698 R7 2.62988 0.00002 0.00004 0.00005 0.00009 2.62997 R8 2.05388 -0.00003 -0.00010 -0.00004 -0.00014 2.05374 R9 2.63197 -0.00001 0.00040 -0.00035 0.00005 2.63202 R10 2.85143 0.00005 0.00028 -0.00004 0.00024 2.85167 R11 2.62916 0.00004 0.00078 -0.00056 0.00023 2.62939 R12 2.05180 -0.00003 -0.00012 0.00000 -0.00012 2.05168 R13 2.66229 -0.00036 -0.00421 0.00243 -0.00178 2.66051 R14 2.84773 0.00006 0.00141 -0.00094 0.00048 2.84821 R15 2.65421 0.00159 0.02042 -0.01270 0.00772 2.66193 R16 1.90706 0.00032 -0.00090 0.00069 -0.00021 1.90685 R17 1.90540 0.00032 -0.00072 0.00052 -0.00020 1.90520 R18 2.06016 -0.00001 -0.00036 0.00026 -0.00010 2.06006 R19 2.07306 0.00004 0.00003 0.00013 0.00016 2.07321 R20 2.06945 -0.00003 -0.00028 0.00009 -0.00019 2.06926 R21 2.06253 -0.00001 -0.00013 0.00005 -0.00008 2.06245 R22 2.06727 -0.00001 -0.00013 0.00009 -0.00004 2.06723 R23 2.06736 -0.00000 -0.00008 0.00005 -0.00003 2.06733 A1 1.98718 -0.00002 -0.00140 0.00108 -0.00033 1.98686 A2 1.93852 0.00013 0.00092 0.00080 0.00172 1.94024 A3 1.93153 -0.00014 -0.00142 -0.00054 -0.00196 1.92957 A4 1.87299 0.00004 0.00261 -0.00088 0.00173 1.87472 A5 1.85696 0.00001 -0.00016 -0.00057 -0.00073 1.85623 A6 1.87095 -0.00002 -0.00046 -0.00000 -0.00046 1.87050 A7 2.06691 -0.00004 0.00288 -0.00271 0.00016 2.06707 A8 2.14201 0.00019 -0.00321 0.00389 0.00068 2.14269 A9 2.07424 -0.00015 0.00031 -0.00115 -0.00084 2.07340 A10 2.14279 -0.00008 -0.00200 0.00128 -0.00072 2.14207 A11 2.06180 0.00005 0.00138 -0.00090 0.00048 2.06228 A12 2.07858 0.00003 0.00061 -0.00037 0.00024 2.07882 A13 2.04586 0.00010 0.00109 -0.00018 0.00090 2.04676 A14 2.11517 -0.00005 -0.00055 0.00008 -0.00047 2.11470 A15 2.12215 -0.00005 -0.00055 0.00011 -0.00044 2.12171 A16 2.13441 -0.00009 -0.00145 0.00077 -0.00069 2.13373 A17 2.08141 0.00003 0.00026 -0.00012 0.00015 2.08156 A18 2.06736 0.00006 0.00119 -0.00065 0.00054 2.06790 A19 2.08289 -0.00011 -0.00023 -0.00053 -0.00076 2.08213 A20 2.10198 -0.00008 0.00131 -0.00155 -0.00024 2.10175 A21 2.09830 0.00019 -0.00109 0.00208 0.00100 2.09930 A22 2.08611 0.00033 0.00222 -0.00019 0.00202 2.08813 A23 2.11795 -0.00013 -0.00209 0.00116 -0.00094 2.11701 A24 2.07777 -0.00019 0.00028 -0.00122 -0.00094 2.07682 A25 1.99927 -0.00041 -0.01037 0.00539 -0.00496 1.99431 A26 2.01003 -0.00042 -0.01381 0.00828 -0.00552 2.00452 A27 1.92270 0.00062 0.03774 -0.02591 0.01185 1.93455 A28 1.93406 0.00003 0.00027 -0.00003 0.00024 1.93431 A29 1.95660 -0.00002 0.00124 -0.00122 0.00002 1.95662 A30 1.95002 -0.00006 -0.00112 0.00044 -0.00068 1.94934 A31 1.86918 -0.00002 -0.00107 0.00068 -0.00039 1.86879 A32 1.88117 0.00002 0.00219 -0.00166 0.00053 1.88170 A33 1.86872 0.00005 -0.00151 0.00183 0.00032 1.86903 A34 1.94045 0.00000 0.00038 -0.00027 0.00011 1.94056 A35 1.94702 -0.00002 -0.00070 0.00037 -0.00033 1.94668 A36 1.94701 -0.00001 -0.00029 0.00018 -0.00011 1.94690 A37 1.87780 0.00001 0.00034 -0.00017 0.00017 1.87797 A38 1.87793 0.00001 0.00036 -0.00020 0.00015 1.87808 A39 1.86999 0.00001 -0.00004 0.00007 0.00003 1.87002 D1 3.09441 -0.00026 -0.03111 -0.01687 -0.04799 3.04642 D2 -0.03938 -0.00026 -0.02685 -0.02061 -0.04746 -0.08683 D3 -1.07218 -0.00012 -0.02801 -0.01665 -0.04466 -1.11684 D4 2.07722 -0.00012 -0.02375 -0.02038 -0.04413 2.03309 D5 1.00381 -0.00015 -0.02891 -0.01649 -0.04540 0.95841 D6 -2.12998 -0.00015 -0.02465 -0.02022 -0.04487 -2.17484 D7 -3.12729 0.00003 0.00763 -0.00462 0.00301 -3.12428 D8 0.00993 0.00002 0.00388 -0.00230 0.00158 0.01151 D9 0.00681 0.00003 0.00352 -0.00101 0.00250 0.00931 D10 -3.13916 0.00002 -0.00023 0.00131 0.00108 -3.13808 D11 3.12116 -0.00008 -0.01033 0.00373 -0.00659 3.11457 D12 0.03595 -0.00010 -0.01852 0.00903 -0.00949 0.02646 D13 -0.01259 -0.00008 -0.00605 -0.00001 -0.00606 -0.01866 D14 -3.09780 -0.00010 -0.01424 0.00529 -0.00896 -3.10676 D15 0.00140 0.00003 0.00067 0.00137 0.00204 0.00343 D16 3.13954 0.00001 -0.00240 0.00258 0.00018 3.13972 D17 -3.13578 0.00004 0.00445 -0.00098 0.00347 -3.13231 D18 0.00237 0.00002 0.00139 0.00023 0.00162 0.00398 D19 -0.00385 -0.00004 -0.00238 -0.00073 -0.00311 -0.00695 D20 3.13793 -0.00003 -0.00300 0.00013 -0.00286 3.13506 D21 3.14121 -0.00002 0.00070 -0.00194 -0.00124 3.13996 D22 -0.00021 -0.00002 0.00008 -0.00108 -0.00100 -0.00120 D23 -3.13965 0.00001 0.00174 -0.00079 0.00094 -3.13871 D24 -1.04348 0.00001 0.00195 -0.00094 0.00101 -1.04247 D25 1.04722 0.00000 0.00122 -0.00047 0.00075 1.04796 D26 -0.00165 -0.00001 -0.00146 0.00046 -0.00100 -0.00265 D27 2.09452 -0.00000 -0.00125 0.00032 -0.00093 2.09359 D28 -2.09797 -0.00001 -0.00198 0.00079 -0.00119 -2.09916 D29 -0.00201 -0.00000 -0.00017 -0.00024 -0.00040 -0.00240 D30 3.13451 0.00001 -0.00154 0.00188 0.00034 3.13485 D31 3.13941 -0.00001 0.00045 -0.00109 -0.00064 3.13877 D32 -0.00726 0.00000 -0.00093 0.00102 0.00010 -0.00717 D33 0.01033 0.00006 0.00445 0.00062 0.00507 0.01540 D34 3.09684 0.00008 0.01237 -0.00448 0.00789 3.10474 D35 -3.12620 0.00005 0.00582 -0.00148 0.00434 -3.12186 D36 -0.03968 0.00007 0.01374 -0.00658 0.00716 -0.03252 D37 -0.00306 -0.00005 -0.01329 0.00016 -0.01312 -0.01618 D38 2.08424 -0.00007 -0.01363 0.00019 -0.01344 2.07081 D39 -2.10118 -0.00006 -0.01550 0.00200 -0.01350 -2.11468 D40 3.13341 -0.00004 -0.01467 0.00229 -0.01238 3.12103 D41 -1.06247 -0.00006 -0.01501 0.00231 -0.01270 -1.07517 D42 1.03529 -0.00005 -0.01688 0.00412 -0.01276 1.02253 D43 -2.73542 -0.00011 -0.01722 0.00813 -0.00909 -2.74451 D44 -0.47882 -0.00001 0.01482 -0.01669 -0.00188 -0.48070 D45 0.46229 -0.00015 -0.02544 0.01337 -0.01206 0.45023 D46 2.71890 -0.00005 0.00660 -0.01145 -0.00485 2.71405 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.102452 0.001800 NO RMS Displacement 0.016138 0.001200 NO Predicted change in Energy=-4.495441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007905 -0.019152 -0.001259 2 6 0 -0.003781 0.000044 1.511947 3 6 0 1.223490 0.005189 2.172160 4 6 0 1.331581 0.002246 3.559672 5 6 0 0.146943 -0.010472 4.292046 6 6 0 -1.103433 -0.011807 3.681651 7 6 0 -1.183973 0.002995 2.276155 8 7 0 -2.451964 -0.043840 1.664390 9 1 0 -3.201507 0.317071 2.235472 10 1 0 -2.488905 0.346361 0.735508 11 6 0 -2.359319 -0.034551 4.514664 12 1 0 -2.118949 -0.064779 5.577543 13 1 0 -2.980139 0.854879 4.349985 14 1 0 -2.980367 -0.907119 4.286726 15 1 0 0.193603 -0.019300 5.376710 16 6 0 2.679601 0.005602 4.237925 17 1 0 2.574581 -0.000341 5.324247 18 1 0 3.272125 -0.870353 3.958099 19 1 0 3.263638 0.890011 3.966782 20 1 0 2.129104 0.006209 1.571339 21 1 0 -1.001356 -0.116778 -0.437667 22 1 0 0.440696 0.891197 -0.409003 23 1 0 0.577213 -0.863097 -0.376022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513334 0.000000 3 C 2.498135 1.393593 0.000000 4 C 3.804591 2.444663 1.391719 0.000000 5 C 4.296105 2.784201 2.377628 1.392803 0.000000 6 C 3.842404 2.432487 2.773702 2.438109 1.391411 7 C 2.563248 1.406014 2.409709 2.824080 2.415644 8 N 2.957773 2.453317 3.710687 4.231954 3.695944 9 H 3.913452 3.293849 4.436426 4.733023 3.943209 10 H 2.613769 2.626525 3.995278 4.763448 4.441170 11 C 5.091458 3.816551 4.280821 3.812625 2.516245 12 H 5.965033 4.583362 4.772151 3.997806 2.605709 13 H 5.341482 4.200465 4.809926 4.465704 3.245124 14 H 5.292526 4.169221 4.793340 4.466369 3.253317 15 H 5.381743 3.869848 3.366067 2.144082 1.085703 16 C 5.019361 3.825118 2.527379 1.509038 2.533287 17 H 5.918666 4.602345 3.429450 2.158420 2.637985 18 H 5.211493 4.180049 2.855356 2.164690 3.258478 19 H 5.222540 4.182616 2.857582 2.164880 3.260437 20 H 2.653397 2.133721 1.086795 2.142318 3.366227 21 H 1.089462 2.193125 3.431620 4.629847 4.868272 22 H 1.093724 2.163738 2.839046 4.163447 4.795743 23 H 1.093185 2.155689 2.768543 4.099705 4.764762 6 7 8 9 10 6 C 0.000000 7 C 1.407880 0.000000 8 N 2.426706 1.408634 0.000000 9 H 2.569340 2.042239 1.009062 0.000000 10 H 3.275298 2.048009 1.008189 1.660889 0.000000 11 C 1.507208 2.528591 2.851794 2.455124 3.800514 12 H 2.151391 3.431900 3.927353 3.533720 4.873521 13 H 2.172519 2.872749 2.880813 2.193036 3.682980 14 H 2.165774 2.845652 2.810890 2.398997 3.797881 15 H 2.134381 3.392883 4.558612 4.637595 5.373110 16 C 3.823753 4.333099 5.740948 6.220471 6.252719 17 H 4.028156 4.839174 6.217925 6.557779 6.842194 18 H 4.467554 4.842363 6.221689 6.803332 6.712299 19 H 4.468320 4.840068 6.232270 6.717424 6.620305 20 H 3.860445 3.387219 4.582286 5.380810 4.705351 21 H 4.121920 2.722595 2.555040 3.489206 1.950292 22 H 4.464662 3.261675 3.679774 4.537456 3.192070 23 H 4.473698 3.299384 3.743043 4.742512 3.478414 11 12 13 14 15 11 C 0.000000 12 H 1.090139 0.000000 13 H 1.097097 1.759067 0.000000 14 H 1.095003 1.765726 1.763133 0.000000 15 H 2.694581 2.321702 3.448331 3.471365 0.000000 16 C 5.046673 4.982530 5.724201 5.733295 2.734527 17 H 4.999996 4.700801 5.703989 5.723298 2.381631 18 H 5.720271 5.686408 6.497754 6.261231 3.494861 19 H 5.724739 5.698984 6.255623 6.505354 3.498551 20 H 5.367566 5.839577 5.877540 5.857831 4.269387 21 H 5.135797 6.118371 5.270797 5.182761 5.936700 22 H 5.739302 6.580608 5.861006 6.081733 5.862127 23 H 5.764418 6.584188 6.159653 5.865111 5.826927 16 17 18 19 20 16 C 0.000000 17 H 1.091402 0.000000 18 H 1.093931 1.763477 0.000000 19 H 1.093982 1.763587 1.760406 0.000000 20 H 2.722816 3.779260 2.787737 2.793997 0.000000 21 H 5.951939 6.782369 6.176834 6.213128 3.721695 22 H 5.233633 6.182108 5.494691 5.207350 2.748760 23 H 5.144238 6.101385 5.103647 5.399094 2.637475 21 22 23 21 H 0.000000 22 H 1.759645 0.000000 23 H 1.747190 1.759907 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 -1.011808 2.591696 -0.026786 2 6 0 -0.359501 1.226392 -0.001924 3 6 0 1.032291 1.155982 0.005847 4 6 0 1.724690 -0.051271 0.008113 5 6 0 0.968341 -1.220772 -0.002009 6 6 0 -0.422978 -1.205264 -0.005785 7 6 0 -1.098215 0.030087 0.003743 8 7 0 -2.505957 0.039132 -0.045539 9 1 0 -2.938986 -0.796904 0.317414 10 1 0 -2.938155 0.863814 0.341176 11 6 0 -1.200543 -2.496263 -0.025565 12 1 0 -0.527735 -3.353610 -0.051782 13 1 0 -1.833554 -2.610625 0.863165 14 1 0 -1.857849 -2.559438 -0.899057 15 1 0 1.475438 -2.180763 -0.006769 16 6 0 3.233311 -0.086228 0.014176 17 1 0 3.604074 -1.112722 0.012288 18 1 0 3.650203 0.417649 -0.862747 19 1 0 3.643234 0.412029 0.897636 20 1 0 1.592956 2.086990 0.004729 21 1 0 -2.096259 2.559821 -0.126169 22 1 0 -0.782844 3.155400 0.882085 23 1 0 -0.642355 3.178277 -0.872057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7208397 1.2618658 0.7385704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.3622724269 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000222 0.000198 0.000098 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.675740973 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0046 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 -0.000000946 0.000137456 0.000003778 2 6 0.000012747 -0.000407066 -0.000201788 3 6 -0.000044598 -0.000292427 0.000026117 4 6 -0.000020874 0.000035050 0.000073105 5 6 0.000101421 0.000074647 -0.000022506 6 6 -0.000164527 0.000017315 0.000070919 7 6 -0.000691814 0.000381631 -0.000188928 8 7 0.001535780 -0.000650061 0.000420813 9 1 -0.000289948 0.000263782 -0.000293213 10 1 -0.000439593 0.000441524 -0.000071599 11 6 -0.000002700 0.000010371 -0.000028390 12 1 0.000013045 -0.000066779 -0.000002927 13 1 0.000040612 0.000046554 0.000005564 14 1 0.000009139 -0.000002791 0.000034233 15 1 0.000010710 -0.000030578 -0.000001933 16 6 0.000021901 0.000011994 -0.000008313 17 1 -0.000000982 0.000001363 0.000003450 18 1 0.000012578 -0.000003534 0.000005879 19 1 -0.000004620 0.000002412 0.000002561 20 1 -0.000001373 -0.000050719 0.000010335 21 1 -0.000134539 -0.000364295 0.000153372 22 1 -0.000174134 0.000205978 -0.000104989 23 1 0.000212711 0.000238171 0.000114461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535780 RMS 0.000269437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751897 RMS 0.000153845 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.91D-05 DEPred=-4.50D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6245D-01 Trust test= 1.76D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00050 0.00646 0.00696 0.01458 0.01523 Eigenvalues --- 0.01556 0.01826 0.01954 0.02038 0.02144 Eigenvalues --- 0.02189 0.02191 0.02198 0.05100 0.06741 Eigenvalues --- 0.07026 0.07074 0.07093 0.07138 0.07160 Eigenvalues --- 0.15758 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16052 0.20591 0.23435 0.23538 Eigenvalues --- 0.24737 0.24986 0.25000 0.25116 0.27640 Eigenvalues --- 0.31283 0.31443 0.31754 0.34025 0.34121 Eigenvalues --- 0.34273 0.34342 0.34343 0.34539 0.34635 Eigenvalues --- 0.34795 0.34895 0.35169 0.35298 0.37773 Eigenvalues --- 0.39594 0.41624 0.42076 0.44948 0.45916 Eigenvalues --- 0.46878 0.47043 0.82725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.18560185D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12063 1.12306 -1.24369 Iteration 1 RMS(Cart)= 0.01351256 RMS(Int)= 0.00015349 Iteration 2 RMS(Cart)= 0.00015844 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85979 -0.00017 0.00089 0.00056 0.00145 2.86124 R2 2.05878 0.00009 0.00030 -0.00100 -0.00070 2.05809 R3 2.06684 0.00014 -0.00029 0.00033 0.00004 2.06688 R4 2.06582 -0.00011 0.00003 -0.00020 -0.00017 2.06565 R5 2.63351 -0.00001 0.00080 -0.00053 0.00026 2.63377 R6 2.65698 -0.00013 -0.00377 0.00227 -0.00150 2.65549 R7 2.62997 0.00004 0.00005 0.00003 0.00007 2.63004 R8 2.05374 -0.00001 -0.00010 -0.00009 -0.00019 2.05355 R9 2.63202 -0.00001 0.00035 -0.00028 0.00007 2.63209 R10 2.85167 0.00003 0.00027 0.00002 0.00029 2.85196 R11 2.62939 0.00011 0.00070 -0.00060 0.00010 2.62949 R12 2.05168 -0.00000 -0.00012 -0.00006 -0.00018 2.05150 R13 2.66051 0.00009 -0.00384 0.00113 -0.00271 2.65780 R14 2.84821 -0.00005 0.00127 -0.00049 0.00078 2.84899 R15 2.66193 -0.00075 0.01850 -0.00641 0.01208 2.67402 R16 1.90685 0.00014 -0.00080 0.00070 -0.00010 1.90675 R17 1.90520 0.00025 -0.00064 0.00032 -0.00032 1.90488 R18 2.06006 0.00000 -0.00032 0.00018 -0.00014 2.05993 R19 2.07321 0.00001 0.00004 0.00016 0.00020 2.07342 R20 2.06926 -0.00001 -0.00026 0.00001 -0.00025 2.06901 R21 2.06245 0.00000 -0.00012 0.00000 -0.00012 2.06233 R22 2.06723 0.00001 -0.00011 0.00004 -0.00008 2.06715 R23 2.06733 -0.00000 -0.00007 0.00003 -0.00004 2.06729 A1 1.98686 -0.00029 -0.00124 0.00237 0.00112 1.98798 A2 1.94024 0.00018 0.00100 0.00050 0.00150 1.94174 A3 1.92957 -0.00010 -0.00146 -0.00082 -0.00228 1.92728 A4 1.87472 0.00011 0.00245 -0.00072 0.00172 1.87644 A5 1.85623 0.00013 -0.00022 -0.00119 -0.00142 1.85481 A6 1.87050 -0.00001 -0.00045 -0.00035 -0.00079 1.86970 A7 2.06707 0.00028 0.00249 -0.00332 -0.00083 2.06624 A8 2.14269 -0.00032 -0.00268 0.00489 0.00221 2.14490 A9 2.07340 0.00003 0.00017 -0.00156 -0.00140 2.07199 A10 2.14207 -0.00001 -0.00181 0.00088 -0.00093 2.14114 A11 2.06228 0.00001 0.00124 -0.00066 0.00059 2.06287 A12 2.07882 -0.00000 0.00055 -0.00022 0.00034 2.07915 A13 2.04676 -0.00001 0.00105 0.00032 0.00136 2.04812 A14 2.11470 -0.00001 -0.00053 -0.00015 -0.00067 2.11402 A15 2.12171 0.00002 -0.00053 -0.00017 -0.00070 2.12102 A16 2.13373 0.00004 -0.00133 0.00018 -0.00116 2.13257 A17 2.08156 -0.00003 0.00024 0.00011 0.00036 2.08192 A18 2.06790 -0.00001 0.00109 -0.00029 0.00080 2.06870 A19 2.08213 -0.00011 -0.00029 -0.00054 -0.00083 2.08130 A20 2.10175 -0.00003 0.00110 -0.00140 -0.00030 2.10145 A21 2.09930 0.00014 -0.00082 0.00194 0.00113 2.10043 A22 2.08813 0.00006 0.00215 0.00068 0.00281 2.09095 A23 2.11701 -0.00041 -0.00191 0.00191 -0.00001 2.11701 A24 2.07682 0.00035 0.00013 -0.00275 -0.00263 2.07419 A25 1.99431 0.00029 -0.00951 0.00196 -0.00753 1.98678 A26 2.00452 0.00027 -0.01254 0.00442 -0.00809 1.99643 A27 1.93455 -0.00057 0.03389 -0.01352 0.02041 1.95496 A28 1.93431 -0.00003 0.00026 0.00033 0.00060 1.93490 A29 1.95662 -0.00004 0.00107 -0.00096 0.00010 1.95672 A30 1.94934 0.00004 -0.00105 -0.00014 -0.00118 1.94816 A31 1.86879 0.00003 -0.00096 0.00027 -0.00069 1.86810 A32 1.88170 -0.00003 0.00195 -0.00093 0.00101 1.88271 A33 1.86903 0.00004 -0.00126 0.00147 0.00021 1.86924 A34 1.94056 -0.00000 0.00034 -0.00016 0.00018 1.94075 A35 1.94668 0.00002 -0.00064 0.00005 -0.00059 1.94609 A36 1.94690 -0.00001 -0.00027 0.00016 -0.00011 1.94679 A37 1.87797 -0.00001 0.00031 -0.00005 0.00026 1.87823 A38 1.87808 -0.00000 0.00032 -0.00007 0.00025 1.87833 A39 1.87002 -0.00000 -0.00003 0.00008 0.00004 1.87006 D1 3.04642 -0.00032 -0.03255 -0.00087 -0.03342 3.01300 D2 -0.08683 -0.00036 -0.02882 -0.00203 -0.03084 -0.11768 D3 -1.11684 -0.00026 -0.02948 0.00028 -0.02921 -1.14604 D4 2.03309 -0.00030 -0.02575 -0.00088 -0.02663 2.00646 D5 0.95841 -0.00023 -0.03034 -0.00037 -0.03072 0.92770 D6 -2.17484 -0.00026 -0.02661 -0.00153 -0.02814 -2.20298 D7 -3.12428 -0.00003 0.00692 -0.00134 0.00557 -3.11870 D8 0.01151 -0.00004 0.00353 0.00050 0.00402 0.01554 D9 0.00931 0.00000 0.00333 -0.00019 0.00312 0.01244 D10 -3.13808 -0.00000 -0.00007 0.00165 0.00157 -3.13651 D11 3.11457 0.00001 -0.00968 -0.00048 -0.01016 3.10440 D12 0.02646 -0.00000 -0.01707 0.00302 -0.01406 0.01240 D13 -0.01866 -0.00003 -0.00594 -0.00164 -0.00758 -0.02624 D14 -3.10676 -0.00004 -0.01333 0.00186 -0.01148 -3.11824 D15 0.00343 0.00002 0.00082 0.00177 0.00259 0.00602 D16 3.13972 0.00001 -0.00204 0.00215 0.00011 3.13983 D17 -3.13231 0.00003 0.00425 -0.00009 0.00415 -3.12815 D18 0.00398 0.00002 0.00139 0.00029 0.00167 0.00565 D19 -0.00695 -0.00001 -0.00242 -0.00158 -0.00400 -0.01095 D20 3.13506 -0.00002 -0.00292 -0.00051 -0.00343 3.13164 D21 3.13996 -0.00001 0.00045 -0.00196 -0.00150 3.13846 D22 -0.00120 -0.00002 -0.00005 -0.00089 -0.00093 -0.00214 D23 -3.13871 -0.00000 0.00161 -0.00038 0.00122 -3.13749 D24 -1.04247 0.00000 0.00180 -0.00052 0.00127 -1.04120 D25 1.04796 0.00001 0.00114 -0.00029 0.00085 1.04881 D26 -0.00265 -0.00001 -0.00138 0.00001 -0.00136 -0.00401 D27 2.09359 -0.00000 -0.00119 -0.00013 -0.00131 2.09228 D28 -2.09916 0.00000 -0.00185 0.00011 -0.00173 -2.10089 D29 -0.00240 -0.00001 -0.00019 -0.00018 -0.00036 -0.00277 D30 3.13485 0.00001 -0.00128 0.00134 0.00006 3.13491 D31 3.13877 0.00000 0.00031 -0.00125 -0.00093 3.13784 D32 -0.00717 0.00001 -0.00078 0.00027 -0.00051 -0.00767 D33 0.01540 0.00003 0.00444 0.00183 0.00627 0.02167 D34 3.10474 0.00002 0.01159 -0.00145 0.01015 3.11489 D35 -3.12186 0.00002 0.00553 0.00032 0.00585 -3.11601 D36 -0.03252 0.00001 0.01268 -0.00296 0.00973 -0.02279 D37 -0.01618 -0.00004 -0.01301 -0.00271 -0.01572 -0.03190 D38 2.07081 -0.00005 -0.01334 -0.00278 -0.01612 2.05468 D39 -2.11468 -0.00001 -0.01496 -0.00166 -0.01661 -2.13129 D40 3.12103 -0.00003 -0.01411 -0.00118 -0.01529 3.10573 D41 -1.07517 -0.00004 -0.01444 -0.00125 -0.01570 -1.09087 D42 1.02253 0.00001 -0.01606 -0.00013 -0.01619 1.00634 D43 -2.74451 0.00008 -0.01591 0.00303 -0.01288 -2.75739 D44 -0.48070 -0.00021 0.01252 -0.01063 0.00186 -0.47884 D45 0.45023 0.00007 -0.02334 0.00640 -0.01691 0.43332 D46 2.71405 -0.00021 0.00509 -0.00726 -0.00216 2.71188 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.078990 0.001800 NO RMS Displacement 0.013505 0.001200 NO Predicted change in Energy=-1.048556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007113 -0.027838 -0.002554 2 6 0 -0.003967 -0.000077 1.511289 3 6 0 1.223536 0.005845 2.171359 4 6 0 1.330568 0.003952 3.558994 5 6 0 0.146368 -0.011693 4.292088 6 6 0 -1.103734 -0.012160 3.681005 7 6 0 -1.182297 0.007030 2.276884 8 7 0 -2.457272 -0.026689 1.664016 9 1 0 -3.200023 0.326826 2.248352 10 1 0 -2.484329 0.369561 0.737540 11 6 0 -2.360139 -0.038088 4.513888 12 1 0 -2.120711 -0.087122 5.576204 13 1 0 -2.973748 0.859026 4.363783 14 1 0 -2.987635 -0.901709 4.270677 15 1 0 0.193321 -0.023034 5.376622 16 6 0 2.678661 0.008261 4.237436 17 1 0 2.573754 0.001842 5.323702 18 1 0 3.271498 -0.867219 3.956943 19 1 0 3.261988 0.893115 3.966304 20 1 0 2.129321 0.005145 1.570981 21 1 0 -0.996125 -0.158577 -0.439458 22 1 0 0.416809 0.891366 -0.416839 23 1 0 0.602245 -0.857548 -0.370145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514101 0.000000 3 C 2.498305 1.393732 0.000000 4 C 3.804606 2.444196 1.391758 0.000000 5 C 4.297414 2.784884 2.378674 1.392840 0.000000 6 C 3.843361 2.432550 2.774083 2.437411 1.391466 7 C 2.564783 1.405222 2.408147 2.821048 2.413866 8 N 2.963231 2.458199 3.715751 4.235519 3.699450 9 H 3.922632 3.296195 4.435857 4.727398 3.935706 10 H 2.615772 2.624408 3.992040 4.758962 4.438551 11 C 5.092650 3.816883 4.281600 3.812468 2.516440 12 H 5.966017 4.583854 4.773427 3.998595 2.606586 13 H 5.352788 4.206468 4.811634 4.461611 3.240125 14 H 5.282770 4.162863 4.792155 4.469182 3.257999 15 H 5.382911 3.870433 3.366881 2.144256 1.085609 16 C 5.019184 3.824714 2.527068 1.509191 2.532962 17 H 5.918679 4.602080 3.429340 2.158636 2.637539 18 H 5.208787 4.178735 2.853892 2.164373 3.257405 19 H 5.223697 4.182266 2.857335 2.164923 3.260659 20 H 2.653573 2.134129 1.086692 2.142476 3.367018 21 H 1.089093 2.194292 3.430786 4.628989 4.869743 22 H 1.093746 2.165503 2.851969 4.174891 4.802359 23 H 1.093096 2.154656 2.755121 4.087881 4.760222 6 7 8 9 10 6 C 0.000000 7 C 1.406447 0.000000 8 N 2.429099 1.415028 0.000000 9 H 2.561607 2.043110 1.009010 0.000000 10 H 3.273490 2.048486 1.008020 1.672303 0.000000 11 C 1.507621 2.528544 2.851550 2.443608 3.800317 12 H 2.152125 3.431471 3.927103 3.522906 4.873751 13 H 2.173040 2.879294 2.887902 2.193053 3.691713 14 H 2.165200 2.839059 2.800290 2.375753 3.788469 15 H 2.134851 3.391402 4.561700 4.628527 5.370757 16 C 3.823159 4.330216 5.744695 6.214247 6.247902 17 H 4.027725 4.836429 6.221361 6.549801 6.837565 18 H 4.466533 4.839752 6.227585 6.798942 6.709972 19 H 4.467711 4.836420 6.233498 6.710412 6.612048 20 H 3.860717 3.386018 4.587646 5.381841 4.702466 21 H 4.124467 2.727747 2.564556 3.509573 1.969518 22 H 4.463265 3.255048 3.665123 4.528071 3.165671 23 H 4.476255 3.307393 3.766800 4.766184 3.501386 11 12 13 14 15 11 C 0.000000 12 H 1.090067 0.000000 13 H 1.097205 1.758645 0.000000 14 H 1.094871 1.766213 1.763249 0.000000 15 H 2.695310 2.323507 3.440087 3.480469 0.000000 16 C 5.046591 4.983510 5.717472 5.738994 2.734162 17 H 5.000070 4.702093 5.694821 5.731868 2.381151 18 H 5.719527 5.683879 6.492190 6.267085 3.493324 19 H 5.724971 5.703165 6.248483 6.509363 3.499292 20 H 5.368223 5.840642 5.879639 5.856105 4.269870 21 H 5.139133 6.120293 5.293168 5.167564 5.938009 22 H 5.734754 6.581263 5.860995 6.064500 5.869435 23 H 5.770703 6.585371 6.176117 5.867402 5.821423 16 17 18 19 20 16 C 0.000000 17 H 1.091338 0.000000 18 H 1.093890 1.763559 0.000000 19 H 1.093960 1.763678 1.760384 0.000000 20 H 2.722456 3.778947 2.785391 2.794458 0.000000 21 H 5.950230 6.781134 6.167911 6.216778 3.719823 22 H 5.249584 6.196569 5.511065 5.225609 2.769388 23 H 5.127468 6.086484 5.084161 5.379948 2.616136 21 22 23 21 H 0.000000 22 H 1.760476 0.000000 23 H 1.745896 1.759337 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 -1.007014 2.594658 -0.035655 2 6 0 -0.357453 1.227369 -0.002588 3 6 0 1.034368 1.155054 0.007093 4 6 0 1.724010 -0.053819 0.010185 5 6 0 0.966592 -1.222627 -0.004289 6 6 0 -0.424747 -1.204243 -0.008370 7 6 0 -1.095736 0.031745 0.005811 8 7 0 -2.510241 0.041027 -0.031558 9 1 0 -2.933033 -0.803689 0.323125 10 1 0 -2.931555 0.868175 0.361413 11 6 0 -1.204786 -2.494150 -0.032861 12 1 0 -0.534313 -3.352452 -0.077893 13 1 0 -1.825999 -2.618214 0.862996 14 1 0 -1.873823 -2.544655 -0.898068 15 1 0 1.472438 -2.183153 -0.011776 16 6 0 3.232714 -0.091227 0.018459 17 1 0 3.601987 -1.118188 0.015720 18 1 0 3.651119 0.413336 -0.857298 19 1 0 3.642009 0.405496 0.903045 20 1 0 1.596807 2.084871 0.005358 21 1 0 -2.087542 2.566767 -0.169089 22 1 0 -0.803091 3.152795 0.882593 23 1 0 -0.611002 3.185149 -0.865927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7198503 1.2615229 0.7383208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.2514942617 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= 348 RedAO= T EigKep= 1.02D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000189 0.000090 0.000760 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.675702747 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0046 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 0.000167431 0.000164653 0.000376718 2 6 0.000476768 -0.000609689 -0.000582440 3 6 -0.000315327 -0.000407462 0.000178807 4 6 0.000267330 0.000007081 0.000310454 5 6 0.000181195 0.000073948 -0.000275905 6 6 0.000079563 0.000032757 0.001043817 7 6 -0.004940683 0.000507849 -0.002295534 8 7 0.006937647 -0.002016906 0.002541672 9 1 -0.000639578 0.000972606 -0.001898187 10 1 -0.001889345 0.001080726 0.000387961 11 6 0.000062779 0.000194890 -0.000283340 12 1 0.000067110 -0.000134602 -0.000002916 13 1 0.000061345 0.000021569 -0.000051390 14 1 -0.000018282 -0.000062604 0.000187626 15 1 0.000019500 -0.000043744 0.000032163 16 6 -0.000017720 -0.000005385 -0.000110544 17 1 0.000001093 0.000002635 0.000030585 18 1 0.000060726 -0.000012891 0.000035102 19 1 -0.000002045 0.000010660 0.000016103 20 1 0.000028307 -0.000083472 -0.000002431 21 1 -0.000597195 -0.000333514 0.000308182 22 1 -0.000292706 0.000331415 -0.000111832 23 1 0.000302089 0.000309481 0.000165329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937647 RMS 0.001218585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004419975 RMS 0.000615541 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.82D-05 DEPred=-1.05D-04 R=-3.65D-01 Trust test=-3.65D-01 RLast= 9.48D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00082 0.00646 0.00662 0.01453 0.01522 Eigenvalues --- 0.01556 0.01820 0.01930 0.01995 0.02139 Eigenvalues --- 0.02188 0.02190 0.02198 0.04753 0.06728 Eigenvalues --- 0.07032 0.07078 0.07093 0.07134 0.07167 Eigenvalues --- 0.13646 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16024 0.16190 0.23417 0.23466 Eigenvalues --- 0.24735 0.24990 0.24999 0.25135 0.27000 Eigenvalues --- 0.31204 0.31437 0.31685 0.34023 0.34117 Eigenvalues --- 0.34258 0.34342 0.34343 0.34536 0.34634 Eigenvalues --- 0.34793 0.34924 0.35166 0.35296 0.37758 Eigenvalues --- 0.38424 0.41881 0.42206 0.44973 0.45895 Eigenvalues --- 0.46878 0.46951 0.48247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.06135216D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35289 0.64711 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05948283 RMS(Int)= 0.00501864 Iteration 2 RMS(Cart)= 0.00523019 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86124 -0.00075 -0.00094 -0.00085 -0.00179 2.85945 R2 2.05809 0.00046 0.00045 0.00072 0.00117 2.05925 R3 2.06688 0.00021 -0.00003 0.00173 0.00170 2.06858 R4 2.06565 -0.00012 0.00011 -0.00153 -0.00142 2.06424 R5 2.63377 0.00000 -0.00017 0.00026 0.00009 2.63387 R6 2.65549 -0.00027 0.00097 -0.00322 -0.00226 2.65323 R7 2.63004 0.00007 -0.00005 0.00044 0.00039 2.63043 R8 2.05355 0.00003 0.00013 -0.00025 -0.00012 2.05343 R9 2.63209 0.00001 -0.00004 0.00012 0.00007 2.63216 R10 2.85196 0.00002 -0.00019 0.00068 0.00050 2.85245 R11 2.62949 0.00030 -0.00007 0.00125 0.00118 2.63067 R12 2.05150 0.00003 0.00011 -0.00017 -0.00006 2.05145 R13 2.65780 0.00090 0.00175 -0.00202 -0.00026 2.65754 R14 2.84899 -0.00023 -0.00051 0.00032 -0.00018 2.84881 R15 2.67402 -0.00442 -0.00782 0.00567 -0.00215 2.67186 R16 1.90675 -0.00029 0.00006 0.00912 0.00918 1.91593 R17 1.90488 0.00012 0.00021 0.01020 0.01041 1.91529 R18 2.05993 0.00002 0.00009 -0.00017 -0.00008 2.05984 R19 2.07342 -0.00001 -0.00013 0.00032 0.00019 2.07361 R20 2.06901 0.00002 0.00016 -0.00025 -0.00009 2.06891 R21 2.06233 0.00003 0.00008 -0.00008 0.00000 2.06233 R22 2.06715 0.00003 0.00005 0.00003 0.00008 2.06723 R23 2.06729 0.00000 0.00003 -0.00005 -0.00002 2.06726 A1 1.98798 -0.00077 -0.00072 -0.00690 -0.00763 1.98034 A2 1.94174 0.00021 -0.00097 0.00687 0.00591 1.94765 A3 1.92728 -0.00004 0.00148 -0.00535 -0.00389 1.92340 A4 1.87644 0.00021 -0.00111 0.00545 0.00435 1.88079 A5 1.85481 0.00039 0.00092 0.00027 0.00115 1.85596 A6 1.86970 0.00005 0.00051 -0.00008 0.00044 1.87014 A7 2.06624 0.00091 0.00054 0.00472 0.00525 2.07149 A8 2.14490 -0.00125 -0.00143 -0.00393 -0.00537 2.13952 A9 2.07199 0.00035 0.00091 -0.00072 0.00017 2.07217 A10 2.14114 0.00009 0.00060 -0.00144 -0.00084 2.14030 A11 2.06287 -0.00003 -0.00038 0.00106 0.00068 2.06355 A12 2.07915 -0.00006 -0.00022 0.00036 0.00014 2.07929 A13 2.04812 -0.00020 -0.00088 0.00103 0.00015 2.04827 A14 2.11402 0.00007 0.00044 -0.00070 -0.00026 2.11376 A15 2.12102 0.00013 0.00045 -0.00036 0.00009 2.12111 A16 2.13257 0.00023 0.00075 -0.00030 0.00044 2.13301 A17 2.08192 -0.00013 -0.00023 -0.00038 -0.00061 2.08131 A18 2.06870 -0.00010 -0.00052 0.00068 0.00017 2.06886 A19 2.08130 -0.00016 0.00054 -0.00242 -0.00189 2.07941 A20 2.10145 -0.00003 0.00019 -0.00043 -0.00023 2.10121 A21 2.10043 0.00019 -0.00073 0.00286 0.00213 2.10256 A22 2.09095 -0.00031 -0.00182 0.00352 0.00170 2.09265 A23 2.11701 -0.00117 0.00001 -0.00716 -0.00716 2.10985 A24 2.07419 0.00148 0.00170 0.00381 0.00551 2.07971 A25 1.98678 0.00144 0.00487 -0.00128 0.00359 1.99037 A26 1.99643 0.00140 0.00523 -0.00292 0.00231 1.99874 A27 1.95496 -0.00250 -0.01321 0.00005 -0.01317 1.94180 A28 1.93490 -0.00014 -0.00039 -0.00063 -0.00101 1.93389 A29 1.95672 -0.00009 -0.00007 -0.00048 -0.00054 1.95618 A30 1.94816 0.00020 0.00077 -0.00001 0.00076 1.94891 A31 1.86810 0.00012 0.00045 -0.00000 0.00045 1.86854 A32 1.88271 -0.00013 -0.00066 -0.00063 -0.00129 1.88142 A33 1.86924 0.00003 -0.00013 0.00181 0.00167 1.87091 A34 1.94075 -0.00002 -0.00012 0.00004 -0.00008 1.94067 A35 1.94609 0.00010 0.00038 0.00003 0.00042 1.94651 A36 1.94679 -0.00001 0.00007 -0.00030 -0.00024 1.94656 A37 1.87823 -0.00004 -0.00017 0.00016 -0.00001 1.87822 A38 1.87833 -0.00001 -0.00016 0.00004 -0.00012 1.87821 A39 1.87006 -0.00002 -0.00003 0.00005 0.00002 1.87008 D1 3.01300 -0.00027 0.02163 -0.20803 -0.18639 2.82661 D2 -0.11768 -0.00037 0.01996 -0.21529 -0.19531 -0.31299 D3 -1.14604 -0.00040 0.01890 -0.20067 -0.18177 -1.32782 D4 2.00646 -0.00050 0.01723 -0.20793 -0.19070 1.81577 D5 0.92770 -0.00023 0.01988 -0.19985 -0.17999 0.74771 D6 -2.20298 -0.00033 0.01821 -0.20711 -0.18891 -2.39189 D7 -3.11870 -0.00013 -0.00361 -0.00140 -0.00503 -3.12374 D8 0.01554 -0.00012 -0.00260 -0.00498 -0.00761 0.00793 D9 0.01244 -0.00005 -0.00202 0.00553 0.00351 0.01594 D10 -3.13651 -0.00003 -0.00102 0.00194 0.00093 -3.13557 D11 3.10440 0.00017 0.00658 -0.00677 -0.00023 3.10418 D12 0.01240 0.00018 0.00910 -0.01091 -0.00183 0.01057 D13 -0.02624 0.00006 0.00490 -0.01409 -0.00918 -0.03542 D14 -3.11824 0.00007 0.00743 -0.01822 -0.01079 -3.12903 D15 0.00602 0.00000 -0.00168 0.00480 0.00312 0.00914 D16 3.13983 0.00002 -0.00007 0.00144 0.00137 3.14120 D17 -3.12815 -0.00001 -0.00269 0.00841 0.00572 -3.12244 D18 0.00565 0.00001 -0.00108 0.00505 0.00396 0.00962 D19 -0.01095 0.00003 0.00259 -0.00682 -0.00423 -0.01519 D20 3.13164 -0.00001 0.00222 -0.00707 -0.00485 3.12678 D21 3.13846 0.00001 0.00097 -0.00344 -0.00247 3.13599 D22 -0.00214 -0.00002 0.00060 -0.00369 -0.00309 -0.00523 D23 -3.13749 -0.00002 -0.00079 0.00183 0.00104 -3.13645 D24 -1.04120 -0.00001 -0.00082 0.00208 0.00126 -1.03994 D25 1.04881 0.00001 -0.00055 0.00196 0.00141 1.05022 D26 -0.00401 -0.00000 0.00088 -0.00167 -0.00078 -0.00479 D27 2.09228 0.00000 0.00085 -0.00142 -0.00057 2.09171 D28 -2.10089 0.00003 0.00112 -0.00154 -0.00042 -2.10131 D29 -0.00277 -0.00002 0.00023 -0.00155 -0.00131 -0.00407 D30 3.13491 -0.00001 -0.00004 0.00254 0.00250 3.13741 D31 3.13784 0.00002 0.00060 -0.00130 -0.00069 3.13714 D32 -0.00767 0.00003 0.00033 0.00279 0.00311 -0.00456 D33 0.02167 -0.00003 -0.00406 0.01220 0.00814 0.02981 D34 3.11489 -0.00012 -0.00657 0.01592 0.00935 3.12424 D35 -3.11601 -0.00004 -0.00379 0.00812 0.00433 -3.11168 D36 -0.02279 -0.00013 -0.00630 0.01184 0.00554 -0.01724 D37 -0.03190 -0.00004 0.01017 -0.03157 -0.02140 -0.05330 D38 2.05468 -0.00004 0.01043 -0.03232 -0.02189 2.03280 D39 -2.13129 0.00008 0.01075 -0.03034 -0.01959 -2.15088 D40 3.10573 -0.00003 0.00990 -0.02745 -0.01755 3.08818 D41 -1.09087 -0.00003 0.01016 -0.02819 -0.01804 -1.10890 D42 1.00634 0.00009 0.01048 -0.02621 -0.01574 0.99061 D43 -2.75739 0.00041 0.00834 -0.01674 -0.00841 -2.76580 D44 -0.47884 -0.00049 -0.00120 -0.02075 -0.02195 -0.50079 D45 0.43332 0.00047 0.01094 -0.02084 -0.00990 0.42343 D46 2.71188 -0.00043 0.00140 -0.02484 -0.02344 2.68844 Item Value Threshold Converged? Maximum Force 0.004420 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.354945 0.001800 NO RMS Displacement 0.059552 0.001200 NO Predicted change in Energy=-3.072163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013575 -0.035957 -0.000836 2 6 0 -0.002328 -0.009323 1.512044 3 6 0 1.225276 -0.006301 2.172050 4 6 0 1.331243 -0.003474 3.559973 5 6 0 0.146535 -0.015063 4.292394 6 6 0 -1.104034 -0.011115 3.680858 7 6 0 -1.179675 0.010104 2.276747 8 7 0 -2.449366 -0.007299 1.654923 9 1 0 -3.199458 0.347547 2.237481 10 1 0 -2.471512 0.411100 0.732053 11 6 0 -2.360382 -0.029500 4.513853 12 1 0 -2.120428 -0.099123 5.574854 13 1 0 -2.958642 0.880307 4.378136 14 1 0 -3.001690 -0.879542 4.259317 15 1 0 0.193473 -0.027258 5.376888 16 6 0 2.679227 -0.000754 4.239222 17 1 0 2.573660 -0.003973 5.325439 18 1 0 3.270431 -0.878267 3.961487 19 1 0 3.264594 0.882139 3.966148 20 1 0 2.131357 -0.015668 1.572308 21 1 0 -0.969342 -0.346406 -0.422261 22 1 0 0.235249 0.942952 -0.422820 23 1 0 0.730364 -0.744911 -0.371187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513156 0.000000 3 C 2.501413 1.393782 0.000000 4 C 3.806435 2.443861 1.391965 0.000000 5 C 4.296265 2.784338 2.378994 1.392877 0.000000 6 C 3.839869 2.432594 2.775286 2.438288 1.392090 7 C 2.559159 1.404028 2.407285 2.819852 2.412944 8 N 2.945410 2.451207 3.710851 4.233466 3.700677 9 H 3.912415 3.297765 4.439342 4.732806 3.943326 10 H 2.603544 2.623358 3.989242 4.757094 4.439798 11 C 5.088218 3.817287 4.282700 3.812959 2.516721 12 H 5.960800 4.582667 4.772989 3.997865 2.605934 13 H 5.356151 4.212566 4.812282 4.455735 3.232826 14 H 5.271563 4.159443 4.794421 4.475588 3.264926 15 H 5.381715 3.869842 3.366904 2.143891 1.085578 16 C 5.022998 3.824697 2.527292 1.509453 2.533290 17 H 5.921487 4.601926 3.429578 2.158812 2.637847 18 H 5.214804 4.179209 2.853957 2.164931 3.257813 19 H 5.227451 4.182117 2.857784 2.164979 3.260935 20 H 2.660061 2.134545 1.086629 2.142695 3.367252 21 H 1.089710 2.188670 3.415036 4.611776 4.856227 22 H 1.094645 2.169555 2.935062 4.237873 4.812370 23 H 1.092346 2.150462 2.694167 4.045343 4.756314 6 7 8 9 10 6 C 0.000000 7 C 1.406307 0.000000 8 N 2.431942 1.413889 0.000000 9 H 2.569587 2.048153 1.013868 0.000000 10 H 3.277760 2.053221 1.013527 1.673397 0.000000 11 C 1.507524 2.529878 2.860401 2.455215 3.809001 12 H 2.151284 3.431393 3.934780 3.535800 4.882244 13 H 2.172648 2.887527 2.909140 2.219060 3.708284 14 H 2.165612 2.835805 2.801560 2.373327 3.793209 15 H 2.135487 3.390842 4.564868 4.637708 5.372969 16 C 3.824257 4.329267 5.742918 6.219905 6.244995 17 H 4.028664 4.835519 6.221212 6.556519 6.835585 18 H 4.468406 4.840558 6.228555 6.806929 6.712795 19 H 4.468132 4.833844 6.227535 6.712528 6.601829 20 H 3.861834 3.385238 4.581476 5.384419 4.698357 21 H 4.118999 2.730565 2.572967 3.539664 2.040287 22 H 4.420871 3.187457 3.525217 4.385079 2.990510 23 H 4.508053 3.351097 3.841858 4.841706 3.578478 11 12 13 14 15 11 C 0.000000 12 H 1.090022 0.000000 13 H 1.097307 1.758983 0.000000 14 H 1.094822 1.765309 1.764380 0.000000 15 H 2.695739 2.323465 3.428850 3.490619 0.000000 16 C 5.047168 4.982998 5.707988 5.748520 2.733854 17 H 5.000409 4.701672 5.682050 5.743497 2.380856 18 H 5.721151 5.680790 6.485948 6.279188 3.492169 19 H 5.724632 5.705196 6.236858 6.515810 3.499853 20 H 5.369227 5.839950 5.880776 5.857855 4.269702 21 H 5.138156 6.111591 5.339096 5.131457 5.923186 22 H 5.661599 6.527421 5.766632 5.976761 5.880448 23 H 5.824787 6.625667 6.229459 5.948775 5.817529 16 17 18 19 20 16 C 0.000000 17 H 1.091339 0.000000 18 H 1.093933 1.763588 0.000000 19 H 1.093949 1.763592 1.760422 0.000000 20 H 2.722649 3.779122 2.783836 2.796561 0.000000 21 H 5.929667 6.760634 6.121748 6.220423 3.701625 22 H 5.347733 6.277525 5.634831 5.333260 2.914570 23 H 5.060406 6.033098 5.024121 5.280349 2.504346 21 22 23 21 H 0.000000 22 H 1.764507 0.000000 23 H 1.746544 1.759741 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 -1.028062 2.583677 -0.039360 2 6 0 -0.363475 1.224623 -0.008706 3 6 0 1.028787 1.160811 0.004127 4 6 0 1.724863 -0.044591 0.011273 5 6 0 0.973849 -1.217527 -0.006213 6 6 0 -0.418192 -1.207353 -0.012101 7 6 0 -1.094104 0.025754 0.004956 8 7 0 -2.507683 0.036939 -0.022436 9 1 0 -2.934327 -0.813009 0.328977 10 1 0 -2.929940 0.859142 0.393399 11 6 0 -1.190222 -2.501956 -0.036593 12 1 0 -0.514305 -3.354613 -0.101865 13 1 0 -1.794716 -2.638935 0.868895 14 1 0 -1.872496 -2.549564 -0.891503 15 1 0 1.485520 -2.174914 -0.015269 16 6 0 3.233976 -0.073661 0.024648 17 1 0 3.608845 -1.098597 0.023567 18 1 0 3.652976 0.432988 -0.849671 19 1 0 3.637284 0.425381 0.910664 20 1 0 1.586177 2.093578 -0.000833 21 1 0 -2.069851 2.550183 -0.357200 22 1 0 -0.993263 3.071289 0.940063 23 1 0 -0.512639 3.239828 -0.744360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7216538 1.2611533 0.7386220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.2770456237 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000688 0.000994 -0.002850 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.676324760 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0047 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 0.000205202 -0.000018610 0.000370649 2 6 0.001947848 -0.000552485 -0.000582331 3 6 -0.000413712 -0.000799347 0.000023701 4 6 0.000224046 0.000044465 0.000484634 5 6 0.000183303 -0.000032049 -0.000452650 6 6 0.000388640 0.000102405 0.000812512 7 6 -0.005093562 0.001135506 -0.001832127 8 7 0.001748640 0.001410031 0.000285841 9 1 0.002703030 -0.000727492 -0.003398487 10 1 -0.000827524 -0.000998850 0.004195282 11 6 0.000035709 0.000227241 -0.000359364 12 1 0.000041898 -0.000048935 0.000058416 13 1 -0.000010529 -0.000126611 -0.000106220 14 1 -0.000047437 0.000000605 0.000121174 15 1 -0.000039097 -0.000013673 0.000061592 16 6 -0.000136722 -0.000059223 -0.000129341 17 1 -0.000000981 -0.000002866 0.000034273 18 1 0.000027783 0.000002663 0.000020795 19 1 -0.000004881 0.000012407 0.000005231 20 1 -0.000016148 -0.000118740 -0.000002945 21 1 -0.000749854 -0.000550113 0.000529059 22 1 -0.000705266 0.000351590 -0.000180110 23 1 0.000539611 0.000762081 0.000040417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093562 RMS 0.001104213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004214432 RMS 0.000798840 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.22D-04 DEPred=-3.07D-04 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 4.2426D-01 1.3914D+00 Trust test= 2.02D+00 RLast= 4.64D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- -0.00184 0.00607 0.00646 0.01451 0.01521 Eigenvalues --- 0.01551 0.01727 0.01876 0.01976 0.02133 Eigenvalues --- 0.02187 0.02188 0.02198 0.04631 0.06571 Eigenvalues --- 0.07024 0.07077 0.07093 0.07143 0.07173 Eigenvalues --- 0.12901 0.15522 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16036 0.22699 0.23418 Eigenvalues --- 0.23525 0.24697 0.24999 0.25013 0.25656 Eigenvalues --- 0.30946 0.31424 0.31678 0.33372 0.34045 Eigenvalues --- 0.34118 0.34260 0.34342 0.34343 0.34534 Eigenvalues --- 0.34634 0.34793 0.35165 0.35176 0.35301 Eigenvalues --- 0.37773 0.39137 0.41986 0.42672 0.45069 Eigenvalues --- 0.45968 0.46885 0.47095 Use linear search instead of GDIIS. RFO step: Lambda=-3.10514400D-03 EMin=-1.84250900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06997004 RMS(Int)= 0.05003182 Iteration 2 RMS(Cart)= 0.06424404 RMS(Int)= 0.00649640 Iteration 3 RMS(Cart)= 0.00705664 RMS(Int)= 0.00009181 Iteration 4 RMS(Cart)= 0.00007450 RMS(Int)= 0.00007000 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85945 -0.00076 0.00000 -0.00829 -0.00829 2.85116 R2 2.05925 0.00061 0.00000 0.00718 0.00718 2.06643 R3 2.06858 0.00022 0.00000 0.00438 0.00438 2.07296 R4 2.06424 -0.00014 0.00000 -0.00345 -0.00345 2.06079 R5 2.63387 -0.00025 0.00000 -0.00240 -0.00239 2.63148 R6 2.65323 0.00045 0.00000 0.00330 0.00331 2.65654 R7 2.63043 0.00025 0.00000 0.00290 0.00290 2.63333 R8 2.05343 -0.00001 0.00000 -0.00054 -0.00054 2.05289 R9 2.63216 -0.00000 0.00000 0.00000 -0.00001 2.63215 R10 2.85245 -0.00013 0.00000 -0.00154 -0.00154 2.85091 R11 2.63067 0.00013 0.00000 0.00125 0.00125 2.63192 R12 2.05145 0.00006 0.00000 0.00051 0.00051 2.05195 R13 2.65754 0.00034 0.00000 -0.00257 -0.00257 2.65497 R14 2.84881 -0.00018 0.00000 -0.00090 -0.00090 2.84790 R15 2.67186 -0.00373 0.00000 -0.01737 -0.01737 2.65450 R16 1.91593 -0.00421 0.00000 -0.02726 -0.02726 1.88867 R17 1.91529 -0.00421 0.00000 -0.02830 -0.02830 1.88699 R18 2.05984 0.00007 0.00000 0.00067 0.00067 2.06051 R19 2.07361 -0.00009 0.00000 -0.00093 -0.00093 2.07268 R20 2.06891 -0.00000 0.00000 -0.00012 -0.00012 2.06879 R21 2.06233 0.00003 0.00000 0.00026 0.00026 2.06259 R22 2.06723 0.00001 0.00000 -0.00003 -0.00003 2.06721 R23 2.06726 0.00001 0.00000 0.00004 0.00004 2.06730 A1 1.98034 -0.00125 0.00000 -0.03911 -0.03911 1.94123 A2 1.94765 0.00029 0.00000 0.01177 0.01168 1.95933 A3 1.92340 0.00028 0.00000 0.00813 0.00810 1.93150 A4 1.88079 0.00022 0.00000 0.00141 0.00135 1.88214 A5 1.85596 0.00063 0.00000 0.01927 0.01932 1.87529 A6 1.87014 -0.00009 0.00000 0.00067 0.00056 1.87070 A7 2.07149 0.00168 0.00000 0.03186 0.03181 2.10330 A8 2.13952 -0.00208 0.00000 -0.03704 -0.03708 2.10244 A9 2.07217 0.00040 0.00000 0.00520 0.00518 2.07735 A10 2.14030 -0.00012 0.00000 -0.00480 -0.00480 2.13551 A11 2.06355 0.00005 0.00000 0.00215 0.00214 2.06569 A12 2.07929 0.00007 0.00000 0.00261 0.00260 2.08190 A13 2.04827 -0.00011 0.00000 0.00007 0.00007 2.04834 A14 2.11376 0.00005 0.00000 0.00001 0.00001 2.11377 A15 2.12111 0.00005 0.00000 -0.00010 -0.00010 2.12101 A16 2.13301 0.00027 0.00000 0.00346 0.00345 2.13646 A17 2.08131 -0.00009 0.00000 -0.00064 -0.00064 2.08067 A18 2.06886 -0.00018 0.00000 -0.00282 -0.00282 2.06605 A19 2.07941 -0.00006 0.00000 -0.00257 -0.00257 2.07685 A20 2.10121 0.00030 0.00000 0.00648 0.00648 2.10769 A21 2.10256 -0.00023 0.00000 -0.00392 -0.00392 2.09864 A22 2.09265 -0.00038 0.00000 -0.00116 -0.00115 2.09150 A23 2.10985 -0.00075 0.00000 -0.01342 -0.01342 2.09643 A24 2.07971 0.00113 0.00000 0.01434 0.01432 2.09403 A25 1.99037 0.00076 0.00000 0.00482 0.00474 1.99510 A26 1.99874 0.00049 0.00000 -0.00481 -0.00489 1.99384 A27 1.94180 -0.00136 0.00000 -0.02703 -0.02715 1.91465 A28 1.93389 -0.00006 0.00000 0.00028 0.00028 1.93417 A29 1.95618 -0.00003 0.00000 -0.00071 -0.00071 1.95547 A30 1.94891 0.00015 0.00000 0.00197 0.00197 1.95088 A31 1.86854 0.00009 0.00000 0.00239 0.00239 1.87093 A32 1.88142 -0.00008 0.00000 -0.00172 -0.00172 1.87971 A33 1.87091 -0.00008 0.00000 -0.00232 -0.00232 1.86860 A34 1.94067 -0.00001 0.00000 -0.00004 -0.00004 1.94063 A35 1.94651 0.00005 0.00000 0.00065 0.00065 1.94716 A36 1.94656 -0.00002 0.00000 -0.00057 -0.00057 1.94599 A37 1.87822 -0.00002 0.00000 -0.00007 -0.00007 1.87815 A38 1.87821 -0.00000 0.00000 -0.00008 -0.00008 1.87813 A39 1.87008 -0.00001 0.00000 0.00010 0.00010 1.87018 D1 2.82661 -0.00041 0.00000 -0.39021 -0.39028 2.43633 D2 -0.31299 -0.00049 0.00000 -0.40773 -0.40775 -0.72074 D3 -1.32782 -0.00082 0.00000 -0.40827 -0.40831 -1.73613 D4 1.81577 -0.00090 0.00000 -0.42578 -0.42578 1.38999 D5 0.74771 -0.00057 0.00000 -0.39458 -0.39454 0.35317 D6 -2.39189 -0.00065 0.00000 -0.41209 -0.41200 -2.80390 D7 -3.12374 -0.00014 0.00000 -0.02227 -0.02263 3.13682 D8 0.00793 -0.00015 0.00000 -0.02716 -0.02745 -0.01952 D9 0.01594 -0.00007 0.00000 -0.00549 -0.00546 0.01048 D10 -3.13557 -0.00008 0.00000 -0.01038 -0.01028 3.13733 D11 3.10418 0.00020 0.00000 0.02474 0.02446 3.12864 D12 0.01057 0.00022 0.00000 0.03011 0.02982 0.04039 D13 -0.03542 0.00013 0.00000 0.00719 0.00722 -0.02820 D14 -3.12903 0.00015 0.00000 0.01255 0.01258 -3.11644 D15 0.00914 -0.00002 0.00000 0.00034 0.00028 0.00943 D16 3.14120 -0.00001 0.00000 -0.00173 -0.00175 3.13945 D17 -3.12244 -0.00001 0.00000 0.00527 0.00515 -3.11728 D18 0.00962 -0.00000 0.00000 0.00320 0.00312 0.01274 D19 -0.01519 0.00006 0.00000 0.00314 0.00316 -0.01202 D20 3.12678 0.00002 0.00000 -0.00106 -0.00104 3.12575 D21 3.13599 0.00005 0.00000 0.00522 0.00520 3.14119 D22 -0.00523 0.00001 0.00000 0.00101 0.00100 -0.00423 D23 -3.13645 -0.00001 0.00000 0.00237 0.00235 -3.13409 D24 -1.03994 -0.00000 0.00000 0.00270 0.00268 -1.03726 D25 1.05022 0.00001 0.00000 0.00288 0.00286 1.05308 D26 -0.00479 -0.00000 0.00000 0.00022 0.00024 -0.00455 D27 2.09171 0.00000 0.00000 0.00055 0.00057 2.09228 D28 -2.10131 0.00002 0.00000 0.00073 0.00075 -2.10056 D29 -0.00407 -0.00002 0.00000 -0.00136 -0.00133 -0.00541 D30 3.13741 -0.00002 0.00000 0.00078 0.00077 3.13819 D31 3.13714 0.00003 0.00000 0.00281 0.00284 3.13998 D32 -0.00456 0.00002 0.00000 0.00495 0.00494 0.00039 D33 0.02981 -0.00009 0.00000 -0.00403 -0.00406 0.02575 D34 3.12424 -0.00016 0.00000 -0.01005 -0.01018 3.11406 D35 -3.11168 -0.00008 0.00000 -0.00617 -0.00616 -3.11784 D36 -0.01724 -0.00015 0.00000 -0.01219 -0.01227 -0.02952 D37 -0.05330 0.00003 0.00000 0.00403 0.00404 -0.04926 D38 2.03280 0.00007 0.00000 0.00678 0.00680 2.03960 D39 -2.15088 0.00006 0.00000 0.00469 0.00471 -2.14617 D40 3.08818 0.00002 0.00000 0.00620 0.00618 3.09436 D41 -1.10890 0.00007 0.00000 0.00895 0.00893 -1.09997 D42 0.99061 0.00005 0.00000 0.00686 0.00684 0.99745 D43 -2.76580 0.00035 0.00000 -0.00457 -0.00464 -2.77045 D44 -0.50079 -0.00043 0.00000 -0.04399 -0.04397 -0.54476 D45 0.42343 0.00041 0.00000 0.00116 0.00114 0.42457 D46 2.68844 -0.00037 0.00000 -0.03826 -0.03819 2.65026 Item Value Threshold Converged? Maximum Force 0.004214 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.853893 0.001800 NO RMS Displacement 0.131173 0.001200 NO Predicted change in Energy=-2.973406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044651 -0.028299 0.008359 2 6 0 0.014348 -0.022597 1.515964 3 6 0 1.240710 -0.033572 2.175524 4 6 0 1.340084 -0.023203 3.565435 5 6 0 0.151848 -0.012729 4.292128 6 6 0 -1.098349 0.001746 3.678491 7 6 0 -1.168171 0.012629 2.275322 8 7 0 -2.418079 -0.006193 1.634576 9 1 0 -3.169916 0.349564 2.188707 10 1 0 -2.425221 0.431187 0.736940 11 6 0 -2.360881 0.008335 4.501387 12 1 0 -2.130224 -0.049811 5.565500 13 1 0 -2.948460 0.921417 4.346364 14 1 0 -3.010716 -0.837534 4.254978 15 1 0 0.194110 -0.019510 5.377132 16 6 0 2.683885 -0.038309 4.250973 17 1 0 2.572915 -0.034898 5.336789 18 1 0 3.263366 -0.925775 3.980303 19 1 0 3.283602 0.834595 3.976848 20 1 0 2.147540 -0.064928 1.578179 21 1 0 -0.843066 -0.681686 -0.354104 22 1 0 -0.216612 0.973315 -0.404589 23 1 0 0.892915 -0.393531 -0.412131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508770 0.000000 3 C 2.519680 1.392517 0.000000 4 C 3.817107 2.440882 1.393497 0.000000 5 C 4.288302 2.779585 2.380350 1.392874 0.000000 6 C 3.818515 2.432121 2.780531 2.441180 1.392750 7 C 2.530433 1.405779 2.411389 2.820818 2.410519 8 N 2.877191 2.435372 3.698663 4.225197 3.696910 9 H 3.829357 3.275763 4.427255 4.730162 3.948386 10 H 2.531614 2.600825 3.965422 4.731212 4.413356 11 C 5.055053 3.815156 4.287523 3.817609 2.521516 12 H 5.935647 4.582431 4.780732 4.005497 2.613561 13 H 5.305880 4.204825 4.813906 4.460242 3.238437 14 H 5.242726 4.161409 4.800532 4.479739 3.268561 15 H 5.374087 3.865351 3.368362 2.143715 1.085848 16 C 5.044282 3.821904 2.527897 1.508639 2.532501 17 H 5.936654 4.598382 3.430505 2.158172 2.636925 18 H 5.246406 4.176699 2.853838 2.164663 3.257673 19 H 5.250787 4.180760 2.858652 2.163872 3.259639 20 H 2.696549 2.134519 1.086345 2.145440 3.369130 21 H 1.093508 2.160257 3.340837 4.534592 4.798420 22 H 1.096963 2.175708 3.129631 4.379205 4.813232 23 H 1.090520 2.151051 2.635619 4.019718 4.777472 6 7 8 9 10 6 C 0.000000 7 C 1.404948 0.000000 8 N 2.432969 1.404699 0.000000 9 H 2.575233 2.031751 0.999441 0.000000 10 H 3.255416 2.030267 0.998550 1.633665 0.000000 11 C 1.507046 2.525459 2.867418 2.473755 3.788668 12 H 2.151332 3.428516 3.941691 3.555727 4.861417 13 H 2.171349 2.878288 2.914714 2.243111 3.679952 14 H 2.166535 2.834923 2.812268 2.388309 3.785373 15 H 2.134545 3.387930 4.564037 4.649618 5.347467 16 C 3.825524 4.329448 5.733811 6.218551 6.218666 17 H 4.028582 4.834311 6.214275 6.560361 6.808612 18 H 4.469446 4.840049 6.215052 6.798781 6.687359 19 H 4.470364 4.836228 6.221119 6.714209 6.576504 20 H 3.866724 3.389094 4.566344 5.368415 4.675890 21 H 4.098057 2.738913 2.625225 3.597721 2.220828 22 H 4.288701 3.001717 3.156594 3.979479 2.544591 23 H 4.566680 3.411076 3.911741 4.880895 3.607013 11 12 13 14 15 11 C 0.000000 12 H 1.090377 0.000000 13 H 1.096813 1.760422 0.000000 14 H 1.094759 1.764438 1.762422 0.000000 15 H 2.701053 2.332151 3.438542 3.492750 0.000000 16 C 5.051193 4.990367 5.714322 5.750413 2.732685 17 H 5.004209 4.708720 5.690435 5.743820 2.379197 18 H 5.725054 5.689550 6.490986 6.280711 3.491816 19 H 5.728703 5.710999 6.243611 6.518574 3.497892 20 H 5.373674 5.847925 5.882596 5.862574 4.272002 21 H 5.133779 6.090793 5.394166 5.095746 5.861849 22 H 5.440375 6.352218 5.480625 5.726933 5.880705 23 H 5.906889 6.707428 6.255279 6.100604 5.843268 16 17 18 19 20 16 C 0.000000 17 H 1.091477 0.000000 18 H 1.093918 1.763644 0.000000 19 H 1.093969 1.763670 1.760490 0.000000 20 H 2.726207 3.782723 2.785018 2.802391 0.000000 21 H 5.836099 6.668847 5.975738 6.171357 3.613562 22 H 5.577681 6.462304 5.911350 5.609611 3.255538 23 H 5.007823 6.000091 5.019541 5.146535 2.375583 21 22 23 21 H 0.000000 22 H 1.770316 0.000000 23 H 1.760690 1.760503 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 -1.106333 2.538250 -0.022851 2 6 0 -0.374835 1.218691 -0.014875 3 6 0 1.017149 1.182074 -0.002980 4 6 0 1.731611 -0.014255 0.010304 5 6 0 0.997946 -1.198197 -0.000293 6 6 0 -0.394694 -1.213341 -0.009087 7 6 0 -1.089098 0.007973 -0.000595 8 7 0 -2.493134 0.017413 -0.042695 9 1 0 -2.920676 -0.818545 0.299746 10 1 0 -2.911017 0.812383 0.393767 11 6 0 -1.151297 -2.516603 -0.024845 12 1 0 -0.465215 -3.362414 -0.077932 13 1 0 -1.760823 -2.649602 0.877256 14 1 0 -1.828311 -2.582858 -0.882608 15 1 0 1.524399 -2.147874 -0.005440 16 6 0 3.240202 -0.021156 0.020228 17 1 0 3.630060 -1.040630 0.022482 18 1 0 3.650371 0.488089 -0.856749 19 1 0 3.637614 0.487093 0.903695 20 1 0 1.558199 2.123975 -0.018285 21 1 0 -1.971449 2.507272 -0.690964 22 1 0 -1.462460 2.822020 0.975134 23 1 0 -0.452651 3.338584 -0.371276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7384889 1.2580330 0.7405584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.0428208777 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 -0.001315 0.002211 -0.009195 Ang= -1.09 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678019006 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0045 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 0.000181643 -0.001587739 0.000653679 2 6 0.000930870 0.001653690 -0.000403267 3 6 -0.000826428 -0.001046479 -0.000651107 4 6 -0.000821887 -0.000518106 0.000523386 5 6 0.000617818 -0.000154463 0.000302452 6 6 -0.000549033 0.000086464 -0.000717138 7 6 0.002070560 0.000043658 0.002014018 8 7 0.004910270 -0.005033999 0.002529528 9 1 -0.007147484 0.002331600 0.006091495 10 1 0.000256314 0.003319189 -0.010175522 11 6 0.000275595 -0.000095965 0.000511273 12 1 -0.000115459 0.000121856 -0.000063885 13 1 0.000012512 0.000165808 0.000035666 14 1 0.000072716 -0.000219958 -0.000012384 15 1 0.000109067 0.000133208 -0.000035279 16 6 0.000106383 0.000089283 0.000094143 17 1 0.000018213 0.000005819 -0.000052580 18 1 0.000020594 -0.000020167 -0.000027584 19 1 0.000075860 -0.000004791 0.000027233 20 1 -0.000026682 0.000333962 0.000023360 21 1 0.000455519 0.000105317 -0.000880505 22 1 -0.000959385 -0.000321416 0.000373396 23 1 0.000332425 0.000613231 -0.000160376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175522 RMS 0.002040347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010599236 RMS 0.001442048 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.69D-03 DEPred=-2.97D-03 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.1352D-01 3.0106D+00 Trust test= 5.70D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00622 0.00646 0.01458 0.01524 Eigenvalues --- 0.01553 0.01770 0.01909 0.01983 0.02140 Eigenvalues --- 0.02189 0.02193 0.02199 0.04987 0.06852 Eigenvalues --- 0.07025 0.07075 0.07094 0.07131 0.07137 Eigenvalues --- 0.13138 0.15961 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16015 0.16304 0.23417 0.23471 Eigenvalues --- 0.24697 0.24913 0.24998 0.25138 0.26397 Eigenvalues --- 0.31118 0.31436 0.31680 0.34022 0.34116 Eigenvalues --- 0.34247 0.34342 0.34343 0.34531 0.34634 Eigenvalues --- 0.34792 0.34878 0.35166 0.35295 0.37764 Eigenvalues --- 0.38989 0.41976 0.42393 0.44956 0.45923 Eigenvalues --- 0.46797 0.47084 0.65709 RFO step: Lambda=-8.88844418D-04 EMin= 7.04731103D-04 Quartic linear search produced a step of 0.18169. Iteration 1 RMS(Cart)= 0.06455278 RMS(Int)= 0.01340021 Iteration 2 RMS(Cart)= 0.01749963 RMS(Int)= 0.00044521 Iteration 3 RMS(Cart)= 0.00047915 RMS(Int)= 0.00001388 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85116 0.00002 -0.00151 -0.00319 -0.00470 2.84647 R2 2.06643 -0.00010 0.00130 0.00217 0.00347 2.06990 R3 2.07296 -0.00028 0.00080 0.00125 0.00205 2.07501 R4 2.06079 0.00014 -0.00063 -0.00121 -0.00184 2.05894 R5 2.63148 -0.00085 -0.00043 -0.00247 -0.00290 2.62858 R6 2.65654 0.00047 0.00060 0.00127 0.00187 2.65841 R7 2.63333 0.00037 0.00053 0.00168 0.00220 2.63553 R8 2.05289 -0.00004 -0.00010 -0.00035 -0.00044 2.05245 R9 2.63215 -0.00063 -0.00000 -0.00131 -0.00132 2.63083 R10 2.85091 0.00021 -0.00028 0.00039 0.00011 2.85102 R11 2.63192 0.00030 0.00023 0.00148 0.00171 2.63362 R12 2.05195 -0.00003 0.00009 0.00003 0.00012 2.05208 R13 2.65497 0.00020 -0.00047 -0.00018 -0.00065 2.65432 R14 2.84790 0.00005 -0.00016 -0.00030 -0.00047 2.84744 R15 2.65450 0.00246 -0.00316 -0.00149 -0.00464 2.64985 R16 1.88867 0.00958 -0.00495 0.01426 0.00931 1.89798 R17 1.88699 0.01060 -0.00514 0.01690 0.01175 1.89874 R18 2.06051 -0.00009 0.00012 -0.00005 0.00007 2.06059 R19 2.07268 0.00013 -0.00017 0.00019 0.00002 2.07270 R20 2.06879 0.00013 -0.00002 0.00019 0.00017 2.06896 R21 2.06259 -0.00005 0.00005 -0.00007 -0.00003 2.06257 R22 2.06721 0.00003 -0.00000 0.00012 0.00011 2.06732 R23 2.06730 0.00003 0.00001 0.00008 0.00009 2.06739 A1 1.94123 0.00145 -0.00711 -0.00559 -0.01270 1.92853 A2 1.95933 -0.00077 0.00212 0.00024 0.00232 1.96166 A3 1.93150 0.00011 0.00147 0.00177 0.00324 1.93474 A4 1.88214 -0.00064 0.00025 -0.00254 -0.00233 1.87981 A5 1.87529 -0.00037 0.00351 0.00637 0.00990 1.88519 A6 1.87070 0.00017 0.00010 0.00014 0.00022 1.87091 A7 2.10330 -0.00025 0.00578 0.01025 0.01602 2.11931 A8 2.10244 0.00055 -0.00674 -0.01047 -0.01722 2.08522 A9 2.07735 -0.00029 0.00094 0.00029 0.00122 2.07857 A10 2.13551 0.00025 -0.00087 -0.00086 -0.00173 2.13378 A11 2.06569 -0.00012 0.00039 0.00050 0.00088 2.06657 A12 2.08190 -0.00013 0.00047 0.00035 0.00083 2.08272 A13 2.04834 0.00021 0.00001 0.00082 0.00083 2.04918 A14 2.11377 -0.00018 0.00000 -0.00075 -0.00075 2.11302 A15 2.12101 -0.00002 -0.00002 -0.00004 -0.00006 2.12095 A16 2.13646 -0.00020 0.00063 0.00042 0.00104 2.13750 A17 2.08067 -0.00001 -0.00012 -0.00071 -0.00083 2.07984 A18 2.06605 0.00021 -0.00051 0.00030 -0.00021 2.06584 A19 2.07685 -0.00006 -0.00047 -0.00168 -0.00215 2.07470 A20 2.10769 -0.00061 0.00118 -0.00095 0.00022 2.10792 A21 2.09864 0.00067 -0.00071 0.00263 0.00192 2.10057 A22 2.09150 0.00010 -0.00021 0.00107 0.00086 2.09236 A23 2.09643 -0.00038 -0.00244 -0.00839 -0.01082 2.08560 A24 2.09403 0.00028 0.00260 0.00740 0.01000 2.10403 A25 1.99510 -0.00022 0.00086 0.00551 0.00634 2.00144 A26 1.99384 0.00064 -0.00089 0.00745 0.00652 2.00037 A27 1.91465 0.00094 -0.00493 0.00024 -0.00474 1.90990 A28 1.93417 0.00015 0.00005 0.00035 0.00040 1.93457 A29 1.95547 -0.00005 -0.00013 -0.00081 -0.00094 1.95453 A30 1.95088 -0.00017 0.00036 -0.00001 0.00035 1.95123 A31 1.87093 -0.00011 0.00043 0.00002 0.00046 1.87139 A32 1.87971 0.00000 -0.00031 -0.00106 -0.00137 1.87834 A33 1.86860 0.00017 -0.00042 0.00152 0.00110 1.86970 A34 1.94063 0.00001 -0.00001 0.00001 -0.00000 1.94063 A35 1.94716 -0.00004 0.00012 0.00009 0.00021 1.94737 A36 1.94599 0.00011 -0.00010 0.00035 0.00025 1.94624 A37 1.87815 0.00000 -0.00001 -0.00004 -0.00005 1.87810 A38 1.87813 -0.00004 -0.00001 -0.00020 -0.00021 1.87792 A39 1.87018 -0.00004 0.00002 -0.00025 -0.00023 1.86995 D1 2.43633 -0.00042 -0.07091 -0.17204 -0.24298 2.19335 D2 -0.72074 -0.00023 -0.07409 -0.16744 -0.24155 -0.96229 D3 -1.73613 -0.00075 -0.07419 -0.17912 -0.25330 -1.98943 D4 1.38999 -0.00056 -0.07736 -0.17451 -0.25187 1.13812 D5 0.35317 -0.00097 -0.07169 -0.17756 -0.24923 0.10394 D6 -2.80390 -0.00079 -0.07486 -0.17296 -0.24779 -3.05169 D7 3.13682 0.00024 -0.00411 0.00579 0.00163 3.13846 D8 -0.01952 0.00029 -0.00499 0.00501 -0.00002 -0.01953 D9 0.01048 0.00005 -0.00099 0.00135 0.00037 0.01085 D10 3.13733 0.00010 -0.00187 0.00057 -0.00128 3.13605 D11 3.12864 -0.00014 0.00444 -0.00336 0.00105 3.12969 D12 0.04039 -0.00017 0.00542 -0.00541 -0.00003 0.04036 D13 -0.02820 0.00004 0.00131 0.00127 0.00258 -0.02562 D14 -3.11644 0.00001 0.00229 -0.00079 0.00150 -3.11494 D15 0.00943 -0.00010 0.00005 -0.00300 -0.00296 0.00647 D16 3.13945 -0.00002 -0.00032 0.00042 0.00010 3.13955 D17 -3.11728 -0.00015 0.00094 -0.00222 -0.00130 -3.11858 D18 0.01274 -0.00006 0.00057 0.00121 0.00176 0.01450 D19 -0.01202 0.00006 0.00057 0.00209 0.00267 -0.00935 D20 3.12575 0.00011 -0.00019 0.00252 0.00234 3.12808 D21 3.14119 -0.00003 0.00095 -0.00134 -0.00040 3.14079 D22 -0.00423 0.00003 0.00018 -0.00091 -0.00073 -0.00496 D23 -3.13409 -0.00003 0.00043 -0.00149 -0.00106 -3.13515 D24 -1.03726 -0.00005 0.00049 -0.00147 -0.00098 -1.03824 D25 1.05308 -0.00005 0.00052 -0.00148 -0.00096 1.05212 D26 -0.00455 0.00006 0.00004 0.00209 0.00213 -0.00242 D27 2.09228 0.00004 0.00010 0.00211 0.00221 2.09449 D28 -2.10056 0.00004 0.00014 0.00209 0.00223 -2.09833 D29 -0.00541 0.00003 -0.00024 0.00043 0.00020 -0.00521 D30 3.13819 -0.00002 0.00014 -0.00069 -0.00055 3.13764 D31 3.13998 -0.00002 0.00052 0.00001 0.00053 3.14051 D32 0.00039 -0.00007 0.00090 -0.00111 -0.00021 0.00017 D33 0.02575 -0.00008 -0.00074 -0.00215 -0.00289 0.02285 D34 3.11406 -0.00007 -0.00185 -0.00058 -0.00244 3.11162 D35 -3.11784 -0.00003 -0.00112 -0.00104 -0.00215 -3.11999 D36 -0.02952 -0.00002 -0.00223 0.00053 -0.00171 -0.03122 D37 -0.04926 0.00009 0.00073 -0.00170 -0.00096 -0.05022 D38 2.03960 0.00003 0.00124 -0.00198 -0.00074 2.03886 D39 -2.14617 0.00010 0.00086 -0.00059 0.00027 -2.14590 D40 3.09436 0.00004 0.00112 -0.00283 -0.00171 3.09265 D41 -1.09997 -0.00002 0.00162 -0.00311 -0.00149 -1.10146 D42 0.99745 0.00005 0.00124 -0.00172 -0.00048 0.99697 D43 -2.77045 -0.00074 -0.00084 -0.01175 -0.01261 -2.78306 D44 -0.54476 0.00098 -0.00799 0.00046 -0.00752 -0.55228 D45 0.42457 -0.00077 0.00021 -0.01361 -0.01342 0.41115 D46 2.65026 0.00096 -0.00694 -0.00141 -0.00832 2.64193 Item Value Threshold Converged? Maximum Force 0.010599 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.491046 0.001800 NO RMS Displacement 0.079524 0.001200 NO Predicted change in Energy=-7.891928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059359 -0.030234 0.013479 2 6 0 0.022525 -0.024340 1.517526 3 6 0 1.246908 -0.044390 2.177312 4 6 0 1.342930 -0.035623 3.568638 5 6 0 0.154216 -0.013620 4.292952 6 6 0 -1.096237 0.010512 3.678091 7 6 0 -1.162063 0.019172 2.275057 8 7 0 -2.401602 0.007147 1.619555 9 1 0 -3.168074 0.358048 2.165578 10 1 0 -2.402605 0.450982 0.718126 11 6 0 -2.359168 0.028732 4.499745 12 1 0 -2.130382 -0.030908 5.564221 13 1 0 -2.937882 0.947164 4.342914 14 1 0 -3.016026 -0.812095 4.254308 15 1 0 0.195507 -0.019123 5.378064 16 6 0 2.685428 -0.060518 4.256565 17 1 0 2.572583 -0.055994 5.342170 18 1 0 3.259021 -0.952269 3.987197 19 1 0 3.292274 0.807839 3.983498 20 1 0 2.154253 -0.083286 1.581621 21 1 0 -0.693358 -0.853553 -0.332886 22 1 0 -0.476462 0.903470 -0.386433 23 1 0 0.928550 -0.156900 -0.428225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506286 0.000000 3 C 2.527590 1.390983 0.000000 4 C 3.821727 2.439397 1.394663 0.000000 5 C 4.284831 2.778569 2.381356 1.392177 0.000000 6 C 3.808695 2.433287 2.783106 2.442057 1.393652 7 C 2.516571 1.406768 2.411791 2.819813 2.409474 8 N 2.840242 2.426478 3.691257 4.221644 3.698606 9 H 3.800842 3.278127 4.433302 4.740540 3.962508 10 H 2.493771 2.597350 3.961510 4.731938 4.419567 11 C 5.041744 3.816924 4.289852 3.817936 2.522232 12 H 5.924514 4.583753 4.783034 4.005779 2.614538 13 H 5.290105 4.206026 4.815130 4.459902 3.238313 14 H 5.228558 4.164533 4.803738 4.480352 3.269478 15 H 5.370647 3.864415 3.369109 2.142633 1.085912 16 C 5.053568 3.820300 2.528417 1.508696 2.531909 17 H 5.943293 4.596923 3.431308 2.158211 2.636504 18 H 5.258538 4.175551 2.854562 2.164910 3.257969 19 H 5.262781 4.179090 2.858692 2.164135 3.258522 20 H 2.713293 2.133505 1.086110 2.146801 3.369914 21 H 1.095344 2.150374 3.274214 4.476312 4.777263 22 H 1.098047 2.175978 3.231290 4.453614 4.809933 23 H 1.089546 2.150441 2.627325 4.020116 4.786401 6 7 8 9 10 6 C 0.000000 7 C 1.404604 0.000000 8 N 2.437532 1.402243 0.000000 9 H 2.588627 2.037376 1.004367 0.000000 10 H 3.265273 2.037017 1.004771 1.640030 0.000000 11 C 1.506799 2.526339 2.880584 2.492211 3.805368 12 H 2.151431 3.429103 3.954162 3.574754 4.877598 13 H 2.170476 2.879363 2.930514 2.267342 3.697541 14 H 2.166633 2.836480 2.826765 2.398990 3.804765 15 H 2.135272 3.387199 4.568595 4.666477 5.355951 16 C 3.826313 4.328500 5.730295 6.229841 6.218542 17 H 4.029122 4.833261 6.213241 6.573988 6.811116 18 H 4.471103 4.839535 6.210383 6.807553 6.686549 19 H 4.470798 4.835482 6.216877 6.726310 6.574317 20 H 3.869066 3.389587 4.556910 5.372425 4.668620 21 H 4.122724 2.789749 2.733299 3.719478 2.393315 22 H 4.207357 2.887137 2.921223 3.749002 2.266014 23 H 4.581443 3.421900 3.912828 4.875993 3.574945 11 12 13 14 15 11 C 0.000000 12 H 1.090416 0.000000 13 H 1.096824 1.760759 0.000000 14 H 1.094848 1.763658 1.763221 0.000000 15 H 2.701869 2.333356 3.438513 3.493648 0.000000 16 C 5.051243 4.990277 5.713537 5.750779 2.731151 17 H 5.003901 4.708271 5.689470 5.743491 2.377633 18 H 5.726178 5.690481 6.491224 6.282294 3.491474 19 H 5.728203 5.710287 6.242070 6.518603 3.495518 20 H 5.375776 5.849952 5.883571 5.865681 4.272445 21 H 5.187261 6.125165 5.490316 5.141873 5.839633 22 H 5.308907 6.246503 5.331719 5.561388 5.876407 23 H 5.926925 6.729215 6.239553 6.157522 5.854001 16 17 18 19 20 16 C 0.000000 17 H 1.091464 0.000000 18 H 1.093978 1.763649 0.000000 19 H 1.094016 1.763562 1.760426 0.000000 20 H 2.727268 3.783844 2.786115 2.803250 0.000000 21 H 5.753969 6.596115 5.856122 6.105462 3.516751 22 H 5.699496 6.560042 6.043694 5.771379 3.430392 23 H 5.004314 6.000873 5.055656 5.097177 2.355259 21 22 23 21 H 0.000000 22 H 1.771170 0.000000 23 H 1.767768 1.760736 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 -1.149309 2.512324 -0.022065 2 6 0 -0.383422 1.215309 -0.013984 3 6 0 1.007353 1.194323 -0.002238 4 6 0 1.733749 0.003816 0.009077 5 6 0 1.012656 -1.187026 0.000270 6 6 0 -0.380628 -1.217970 -0.008069 7 6 0 -1.086037 -0.003365 -0.001180 8 7 0 -2.487542 0.007217 -0.045383 9 1 0 -2.923838 -0.834738 0.285543 10 1 0 -2.914227 0.801387 0.398237 11 6 0 -1.122596 -2.529349 -0.022578 12 1 0 -0.427531 -3.367810 -0.076217 13 1 0 -1.729431 -2.667830 0.880526 14 1 0 -1.799069 -2.604246 -0.880172 15 1 0 1.549661 -2.130853 -0.004112 16 6 0 3.242388 0.012351 0.019044 17 1 0 3.642656 -1.003068 0.020687 18 1 0 3.647582 0.526361 -0.857540 19 1 0 3.634825 0.523988 0.902838 20 1 0 1.538529 2.141556 -0.017612 21 1 0 -1.852437 2.537317 -0.861568 22 1 0 -1.725194 2.663850 0.900488 23 1 0 -0.473652 3.361085 -0.123082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7448395 1.2564968 0.7411708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1869403023 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.000944 0.001398 -0.005660 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678666017 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0045 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 0.001045232 -0.002097041 0.000605429 2 6 -0.000709160 0.002940410 0.000259582 3 6 -0.000396731 -0.001072290 -0.000772139 4 6 -0.000620337 -0.000531924 0.000158668 5 6 0.000379756 -0.000341540 0.000297082 6 6 -0.000593723 -0.000028311 -0.001146022 7 6 0.003216492 0.000170775 0.002206131 8 7 -0.000638342 -0.001566384 0.000799546 9 1 -0.003610505 0.000729219 0.004069154 10 1 0.001060810 0.000707228 -0.005301968 11 6 0.000110594 -0.000037589 0.000406071 12 1 -0.000068674 0.000190517 -0.000075532 13 1 -0.000072681 0.000066217 0.000032030 14 1 0.000044220 -0.000134139 -0.000075023 15 1 0.000040240 0.000153049 -0.000068594 16 6 0.000133635 0.000070628 0.000052351 17 1 0.000002767 -0.000004742 -0.000043617 18 1 -0.000007595 -0.000009361 -0.000026347 19 1 0.000051702 -0.000008611 0.000010227 20 1 0.000123364 0.000571536 -0.000011326 21 1 0.000305847 0.001058525 -0.001473427 22 1 -0.000200814 -0.000883983 0.000556263 23 1 0.000403903 0.000057810 -0.000458539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301968 RMS 0.001226794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005222245 RMS 0.000986431 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -6.47D-04 DEPred=-7.89D-04 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 1.2000D+00 1.8262D+00 Trust test= 8.20D-01 RLast= 6.09D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00621 0.00646 0.01455 0.01519 Eigenvalues --- 0.01547 0.01784 0.01918 0.01984 0.02133 Eigenvalues --- 0.02180 0.02191 0.02198 0.04699 0.06908 Eigenvalues --- 0.07023 0.07071 0.07077 0.07093 0.07135 Eigenvalues --- 0.13047 0.15917 0.15966 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16023 0.16220 0.23412 0.23458 Eigenvalues --- 0.24469 0.24825 0.24993 0.25028 0.27823 Eigenvalues --- 0.31275 0.31425 0.31668 0.33295 0.34025 Eigenvalues --- 0.34123 0.34340 0.34342 0.34365 0.34571 Eigenvalues --- 0.34634 0.34793 0.34958 0.35172 0.35296 Eigenvalues --- 0.37813 0.40904 0.42087 0.43943 0.45202 Eigenvalues --- 0.46002 0.46800 0.47171 RFO step: Lambda=-5.05216844D-04 EMin= 2.09516660D-03 Quartic linear search produced a step of 0.05638. Iteration 1 RMS(Cart)= 0.01429499 RMS(Int)= 0.00016019 Iteration 2 RMS(Cart)= 0.00018498 RMS(Int)= 0.00004209 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84647 0.00069 -0.00026 0.00129 0.00103 2.84750 R2 2.06990 -0.00051 0.00020 -0.00114 -0.00094 2.06896 R3 2.07501 -0.00088 0.00012 -0.00267 -0.00256 2.07245 R4 2.05894 0.00055 -0.00010 0.00166 0.00156 2.06050 R5 2.62858 -0.00054 -0.00016 -0.00169 -0.00184 2.62674 R6 2.65841 0.00120 0.00011 0.00299 0.00310 2.66151 R7 2.63553 0.00003 0.00012 0.00020 0.00033 2.63586 R8 2.05245 0.00009 -0.00002 0.00026 0.00023 2.05268 R9 2.63083 -0.00048 -0.00007 -0.00151 -0.00159 2.62924 R10 2.85102 0.00016 0.00001 0.00072 0.00072 2.85175 R11 2.63362 0.00009 0.00010 0.00067 0.00075 2.63437 R12 2.05208 -0.00007 0.00001 -0.00019 -0.00019 2.05189 R13 2.65432 -0.00054 -0.00004 -0.00009 -0.00013 2.65419 R14 2.84744 0.00015 -0.00003 0.00016 0.00013 2.84757 R15 2.64985 0.00302 -0.00026 0.00411 0.00385 2.65370 R16 1.89798 0.00522 0.00052 0.01600 0.01653 1.91451 R17 1.89874 0.00507 0.00066 0.01662 0.01728 1.91602 R18 2.06059 -0.00010 0.00000 -0.00032 -0.00031 2.06027 R19 2.07270 0.00009 0.00000 0.00038 0.00038 2.07308 R20 2.06896 0.00009 0.00001 0.00033 0.00034 2.06930 R21 2.06257 -0.00004 -0.00000 -0.00014 -0.00014 2.06243 R22 2.06732 0.00001 0.00001 0.00010 0.00010 2.06742 R23 2.06739 0.00002 0.00001 0.00008 0.00009 2.06747 A1 1.92853 0.00256 -0.00072 0.01806 0.01732 1.94585 A2 1.96166 -0.00099 0.00013 -0.00917 -0.00902 1.95263 A3 1.93474 0.00015 0.00018 0.00189 0.00202 1.93676 A4 1.87981 -0.00110 -0.00013 -0.00937 -0.00946 1.87035 A5 1.88519 -0.00084 0.00056 -0.00100 -0.00052 1.88467 A6 1.87091 0.00011 0.00001 -0.00103 -0.00103 1.86989 A7 2.11931 -0.00245 0.00090 -0.00929 -0.00848 2.11083 A8 2.08522 0.00298 -0.00097 0.01137 0.01030 2.09552 A9 2.07857 -0.00053 0.00007 -0.00179 -0.00178 2.07679 A10 2.13378 0.00032 -0.00010 0.00174 0.00166 2.13543 A11 2.06657 -0.00010 0.00005 -0.00038 -0.00035 2.06622 A12 2.08272 -0.00022 0.00005 -0.00124 -0.00122 2.08151 A13 2.04918 0.00018 0.00005 0.00036 0.00040 2.04957 A14 2.11302 -0.00021 -0.00004 -0.00078 -0.00084 2.11219 A15 2.12095 0.00003 -0.00000 0.00049 0.00047 2.12143 A16 2.13750 -0.00020 0.00006 -0.00082 -0.00077 2.13673 A17 2.07984 0.00006 -0.00005 -0.00009 -0.00013 2.07971 A18 2.06584 0.00014 -0.00001 0.00091 0.00091 2.06675 A19 2.07470 0.00020 -0.00012 0.00074 0.00060 2.07530 A20 2.10792 -0.00037 0.00001 -0.00256 -0.00255 2.10537 A21 2.10057 0.00017 0.00011 0.00183 0.00194 2.10250 A22 2.09236 0.00004 0.00005 0.00008 0.00013 2.09248 A23 2.08560 0.00162 -0.00061 0.00412 0.00350 2.08910 A24 2.10403 -0.00167 0.00056 -0.00460 -0.00405 2.09997 A25 2.00144 -0.00077 0.00036 0.00297 0.00320 2.00464 A26 2.00037 -0.00010 0.00037 0.00867 0.00891 2.00928 A27 1.90990 0.00170 -0.00027 0.01575 0.01529 1.92520 A28 1.93457 0.00010 0.00002 0.00028 0.00030 1.93487 A29 1.95453 0.00007 -0.00005 0.00012 0.00006 1.95460 A30 1.95123 -0.00018 0.00002 -0.00080 -0.00078 1.95045 A31 1.87139 -0.00012 0.00003 -0.00093 -0.00090 1.87049 A32 1.87834 0.00008 -0.00008 0.00025 0.00017 1.87851 A33 1.86970 0.00006 0.00006 0.00111 0.00117 1.87087 A34 1.94063 -0.00000 -0.00000 -0.00005 -0.00005 1.94058 A35 1.94737 -0.00005 0.00001 -0.00022 -0.00021 1.94716 A36 1.94624 0.00008 0.00001 0.00065 0.00067 1.94691 A37 1.87810 0.00002 -0.00000 -0.00007 -0.00007 1.87803 A38 1.87792 -0.00002 -0.00001 -0.00007 -0.00008 1.87784 A39 1.86995 -0.00002 -0.00001 -0.00028 -0.00029 1.86966 D1 2.19335 0.00005 -0.01370 -0.00301 -0.01667 2.17668 D2 -0.96229 0.00039 -0.01362 0.02171 0.00815 -0.95413 D3 -1.98943 -0.00023 -0.01428 -0.00855 -0.02286 -2.01230 D4 1.13812 0.00011 -0.01420 0.01617 0.00196 1.14008 D5 0.10394 -0.00066 -0.01405 -0.01476 -0.02885 0.07509 D6 -3.05169 -0.00032 -0.01397 0.00996 -0.00403 -3.05572 D7 3.13846 0.00035 0.00009 0.02092 0.02088 -3.12385 D8 -0.01953 0.00050 -0.00000 0.02906 0.02895 0.00942 D9 0.01085 -0.00002 0.00002 -0.00381 -0.00377 0.00708 D10 3.13605 0.00014 -0.00007 0.00433 0.00430 3.14034 D11 3.12969 -0.00016 0.00006 -0.01131 -0.01138 3.11831 D12 0.04036 0.00006 -0.00000 -0.00252 -0.00260 0.03776 D13 -0.02562 0.00015 0.00015 0.01276 0.01291 -0.01271 D14 -3.11494 0.00038 0.00008 0.02156 0.02168 -3.09326 D15 0.00647 -0.00009 -0.00017 -0.00549 -0.00568 0.00079 D16 3.13955 0.00001 0.00001 0.00246 0.00245 -3.14118 D17 -3.11858 -0.00025 -0.00007 -0.01371 -0.01382 -3.13240 D18 0.01450 -0.00015 0.00010 -0.00576 -0.00569 0.00881 D19 -0.00935 0.00007 0.00015 0.00606 0.00622 -0.00314 D20 3.12808 0.00014 0.00013 0.00796 0.00811 3.13619 D21 3.14079 -0.00003 -0.00002 -0.00192 -0.00195 3.13884 D22 -0.00496 0.00004 -0.00004 -0.00001 -0.00006 -0.00502 D23 -3.13515 -0.00004 -0.00006 -0.00398 -0.00405 -3.13920 D24 -1.03824 -0.00005 -0.00006 -0.00425 -0.00431 -1.04255 D25 1.05212 -0.00007 -0.00005 -0.00430 -0.00436 1.04776 D26 -0.00242 0.00007 0.00012 0.00429 0.00442 0.00200 D27 2.09449 0.00005 0.00012 0.00402 0.00416 2.09864 D28 -2.09833 0.00004 0.00013 0.00397 0.00410 -2.09423 D29 -0.00521 0.00006 0.00001 0.00268 0.00271 -0.00250 D30 3.13764 -0.00002 -0.00003 -0.00419 -0.00422 3.13342 D31 3.14051 -0.00001 0.00003 0.00080 0.00083 3.14134 D32 0.00017 -0.00009 -0.00001 -0.00608 -0.00609 -0.00592 D33 0.02285 -0.00017 -0.00016 -0.01218 -0.01237 0.01049 D34 3.11162 -0.00030 -0.00014 -0.02080 -0.02097 3.09065 D35 -3.11999 -0.00009 -0.00012 -0.00533 -0.00546 -3.12545 D36 -0.03122 -0.00022 -0.00010 -0.01396 -0.01406 -0.04528 D37 -0.05022 0.00014 -0.00005 0.01369 0.01364 -0.03658 D38 2.03886 0.00009 -0.00004 0.01278 0.01274 2.05160 D39 -2.14590 0.00009 0.00001 0.01372 0.01374 -2.13216 D40 3.09265 0.00006 -0.00010 0.00671 0.00661 3.09925 D41 -1.10146 0.00001 -0.00008 0.00580 0.00571 -1.09575 D42 0.99697 0.00001 -0.00003 0.00674 0.00671 1.00368 D43 -2.78306 -0.00068 -0.00071 -0.00642 -0.00720 -2.79026 D44 -0.55228 0.00097 -0.00042 0.02725 0.02689 -0.52540 D45 0.41115 -0.00050 -0.00076 0.00229 0.00148 0.41264 D46 2.64193 0.00115 -0.00047 0.03597 0.03557 2.67751 Item Value Threshold Converged? Maximum Force 0.005222 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.064439 0.001800 NO RMS Displacement 0.014329 0.001200 NO Predicted change in Energy=-2.576923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047698 -0.028945 0.011566 2 6 0 0.020685 -0.007889 1.516696 3 6 0 1.243483 -0.036777 2.177045 4 6 0 1.340446 -0.039315 3.568504 5 6 0 0.153419 -0.012501 4.293807 6 6 0 -1.097472 0.019776 3.679311 7 6 0 -1.164691 0.028581 2.276413 8 7 0 -2.408971 -0.000851 1.626106 9 1 0 -3.186178 0.342279 2.178021 10 1 0 -2.421885 0.416882 0.702333 11 6 0 -2.358052 0.037495 4.504706 12 1 0 -2.126196 -0.015498 5.568698 13 1 0 -2.940532 0.953354 4.345385 14 1 0 -3.011838 -0.807670 4.265236 15 1 0 0.196112 -0.018856 5.378762 16 6 0 2.684302 -0.070524 4.254358 17 1 0 2.573127 -0.070622 5.340072 18 1 0 3.255082 -0.962665 3.980130 19 1 0 3.293485 0.797228 3.984413 20 1 0 2.151426 -0.065989 1.581487 21 1 0 -0.671914 -0.852510 -0.350072 22 1 0 -0.471048 0.899070 -0.391302 23 1 0 0.945884 -0.143839 -0.422601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506830 0.000000 3 C 2.521212 1.390011 0.000000 4 C 3.818228 2.439810 1.394836 0.000000 5 C 4.286993 2.780285 2.381072 1.391335 0.000000 6 C 3.815331 2.434737 2.782098 2.441150 1.394050 7 C 2.525968 1.408409 2.411109 2.819543 2.410183 8 N 2.860619 2.432128 3.693946 4.222856 3.699000 9 H 3.831630 3.293013 4.445849 4.750724 3.969298 10 H 2.512505 2.609552 3.976871 4.751651 4.440185 11 C 5.052767 3.819510 4.288889 3.815922 2.520807 12 H 5.933132 4.585617 4.781056 4.002368 2.611897 13 H 5.302395 4.206457 4.815396 4.462702 3.241616 14 H 5.242733 4.170170 4.802350 4.474168 3.263735 15 H 5.372740 3.866063 3.368723 2.141717 1.085813 16 C 5.046469 3.820154 2.528306 1.509079 2.531855 17 H 5.938302 4.597510 3.431302 2.158456 2.636860 18 H 5.246875 4.176294 2.855681 2.165143 3.259067 19 H 5.256385 4.177207 2.857386 2.164981 3.257514 20 H 2.702253 2.132517 1.086234 2.146308 3.369209 21 H 1.094845 2.162845 3.274215 4.479522 4.790866 22 H 1.096694 2.169062 3.226737 4.454452 4.813643 23 H 1.090370 2.152986 2.618814 4.011923 4.784324 6 7 8 9 10 6 C 0.000000 7 C 1.404535 0.000000 8 N 2.436412 1.404278 0.000000 9 H 2.592406 2.048047 1.013114 0.000000 10 H 3.282401 2.051594 1.013916 1.663540 0.000000 11 C 1.506869 2.527742 2.879305 2.488403 3.821786 12 H 2.151582 3.430099 3.952747 3.570470 4.894476 13 H 2.170736 2.879143 2.930451 2.265220 3.718687 14 H 2.166281 2.840191 2.824785 2.389402 3.813377 15 H 2.136114 3.388009 4.568282 4.670657 5.377058 16 C 3.826310 4.328608 5.731840 6.240522 6.239198 17 H 4.029838 4.833956 6.214475 6.583209 6.833478 18 H 4.472182 4.839382 6.208704 6.814713 6.698885 19 H 4.469678 4.835640 6.222262 6.742111 6.601679 20 H 3.868275 3.389468 4.561080 5.386329 4.682013 21 H 4.144624 2.813818 2.765496 3.760359 2.404435 22 H 4.211348 2.890604 2.938595 3.779334 2.287861 23 H 4.585603 3.430588 3.933535 4.906474 3.594684 11 12 13 14 15 11 C 0.000000 12 H 1.090250 0.000000 13 H 1.097025 1.760202 0.000000 14 H 1.095027 1.763778 1.764288 0.000000 15 H 2.700167 2.330065 3.442614 3.486131 0.000000 16 C 5.049721 4.987125 5.717987 5.743650 2.730942 17 H 5.002604 4.705204 5.695469 5.735011 2.377893 18 H 5.725625 5.690240 6.495397 6.275317 3.493457 19 H 5.726060 5.704685 6.246410 6.512423 3.493411 20 H 5.375063 5.847944 5.882706 5.866165 4.271389 21 H 5.215749 6.152022 5.518614 5.174778 5.853886 22 H 5.317329 6.252804 5.342051 5.572425 5.880589 23 H 5.935253 6.734227 6.248341 6.170903 5.850948 16 17 18 19 20 16 C 0.000000 17 H 1.091390 0.000000 18 H 1.094032 1.763588 0.000000 19 H 1.094061 1.763488 1.760317 0.000000 20 H 2.725476 3.782170 2.788472 2.797051 0.000000 21 H 5.751215 6.596922 5.846716 6.101949 3.510097 22 H 5.698992 6.561703 6.038172 5.773124 3.420614 23 H 4.990133 5.988462 5.038543 5.081202 2.340034 21 22 23 21 H 0.000000 22 H 1.763541 0.000000 23 H 1.767695 1.759640 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 -1.127930 2.525594 -0.023009 2 6 0 -0.379920 1.217744 0.000297 3 6 0 1.009792 1.189221 0.004571 4 6 0 1.731847 -0.004179 0.005031 5 6 0 1.007114 -1.191846 0.000028 6 6 0 -0.386708 -1.216983 -0.001604 7 6 0 -1.087693 0.000102 0.005000 8 7 0 -2.490511 0.010584 -0.058149 9 1 0 -2.937688 -0.839486 0.264052 10 1 0 -2.934149 0.821348 0.358830 11 6 0 -1.130891 -2.527169 -0.017654 12 1 0 -0.437299 -3.367062 -0.064083 13 1 0 -1.743700 -2.662561 0.882124 14 1 0 -1.801268 -2.602571 -0.880205 15 1 0 1.540958 -2.137349 -0.004876 16 6 0 3.240911 -0.000067 0.010256 17 1 0 3.638134 -1.016600 0.007459 18 1 0 3.644651 0.515341 -0.866245 19 1 0 3.638324 0.507820 0.894045 20 1 0 1.545707 2.134035 -0.000312 21 1 0 -1.828354 2.572108 -0.863204 22 1 0 -1.710815 2.679377 0.893143 23 1 0 -0.440058 3.367000 -0.111190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391076 1.2575540 0.7404052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8663050921 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= 348 RedAO= T EigKep= 1.04D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000097 0.000119 0.002199 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678877082 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0046 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 0.000222517 0.000195037 0.000275801 2 6 -0.001207222 -0.000277278 0.000216872 3 6 0.000330005 -0.000342567 -0.000081010 4 6 0.000106568 0.000428284 0.000042999 5 6 0.000075004 -0.000164600 0.000090387 6 6 -0.000138882 -0.000099413 -0.000644047 7 6 0.001517589 0.000087793 0.000183308 8 7 -0.004055501 0.003038275 -0.001469710 9 1 0.002566939 -0.001101309 -0.001220236 10 1 0.000828505 -0.001893952 0.002958227 11 6 -0.000075972 0.000044153 0.000005213 12 1 0.000021119 0.000097527 -0.000022434 13 1 -0.000070741 -0.000096996 -0.000045571 14 1 -0.000018673 -0.000028474 0.000003814 15 1 -0.000063305 0.000017441 -0.000022173 16 6 0.000027253 -0.000081981 -0.000026218 17 1 -0.000006053 -0.000020212 0.000011898 18 1 -0.000019215 0.000001644 -0.000008976 19 1 -0.000026211 -0.000003793 -0.000013502 20 1 0.000015581 0.000054037 0.000038715 21 1 0.000318731 0.000043108 -0.000086107 22 1 -0.000265702 0.000110662 -0.000276045 23 1 -0.000082335 -0.000007384 0.000088795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055501 RMS 0.000896834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486011 RMS 0.000487790 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.11D-04 DEPred=-2.58D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 2.0182D+00 2.9250D-01 Trust test= 8.19D-01 RLast= 9.75D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00203 0.00614 0.00646 0.01474 0.01532 Eigenvalues --- 0.01569 0.01717 0.01937 0.02007 0.02144 Eigenvalues --- 0.02181 0.02190 0.02199 0.04296 0.06889 Eigenvalues --- 0.07029 0.07071 0.07091 0.07107 0.07136 Eigenvalues --- 0.13035 0.15718 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16022 0.16065 0.23412 0.23450 Eigenvalues --- 0.24657 0.24824 0.24994 0.25060 0.26268 Eigenvalues --- 0.31159 0.31433 0.31682 0.34021 0.34114 Eigenvalues --- 0.34317 0.34342 0.34343 0.34551 0.34634 Eigenvalues --- 0.34789 0.34857 0.35168 0.35294 0.37779 Eigenvalues --- 0.39362 0.41762 0.42278 0.44994 0.45743 Eigenvalues --- 0.46794 0.46866 0.49807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.21398387D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47632 -0.47632 Iteration 1 RMS(Cart)= 0.01727724 RMS(Int)= 0.00040210 Iteration 2 RMS(Cart)= 0.00041683 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84750 -0.00002 0.00049 -0.00088 -0.00039 2.84710 R2 2.06896 -0.00019 -0.00045 0.00045 -0.00000 2.06896 R3 2.07245 0.00030 -0.00122 0.00169 0.00047 2.07292 R4 2.06050 -0.00011 0.00074 -0.00092 -0.00018 2.06032 R5 2.62674 0.00033 -0.00087 0.00100 0.00014 2.62688 R6 2.66151 -0.00064 0.00148 -0.00231 -0.00083 2.66068 R7 2.63586 0.00002 0.00016 0.00029 0.00044 2.63630 R8 2.05268 -0.00001 0.00011 -0.00016 -0.00005 2.05264 R9 2.62924 0.00004 -0.00076 0.00061 -0.00015 2.62909 R10 2.85175 -0.00004 0.00034 -0.00037 -0.00002 2.85173 R11 2.63437 0.00007 0.00036 0.00012 0.00047 2.63485 R12 2.05189 -0.00002 -0.00009 0.00000 -0.00009 2.05180 R13 2.65419 -0.00066 -0.00006 -0.00216 -0.00223 2.65196 R14 2.84757 0.00009 0.00006 0.00031 0.00037 2.84794 R15 2.65370 0.00046 0.00183 0.00092 0.00275 2.65645 R16 1.91451 -0.00301 0.00787 -0.01402 -0.00615 1.90836 R17 1.91602 -0.00349 0.00823 -0.01543 -0.00720 1.90882 R18 2.06027 -0.00002 -0.00015 0.00005 -0.00010 2.06017 R19 2.07308 -0.00004 0.00018 -0.00025 -0.00007 2.07301 R20 2.06930 0.00003 0.00016 -0.00007 0.00009 2.06940 R21 2.06243 0.00001 -0.00007 0.00007 0.00000 2.06243 R22 2.06742 -0.00001 0.00005 -0.00007 -0.00002 2.06740 R23 2.06747 -0.00001 0.00004 -0.00007 -0.00002 2.06745 A1 1.94585 0.00015 0.00825 -0.00733 0.00091 1.94676 A2 1.95263 0.00031 -0.00430 0.00549 0.00120 1.95383 A3 1.93676 -0.00018 0.00096 -0.00108 -0.00014 1.93662 A4 1.87035 -0.00016 -0.00450 0.00219 -0.00230 1.86805 A5 1.88467 -0.00014 -0.00025 0.00040 0.00011 1.88478 A6 1.86989 -0.00000 -0.00049 0.00059 0.00010 1.86998 A7 2.11083 -0.00046 -0.00404 0.00360 -0.00049 2.11034 A8 2.09552 0.00052 0.00490 -0.00400 0.00085 2.09637 A9 2.07679 -0.00006 -0.00085 0.00053 -0.00034 2.07645 A10 2.13543 -0.00006 0.00079 -0.00118 -0.00039 2.13505 A11 2.06622 0.00007 -0.00017 0.00073 0.00055 2.06677 A12 2.08151 -0.00001 -0.00058 0.00046 -0.00014 2.08137 A13 2.04957 -0.00012 0.00019 -0.00006 0.00012 2.04970 A14 2.11219 0.00001 -0.00040 0.00002 -0.00039 2.11180 A15 2.12143 0.00011 0.00022 0.00005 0.00026 2.12169 A16 2.13673 -0.00010 -0.00037 0.00001 -0.00036 2.13636 A17 2.07971 0.00011 -0.00006 0.00053 0.00047 2.08018 A18 2.06675 -0.00002 0.00043 -0.00054 -0.00010 2.06664 A19 2.07530 0.00010 0.00029 -0.00036 -0.00008 2.07522 A20 2.10537 0.00012 -0.00122 0.00179 0.00058 2.10594 A21 2.10250 -0.00021 0.00092 -0.00142 -0.00050 2.10201 A22 2.09248 0.00023 0.00006 0.00101 0.00107 2.09355 A23 2.08910 0.00038 0.00167 -0.00087 0.00079 2.08989 A24 2.09997 -0.00061 -0.00193 0.00017 -0.00177 2.09820 A25 2.00464 -0.00034 0.00153 -0.00283 -0.00137 2.00327 A26 2.00928 -0.00069 0.00425 -0.00740 -0.00322 2.00607 A27 1.92520 0.00082 0.00728 0.00375 0.01094 1.93614 A28 1.93487 -0.00003 0.00014 -0.00010 0.00004 1.93492 A29 1.95460 0.00007 0.00003 0.00033 0.00036 1.95495 A30 1.95045 -0.00000 -0.00037 0.00016 -0.00021 1.95025 A31 1.87049 -0.00001 -0.00043 0.00030 -0.00013 1.87036 A32 1.87851 0.00004 0.00008 0.00034 0.00042 1.87893 A33 1.87087 -0.00006 0.00056 -0.00105 -0.00049 1.87038 A34 1.94058 0.00001 -0.00002 0.00010 0.00007 1.94065 A35 1.94716 -0.00003 -0.00010 -0.00016 -0.00026 1.94691 A36 1.94691 -0.00003 0.00032 -0.00040 -0.00008 1.94683 A37 1.87803 0.00001 -0.00003 0.00006 0.00003 1.87806 A38 1.87784 0.00002 -0.00004 0.00025 0.00021 1.87806 A39 1.86966 0.00002 -0.00014 0.00018 0.00004 1.86970 D1 2.17668 -0.00017 -0.00794 -0.04261 -0.05054 2.12614 D2 -0.95413 -0.00029 0.00388 -0.05695 -0.05303 -1.00717 D3 -2.01230 -0.00005 -0.01089 -0.04112 -0.05202 -2.06432 D4 1.14008 -0.00018 0.00093 -0.05545 -0.05452 1.08556 D5 0.07509 0.00003 -0.01374 -0.03743 -0.05120 0.02390 D6 -3.05572 -0.00010 -0.00192 -0.05177 -0.05369 -3.10941 D7 -3.12385 -0.00016 0.00995 -0.01433 -0.00445 -3.12829 D8 0.00942 -0.00008 0.01379 -0.01320 0.00054 0.00996 D9 0.00708 -0.00003 -0.00180 -0.00018 -0.00197 0.00511 D10 3.14034 0.00005 0.00205 0.00096 0.00302 -3.13982 D11 3.11831 0.00013 -0.00542 0.01032 0.00485 3.12316 D12 0.03776 0.00004 -0.00124 0.00448 0.00320 0.04096 D13 -0.01271 0.00001 0.00615 -0.00375 0.00240 -0.01031 D14 -3.09326 -0.00008 0.01033 -0.00960 0.00075 -3.09251 D15 0.00079 0.00005 -0.00270 0.00387 0.00116 0.00195 D16 -3.14118 -0.00001 0.00117 -0.00158 -0.00041 3.14159 D17 -3.13240 -0.00003 -0.00658 0.00272 -0.00388 -3.13628 D18 0.00881 -0.00009 -0.00271 -0.00272 -0.00545 0.00336 D19 -0.00314 -0.00004 0.00296 -0.00378 -0.00082 -0.00395 D20 3.13619 -0.00001 0.00386 -0.00340 0.00047 3.13666 D21 3.13884 0.00002 -0.00093 0.00169 0.00076 3.13960 D22 -0.00502 0.00004 -0.00003 0.00208 0.00205 -0.00297 D23 -3.13920 0.00004 -0.00193 0.00370 0.00177 -3.13743 D24 -1.04255 0.00004 -0.00205 0.00374 0.00168 -1.04087 D25 1.04776 0.00003 -0.00208 0.00358 0.00150 1.04926 D26 0.00200 -0.00002 0.00210 -0.00197 0.00014 0.00213 D27 2.09864 -0.00002 0.00198 -0.00193 0.00005 2.09869 D28 -2.09423 -0.00003 0.00195 -0.00209 -0.00013 -2.09436 D29 -0.00250 0.00002 0.00129 0.00001 0.00131 -0.00119 D30 3.13342 0.00004 -0.00201 0.00262 0.00061 3.13404 D31 3.14134 -0.00001 0.00040 -0.00037 0.00003 3.14137 D32 -0.00592 0.00001 -0.00290 0.00223 -0.00067 -0.00658 D33 0.01049 -0.00000 -0.00589 0.00382 -0.00208 0.00841 D34 3.09065 0.00012 -0.00999 0.00967 -0.00033 3.09032 D35 -3.12545 -0.00002 -0.00260 0.00121 -0.00139 -3.12683 D36 -0.04528 0.00010 -0.00670 0.00706 0.00036 -0.04492 D37 -0.03658 0.00007 0.00650 0.00297 0.00946 -0.02712 D38 2.05160 0.00008 0.00607 0.00349 0.00956 2.06116 D39 -2.13216 0.00004 0.00655 0.00249 0.00904 -2.12312 D40 3.09925 0.00008 0.00315 0.00561 0.00876 3.10801 D41 -1.09575 0.00010 0.00272 0.00614 0.00886 -1.08689 D42 1.00368 0.00006 0.00320 0.00514 0.00833 1.01201 D43 -2.79026 0.00018 -0.00343 0.00949 0.00602 -2.78424 D44 -0.52540 0.00037 0.01281 0.00490 0.01773 -0.50767 D45 0.41264 0.00006 0.00071 0.00359 0.00427 0.41690 D46 2.67751 0.00025 0.01694 -0.00101 0.01597 2.69348 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.104820 0.001800 NO RMS Displacement 0.017279 0.001200 NO Predicted change in Energy=-6.179492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048025 -0.026055 0.012206 2 6 0 0.020170 -0.009328 1.517191 3 6 0 1.243254 -0.040856 2.177040 4 6 0 1.340334 -0.042183 3.568728 5 6 0 0.153562 -0.012799 4.294193 6 6 0 -1.097374 0.021805 3.679347 7 6 0 -1.164191 0.028724 2.277599 8 7 0 -2.410826 0.001074 1.628578 9 1 0 -3.182425 0.349510 2.179076 10 1 0 -2.417712 0.403566 0.702153 11 6 0 -2.358690 0.043093 4.503895 12 1 0 -2.127416 0.000111 5.568409 13 1 0 -2.944027 0.955619 4.336380 14 1 0 -3.009942 -0.805915 4.270975 15 1 0 0.195961 -0.017703 5.379121 16 6 0 2.684395 -0.076865 4.253988 17 1 0 2.573761 -0.077246 5.339759 18 1 0 3.252724 -0.970316 3.978980 19 1 0 3.295514 0.789481 3.983958 20 1 0 2.151284 -0.068404 1.581580 21 1 0 -0.630476 -0.877559 -0.354366 22 1 0 -0.518666 0.880830 -0.386964 23 1 0 0.949788 -0.088370 -0.422752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506622 0.000000 3 C 2.520740 1.390083 0.000000 4 C 3.817938 2.439819 1.395070 0.000000 5 C 4.286751 2.780207 2.381293 1.391255 0.000000 6 C 3.814623 2.434090 2.781977 2.441055 1.394301 7 C 2.526031 1.407970 2.410549 2.818632 2.409325 8 N 2.862905 2.433569 3.695250 4.223417 3.698889 9 H 3.828948 3.289905 4.442863 4.747621 3.966586 10 H 2.505198 2.603466 3.971835 4.747510 4.437067 11 C 5.051656 3.818655 4.288975 3.816358 2.521609 12 H 5.932617 4.585257 4.781682 4.003224 2.612786 13 H 5.296130 4.203024 4.815499 4.465494 3.245715 14 H 5.245784 4.171266 4.802037 4.472285 3.261491 15 H 5.372464 3.865938 3.369077 2.141894 1.085766 16 C 5.045931 3.820042 2.528221 1.509068 2.531963 17 H 5.937946 4.597550 3.431379 2.158500 2.637181 18 H 5.246129 4.175322 2.854620 2.164943 3.258989 19 H 5.255394 4.177430 2.857653 2.164905 3.257571 20 H 2.702164 2.132905 1.086209 2.146412 3.369311 21 H 1.094844 2.163306 3.258674 4.469073 4.792873 22 H 1.096942 2.169916 3.244686 4.467139 4.812868 23 H 1.090276 2.152630 2.616735 4.010807 4.784273 6 7 8 9 10 6 C 0.000000 7 C 1.403356 0.000000 8 N 2.435413 1.405735 0.000000 9 H 2.589525 2.045943 1.009862 0.000000 10 H 3.279133 2.047890 1.010104 1.664034 0.000000 11 C 1.507067 2.526545 2.876096 2.485400 3.819249 12 H 2.151747 3.429002 3.950011 3.566890 4.891574 13 H 2.171135 2.874983 2.920213 2.253478 3.713404 14 H 2.166347 2.842000 2.827089 2.395997 3.814455 15 H 2.136237 3.386976 4.567522 4.667829 5.374270 16 C 3.826451 4.327687 5.732376 6.237519 6.235210 17 H 4.030386 4.833253 6.214909 6.580708 6.830327 18 H 4.471850 4.837553 6.208365 6.811222 6.691711 19 H 4.469853 4.835223 6.223481 6.739056 6.600010 20 H 3.868145 3.389137 4.562881 5.383318 4.676737 21 H 4.159050 2.834333 2.806014 3.799536 2.439616 22 H 4.196155 2.871008 2.901147 3.736640 2.240610 23 H 4.585873 3.431401 3.938234 4.902697 3.584337 11 12 13 14 15 11 C 0.000000 12 H 1.090195 0.000000 13 H 1.096988 1.760041 0.000000 14 H 1.095078 1.764048 1.763980 0.000000 15 H 2.701104 2.331144 3.448795 3.482396 0.000000 16 C 5.050699 4.988703 5.722932 5.740843 2.731616 17 H 5.004221 4.707370 5.702592 5.731578 2.378870 18 H 5.726300 5.693323 6.498976 6.271625 3.494520 19 H 5.726907 5.704539 6.251694 6.510487 3.493602 20 H 5.375149 5.848656 5.882154 5.866432 4.271671 21 H 5.238037 6.171742 5.542216 5.201997 5.856213 22 H 5.292258 6.231390 5.310174 5.545085 5.879268 23 H 5.935922 6.735802 6.237070 6.182670 5.851066 16 17 18 19 20 16 C 0.000000 17 H 1.091392 0.000000 18 H 1.094021 1.763600 0.000000 19 H 1.094047 1.763616 1.760325 0.000000 20 H 2.725077 3.781861 2.788215 2.795828 0.000000 21 H 5.732924 6.582606 5.819428 6.083871 3.484366 22 H 5.719722 6.578478 6.059010 5.801834 3.450340 23 H 4.988076 5.986981 5.045453 5.068743 2.336951 21 22 23 21 H 0.000000 22 H 1.762243 0.000000 23 H 1.767691 1.759826 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 -1.124655 2.526697 -0.019715 2 6 0 -0.378497 1.217960 -0.000620 3 6 0 1.011263 1.188245 0.003219 4 6 0 1.731949 -0.006255 0.005067 5 6 0 1.005925 -1.193041 0.000510 6 6 0 -0.388184 -1.216111 -0.001042 7 6 0 -1.086673 0.001059 0.003567 8 7 0 -2.490929 0.011167 -0.060099 9 1 0 -2.935512 -0.834838 0.266155 10 1 0 -2.929638 0.827466 0.341773 11 6 0 -1.135166 -2.524946 -0.015808 12 1 0 -0.443124 -3.366556 -0.051828 13 1 0 -1.755776 -2.654245 0.879462 14 1 0 -1.798922 -2.603401 -0.883257 15 1 0 1.538243 -2.139357 -0.002874 16 6 0 3.241008 -0.003434 0.009239 17 1 0 3.637435 -1.020278 0.005975 18 1 0 3.644311 0.511762 -0.867575 19 1 0 3.639386 0.504192 0.892727 20 1 0 1.548485 2.132299 0.001630 21 1 0 -1.788047 2.598582 -0.887718 22 1 0 -1.748652 2.655921 0.873151 23 1 0 -0.433505 3.369239 -0.053430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397441 1.2575047 0.7404746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9214434465 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000324 0.000587 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678947070 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0046 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 0.000040570 0.000247251 0.000098032 2 6 -0.000834559 0.000010432 0.000081034 3 6 0.000232639 0.000035027 0.000102658 4 6 0.000137274 0.000073203 -0.000084700 5 6 -0.000106539 -0.000019144 0.000055914 6 6 0.000029055 -0.000158698 0.000202460 7 6 0.000070093 -0.000150075 -0.000726926 8 7 -0.000037128 0.000527425 0.000499307 9 1 0.000300426 0.000022222 -0.000366749 10 1 0.000020941 -0.000421129 0.000287311 11 6 0.000043585 -0.000009729 0.000008346 12 1 0.000019270 0.000072271 0.000010160 13 1 -0.000024824 -0.000047796 -0.000032039 14 1 0.000006735 -0.000022785 -0.000004804 15 1 -0.000023960 0.000009359 0.000004759 16 6 0.000007297 -0.000044438 -0.000020745 17 1 -0.000000569 -0.000002868 0.000008268 18 1 -0.000014388 0.000006206 0.000000496 19 1 -0.000007279 0.000006429 0.000002753 20 1 -0.000006762 -0.000031014 0.000012649 21 1 0.000176449 -0.000068251 -0.000072231 22 1 0.000040351 0.000073597 -0.000110935 23 1 -0.000068677 -0.000107497 0.000044984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834559 RMS 0.000194886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468606 RMS 0.000125622 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.00D-05 DEPred=-6.18D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.0182D+00 4.0311D-01 Trust test= 1.13D+00 RLast= 1.34D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00223 0.00578 0.00646 0.01431 0.01478 Eigenvalues --- 0.01534 0.01574 0.01918 0.01998 0.02140 Eigenvalues --- 0.02189 0.02199 0.02205 0.04244 0.06876 Eigenvalues --- 0.07025 0.07074 0.07091 0.07102 0.07134 Eigenvalues --- 0.13819 0.15577 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16033 0.16084 0.23339 0.23443 Eigenvalues --- 0.24264 0.24675 0.24994 0.25083 0.25523 Eigenvalues --- 0.31108 0.31433 0.31700 0.34021 0.34114 Eigenvalues --- 0.34324 0.34342 0.34343 0.34565 0.34634 Eigenvalues --- 0.34793 0.34854 0.35168 0.35295 0.37779 Eigenvalues --- 0.39934 0.41667 0.42365 0.45582 0.45674 Eigenvalues --- 0.46691 0.46965 0.48306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.69088034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13824 0.04542 -0.18365 Iteration 1 RMS(Cart)= 0.00669503 RMS(Int)= 0.00004742 Iteration 2 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84710 0.00003 0.00013 0.00002 0.00015 2.84725 R2 2.06896 -0.00002 -0.00017 -0.00001 -0.00018 2.06877 R3 2.07292 0.00008 -0.00040 0.00058 0.00018 2.07310 R4 2.06032 -0.00007 0.00026 -0.00040 -0.00014 2.06018 R5 2.62688 0.00029 -0.00032 0.00095 0.00063 2.62751 R6 2.66068 -0.00034 0.00045 -0.00122 -0.00077 2.65991 R7 2.63630 -0.00006 0.00012 -0.00019 -0.00007 2.63624 R8 2.05264 -0.00001 0.00004 -0.00006 -0.00002 2.05262 R9 2.62909 0.00005 -0.00031 0.00033 0.00001 2.62910 R10 2.85173 -0.00002 0.00013 -0.00018 -0.00005 2.85167 R11 2.63485 -0.00006 0.00020 -0.00028 -0.00008 2.63477 R12 2.05180 0.00000 -0.00005 0.00004 -0.00001 2.05180 R13 2.65196 0.00022 -0.00033 0.00063 0.00029 2.65225 R14 2.84794 -0.00005 0.00008 -0.00019 -0.00012 2.84783 R15 2.65645 -0.00045 0.00109 -0.00193 -0.00084 2.65561 R16 1.90836 -0.00042 0.00219 -0.00335 -0.00117 1.90719 R17 1.90882 -0.00043 0.00218 -0.00356 -0.00138 1.90744 R18 2.06017 0.00001 -0.00007 0.00008 0.00000 2.06017 R19 2.07301 -0.00002 0.00006 -0.00014 -0.00008 2.07293 R20 2.06940 0.00001 0.00008 0.00004 0.00012 2.06952 R21 2.06243 0.00001 -0.00002 0.00005 0.00003 2.06246 R22 2.06740 -0.00001 0.00002 -0.00005 -0.00004 2.06736 R23 2.06745 0.00000 0.00001 -0.00001 0.00000 2.06745 A1 1.94676 0.00009 0.00331 -0.00096 0.00234 1.94910 A2 1.95383 0.00016 -0.00149 0.00263 0.00114 1.95498 A3 1.93662 -0.00011 0.00035 -0.00147 -0.00113 1.93550 A4 1.86805 0.00001 -0.00205 0.00189 -0.00016 1.86789 A5 1.88478 -0.00013 -0.00008 -0.00214 -0.00223 1.88255 A6 1.86998 -0.00002 -0.00018 0.00003 -0.00014 1.86984 A7 2.11034 -0.00042 -0.00163 -0.00124 -0.00288 2.10745 A8 2.09637 0.00047 0.00201 0.00130 0.00329 2.09966 A9 2.07645 -0.00004 -0.00037 -0.00001 -0.00039 2.07605 A10 2.13505 0.00008 0.00025 0.00032 0.00057 2.13562 A11 2.06677 -0.00003 0.00001 -0.00016 -0.00016 2.06661 A12 2.08137 -0.00005 -0.00024 -0.00016 -0.00041 2.08096 A13 2.04970 -0.00006 0.00009 -0.00038 -0.00029 2.04941 A14 2.11180 0.00002 -0.00021 0.00022 0.00001 2.11181 A15 2.12169 0.00004 0.00012 0.00015 0.00027 2.12196 A16 2.13636 -0.00004 -0.00019 -0.00013 -0.00032 2.13604 A17 2.08018 0.00005 0.00004 0.00035 0.00040 2.08057 A18 2.06664 -0.00000 0.00015 -0.00023 -0.00007 2.06657 A19 2.07522 0.00008 0.00010 0.00044 0.00054 2.07576 A20 2.10594 -0.00005 -0.00039 0.00011 -0.00028 2.10566 A21 2.10201 -0.00003 0.00029 -0.00055 -0.00026 2.10174 A22 2.09355 -0.00002 0.00017 -0.00026 -0.00009 2.09346 A23 2.08989 0.00022 0.00075 0.00109 0.00184 2.09174 A24 2.09820 -0.00020 -0.00099 -0.00063 -0.00163 2.09658 A25 2.00327 0.00013 0.00040 0.00134 0.00170 2.00497 A26 2.00607 0.00005 0.00119 0.00004 0.00120 2.00726 A27 1.93614 -0.00005 0.00432 -0.00146 0.00281 1.93895 A28 1.93492 -0.00001 0.00006 -0.00004 0.00003 1.93494 A29 1.95495 0.00001 0.00006 0.00006 0.00012 1.95508 A30 1.95025 -0.00002 -0.00017 -0.00003 -0.00020 1.95005 A31 1.87036 -0.00000 -0.00018 0.00006 -0.00012 1.87023 A32 1.87893 0.00004 0.00009 0.00040 0.00049 1.87942 A33 1.87038 -0.00001 0.00015 -0.00046 -0.00031 1.87007 A34 1.94065 0.00000 0.00000 0.00002 0.00002 1.94067 A35 1.94691 -0.00001 -0.00007 -0.00006 -0.00013 1.94677 A36 1.94683 -0.00001 0.00011 -0.00009 0.00002 1.94684 A37 1.87806 0.00000 -0.00001 -0.00000 -0.00001 1.87805 A38 1.87806 0.00000 0.00001 0.00002 0.00003 1.87809 A39 1.86970 0.00001 -0.00005 0.00013 0.00009 1.86979 D1 2.12614 -0.00010 -0.01005 0.00435 -0.00569 2.12045 D2 -1.00717 -0.00014 -0.00583 -0.00220 -0.00802 -1.01519 D3 -2.06432 0.00008 -0.01139 0.00791 -0.00349 -2.06781 D4 1.08556 0.00004 -0.00718 0.00136 -0.00581 1.07974 D5 0.02390 0.00008 -0.01238 0.00872 -0.00367 0.02023 D6 -3.10941 0.00004 -0.00816 0.00217 -0.00600 -3.11541 D7 -3.12829 -0.00006 0.00322 -0.00678 -0.00358 -3.13187 D8 0.00996 -0.00006 0.00539 -0.00729 -0.00191 0.00805 D9 0.00511 -0.00001 -0.00096 -0.00030 -0.00126 0.00385 D10 -3.13982 -0.00001 0.00121 -0.00081 0.00040 -3.13942 D11 3.12316 0.00005 -0.00142 0.00599 0.00455 3.12771 D12 0.04096 0.00001 -0.00004 0.00215 0.00210 0.04306 D13 -0.01031 0.00002 0.00270 -0.00043 0.00228 -0.00803 D14 -3.09251 -0.00002 0.00409 -0.00426 -0.00017 -3.09268 D15 0.00195 -0.00000 -0.00088 0.00051 -0.00038 0.00157 D16 3.14159 -0.00001 0.00039 -0.00142 -0.00103 3.14057 D17 -3.13628 0.00000 -0.00307 0.00102 -0.00205 -3.13833 D18 0.00336 -0.00001 -0.00180 -0.00090 -0.00270 0.00066 D19 -0.00395 0.00001 0.00103 0.00001 0.00104 -0.00291 D20 3.13666 0.00000 0.00155 -0.00055 0.00101 3.13767 D21 3.13960 0.00003 -0.00025 0.00195 0.00169 3.14129 D22 -0.00297 0.00002 0.00027 0.00139 0.00166 -0.00131 D23 -3.13743 0.00001 -0.00050 0.00152 0.00102 -3.13641 D24 -1.04087 0.00001 -0.00056 0.00148 0.00092 -1.03995 D25 1.04926 0.00001 -0.00059 0.00155 0.00095 1.05022 D26 0.00213 -0.00000 0.00083 -0.00049 0.00034 0.00248 D27 2.09869 -0.00001 0.00077 -0.00052 0.00025 2.09894 D28 -2.09436 -0.00000 0.00074 -0.00046 0.00028 -2.09408 D29 -0.00119 -0.00001 0.00068 -0.00072 -0.00004 -0.00123 D30 3.13404 -0.00001 -0.00069 0.00034 -0.00035 3.13369 D31 3.14137 -0.00000 0.00016 -0.00016 0.00000 3.14137 D32 -0.00658 0.00000 -0.00121 0.00090 -0.00031 -0.00690 D33 0.00841 -0.00000 -0.00256 0.00092 -0.00165 0.00676 D34 3.09032 0.00005 -0.00390 0.00483 0.00093 3.09126 D35 -3.12683 -0.00001 -0.00119 -0.00014 -0.00134 -3.12817 D36 -0.04492 0.00005 -0.00253 0.00378 0.00124 -0.04368 D37 -0.02712 0.00005 0.00381 0.00870 0.01251 -0.01461 D38 2.06116 0.00005 0.00366 0.00879 0.01245 2.07361 D39 -2.12312 0.00003 0.00377 0.00823 0.01200 -2.11112 D40 3.10801 0.00006 0.00242 0.00977 0.01220 3.12021 D41 -1.08689 0.00005 0.00227 0.00987 0.01214 -1.07475 D42 1.01201 0.00003 0.00238 0.00930 0.01169 1.02370 D43 -2.78424 0.00018 -0.00049 0.01520 0.01469 -2.76955 D44 -0.50767 0.00027 0.00739 0.01441 0.02182 -0.48585 D45 0.41690 0.00013 0.00086 0.01134 0.01218 0.42908 D46 2.69348 0.00023 0.00874 0.01055 0.01931 2.71278 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.034198 0.001800 NO RMS Displacement 0.006701 0.001200 NO Predicted change in Energy=-1.348058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046187 -0.022383 0.012061 2 6 0 0.017896 -0.009876 1.517347 3 6 0 1.241420 -0.041862 2.177066 4 6 0 1.339629 -0.042984 3.568639 5 6 0 0.153258 -0.012435 4.294727 6 6 0 -1.097770 0.021871 3.680146 7 6 0 -1.165666 0.027316 2.278288 8 7 0 -2.413489 0.000442 1.632490 9 1 0 -3.182089 0.360158 2.178779 10 1 0 -2.419449 0.385469 0.699456 11 6 0 -2.358620 0.044005 4.505270 12 1 0 -2.126408 0.014566 5.570042 13 1 0 -2.950203 0.950598 4.328046 14 1 0 -3.004449 -0.811756 4.281863 15 1 0 0.195822 -0.016177 5.379649 16 6 0 2.684161 -0.079506 4.252820 17 1 0 2.574386 -0.080484 5.338691 18 1 0 3.251190 -0.973440 3.976780 19 1 0 3.296008 0.786345 3.982839 20 1 0 2.149233 -0.068367 1.581248 21 1 0 -0.621267 -0.875915 -0.361085 22 1 0 -0.519930 0.883114 -0.386851 23 1 0 0.953501 -0.078486 -0.419237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506701 0.000000 3 C 2.519038 1.390418 0.000000 4 C 3.817088 2.440466 1.395036 0.000000 5 C 4.287319 2.780677 2.381061 1.391262 0.000000 6 C 3.816101 2.433807 2.781208 2.440809 1.394259 7 C 2.528139 1.407563 2.410206 2.818945 2.409807 8 N 2.868873 2.434132 3.695499 4.223323 3.698089 9 H 3.830781 3.288514 4.441740 4.747648 3.967443 10 H 2.504242 2.601133 3.970881 4.748310 4.438819 11 C 5.053779 3.818169 4.288146 3.816004 2.521319 12 H 5.934631 4.585082 4.780977 4.002791 2.612286 13 H 5.292233 4.199066 4.814706 4.468395 3.249617 14 H 5.254107 4.173743 4.801074 4.468860 3.257330 15 H 5.373044 3.866403 3.369047 2.142141 1.085763 16 C 5.044016 3.820553 2.528176 1.509041 2.532138 17 H 5.936645 4.598183 3.431350 2.158498 2.637490 18 H 5.243682 4.175099 2.854117 2.164808 3.259111 19 H 5.252750 4.178353 2.857985 2.164895 3.257637 20 H 2.698949 2.133096 1.086198 2.146120 3.368978 21 H 1.094748 2.164962 3.256909 4.470081 4.798132 22 H 1.097037 2.170866 3.245243 4.467832 4.813768 23 H 1.090203 2.151842 2.612475 4.006684 4.781863 6 7 8 9 10 6 C 0.000000 7 C 1.403512 0.000000 8 N 2.434023 1.405290 0.000000 9 H 2.590932 2.046130 1.009243 0.000000 10 H 3.280784 2.047670 1.009373 1.664528 0.000000 11 C 1.507005 2.526434 2.873634 2.488094 3.821585 12 H 2.151711 3.429116 3.948029 3.568552 4.893470 13 H 2.171133 2.870284 2.908072 2.240925 3.710490 14 H 2.166200 2.845959 2.833386 2.414105 3.822200 15 H 2.136150 3.387327 4.566177 4.668777 5.376352 16 C 3.826387 4.327974 5.732239 6.237615 6.236139 17 H 4.030630 4.833806 6.214609 6.581505 6.832129 18 H 4.471251 4.836838 6.207474 6.811634 6.689067 19 H 4.470048 4.836130 6.224158 6.738101 6.603617 20 H 3.867369 3.388742 4.563528 5.381790 4.675080 21 H 4.167088 2.842268 2.820355 3.812688 2.439118 22 H 4.197154 2.872687 2.905584 3.734036 2.244078 23 H 4.585055 3.432012 3.943658 4.903591 3.583786 11 12 13 14 15 11 C 0.000000 12 H 1.090197 0.000000 13 H 1.096945 1.759928 0.000000 14 H 1.095141 1.764418 1.763794 0.000000 15 H 2.700617 2.330225 3.455140 3.475603 0.000000 16 C 5.050607 4.988537 5.728248 5.735619 2.732323 17 H 5.004462 4.707444 5.710132 5.724950 2.379786 18 H 5.725772 5.695016 6.502505 6.265161 3.495664 19 H 5.727026 5.702408 6.257899 6.506851 3.493748 20 H 5.374316 5.847946 5.881108 5.865696 4.271579 21 H 5.248434 6.183582 5.545092 5.219257 5.861980 22 H 5.293178 6.230548 5.304812 5.553585 5.879927 23 H 5.935985 6.735427 6.231743 6.188974 5.848508 16 17 18 19 20 16 C 0.000000 17 H 1.091406 0.000000 18 H 1.094001 1.763586 0.000000 19 H 1.094050 1.763651 1.760367 0.000000 20 H 2.724623 3.781439 2.787838 2.795223 0.000000 21 H 5.731339 6.582731 5.815712 6.080940 3.478571 22 H 5.720086 6.579144 6.058830 5.802150 3.450095 23 H 4.982299 5.981723 5.040366 5.060983 2.330626 21 22 23 21 H 0.000000 22 H 1.762134 0.000000 23 H 1.766117 1.759751 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 -1.118840 2.530075 -0.016761 2 6 0 -0.378194 1.218070 -0.001448 3 6 0 1.011858 1.186459 0.002573 4 6 0 1.731585 -0.008577 0.005184 5 6 0 1.004279 -1.194589 0.001680 6 6 0 -0.389818 -1.215709 -0.000794 7 6 0 -1.087338 0.002201 0.001792 8 7 0 -2.491162 0.011119 -0.061762 9 1 0 -2.936776 -0.829151 0.275796 10 1 0 -2.930466 0.834714 0.322341 11 6 0 -1.138226 -2.523666 -0.014813 12 1 0 -0.446915 -3.366361 -0.036816 13 1 0 -1.769260 -2.645935 0.874083 14 1 0 -1.792391 -2.607135 -0.889132 15 1 0 1.535201 -2.141690 -0.000140 16 6 0 3.240621 -0.006963 0.008204 17 1 0 3.636253 -1.024131 0.004719 18 1 0 3.643524 0.507773 -0.869037 19 1 0 3.640097 0.500468 0.891311 20 1 0 1.550204 2.129862 0.002102 21 1 0 -1.778099 2.612101 -0.886889 22 1 0 -1.745638 2.658825 0.874327 23 1 0 -0.423162 3.369020 -0.044043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387448 1.2579232 0.7404220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9142090685 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000025 0.000099 0.000676 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678964388 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0046 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 -0.000146771 0.000227015 -0.000048936 2 6 -0.000212649 0.000044058 0.000043459 3 6 0.000162778 0.000078112 0.000208002 4 6 0.000118833 -0.000038615 -0.000171655 5 6 -0.000183553 0.000010633 -0.000018088 6 6 0.000084593 -0.000165122 0.000335810 7 6 -0.000179684 0.000014893 -0.000582578 8 7 0.000442384 -0.000048147 0.000445780 9 1 -0.000087836 0.000161771 -0.000143398 10 1 -0.000035733 -0.000083072 -0.000109376 11 6 0.000034995 -0.000056240 -0.000018714 12 1 0.000015056 0.000049818 0.000003910 13 1 -0.000032724 -0.000008935 0.000006845 14 1 0.000006797 0.000021468 -0.000040923 15 1 -0.000004250 -0.000000276 0.000001532 16 6 -0.000000178 0.000007892 -0.000004779 17 1 0.000000394 0.000003876 0.000001829 18 1 -0.000007556 0.000004590 0.000002962 19 1 0.000005707 0.000004424 0.000007782 20 1 -0.000018018 -0.000058436 -0.000002099 21 1 0.000005767 -0.000166275 0.000035162 22 1 0.000046476 0.000039964 0.000021420 23 1 -0.000014829 -0.000043396 0.000026052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582578 RMS 0.000138357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372410 RMS 0.000072110 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.73D-05 DEPred=-1.35D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 2.0182D+00 1.4789D-01 Trust test= 1.28D+00 RLast= 4.93D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00206 0.00508 0.00646 0.01061 0.01477 Eigenvalues --- 0.01535 0.01578 0.01914 0.02048 0.02145 Eigenvalues --- 0.02190 0.02198 0.02199 0.04304 0.06777 Eigenvalues --- 0.07020 0.07074 0.07089 0.07091 0.07134 Eigenvalues --- 0.14062 0.15801 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16029 0.16053 0.16267 0.23431 0.23501 Eigenvalues --- 0.24665 0.24974 0.25004 0.25240 0.27650 Eigenvalues --- 0.31220 0.31435 0.31713 0.34024 0.34115 Eigenvalues --- 0.34323 0.34342 0.34343 0.34562 0.34634 Eigenvalues --- 0.34793 0.35003 0.35167 0.35295 0.37778 Eigenvalues --- 0.40284 0.41800 0.43120 0.45321 0.46009 Eigenvalues --- 0.46305 0.47081 0.49457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-9.68007800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63401 -0.57181 -0.03202 -0.03018 Iteration 1 RMS(Cart)= 0.00468126 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84725 -0.00003 0.00010 -0.00016 -0.00006 2.84719 R2 2.06877 0.00011 -0.00014 0.00045 0.00031 2.06908 R3 2.07310 0.00001 0.00007 -0.00004 0.00002 2.07312 R4 2.06018 -0.00002 -0.00005 -0.00002 -0.00007 2.06012 R5 2.62751 0.00017 0.00035 0.00018 0.00054 2.62804 R6 2.65991 -0.00025 -0.00045 -0.00027 -0.00072 2.65919 R7 2.63624 -0.00010 -0.00000 -0.00023 -0.00024 2.63600 R8 2.05262 -0.00001 -0.00001 -0.00003 -0.00004 2.05258 R9 2.62910 0.00014 -0.00005 0.00035 0.00031 2.62941 R10 2.85167 0.00000 -0.00001 -0.00000 -0.00002 2.85166 R11 2.63477 -0.00009 0.00000 -0.00025 -0.00025 2.63452 R12 2.05180 0.00000 -0.00001 0.00001 -0.00001 2.05179 R13 2.65225 0.00021 0.00004 0.00045 0.00049 2.65274 R14 2.84783 -0.00005 -0.00005 -0.00014 -0.00019 2.84764 R15 2.65561 -0.00037 -0.00025 -0.00099 -0.00124 2.65438 R16 1.90719 0.00005 -0.00062 0.00037 -0.00025 1.90694 R17 1.90744 0.00007 -0.00080 0.00041 -0.00040 1.90704 R18 2.06017 0.00001 -0.00001 0.00002 0.00001 2.06018 R19 2.07293 0.00001 -0.00004 0.00005 0.00001 2.07293 R20 2.06952 -0.00001 0.00009 -0.00007 0.00002 2.06953 R21 2.06246 0.00000 0.00001 0.00000 0.00001 2.06247 R22 2.06736 -0.00001 -0.00002 -0.00002 -0.00004 2.06732 R23 2.06745 0.00000 0.00000 0.00002 0.00002 2.06748 A1 1.94910 -0.00011 0.00206 -0.00158 0.00048 1.94958 A2 1.95498 0.00001 0.00053 -0.00017 0.00036 1.95533 A3 1.93550 -0.00003 -0.00066 0.00014 -0.00052 1.93498 A4 1.86789 0.00011 -0.00053 0.00108 0.00055 1.86844 A5 1.88255 0.00000 -0.00143 0.00035 -0.00108 1.88147 A6 1.86984 0.00002 -0.00011 0.00029 0.00018 1.87002 A7 2.10745 0.00013 -0.00212 0.00162 -0.00050 2.10695 A8 2.09966 -0.00017 0.00245 -0.00199 0.00046 2.10012 A9 2.07605 0.00005 -0.00032 0.00037 0.00004 2.07610 A10 2.13562 -0.00002 0.00039 -0.00029 0.00010 2.13572 A11 2.06661 -0.00000 -0.00008 0.00000 -0.00007 2.06654 A12 2.08096 0.00002 -0.00031 0.00028 -0.00002 2.08093 A13 2.04941 -0.00002 -0.00016 0.00001 -0.00016 2.04925 A14 2.11181 0.00002 -0.00004 0.00011 0.00007 2.11189 A15 2.12196 -0.00001 0.00020 -0.00012 0.00008 2.12204 A16 2.13604 0.00002 -0.00025 0.00025 0.00000 2.13605 A17 2.08057 -0.00000 0.00028 -0.00014 0.00013 2.08071 A18 2.06657 -0.00001 -0.00003 -0.00011 -0.00014 2.06643 A19 2.07576 -0.00003 0.00035 -0.00027 0.00009 2.07585 A20 2.10566 0.00005 -0.00022 0.00045 0.00023 2.10590 A21 2.10174 -0.00003 -0.00014 -0.00018 -0.00032 2.10142 A22 2.09346 -0.00000 0.00001 -0.00008 -0.00007 2.09339 A23 2.09174 -0.00007 0.00132 -0.00076 0.00057 2.09231 A24 2.09658 0.00008 -0.00126 0.00074 -0.00053 2.09605 A25 2.00497 0.00017 0.00109 0.00093 0.00201 2.00698 A26 2.00726 0.00003 0.00083 -0.00001 0.00080 2.00806 A27 1.93895 -0.00012 0.00292 -0.00196 0.00094 1.93989 A28 1.93494 -0.00001 0.00003 0.00002 0.00005 1.93499 A29 1.95508 0.00004 0.00010 0.00018 0.00028 1.95536 A30 1.95005 -0.00004 -0.00016 -0.00019 -0.00036 1.94969 A31 1.87023 -0.00002 -0.00011 -0.00014 -0.00026 1.86997 A32 1.87942 0.00005 0.00034 0.00039 0.00074 1.88016 A33 1.87007 -0.00002 -0.00019 -0.00026 -0.00045 1.86962 A34 1.94067 -0.00000 0.00001 -0.00004 -0.00003 1.94064 A35 1.94677 -0.00000 -0.00011 0.00002 -0.00009 1.94668 A36 1.94684 0.00001 0.00003 0.00011 0.00013 1.94698 A37 1.87805 0.00000 -0.00001 -0.00001 -0.00002 1.87803 A38 1.87809 -0.00001 0.00003 -0.00008 -0.00005 1.87804 A39 1.86979 0.00000 0.00005 0.00001 0.00006 1.86985 D1 2.12045 -0.00005 -0.00725 -0.00064 -0.00790 2.11255 D2 -1.01519 -0.00005 -0.00814 0.00044 -0.00770 -1.02289 D3 -2.06781 0.00002 -0.00614 -0.00048 -0.00661 -2.07442 D4 1.07974 0.00002 -0.00702 0.00061 -0.00641 1.07333 D5 0.02023 0.00004 -0.00638 -0.00012 -0.00650 0.01373 D6 -3.11541 0.00004 -0.00726 0.00096 -0.00630 -3.12171 D7 -3.13187 0.00000 -0.00191 0.00128 -0.00063 -3.13250 D8 0.00805 -0.00002 -0.00031 -0.00047 -0.00078 0.00727 D9 0.00385 -0.00000 -0.00104 0.00021 -0.00083 0.00302 D10 -3.13942 -0.00003 0.00057 -0.00155 -0.00098 -3.14040 D11 3.12771 -0.00001 0.00284 -0.00204 0.00081 3.12852 D12 0.04306 0.00000 0.00145 -0.00007 0.00138 0.04444 D13 -0.00803 -0.00001 0.00198 -0.00098 0.00101 -0.00703 D14 -3.09268 0.00000 0.00059 0.00099 0.00158 -3.09111 D15 0.00157 0.00000 -0.00034 0.00032 -0.00002 0.00155 D16 3.14057 0.00000 -0.00060 0.00061 0.00000 3.14057 D17 -3.13833 0.00003 -0.00196 0.00209 0.00013 -3.13820 D18 0.00066 0.00003 -0.00222 0.00238 0.00015 0.00082 D19 -0.00291 0.00000 0.00080 -0.00008 0.00072 -0.00220 D20 3.13767 -0.00000 0.00091 -0.00043 0.00048 3.13814 D21 3.14129 0.00000 0.00106 -0.00037 0.00069 -3.14120 D22 -0.00131 -0.00001 0.00118 -0.00072 0.00046 -0.00086 D23 -3.13641 -0.00000 0.00063 -0.00041 0.00022 -3.13619 D24 -1.03995 -0.00000 0.00056 -0.00045 0.00011 -1.03984 D25 1.05022 0.00000 0.00057 -0.00035 0.00021 1.05043 D26 0.00248 0.00000 0.00036 -0.00012 0.00024 0.00272 D27 2.09894 -0.00000 0.00028 -0.00015 0.00014 2.09907 D28 -2.09408 0.00000 0.00029 -0.00006 0.00024 -2.09385 D29 -0.00123 -0.00001 0.00014 -0.00067 -0.00053 -0.00176 D30 3.13369 -0.00001 -0.00031 -0.00052 -0.00083 3.13286 D31 3.14137 -0.00000 0.00003 -0.00033 -0.00030 3.14107 D32 -0.00690 -0.00000 -0.00042 -0.00017 -0.00059 -0.00749 D33 0.00676 0.00002 -0.00155 0.00120 -0.00035 0.00642 D34 3.09126 -0.00000 -0.00006 -0.00082 -0.00088 3.09037 D35 -3.12817 0.00001 -0.00110 0.00104 -0.00006 -3.12823 D36 -0.04368 -0.00000 0.00039 -0.00098 -0.00059 -0.04427 D37 -0.01461 0.00002 0.00893 -0.00149 0.00744 -0.00716 D38 2.07361 0.00001 0.00887 -0.00153 0.00734 2.08096 D39 -2.11112 -0.00001 0.00859 -0.00187 0.00671 -2.10441 D40 3.12021 0.00002 0.00848 -0.00133 0.00715 3.12736 D41 -1.07475 0.00002 0.00842 -0.00137 0.00705 -1.06771 D42 1.02370 -0.00001 0.00813 -0.00171 0.00642 1.03011 D43 -2.76955 0.00011 0.00947 0.00293 0.01240 -2.75716 D44 -0.48585 0.00013 0.01575 0.00093 0.01668 -0.46917 D45 0.42908 0.00013 0.00803 0.00493 0.01295 0.44204 D46 2.71278 0.00014 0.01431 0.00292 0.01724 2.73002 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.026925 0.001800 NO RMS Displacement 0.004683 0.001200 NO Predicted change in Energy=-4.826865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046719 -0.020001 0.012532 2 6 0 0.017010 -0.008772 1.517810 3 6 0 1.240940 -0.041938 2.177316 4 6 0 1.339659 -0.043542 3.568727 5 6 0 0.153336 -0.012218 4.295167 6 6 0 -1.097707 0.022447 3.680932 7 6 0 -1.166053 0.028125 2.278837 8 7 0 -2.413814 0.000546 1.634376 9 1 0 -3.181339 0.370037 2.175379 10 1 0 -2.418295 0.371221 0.695765 11 6 0 -2.358484 0.044351 4.505991 12 1 0 -2.126123 0.022034 5.570910 13 1 0 -2.953855 0.947485 4.323839 14 1 0 -3.001000 -0.815010 4.286840 15 1 0 0.196000 -0.015847 5.380083 16 6 0 2.684361 -0.081338 4.252489 17 1 0 2.574872 -0.082763 5.338395 18 1 0 3.250551 -0.975603 3.975880 19 1 0 3.296852 0.784169 3.982823 20 1 0 2.148500 -0.069145 1.581184 21 1 0 -0.615410 -0.877292 -0.362263 22 1 0 -0.525864 0.882905 -0.385835 23 1 0 0.953557 -0.069637 -0.418104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506669 0.000000 3 C 2.518896 1.390701 0.000000 4 C 3.816952 2.440670 1.394910 0.000000 5 C 4.287313 2.780703 2.380979 1.391424 0.000000 6 C 3.816220 2.433652 2.781056 2.440840 1.394129 7 C 2.528115 1.407182 2.410151 2.819139 2.409980 8 N 2.869485 2.433636 3.695107 4.222822 3.697328 9 H 3.828300 3.287146 4.441427 4.748883 3.969846 10 H 2.498847 2.598243 3.969344 4.748491 4.440271 11 C 5.053670 3.817724 4.287892 3.816078 2.521286 12 H 5.934750 4.584930 4.780971 4.003084 2.612398 13 H 5.289125 4.196935 4.814854 4.470637 3.252151 14 H 5.256380 4.174437 4.800185 4.466785 3.254900 15 H 5.373038 3.866424 3.369020 2.142366 1.085760 16 C 5.043788 3.820797 2.528114 1.509033 2.532328 17 H 5.936455 4.598369 3.431248 2.158474 2.637638 18 H 5.243405 4.175243 2.853962 2.164721 3.259263 19 H 5.252558 4.178804 2.858161 2.164991 3.257835 20 H 2.698531 2.133286 1.086177 2.145975 3.368921 21 H 1.094910 2.165400 3.254736 4.468794 4.799060 22 H 1.097048 2.171098 3.247564 4.469569 4.813974 23 H 1.090166 2.151415 2.611428 4.005568 4.781064 6 7 8 9 10 6 C 0.000000 7 C 1.403771 0.000000 8 N 2.433312 1.404635 0.000000 9 H 2.594037 2.046701 1.009110 0.000000 10 H 3.282806 2.047423 1.009163 1.664781 0.000000 11 C 1.506904 2.526335 2.872482 2.492973 3.824689 12 H 2.151663 3.429215 3.947091 3.572704 4.896359 13 H 2.171246 2.867663 2.901991 2.236308 3.712388 14 H 2.165867 2.847803 2.836456 2.427988 3.826553 15 H 2.135945 3.387455 4.565273 4.671771 5.378401 16 C 3.826419 4.328160 5.731720 6.238954 6.236361 17 H 4.030644 4.834016 6.213991 6.583590 6.833142 18 H 4.471067 4.836715 6.206492 6.813351 6.686472 19 H 4.470292 4.836599 6.224225 6.738347 6.605921 20 H 3.867194 3.388575 4.563157 5.380811 4.672634 21 H 4.170079 2.845768 2.826910 3.818304 2.434871 22 H 4.195949 2.870708 2.902442 3.724836 2.238968 23 H 4.584567 3.431587 3.944209 4.900697 3.578330 11 12 13 14 15 11 C 0.000000 12 H 1.090203 0.000000 13 H 1.096949 1.759769 0.000000 14 H 1.095151 1.764905 1.763514 0.000000 15 H 2.700564 2.330258 3.459082 3.471980 0.000000 16 C 5.050776 4.988955 5.731758 5.732606 2.732709 17 H 5.004703 4.707907 5.714679 5.721214 2.380178 18 H 5.725608 5.696316 6.504921 6.261339 3.496169 19 H 5.727465 5.701888 6.262133 6.504824 3.493944 20 H 5.374038 5.847959 5.881303 5.864660 4.271619 21 H 5.252392 6.188180 5.545961 5.225808 5.863020 22 H 5.290712 6.227740 5.299089 5.553657 5.880022 23 H 5.935429 6.735066 6.228036 6.191171 5.847714 16 17 18 19 20 16 C 0.000000 17 H 1.091413 0.000000 18 H 1.093980 1.763562 0.000000 19 H 1.094061 1.763633 1.760396 0.000000 20 H 2.724549 3.781351 2.787607 2.795484 0.000000 21 H 5.728696 6.580780 5.811609 6.078324 3.474088 22 H 5.722705 6.581329 6.061346 5.805866 3.453662 23 H 4.980989 5.980477 5.040243 5.058475 2.329171 21 22 23 21 H 0.000000 22 H 1.762630 0.000000 23 H 1.765527 1.759847 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 -1.118807 2.529966 -0.015463 2 6 0 -0.378653 1.217711 -0.000926 3 6 0 1.011689 1.186276 0.002482 4 6 0 1.731624 -0.008487 0.005110 5 6 0 1.004319 -1.194691 0.002290 6 6 0 -0.389646 -1.215916 -0.000374 7 6 0 -1.087494 0.002106 0.001954 8 7 0 -2.490610 0.010075 -0.062860 9 1 0 -2.938190 -0.824996 0.284459 10 1 0 -2.930775 0.839621 0.306625 11 6 0 -1.138207 -2.523666 -0.014700 12 1 0 -0.447007 -3.366622 -0.029166 13 1 0 -1.775133 -2.642977 0.870392 14 1 0 -1.787059 -2.609422 -0.892762 15 1 0 1.535180 -2.141824 0.000954 16 6 0 3.240654 -0.006640 0.007459 17 1 0 3.636413 -1.023765 0.003861 18 1 0 3.642987 0.508020 -0.870064 19 1 0 3.640584 0.500894 0.890315 20 1 0 1.549831 2.129770 0.001359 21 1 0 -1.772667 2.616365 -0.889437 22 1 0 -1.750432 2.656054 0.872607 23 1 0 -0.422336 3.368395 -0.036125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388296 1.2580087 0.7404598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9311913280 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 0.000078 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678969994 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0046 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 -0.000118997 0.000110229 -0.000117294 2 6 0.000140610 0.000024029 0.000033112 3 6 0.000040464 0.000054142 0.000136894 4 6 0.000049160 -0.000041077 -0.000141486 5 6 -0.000142359 0.000046948 -0.000039900 6 6 0.000064752 -0.000079312 0.000239236 7 6 -0.000152024 -0.000034749 -0.000252550 8 7 0.000251983 -0.000160305 0.000243634 9 1 -0.000143048 0.000144617 -0.000016912 10 1 -0.000045470 0.000042228 -0.000148030 11 6 0.000013730 -0.000044212 -0.000025099 12 1 0.000004856 0.000007103 0.000001869 13 1 -0.000010941 0.000010635 0.000013106 14 1 0.000004832 0.000026380 -0.000036781 15 1 0.000013387 -0.000006883 0.000004504 16 6 -0.000007520 0.000018866 0.000013410 17 1 0.000001252 0.000003028 0.000000146 18 1 0.000005410 -0.000001521 0.000002922 19 1 -0.000001572 -0.000001115 0.000003408 20 1 -0.000009143 -0.000025205 -0.000012979 21 1 -0.000022231 -0.000087947 0.000062917 22 1 0.000056777 0.000004992 0.000041960 23 1 0.000006090 -0.000010871 -0.000006086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252550 RMS 0.000087585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166691 RMS 0.000044910 Search for a local minimum. Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.61D-06 DEPred=-4.83D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.0182D+00 1.1649D-01 Trust test= 1.16D+00 RLast= 3.88D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00234 0.00498 0.00646 0.00845 0.01478 Eigenvalues --- 0.01536 0.01586 0.01920 0.02050 0.02151 Eigenvalues --- 0.02172 0.02192 0.02200 0.04269 0.06765 Eigenvalues --- 0.07016 0.07073 0.07085 0.07092 0.07134 Eigenvalues --- 0.13586 0.15850 0.15910 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16040 0.16147 0.23430 0.23510 Eigenvalues --- 0.24661 0.24967 0.25011 0.25401 0.26999 Eigenvalues --- 0.31162 0.31438 0.31687 0.34026 0.34115 Eigenvalues --- 0.34327 0.34343 0.34346 0.34567 0.34634 Eigenvalues --- 0.34790 0.34905 0.35168 0.35295 0.37774 Eigenvalues --- 0.40115 0.41821 0.42786 0.44708 0.45803 Eigenvalues --- 0.46276 0.46947 0.50907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.24422004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40858 -0.40345 -0.11080 0.07752 0.02815 Iteration 1 RMS(Cart)= 0.00196462 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84719 0.00002 -0.00001 0.00018 0.00017 2.84736 R2 2.06908 0.00006 0.00015 0.00002 0.00017 2.06925 R3 2.07312 -0.00004 0.00003 -0.00016 -0.00012 2.07300 R4 2.06012 0.00001 -0.00005 0.00009 0.00003 2.06015 R5 2.62804 0.00003 0.00026 -0.00005 0.00021 2.62826 R6 2.65919 0.00002 -0.00030 0.00024 -0.00006 2.65913 R7 2.63600 -0.00008 -0.00015 -0.00013 -0.00029 2.63571 R8 2.05258 0.00000 -0.00002 0.00002 -0.00000 2.05258 R9 2.62941 0.00008 0.00019 0.00010 0.00028 2.62969 R10 2.85166 0.00001 -0.00002 0.00004 0.00002 2.85168 R11 2.63452 -0.00009 -0.00017 -0.00014 -0.00032 2.63421 R12 2.05179 0.00001 0.00001 0.00000 0.00001 2.05180 R13 2.65274 0.00011 0.00044 -0.00004 0.00041 2.65315 R14 2.84764 -0.00004 -0.00012 -0.00005 -0.00017 2.84747 R15 2.65438 -0.00009 -0.00091 0.00047 -0.00044 2.65394 R16 1.90694 0.00015 0.00008 0.00020 0.00028 1.90722 R17 1.90704 0.00015 0.00011 0.00008 0.00018 1.90723 R18 2.06018 0.00000 0.00002 -0.00001 0.00001 2.06019 R19 2.07293 0.00001 -0.00000 0.00005 0.00005 2.07298 R20 2.06953 -0.00002 -0.00001 -0.00004 -0.00005 2.06948 R21 2.06247 -0.00000 0.00001 -0.00001 0.00000 2.06247 R22 2.06732 0.00000 -0.00002 0.00002 0.00001 2.06733 R23 2.06748 -0.00000 0.00001 -0.00002 -0.00001 2.06747 A1 1.94958 -0.00012 -0.00037 -0.00024 -0.00062 1.94897 A2 1.95533 -0.00002 0.00028 -0.00027 0.00001 1.95535 A3 1.93498 0.00002 -0.00026 0.00022 -0.00004 1.93493 A4 1.86844 0.00009 0.00073 0.00019 0.00092 1.86936 A5 1.88147 0.00003 -0.00045 0.00012 -0.00032 1.88115 A6 1.87002 0.00000 0.00009 -0.00000 0.00009 1.87011 A7 2.10695 0.00014 0.00007 0.00021 0.00028 2.10723 A8 2.10012 -0.00017 -0.00018 -0.00022 -0.00040 2.09973 A9 2.07610 0.00003 0.00010 0.00001 0.00011 2.07621 A10 2.13572 -0.00002 0.00004 -0.00011 -0.00007 2.13564 A11 2.06654 -0.00001 -0.00008 -0.00002 -0.00010 2.06644 A12 2.08093 0.00003 0.00004 0.00013 0.00017 2.08110 A13 2.04925 0.00002 -0.00009 0.00011 0.00002 2.04927 A14 2.11189 0.00002 0.00009 0.00005 0.00014 2.11203 A15 2.12204 -0.00004 -0.00001 -0.00016 -0.00016 2.12188 A16 2.13605 0.00003 0.00006 0.00005 0.00011 2.13615 A17 2.08071 -0.00003 0.00001 -0.00014 -0.00013 2.08058 A18 2.06643 0.00000 -0.00007 0.00009 0.00002 2.06645 A19 2.07585 -0.00003 0.00003 -0.00009 -0.00006 2.07578 A20 2.10590 0.00007 0.00011 0.00027 0.00038 2.10627 A21 2.10142 -0.00004 -0.00013 -0.00018 -0.00032 2.10111 A22 2.09339 -0.00002 -0.00015 0.00004 -0.00011 2.09328 A23 2.09231 0.00002 0.00006 0.00044 0.00050 2.09281 A24 2.09605 -0.00000 0.00008 -0.00046 -0.00038 2.09567 A25 2.00698 0.00008 0.00088 -0.00015 0.00074 2.00772 A26 2.00806 0.00003 0.00042 -0.00031 0.00012 2.00819 A27 1.93989 -0.00009 -0.00119 0.00050 -0.00067 1.93921 A28 1.93499 0.00000 0.00001 0.00006 0.00007 1.93507 A29 1.95536 0.00002 0.00008 0.00007 0.00015 1.95550 A30 1.94969 -0.00003 -0.00010 -0.00020 -0.00030 1.94939 A31 1.86997 -0.00001 -0.00007 -0.00006 -0.00012 1.86985 A32 1.88016 0.00003 0.00025 0.00020 0.00046 1.88062 A33 1.86962 -0.00001 -0.00017 -0.00008 -0.00024 1.86938 A34 1.94064 -0.00000 -0.00002 0.00000 -0.00001 1.94062 A35 1.94668 0.00001 -0.00000 0.00007 0.00006 1.94674 A36 1.94698 -0.00000 0.00004 -0.00004 0.00000 1.94698 A37 1.87803 -0.00000 -0.00001 -0.00000 -0.00001 1.87802 A38 1.87804 -0.00000 -0.00004 -0.00001 -0.00005 1.87799 A39 1.86985 -0.00000 0.00003 -0.00002 0.00001 1.86986 D1 2.11255 -0.00001 0.00255 -0.00003 0.00252 2.11507 D2 -1.02289 0.00000 0.00219 0.00054 0.00272 -1.02016 D3 -2.07442 0.00001 0.00342 -0.00014 0.00328 -2.07114 D4 1.07333 0.00002 0.00306 0.00043 0.00348 1.07681 D5 0.01373 0.00002 0.00355 -0.00017 0.00338 0.01710 D6 -3.12171 0.00002 0.00318 0.00039 0.00358 -3.11814 D7 -3.13250 0.00001 -0.00039 0.00053 0.00014 -3.13236 D8 0.00727 -0.00000 -0.00120 0.00084 -0.00035 0.00691 D9 0.00302 0.00000 -0.00003 -0.00003 -0.00006 0.00296 D10 -3.14040 -0.00001 -0.00084 0.00029 -0.00055 -3.14095 D11 3.12852 -0.00002 0.00016 -0.00086 -0.00070 3.12782 D12 0.04444 -0.00001 0.00031 -0.00117 -0.00086 0.04358 D13 -0.00703 -0.00001 -0.00019 -0.00031 -0.00050 -0.00753 D14 -3.09111 -0.00001 -0.00005 -0.00061 -0.00066 -3.09177 D15 0.00155 0.00000 0.00003 0.00025 0.00028 0.00183 D16 3.14057 0.00001 -0.00003 0.00058 0.00055 3.14112 D17 -3.13820 0.00001 0.00084 -0.00006 0.00078 -3.13742 D18 0.00082 0.00002 0.00078 0.00027 0.00105 0.00187 D19 -0.00220 -0.00000 0.00021 -0.00015 0.00005 -0.00214 D20 3.13814 -0.00001 -0.00008 -0.00017 -0.00025 3.13790 D21 -3.14120 -0.00001 0.00027 -0.00048 -0.00021 -3.14141 D22 -0.00086 -0.00001 -0.00002 -0.00050 -0.00051 -0.00137 D23 -3.13619 -0.00001 0.00002 -0.00021 -0.00018 -3.13638 D24 -1.03984 -0.00000 -0.00001 -0.00017 -0.00017 -1.04001 D25 1.05043 -0.00000 0.00006 -0.00017 -0.00011 1.05032 D26 0.00272 0.00000 -0.00004 0.00013 0.00009 0.00281 D27 2.09907 0.00000 -0.00007 0.00017 0.00011 2.09918 D28 -2.09385 0.00000 -0.00000 0.00017 0.00017 -2.09368 D29 -0.00176 -0.00001 -0.00043 -0.00017 -0.00060 -0.00237 D30 3.13286 -0.00001 -0.00029 -0.00017 -0.00045 3.13241 D31 3.14107 -0.00000 -0.00015 -0.00016 -0.00030 3.14077 D32 -0.00749 -0.00000 -0.00000 -0.00015 -0.00016 -0.00764 D33 0.00642 0.00001 0.00042 0.00040 0.00082 0.00724 D34 3.09037 0.00001 0.00027 0.00074 0.00101 3.09138 D35 -3.12823 0.00001 0.00027 0.00040 0.00067 -3.12755 D36 -0.04427 0.00001 0.00012 0.00073 0.00086 -0.04341 D37 -0.00716 -0.00001 0.00172 -0.00243 -0.00071 -0.00787 D38 2.08096 -0.00001 0.00169 -0.00241 -0.00072 2.08024 D39 -2.10441 -0.00002 0.00146 -0.00260 -0.00113 -2.10554 D40 3.12736 -0.00001 0.00187 -0.00243 -0.00056 3.12680 D41 -1.06771 -0.00001 0.00184 -0.00241 -0.00057 -1.06827 D42 1.03011 -0.00002 0.00161 -0.00260 -0.00098 1.02913 D43 -2.75716 0.00007 0.00471 0.00199 0.00670 -2.75045 D44 -0.46917 0.00003 0.00430 0.00228 0.00658 -0.46260 D45 0.44204 0.00007 0.00486 0.00167 0.00654 0.44858 D46 2.73002 0.00004 0.00445 0.00196 0.00641 2.73643 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012517 0.001800 NO RMS Displacement 0.001964 0.001200 NO Predicted change in Energy=-1.092164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047354 -0.020052 0.012637 2 6 0 0.016979 -0.008608 1.517976 3 6 0 1.241079 -0.041849 2.177397 4 6 0 1.339844 -0.043412 3.568653 5 6 0 0.153430 -0.012318 4.295240 6 6 0 -1.097574 0.022015 3.681284 7 6 0 -1.166058 0.028336 2.278984 8 7 0 -2.413933 0.001664 1.635211 9 1 0 -3.180545 0.376661 2.173991 10 1 0 -2.417597 0.367411 0.694561 11 6 0 -2.358468 0.043093 4.506020 12 1 0 -2.126430 0.019794 5.570993 13 1 0 -2.953955 0.946344 4.324681 14 1 0 -3.000861 -0.815947 4.285392 15 1 0 0.196290 -0.016161 5.380155 16 6 0 2.684501 -0.080576 4.252559 17 1 0 2.574888 -0.081864 5.338454 18 1 0 3.251122 -0.974643 3.976180 19 1 0 3.296656 0.785157 3.982874 20 1 0 2.148499 -0.069618 1.581078 21 1 0 -0.618628 -0.876194 -0.361120 22 1 0 -0.523520 0.884317 -0.385802 23 1 0 0.952613 -0.073335 -0.418321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506757 0.000000 3 C 2.519270 1.390814 0.000000 4 C 3.817082 2.440586 1.394758 0.000000 5 C 4.287314 2.780616 2.380989 1.391573 0.000000 6 C 3.816242 2.433735 2.781196 2.440896 1.393962 7 C 2.527878 1.407150 2.410301 2.819209 2.409977 8 N 2.869480 2.433758 3.695263 4.222685 3.696931 9 H 3.826972 3.286783 4.441386 4.749259 3.970691 10 H 2.496638 2.597415 3.968905 4.748426 4.440638 11 C 5.053289 3.817568 4.287941 3.816236 2.521335 12 H 5.934600 4.584971 4.781256 4.003551 2.612726 13 H 5.289232 4.197138 4.815149 4.470784 3.252036 14 H 5.254816 4.173457 4.799679 4.466794 3.255068 15 H 5.373046 3.866347 3.368961 2.142429 1.085768 16 C 5.044168 3.820837 2.528094 1.509042 2.532351 17 H 5.936691 4.598295 3.431170 2.158473 2.637535 18 H 5.244127 4.175605 2.854119 2.164775 3.259381 19 H 5.252956 4.178764 2.858161 2.164999 3.257823 20 H 2.698932 2.133327 1.086177 2.145941 3.369015 21 H 1.095001 2.165111 3.255566 4.469033 4.798338 22 H 1.096983 2.171134 3.246781 4.468839 4.813977 23 H 1.090183 2.151476 2.611888 4.005846 4.781221 6 7 8 9 10 6 C 0.000000 7 C 1.403986 0.000000 8 N 2.433029 1.404403 0.000000 9 H 2.595472 2.047074 1.009257 0.000000 10 H 3.283637 2.047369 1.009261 1.664598 0.000000 11 C 1.506814 2.526213 2.871643 2.495082 3.825689 12 H 2.151639 3.429244 3.946311 3.574652 4.897470 13 H 2.171289 2.867785 2.901257 2.236370 3.714918 14 H 2.165555 2.846927 2.834860 2.431587 3.825520 15 H 2.135814 3.387511 4.564886 4.672987 5.379063 16 C 3.826352 4.328240 5.731605 6.239252 6.236300 17 H 4.030382 4.833961 6.213639 6.584001 6.833191 18 H 4.471180 4.837140 6.206944 6.814708 6.686143 19 H 4.470190 4.836511 6.223842 6.737437 6.606074 20 H 3.867331 3.388650 4.563309 5.380466 4.671846 21 H 4.168597 2.843941 2.824729 3.815737 2.428437 22 H 4.196938 2.871696 2.904691 3.724249 2.240961 23 H 4.584662 3.431407 3.944141 4.899548 3.576463 11 12 13 14 15 11 C 0.000000 12 H 1.090208 0.000000 13 H 1.096973 1.759713 0.000000 14 H 1.095123 1.765181 1.763353 0.000000 15 H 2.700817 2.330823 3.458971 3.472742 0.000000 16 C 5.050849 4.989328 5.731662 5.732816 2.732548 17 H 5.004654 4.708163 5.714285 5.721608 2.379871 18 H 5.725733 5.696525 6.504969 6.261636 3.495974 19 H 5.727545 5.702435 6.262025 6.504904 3.493820 20 H 5.374081 5.848285 5.881715 5.863977 4.271647 21 H 5.249875 6.185971 5.543657 5.221948 5.862251 22 H 5.291939 6.228975 5.300897 5.554113 5.880072 23 H 5.935145 6.735063 6.228731 6.189213 5.847873 16 17 18 19 20 16 C 0.000000 17 H 1.091414 0.000000 18 H 1.093984 1.763558 0.000000 19 H 1.094056 1.763596 1.760402 0.000000 20 H 2.724744 3.781512 2.787716 2.795985 0.000000 21 H 5.729721 6.581387 5.813504 6.079459 3.475585 22 H 5.721609 6.580330 6.060573 5.804215 3.452289 23 H 4.981627 5.980996 5.040550 5.059848 2.329754 21 22 23 21 H 0.000000 22 H 1.763251 0.000000 23 H 1.765405 1.759865 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 -1.119406 2.529691 -0.015894 2 6 0 -0.378677 1.217664 -0.000975 3 6 0 1.011781 1.186400 0.002296 4 6 0 1.731700 -0.008195 0.005099 5 6 0 1.004401 -1.194578 0.002254 6 6 0 -0.389393 -1.216047 -0.000665 7 6 0 -1.087489 0.002079 0.002163 8 7 0 -2.490421 0.009346 -0.061677 9 1 0 -2.938317 -0.823353 0.291312 10 1 0 -2.930646 0.841187 0.302808 11 6 0 -1.138170 -2.523563 -0.015595 12 1 0 -0.447197 -3.366696 -0.030968 13 1 0 -1.774785 -2.643533 0.869661 14 1 0 -1.787635 -2.608085 -0.893289 15 1 0 1.535452 -2.141613 0.000819 16 6 0 3.240739 -0.006487 0.008002 17 1 0 3.636391 -1.023656 0.004662 18 1 0 3.643504 0.508041 -0.869404 19 1 0 3.640394 0.501039 0.890981 20 1 0 1.549717 2.130010 0.000444 21 1 0 -1.775171 2.613846 -0.888773 22 1 0 -1.748406 2.657297 0.873739 23 1 0 -0.423271 3.368317 -0.040367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7390096 1.2579429 0.7404722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9344021933 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000017 -0.000018 -0.000037 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) = -405.678971606 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0046 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 -0.000028582 -0.000007869 -0.000044273 2 6 0.000103764 0.000018691 0.000014888 3 6 -0.000029757 -0.000003372 0.000024993 4 6 0.000000785 -0.000004102 -0.000026529 5 6 -0.000032069 0.000029596 -0.000011864 6 6 0.000018303 -0.000029147 0.000052779 7 6 -0.000022526 0.000012733 -0.000027983 8 7 0.000016386 -0.000084566 0.000034721 9 1 -0.000026681 0.000051336 0.000007610 10 1 -0.000006722 0.000017972 -0.000049961 11 6 -0.000000586 -0.000016644 -0.000005819 12 1 -0.000001635 -0.000011768 0.000000508 13 1 0.000002961 0.000014962 0.000010469 14 1 0.000002593 0.000015003 -0.000017234 15 1 0.000011229 -0.000006308 0.000002588 16 6 -0.000005199 0.000003205 0.000011511 17 1 -0.000000309 -0.000000170 -0.000001317 18 1 0.000005242 -0.000000223 0.000001420 19 1 -0.000001197 0.000000352 -0.000001219 20 1 -0.000003471 -0.000000439 -0.000006885 21 1 -0.000010885 -0.000000409 0.000019022 22 1 0.000005658 -0.000006057 0.000016927 23 1 0.000002699 0.000007226 -0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103764 RMS 0.000024512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068064 RMS 0.000015164 Search for a local minimum. Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.61D-06 DEPred=-1.09D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.0182D+00 4.7437D-02 Trust test= 1.48D+00 RLast= 1.58D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00224 0.00547 0.00636 0.00649 0.01479 Eigenvalues --- 0.01534 0.01583 0.01914 0.02037 0.02150 Eigenvalues --- 0.02177 0.02200 0.02204 0.04126 0.06886 Eigenvalues --- 0.07011 0.07073 0.07090 0.07104 0.07135 Eigenvalues --- 0.13578 0.15477 0.15912 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16017 0.16084 0.16154 0.23434 0.23510 Eigenvalues --- 0.24417 0.24895 0.24972 0.25096 0.26562 Eigenvalues --- 0.31197 0.31436 0.31670 0.34021 0.34110 Eigenvalues --- 0.34328 0.34343 0.34345 0.34576 0.34634 Eigenvalues --- 0.34793 0.34937 0.35169 0.35295 0.37789 Eigenvalues --- 0.39897 0.41798 0.42691 0.45391 0.45733 Eigenvalues --- 0.46438 0.47052 0.49490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-5.83892292D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04391 -1.10816 -0.17314 0.31347 -0.07155 RFO-DIIS coefs: -0.00453 Iteration 1 RMS(Cart)= 0.00170274 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84736 0.00001 0.00012 0.00003 0.00014 2.84750 R2 2.06925 -0.00000 0.00020 -0.00020 -0.00001 2.06925 R3 2.07300 -0.00001 -0.00015 0.00007 -0.00008 2.07292 R4 2.06015 0.00000 0.00006 -0.00005 0.00002 2.06016 R5 2.62826 -0.00003 0.00004 -0.00010 -0.00006 2.62820 R6 2.65913 0.00002 0.00012 -0.00006 0.00006 2.65919 R7 2.63571 -0.00001 -0.00023 0.00014 -0.00009 2.63562 R8 2.05258 0.00000 0.00000 -0.00000 0.00000 2.05258 R9 2.62969 0.00001 0.00025 -0.00018 0.00007 2.62977 R10 2.85168 0.00000 0.00003 -0.00001 0.00002 2.85170 R11 2.63421 -0.00002 -0.00026 0.00011 -0.00014 2.63406 R12 2.05180 0.00000 0.00001 0.00001 0.00002 2.05182 R13 2.65315 0.00002 0.00015 -0.00001 0.00015 2.65329 R14 2.84747 -0.00001 -0.00011 0.00003 -0.00008 2.84739 R15 2.65394 0.00002 0.00005 0.00006 0.00011 2.65405 R16 1.90722 0.00004 0.00019 -0.00006 0.00013 1.90735 R17 1.90723 0.00005 0.00008 0.00006 0.00014 1.90737 R18 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06020 R19 2.07298 0.00001 0.00006 -0.00001 0.00005 2.07303 R20 2.06948 -0.00001 -0.00008 0.00001 -0.00006 2.06942 R21 2.06247 -0.00000 -0.00000 -0.00000 -0.00001 2.06247 R22 2.06733 0.00000 0.00002 -0.00000 0.00002 2.06735 R23 2.06747 -0.00000 -0.00001 0.00001 -0.00000 2.06746 A1 1.94897 -0.00003 -0.00108 0.00073 -0.00035 1.94862 A2 1.95535 -0.00002 -0.00023 0.00006 -0.00017 1.95518 A3 1.93493 0.00002 0.00026 -0.00010 0.00015 1.93509 A4 1.86936 0.00001 0.00075 -0.00050 0.00025 1.86961 A5 1.88115 0.00001 0.00027 -0.00015 0.00012 1.88127 A6 1.87011 0.00000 0.00012 -0.00009 0.00003 1.87014 A7 2.10723 0.00007 0.00093 -0.00053 0.00040 2.10763 A8 2.09973 -0.00007 -0.00111 0.00070 -0.00041 2.09931 A9 2.07621 0.00000 0.00018 -0.00016 0.00001 2.07622 A10 2.13564 -0.00000 -0.00024 0.00021 -0.00003 2.13561 A11 2.06644 -0.00001 -0.00002 -0.00008 -0.00009 2.06635 A12 2.08110 0.00001 0.00026 -0.00013 0.00012 2.08122 A13 2.04927 0.00001 0.00011 -0.00005 0.00006 2.04933 A14 2.11203 0.00001 0.00011 -0.00000 0.00011 2.11213 A15 2.12188 -0.00002 -0.00022 0.00005 -0.00016 2.12172 A16 2.13615 0.00000 0.00016 -0.00014 0.00001 2.13616 A17 2.08058 -0.00001 -0.00020 0.00005 -0.00015 2.08043 A18 2.06645 0.00001 0.00004 0.00010 0.00014 2.06659 A19 2.07578 -0.00001 -0.00020 0.00016 -0.00005 2.07574 A20 2.10627 0.00002 0.00048 -0.00027 0.00021 2.10648 A21 2.10111 -0.00001 -0.00028 0.00012 -0.00016 2.10095 A22 2.09328 -0.00000 -0.00000 -0.00000 -0.00001 2.09328 A23 2.09281 0.00000 0.00012 0.00005 0.00017 2.09297 A24 2.09567 0.00000 -0.00013 -0.00005 -0.00018 2.09549 A25 2.00772 -0.00001 0.00015 -0.00038 -0.00022 2.00750 A26 2.00819 0.00000 -0.00041 0.00020 -0.00021 2.00798 A27 1.93921 -0.00001 -0.00053 0.00020 -0.00033 1.93889 A28 1.93507 0.00000 0.00007 0.00001 0.00008 1.93515 A29 1.95550 0.00000 0.00013 -0.00011 0.00002 1.95552 A30 1.94939 -0.00001 -0.00026 0.00006 -0.00020 1.94919 A31 1.86985 -0.00000 -0.00010 0.00006 -0.00004 1.86982 A32 1.88062 0.00001 0.00035 -0.00017 0.00018 1.88079 A33 1.86938 0.00000 -0.00018 0.00015 -0.00003 1.86934 A34 1.94062 -0.00000 -0.00001 0.00000 -0.00001 1.94061 A35 1.94674 0.00001 0.00008 0.00002 0.00010 1.94684 A36 1.94698 -0.00000 -0.00001 -0.00005 -0.00006 1.94692 A37 1.87802 -0.00000 -0.00001 0.00000 -0.00001 1.87801 A38 1.87799 0.00000 -0.00004 0.00004 -0.00000 1.87798 A39 1.86986 -0.00000 -0.00001 -0.00001 -0.00002 1.86984 D1 2.11507 0.00001 0.00057 0.00028 0.00085 2.11592 D2 -1.02016 0.00001 0.00124 -0.00016 0.00108 -1.01908 D3 -2.07114 -0.00000 0.00062 0.00019 0.00081 -2.07033 D4 1.07681 -0.00000 0.00129 -0.00025 0.00104 1.07785 D5 0.01710 -0.00000 0.00079 0.00005 0.00083 0.01794 D6 -3.11814 -0.00000 0.00146 -0.00039 0.00106 -3.11707 D7 -3.13236 0.00000 0.00079 -0.00058 0.00022 -3.13214 D8 0.00691 0.00000 0.00031 -0.00007 0.00023 0.00714 D9 0.00296 0.00000 0.00013 -0.00014 -0.00001 0.00295 D10 -3.14095 0.00000 -0.00036 0.00036 0.00000 -3.14095 D11 3.12782 -0.00001 -0.00155 0.00083 -0.00072 3.12710 D12 0.04358 -0.00000 -0.00125 0.00090 -0.00035 0.04324 D13 -0.00753 -0.00000 -0.00089 0.00040 -0.00049 -0.00802 D14 -3.09177 0.00000 -0.00059 0.00047 -0.00012 -3.09189 D15 0.00183 0.00000 0.00045 -0.00010 0.00035 0.00218 D16 3.14112 0.00000 0.00080 -0.00041 0.00038 3.14150 D17 -3.13742 0.00000 0.00094 -0.00061 0.00033 -3.13708 D18 0.00187 0.00000 0.00129 -0.00092 0.00037 0.00223 D19 -0.00214 -0.00000 -0.00027 0.00008 -0.00019 -0.00233 D20 3.13790 -0.00000 -0.00045 -0.00002 -0.00048 3.13742 D21 -3.14141 -0.00000 -0.00062 0.00040 -0.00023 3.14155 D22 -0.00137 -0.00001 -0.00080 0.00029 -0.00051 -0.00189 D23 -3.13638 -0.00000 -0.00033 0.00037 0.00004 -3.13634 D24 -1.04001 0.00000 -0.00030 0.00039 0.00009 -1.03991 D25 1.05032 0.00000 -0.00026 0.00035 0.00009 1.05041 D26 0.00281 -0.00000 0.00003 0.00004 0.00007 0.00288 D27 2.09918 0.00000 0.00007 0.00006 0.00013 2.09931 D28 -2.09368 0.00000 0.00010 0.00003 0.00013 -2.09355 D29 -0.00237 -0.00000 -0.00047 0.00017 -0.00030 -0.00267 D30 3.13241 -0.00000 -0.00031 0.00007 -0.00024 3.13217 D31 3.14077 0.00000 -0.00029 0.00028 -0.00001 3.14076 D32 -0.00764 0.00000 -0.00013 0.00018 0.00005 -0.00760 D33 0.00724 0.00000 0.00106 -0.00042 0.00064 0.00788 D34 3.09138 -0.00000 0.00077 -0.00048 0.00028 3.09166 D35 -3.12755 0.00000 0.00089 -0.00031 0.00058 -3.12697 D36 -0.04341 -0.00000 0.00060 -0.00038 0.00022 -0.04319 D37 -0.00787 -0.00001 -0.00340 -0.00083 -0.00423 -0.01210 D38 2.08024 -0.00001 -0.00339 -0.00082 -0.00421 2.07603 D39 -2.10554 -0.00002 -0.00371 -0.00067 -0.00438 -2.10992 D40 3.12680 -0.00001 -0.00324 -0.00094 -0.00417 3.12263 D41 -1.06827 -0.00001 -0.00322 -0.00092 -0.00415 -1.07242 D42 1.02913 -0.00002 -0.00355 -0.00077 -0.00432 1.02481 D43 -2.75045 0.00003 0.00314 0.00012 0.00326 -2.74719 D44 -0.46260 0.00000 0.00208 0.00024 0.00232 -0.46027 D45 0.44858 0.00003 0.00343 0.00019 0.00362 0.45220 D46 2.73643 0.00001 0.00238 0.00031 0.00269 2.73912 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009572 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-2.258554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047814 -0.020633 0.012651 2 6 0 0.017147 -0.008636 1.518035 3 6 0 1.241222 -0.041868 2.177440 4 6 0 1.339954 -0.043164 3.568649 5 6 0 0.153524 -0.012238 4.295293 6 6 0 -1.097443 0.021898 3.681423 7 6 0 -1.165915 0.028561 2.279047 8 7 0 -2.413950 0.002041 1.635451 9 1 0 -3.179792 0.379986 2.173392 10 1 0 -2.417071 0.365838 0.693964 11 6 0 -2.358449 0.042491 4.505925 12 1 0 -2.126797 0.014729 5.570878 13 1 0 -2.952070 0.947647 4.327825 14 1 0 -3.002461 -0.814357 4.281690 15 1 0 0.196576 -0.016339 5.380209 16 6 0 2.684545 -0.079826 4.252739 17 1 0 2.574782 -0.080992 5.338616 18 1 0 3.251580 -0.973709 3.976580 19 1 0 3.296400 0.786104 3.983012 20 1 0 2.148582 -0.069829 1.581032 21 1 0 -0.620203 -0.876441 -0.360156 22 1 0 -0.523234 0.884082 -0.385777 23 1 0 0.951864 -0.075131 -0.418847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506833 0.000000 3 C 2.519598 1.390784 0.000000 4 C 3.817267 2.440498 1.394709 0.000000 5 C 4.287380 2.780606 2.381022 1.391612 0.000000 6 C 3.816204 2.433822 2.781256 2.440872 1.393886 7 C 2.527670 1.407180 2.410310 2.819149 2.409945 8 N 2.869249 2.433953 3.695397 4.222688 3.696874 9 H 3.826040 3.286478 4.441098 4.749095 3.970806 10 H 2.495380 2.597064 3.968632 4.748298 4.440774 11 C 5.052972 3.817532 4.287959 3.816282 2.521382 12 H 5.934417 4.585038 4.781441 4.003828 2.612988 13 H 5.290841 4.198291 4.815288 4.469847 3.250716 14 H 5.252107 4.171930 4.799318 4.467632 3.256350 15 H 5.373120 3.866347 3.368926 2.142377 1.085777 16 C 5.044564 3.820822 2.528139 1.509055 2.532281 17 H 5.936965 4.598214 3.431172 2.158474 2.637374 18 H 5.244720 4.175807 2.854255 2.164864 3.259441 19 H 5.253414 4.178663 2.858213 2.164962 3.257689 20 H 2.699332 2.133244 1.086179 2.145976 3.369093 21 H 1.094998 2.164925 3.255888 4.469013 4.797781 22 H 1.096940 2.171050 3.246655 4.468640 4.813918 23 H 1.090192 2.151658 2.612574 4.006465 4.781675 6 7 8 9 10 6 C 0.000000 7 C 1.404063 0.000000 8 N 2.433020 1.404460 0.000000 9 H 2.595875 2.047038 1.009325 0.000000 10 H 3.283996 2.047348 1.009335 1.664527 0.000000 11 C 1.506773 2.526127 2.871295 2.495840 3.826100 12 H 2.151665 3.429233 3.945909 3.575629 4.898145 13 H 2.171288 2.869244 2.903898 2.239571 3.718827 14 H 2.165349 2.844994 2.831154 2.429573 3.821952 15 H 2.135841 3.387566 4.564908 4.673394 5.379414 16 C 3.826248 4.328192 5.731626 6.239035 6.236183 17 H 4.030150 4.833816 6.213515 6.583788 6.833084 18 H 4.471281 4.837399 6.207350 6.815169 6.686072 19 H 4.469990 4.836282 6.223655 6.736521 6.605922 20 H 3.867393 3.388627 4.563422 5.380036 4.671389 21 H 4.167629 2.842924 2.823421 3.814311 2.425522 22 H 4.197046 2.871627 2.904852 3.723004 2.240766 23 H 4.584898 3.431381 3.943957 4.898716 3.575266 11 12 13 14 15 11 C 0.000000 12 H 1.090210 0.000000 13 H 1.097002 1.759714 0.000000 14 H 1.095090 1.765269 1.763329 0.000000 15 H 2.701108 2.331391 3.456986 3.475257 0.000000 16 C 5.050827 4.989533 5.729989 5.734318 2.732253 17 H 5.004537 4.708286 5.711908 5.723683 2.379448 18 H 5.725844 5.696116 6.503865 6.263506 3.495680 19 H 5.727452 5.703280 6.260061 6.505868 3.493562 20 H 5.374099 5.848494 5.881903 5.863541 4.271643 21 H 5.248302 6.183944 5.544553 5.217829 5.861628 22 H 5.291978 6.229681 5.302955 5.551261 5.880091 23 H 5.935098 6.735209 6.230384 6.186937 5.848330 16 17 18 19 20 16 C 0.000000 17 H 1.091411 0.000000 18 H 1.093992 1.763559 0.000000 19 H 1.094053 1.763589 1.760395 0.000000 20 H 2.724954 3.781693 2.787876 2.796357 0.000000 21 H 5.730161 6.581539 5.814417 6.080044 3.476349 22 H 5.721433 6.580102 6.060591 5.803923 3.452084 23 H 4.982561 5.981829 5.041420 5.061120 2.330596 21 22 23 21 H 0.000000 22 H 1.763377 0.000000 23 H 1.765485 1.759857 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 -1.120347 2.529285 -0.016324 2 6 0 -0.378788 1.217646 -0.000953 3 6 0 1.011647 1.186663 0.002163 4 6 0 1.731747 -0.007765 0.005119 5 6 0 1.004702 -1.194349 0.002162 6 6 0 -0.389010 -1.216155 -0.000789 7 6 0 -1.087384 0.001900 0.002491 8 7 0 -2.490390 0.008656 -0.061035 9 1 0 -2.937852 -0.823081 0.294954 10 1 0 -2.930584 0.841417 0.301587 11 6 0 -1.137720 -2.523657 -0.016152 12 1 0 -0.446816 -3.366753 -0.036099 13 1 0 -1.771125 -2.645837 0.871138 14 1 0 -1.790411 -2.605836 -0.891631 15 1 0 1.536121 -2.141187 0.000388 16 6 0 3.240798 -0.005954 0.008344 17 1 0 3.636508 -1.023097 0.005050 18 1 0 3.643821 0.508666 -0.868900 19 1 0 3.640163 0.501529 0.891476 20 1 0 1.549305 2.130435 0.000077 21 1 0 -1.776801 2.611974 -0.888822 22 1 0 -1.748608 2.657069 0.873753 23 1 0 -0.424853 3.368417 -0.042082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391555 1.2578780 0.7404783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9354671919 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000012 -0.000028 -0.000108 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) = -405.678972068 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0046 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 0.000022651 -0.000018384 0.000025182 2 6 -0.000014540 0.000010489 -0.000006972 3 6 -0.000004702 -0.000003012 -0.000023816 4 6 -0.000000861 0.000000551 0.000023428 5 6 0.000021415 0.000015074 0.000003500 6 6 -0.000011471 -0.000006105 -0.000035621 7 6 0.000011790 -0.000010759 0.000021724 8 7 -0.000002257 -0.000020553 0.000001482 9 1 -0.000003869 0.000015068 -0.000005516 10 1 -0.000003690 0.000003490 0.000012931 11 6 -0.000011532 0.000004707 0.000001037 12 1 -0.000000425 -0.000011897 -0.000000733 13 1 0.000005749 0.000006334 0.000001723 14 1 -0.000001021 0.000002661 0.000000497 15 1 -0.000003772 -0.000000856 -0.000002130 16 6 0.000001149 -0.000003731 -0.000004705 17 1 -0.000001348 -0.000000365 -0.000000532 18 1 -0.000001144 0.000002154 -0.000001105 19 1 0.000002120 0.000001580 0.000000650 20 1 0.000004398 0.000001233 0.000003161 21 1 0.000002228 0.000008433 -0.000012315 22 1 -0.000009600 0.000002716 -0.000004188 23 1 -0.000001267 0.000001171 0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035621 RMS 0.000010496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025594 RMS 0.000006795 Search for a local minimum. Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.62D-07 DEPred=-2.26D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.24D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00232 0.00310 0.00611 0.00655 0.01480 Eigenvalues --- 0.01533 0.01582 0.01930 0.02075 0.02151 Eigenvalues --- 0.02183 0.02196 0.02202 0.04040 0.06788 Eigenvalues --- 0.07026 0.07073 0.07091 0.07095 0.07136 Eigenvalues --- 0.14011 0.15868 0.15962 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16066 0.16082 0.16303 0.23432 0.23534 Eigenvalues --- 0.24513 0.24971 0.25059 0.25091 0.28141 Eigenvalues --- 0.31221 0.31437 0.31732 0.34010 0.34104 Eigenvalues --- 0.34335 0.34342 0.34359 0.34577 0.34634 Eigenvalues --- 0.34793 0.35008 0.35168 0.35298 0.37798 Eigenvalues --- 0.40395 0.41858 0.42975 0.45476 0.46234 Eigenvalues --- 0.46391 0.47124 0.49183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.15350775D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.67208 -0.90925 0.27863 -0.03162 -0.00984 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080511 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84750 -0.00001 0.00006 -0.00008 -0.00003 2.84748 R2 2.06925 -0.00000 -0.00003 0.00003 -0.00000 2.06924 R3 2.07292 0.00001 -0.00002 0.00004 0.00002 2.07293 R4 2.06016 -0.00000 -0.00000 -0.00001 -0.00001 2.06016 R5 2.62820 -0.00000 -0.00006 0.00005 -0.00001 2.62819 R6 2.65919 0.00001 0.00002 0.00001 0.00002 2.65921 R7 2.63562 0.00001 -0.00000 0.00001 0.00001 2.63563 R8 2.05258 0.00000 0.00000 0.00001 0.00001 2.05259 R9 2.62977 -0.00001 -0.00000 0.00001 0.00001 2.62977 R10 2.85170 -0.00000 0.00001 -0.00001 -0.00000 2.85170 R11 2.63406 0.00002 -0.00003 0.00005 0.00002 2.63408 R12 2.05182 -0.00000 0.00001 -0.00001 -0.00001 2.05182 R13 2.65329 -0.00002 0.00003 -0.00008 -0.00005 2.65324 R14 2.84739 0.00001 -0.00002 0.00003 0.00001 2.84740 R15 2.65405 0.00000 0.00012 -0.00007 0.00005 2.65409 R16 1.90735 0.00001 -0.00000 0.00007 0.00007 1.90742 R17 1.90737 -0.00001 0.00002 -0.00002 -0.00000 1.90736 R18 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R19 2.07303 0.00000 0.00003 -0.00000 0.00002 2.07305 R20 2.06942 -0.00000 -0.00003 0.00001 -0.00002 2.06940 R21 2.06247 -0.00000 -0.00000 0.00000 -0.00000 2.06246 R22 2.06735 -0.00000 0.00001 -0.00001 -0.00000 2.06734 R23 2.06746 0.00000 -0.00000 0.00001 0.00001 2.06747 A1 1.94862 0.00002 -0.00005 0.00015 0.00010 1.94871 A2 1.95518 -0.00000 -0.00009 0.00004 -0.00005 1.95513 A3 1.93509 -0.00000 0.00008 -0.00010 -0.00002 1.93507 A4 1.86961 -0.00001 -0.00003 -0.00001 -0.00004 1.86957 A5 1.88127 -0.00001 0.00009 -0.00010 -0.00001 1.88126 A6 1.87014 0.00000 0.00001 0.00000 0.00001 1.87014 A7 2.10763 -0.00003 0.00015 -0.00021 -0.00006 2.10758 A8 2.09931 0.00003 -0.00013 0.00019 0.00005 2.09937 A9 2.07622 -0.00000 -0.00002 0.00002 0.00000 2.07622 A10 2.13561 0.00000 0.00001 -0.00001 -0.00000 2.13561 A11 2.06635 0.00000 -0.00005 0.00007 0.00002 2.06637 A12 2.08122 -0.00001 0.00004 -0.00006 -0.00002 2.08120 A13 2.04933 -0.00001 0.00003 -0.00004 -0.00001 2.04932 A14 2.11213 -0.00000 0.00004 -0.00005 -0.00001 2.11213 A15 2.12172 0.00001 -0.00006 0.00009 0.00002 2.12174 A16 2.13616 -0.00000 -0.00002 0.00002 0.00000 2.13617 A17 2.08043 0.00000 -0.00006 0.00006 0.00000 2.08043 A18 2.06659 -0.00000 0.00008 -0.00009 -0.00000 2.06659 A19 2.07574 0.00000 -0.00001 0.00001 0.00001 2.07574 A20 2.10648 -0.00000 0.00006 0.00000 0.00006 2.10654 A21 2.10095 -0.00000 -0.00005 -0.00001 -0.00006 2.10088 A22 2.09328 0.00000 0.00002 -0.00002 0.00000 2.09328 A23 2.09297 0.00001 0.00004 0.00011 0.00015 2.09312 A24 2.09549 -0.00001 -0.00007 -0.00007 -0.00014 2.09535 A25 2.00750 0.00000 -0.00023 0.00014 -0.00009 2.00741 A26 2.00798 -0.00000 -0.00012 -0.00002 -0.00015 2.00783 A27 1.93889 -0.00001 0.00001 -0.00023 -0.00023 1.93866 A28 1.93515 -0.00000 0.00004 -0.00004 0.00000 1.93515 A29 1.95552 -0.00001 -0.00001 -0.00002 -0.00003 1.95549 A30 1.94919 0.00000 -0.00008 0.00006 -0.00002 1.94917 A31 1.86982 0.00000 -0.00001 0.00004 0.00003 1.86985 A32 1.88079 -0.00000 0.00005 -0.00006 -0.00001 1.88078 A33 1.86934 0.00000 0.00001 0.00002 0.00003 1.86938 A34 1.94061 -0.00000 -0.00000 -0.00001 -0.00002 1.94059 A35 1.94684 -0.00000 0.00005 -0.00004 0.00000 1.94685 A36 1.94692 0.00000 -0.00004 0.00005 0.00001 1.94693 A37 1.87801 0.00000 -0.00000 0.00001 0.00001 1.87802 A38 1.87798 0.00000 0.00001 -0.00001 0.00000 1.87799 A39 1.86984 -0.00000 -0.00001 0.00000 -0.00001 1.86983 D1 2.11592 0.00000 -0.00041 -0.00013 -0.00054 2.11538 D2 -1.01908 -0.00000 -0.00032 -0.00025 -0.00057 -1.01965 D3 -2.07033 -0.00000 -0.00055 -0.00000 -0.00055 -2.07088 D4 1.07785 -0.00000 -0.00045 -0.00012 -0.00058 1.07727 D5 0.01794 -0.00000 -0.00055 -0.00004 -0.00059 0.01735 D6 -3.11707 -0.00000 -0.00045 -0.00016 -0.00061 -3.11768 D7 -3.13214 -0.00000 0.00005 -0.00011 -0.00006 -3.13221 D8 0.00714 -0.00000 0.00019 -0.00021 -0.00002 0.00712 D9 0.00295 -0.00000 -0.00004 0.00001 -0.00004 0.00291 D10 -3.14095 0.00000 0.00010 -0.00009 0.00000 -3.14095 D11 3.12710 0.00000 -0.00024 0.00025 0.00002 3.12712 D12 0.04324 -0.00000 0.00005 -0.00023 -0.00018 0.04305 D13 -0.00802 0.00000 -0.00015 0.00014 -0.00001 -0.00803 D14 -3.09189 -0.00000 0.00014 -0.00034 -0.00021 -3.09209 D15 0.00218 -0.00000 0.00016 -0.00016 0.00000 0.00219 D16 3.14150 -0.00000 0.00012 -0.00010 0.00001 3.14152 D17 -3.13708 -0.00000 0.00002 -0.00006 -0.00004 -3.13712 D18 0.00223 -0.00000 -0.00002 -0.00000 -0.00002 0.00221 D19 -0.00233 0.00000 -0.00010 0.00018 0.00008 -0.00225 D20 3.13742 0.00000 -0.00023 0.00018 -0.00005 3.13737 D21 3.14155 0.00000 -0.00006 0.00012 0.00007 -3.14157 D22 -0.00189 0.00000 -0.00019 0.00012 -0.00006 -0.00195 D23 -3.13634 0.00000 0.00009 0.00010 0.00019 -3.13615 D24 -1.03991 0.00000 0.00012 0.00008 0.00019 -1.03972 D25 1.05041 0.00000 0.00011 0.00009 0.00019 1.05060 D26 0.00288 0.00000 0.00004 0.00016 0.00020 0.00309 D27 2.09931 0.00000 0.00007 0.00014 0.00021 2.09952 D28 -2.09355 0.00000 0.00006 0.00015 0.00021 -2.09335 D29 -0.00267 -0.00000 -0.00008 -0.00004 -0.00012 -0.00279 D30 3.13217 0.00000 -0.00009 0.00017 0.00008 3.13225 D31 3.14076 0.00000 0.00005 -0.00004 0.00001 3.14076 D32 -0.00760 0.00000 0.00004 0.00017 0.00021 -0.00739 D33 0.00788 -0.00000 0.00021 -0.00012 0.00009 0.00797 D34 3.09166 0.00000 -0.00008 0.00037 0.00029 3.09196 D35 -3.12697 -0.00000 0.00022 -0.00033 -0.00012 -3.12709 D36 -0.04319 0.00000 -0.00007 0.00015 0.00009 -0.04310 D37 -0.01210 -0.00001 -0.00225 -0.00022 -0.00246 -0.01457 D38 2.07603 -0.00001 -0.00223 -0.00021 -0.00244 2.07359 D39 -2.10992 -0.00001 -0.00228 -0.00016 -0.00244 -2.11236 D40 3.12263 -0.00001 -0.00226 0.00000 -0.00226 3.12037 D41 -1.07242 -0.00001 -0.00224 0.00001 -0.00223 -1.07466 D42 1.02481 -0.00000 -0.00229 0.00006 -0.00223 1.02258 D43 -2.74719 0.00001 0.00126 0.00030 0.00156 -2.74563 D44 -0.46027 -0.00000 0.00091 0.00008 0.00098 -0.45929 D45 0.45220 0.00001 0.00154 -0.00018 0.00136 0.45356 D46 2.73912 -0.00001 0.00119 -0.00041 0.00078 2.73990 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004303 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-5.213998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047803 -0.020880 0.012688 2 6 0 0.017105 -0.008820 1.518060 3 6 0 1.241194 -0.041930 2.177437 4 6 0 1.339959 -0.043095 3.568648 5 6 0 0.153533 -0.012169 4.295305 6 6 0 -1.097454 0.021753 3.681446 7 6 0 -1.165953 0.028340 2.279100 8 7 0 -2.414115 0.001956 1.635692 9 1 0 -3.179570 0.381203 2.173336 10 1 0 -2.417045 0.365067 0.693941 11 6 0 -2.358501 0.042463 4.505896 12 1 0 -2.126970 0.012452 5.570813 13 1 0 -2.950934 0.948719 4.329370 14 1 0 -3.003564 -0.813156 4.280050 15 1 0 0.196597 -0.016220 5.380217 16 6 0 2.684573 -0.079608 4.252697 17 1 0 2.574820 -0.080881 5.338573 18 1 0 3.251741 -0.973377 3.976450 19 1 0 3.296300 0.786437 3.983033 20 1 0 2.148560 -0.069861 1.581029 21 1 0 -0.619630 -0.877016 -0.360225 22 1 0 -0.523793 0.883554 -0.385723 23 1 0 0.951928 -0.074716 -0.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506819 0.000000 3 C 2.519543 1.390780 0.000000 4 C 3.817228 2.440497 1.394713 0.000000 5 C 4.287356 2.780596 2.381021 1.391616 0.000000 6 C 3.816199 2.433807 2.781254 2.440883 1.393894 7 C 2.527707 1.407191 2.410318 2.819155 2.409931 8 N 2.869512 2.434088 3.695497 4.222727 3.696831 9 H 3.825969 3.286371 4.440970 4.749007 3.970777 10 H 2.495269 2.596931 3.968516 4.748223 4.440721 11 C 5.052946 3.817499 4.287966 3.816328 2.521438 12 H 5.934374 4.585009 4.781473 4.003916 2.613086 13 H 5.291695 4.198761 4.815199 4.469245 3.249951 14 H 5.251152 4.171328 4.799348 4.468252 3.257157 15 H 5.373092 3.866332 3.368924 2.142378 1.085774 16 C 5.044502 3.820816 2.528135 1.509054 2.532297 17 H 5.936902 4.598197 3.431159 2.158459 2.637378 18 H 5.244583 4.175754 2.854180 2.164864 3.259522 19 H 5.253420 4.178713 2.858291 2.164973 3.257648 20 H 2.699278 2.133259 1.086184 2.145969 3.369089 21 H 1.094997 2.164982 3.255727 4.468943 4.797885 22 H 1.096949 2.171012 3.246766 4.468702 4.813846 23 H 1.090187 2.151630 2.612467 4.006368 4.781606 6 7 8 9 10 6 C 0.000000 7 C 1.404034 0.000000 8 N 2.432920 1.404485 0.000000 9 H 2.595921 2.047035 1.009361 0.000000 10 H 3.283957 2.047278 1.009333 1.664427 0.000000 11 C 1.506780 2.526063 2.871029 2.495944 3.826030 12 H 2.151673 3.429166 3.945598 3.575863 4.898200 13 H 2.171280 2.869993 2.905242 2.241167 3.720488 14 H 2.165330 2.844069 2.829220 2.428109 3.819999 15 H 2.135845 3.387544 4.564824 4.673386 5.379377 16 C 3.826268 4.328197 5.731665 6.238931 6.236104 17 H 4.030161 4.833807 6.213507 6.583711 6.833023 18 H 4.471332 4.837402 6.207443 6.815267 6.685914 19 H 4.469985 4.836300 6.223685 6.736179 6.605906 20 H 3.867396 3.388649 4.563568 5.379894 4.671278 21 H 4.167878 2.843267 2.824261 3.815146 2.425847 22 H 4.196863 2.871418 2.904592 3.722136 2.240292 23 H 4.584863 3.431397 3.944224 4.898582 3.575122 11 12 13 14 15 11 C 0.000000 12 H 1.090209 0.000000 13 H 1.097013 1.759743 0.000000 14 H 1.095078 1.765252 1.763351 0.000000 15 H 2.701186 2.331547 3.455769 3.476565 0.000000 16 C 5.050902 4.989674 5.729073 5.735306 2.732278 17 H 5.004620 4.708447 5.710738 5.724951 2.379467 18 H 5.725999 5.695997 6.503244 6.264717 3.495800 19 H 5.727448 5.703678 6.258931 6.506550 3.493499 20 H 5.374111 5.848530 5.881813 5.863581 4.271636 21 H 5.248642 6.183885 5.546222 5.217218 5.861729 22 H 5.291647 6.229712 5.303524 5.549552 5.880019 23 H 5.935058 6.735146 6.230930 6.186277 5.848254 16 17 18 19 20 16 C 0.000000 17 H 1.091409 0.000000 18 H 1.093990 1.763561 0.000000 19 H 1.094058 1.763593 1.760390 0.000000 20 H 2.724925 3.781660 2.787722 2.796458 0.000000 21 H 5.729979 6.581385 5.814082 6.079923 3.476038 22 H 5.721558 6.580205 6.060643 5.804185 3.452330 23 H 4.982428 5.981696 5.041289 5.060972 2.330473 21 22 23 21 H 0.000000 22 H 1.763360 0.000000 23 H 1.765476 1.759865 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 -1.119975 2.529440 -0.016339 2 6 0 -0.378642 1.217688 -0.001014 3 6 0 1.011786 1.186552 0.002145 4 6 0 1.731755 -0.007960 0.005132 5 6 0 1.004563 -1.194458 0.002159 6 6 0 -0.389160 -1.216096 -0.000929 7 6 0 -1.087380 0.002013 0.002374 8 7 0 -2.490422 0.008729 -0.060939 9 1 0 -2.937797 -0.822542 0.296347 10 1 0 -2.930416 0.841861 0.301068 11 6 0 -1.138106 -2.523473 -0.016197 12 1 0 -0.447378 -3.366653 -0.038476 13 1 0 -1.769732 -2.646489 0.872258 14 1 0 -1.792557 -2.604580 -0.890446 15 1 0 1.535865 -2.141358 0.000359 16 6 0 3.240804 -0.006302 0.008421 17 1 0 3.636392 -1.023491 0.004949 18 1 0 3.643921 0.508444 -0.868703 19 1 0 3.640198 0.500969 0.891667 20 1 0 1.549572 2.130256 0.000104 21 1 0 -1.776006 2.612611 -0.889107 22 1 0 -1.748660 2.656993 0.873482 23 1 0 -0.424319 3.368453 -0.041433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391709 1.2578687 0.7404786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9354232886 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000010 0.000060 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) = -405.678972154 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0046 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 0.000011919 -0.000003132 0.000015090 2 6 -0.000028340 -0.000001891 -0.000006300 3 6 0.000001110 -0.000005515 -0.000013661 4 6 -0.000005883 0.000004901 0.000017711 5 6 0.000016757 0.000000359 0.000004978 6 6 -0.000001691 0.000001730 -0.000017270 7 6 0.000013079 0.000008025 0.000017192 8 7 -0.000012032 -0.000004986 -0.000006514 9 1 0.000013794 -0.000003836 -0.000008674 10 1 -0.000000924 0.000001350 0.000003737 11 6 -0.000003387 0.000001701 0.000004596 12 1 -0.000000128 -0.000004609 0.000000593 13 1 0.000004144 0.000001139 -0.000000643 14 1 0.000000154 0.000000727 0.000001952 15 1 -0.000003530 -0.000000163 0.000000639 16 6 0.000000076 -0.000001034 -0.000003001 17 1 0.000000443 -0.000000460 0.000000942 18 1 -0.000001753 0.000000844 -0.000001037 19 1 -0.000000319 0.000000694 0.000000926 20 1 -0.000000257 0.000000680 0.000002676 21 1 0.000000984 0.000004673 -0.000008007 22 1 -0.000004066 -0.000000891 -0.000005547 23 1 -0.000000149 -0.000000307 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028340 RMS 0.000007343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018471 RMS 0.000004657 Search for a local minimum. Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -8.59D-08 DEPred=-5.21D-08 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.45D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00226 0.00234 0.00566 0.00653 0.01479 Eigenvalues --- 0.01535 0.01589 0.01933 0.02084 0.02154 Eigenvalues --- 0.02173 0.02191 0.02204 0.04004 0.06753 Eigenvalues --- 0.07015 0.07073 0.07084 0.07092 0.07133 Eigenvalues --- 0.13693 0.15648 0.15912 0.15980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16008 Eigenvalues --- 0.16021 0.16043 0.16180 0.23446 0.23571 Eigenvalues --- 0.24789 0.24974 0.24985 0.25825 0.27330 Eigenvalues --- 0.31239 0.31444 0.31673 0.34018 0.34101 Eigenvalues --- 0.34331 0.34343 0.34345 0.34577 0.34635 Eigenvalues --- 0.34792 0.34924 0.35175 0.35298 0.38041 Eigenvalues --- 0.40082 0.41922 0.42995 0.44711 0.45874 Eigenvalues --- 0.46408 0.46961 0.49727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.11571655D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.20892 -0.12292 -0.14465 0.05865 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027313 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84748 -0.00000 -0.00000 -0.00000 -0.00001 2.84747 R2 2.06924 -0.00000 -0.00001 0.00001 -0.00000 2.06924 R3 2.07293 0.00000 0.00000 0.00001 0.00001 2.07294 R4 2.06016 -0.00000 -0.00000 0.00000 -0.00000 2.06015 R5 2.62819 0.00000 -0.00002 0.00002 0.00000 2.62819 R6 2.65921 -0.00001 0.00001 -0.00003 -0.00002 2.65919 R7 2.63563 0.00001 0.00001 0.00002 0.00003 2.63565 R8 2.05259 -0.00000 0.00000 -0.00001 -0.00000 2.05259 R9 2.62977 -0.00001 -0.00001 -0.00002 -0.00002 2.62975 R10 2.85170 -0.00000 0.00000 -0.00001 -0.00001 2.85169 R11 2.63408 0.00001 0.00001 0.00001 0.00002 2.63410 R12 2.05182 0.00000 -0.00000 0.00000 0.00000 2.05182 R13 2.65324 -0.00000 -0.00002 0.00001 -0.00001 2.65323 R14 2.84740 0.00000 0.00001 0.00001 0.00001 2.84741 R15 2.65409 0.00000 0.00004 -0.00000 0.00004 2.65413 R16 1.90742 -0.00002 0.00001 -0.00003 -0.00002 1.90739 R17 1.90736 -0.00000 0.00000 0.00001 0.00001 1.90737 R18 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R19 2.07305 -0.00000 0.00001 -0.00001 0.00000 2.07306 R20 2.06940 -0.00000 -0.00001 -0.00000 -0.00001 2.06939 R21 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06247 R22 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 R23 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A1 1.94871 0.00001 0.00003 0.00005 0.00008 1.94879 A2 1.95513 0.00000 -0.00002 0.00004 0.00002 1.95515 A3 1.93507 -0.00000 0.00001 -0.00002 -0.00001 1.93506 A4 1.86957 -0.00001 -0.00004 -0.00003 -0.00007 1.86951 A5 1.88126 -0.00000 0.00003 -0.00004 -0.00002 1.88124 A6 1.87014 -0.00000 -0.00000 -0.00001 -0.00001 1.87013 A7 2.10758 -0.00001 0.00001 -0.00006 -0.00005 2.10753 A8 2.09937 0.00002 -0.00000 0.00007 0.00007 2.09944 A9 2.07622 -0.00000 -0.00001 -0.00001 -0.00002 2.07620 A10 2.13561 0.00000 0.00000 0.00001 0.00002 2.13563 A11 2.06637 0.00000 0.00000 0.00001 0.00001 2.06638 A12 2.08120 -0.00000 -0.00000 -0.00002 -0.00002 2.08118 A13 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A14 2.11213 -0.00000 -0.00000 -0.00002 -0.00002 2.11211 A15 2.12174 0.00000 -0.00000 0.00002 0.00002 2.12176 A16 2.13617 -0.00000 -0.00000 -0.00002 -0.00002 2.13615 A17 2.08043 0.00001 -0.00001 0.00004 0.00003 2.08046 A18 2.06659 -0.00000 0.00001 -0.00002 -0.00001 2.06658 A19 2.07574 0.00000 0.00000 0.00002 0.00002 2.07576 A20 2.10654 -0.00001 0.00001 -0.00005 -0.00004 2.10650 A21 2.10088 0.00001 -0.00001 0.00003 0.00002 2.10090 A22 2.09328 0.00000 0.00001 0.00000 0.00001 2.09328 A23 2.09312 -0.00001 0.00002 -0.00006 -0.00004 2.09308 A24 2.09535 0.00001 -0.00002 0.00005 0.00003 2.09538 A25 2.00741 -0.00000 -0.00008 0.00001 -0.00007 2.00734 A26 2.00783 0.00000 -0.00006 0.00000 -0.00005 2.00778 A27 1.93866 -0.00000 -0.00004 -0.00002 -0.00005 1.93861 A28 1.93515 -0.00000 0.00000 -0.00001 -0.00000 1.93515 A29 1.95549 -0.00000 -0.00001 -0.00002 -0.00004 1.95546 A30 1.94917 0.00000 -0.00001 0.00002 0.00001 1.94918 A31 1.86985 0.00000 0.00001 0.00001 0.00002 1.86987 A32 1.88078 -0.00000 -0.00001 -0.00001 -0.00003 1.88075 A33 1.86938 0.00000 0.00002 0.00001 0.00003 1.86941 A34 1.94059 0.00000 -0.00000 0.00001 0.00001 1.94060 A35 1.94685 -0.00000 0.00001 -0.00003 -0.00002 1.94683 A36 1.94693 0.00000 -0.00000 0.00001 0.00000 1.94693 A37 1.87802 0.00000 0.00000 0.00000 0.00000 1.87803 A38 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A39 1.86983 0.00000 -0.00000 0.00001 0.00000 1.86983 D1 2.11538 0.00000 -0.00019 0.00000 -0.00019 2.11519 D2 -1.01965 -0.00000 -0.00019 -0.00005 -0.00023 -1.01988 D3 -2.07088 -0.00000 -0.00024 0.00003 -0.00020 -2.07108 D4 1.07727 -0.00000 -0.00024 -0.00002 -0.00025 1.07702 D5 0.01735 -0.00000 -0.00025 0.00004 -0.00021 0.01714 D6 -3.11768 -0.00000 -0.00025 -0.00001 -0.00026 -3.11794 D7 -3.13221 -0.00000 -0.00000 -0.00006 -0.00006 -3.13227 D8 0.00712 -0.00000 0.00004 -0.00006 -0.00002 0.00710 D9 0.00291 -0.00000 -0.00001 -0.00001 -0.00002 0.00289 D10 -3.14095 0.00000 0.00003 -0.00001 0.00002 -3.14092 D11 3.12712 0.00000 -0.00002 0.00005 0.00004 3.12715 D12 0.04305 0.00000 -0.00002 0.00013 0.00012 0.04317 D13 -0.00803 0.00000 -0.00001 0.00000 -0.00001 -0.00804 D14 -3.09209 0.00000 -0.00001 0.00008 0.00007 -3.09202 D15 0.00219 0.00000 0.00001 0.00002 0.00004 0.00222 D16 3.14152 -0.00000 0.00000 -0.00003 -0.00002 3.14149 D17 -3.13712 -0.00000 -0.00002 0.00002 -0.00000 -3.13712 D18 0.00221 -0.00000 -0.00004 -0.00003 -0.00006 0.00215 D19 -0.00225 -0.00000 -0.00000 -0.00003 -0.00003 -0.00228 D20 3.13737 -0.00000 -0.00004 -0.00001 -0.00005 3.13732 D21 -3.14157 0.00000 0.00001 0.00002 0.00003 -3.14154 D22 -0.00195 0.00000 -0.00003 0.00004 0.00001 -0.00194 D23 -3.13615 0.00000 0.00005 0.00013 0.00018 -3.13596 D24 -1.03972 0.00000 0.00006 0.00012 0.00018 -1.03954 D25 1.05060 0.00000 0.00005 0.00012 0.00018 1.05078 D26 0.00309 0.00000 0.00004 0.00008 0.00012 0.00321 D27 2.09952 0.00000 0.00005 0.00007 0.00012 2.09963 D28 -2.09335 -0.00000 0.00004 0.00007 0.00011 -2.09323 D29 -0.00279 0.00000 -0.00002 0.00002 0.00000 -0.00278 D30 3.13225 0.00000 0.00002 0.00002 0.00004 3.13229 D31 3.14076 0.00000 0.00002 0.00000 0.00002 3.14078 D32 -0.00739 0.00000 0.00006 -0.00000 0.00006 -0.00733 D33 0.00797 -0.00000 0.00002 -0.00001 0.00002 0.00798 D34 3.09196 -0.00000 0.00003 -0.00009 -0.00007 3.09189 D35 -3.12709 -0.00000 -0.00001 -0.00000 -0.00002 -3.12711 D36 -0.04310 -0.00000 -0.00001 -0.00009 -0.00010 -0.04320 D37 -0.01457 -0.00000 -0.00084 0.00001 -0.00083 -0.01540 D38 2.07359 -0.00000 -0.00083 0.00000 -0.00083 2.07276 D39 -2.11236 -0.00000 -0.00082 0.00002 -0.00080 -2.11316 D40 3.12037 -0.00000 -0.00080 0.00000 -0.00080 3.11958 D41 -1.07466 -0.00000 -0.00079 -0.00000 -0.00079 -1.07545 D42 1.02258 -0.00000 -0.00078 0.00001 -0.00077 1.02181 D43 -2.74563 0.00000 0.00021 -0.00002 0.00019 -2.74544 D44 -0.45929 -0.00000 0.00002 -0.00003 -0.00001 -0.45930 D45 0.45356 0.00000 0.00021 0.00006 0.00027 0.45384 D46 2.73990 -0.00000 0.00002 0.00005 0.00007 2.73997 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.055843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,21) 1.095 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3908 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4072 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3947 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0862 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,16) 1.5091 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,11) 1.5068 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4045 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0094 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0093 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R19 R(11,13) 1.097 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0951 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0914 -DE/DX = 0.0 ! ! R22 R(16,18) 1.094 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.6531 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0208 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.8712 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.1187 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.7882 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.1512 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7553 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2848 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9588 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3616 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.3942 -DE/DX = 0.0 ! ! A12 A(4,3,20) 119.244 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.4172 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0159 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.5668 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.3933 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.1998 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.4068 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9314 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.6959 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.3717 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.9359 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.927 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0548 -DE/DX = 0.0 ! ! A25 A(7,8,9) 115.0162 -DE/DX = 0.0 ! ! A26 A(7,8,10) 115.0404 -DE/DX = 0.0 ! ! A27 A(9,8,10) 111.0769 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8762 -DE/DX = 0.0 ! ! A29 A(6,11,13) 112.0414 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.679 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.1344 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.7609 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.1075 -DE/DX = 0.0 ! ! A34 A(4,16,17) 111.1877 -DE/DX = 0.0 ! ! A35 A(4,16,18) 111.5462 -DE/DX = 0.0 ! ! A36 A(4,16,19) 111.5508 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.6027 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.6006 -DE/DX = 0.0 ! ! A39 A(18,16,19) 107.1333 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 121.2024 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) -58.4217 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -118.6527 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 61.7232 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 0.994 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -178.6301 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4622 -DE/DX = 0.0 ! ! D8 D(1,2,3,20) 0.408 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1668 -DE/DX = 0.0 ! ! D10 D(7,2,3,20) -179.963 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.1707 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.4668 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.4601 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.1639 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1253 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) 179.9956 -DE/DX = 0.0 ! ! D17 D(20,3,4,5) -179.7438 -DE/DX = 0.0 ! ! D18 D(20,3,4,16) 0.1266 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1291 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) 179.7578 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -179.9987 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) -0.1118 -DE/DX = 0.0 ! ! D23 D(3,4,16,17) -179.688 -DE/DX = 0.0 ! ! D24 D(3,4,16,18) -59.5716 -DE/DX = 0.0 ! ! D25 D(3,4,16,19) 60.1952 -DE/DX = 0.0 ! ! D26 D(5,4,16,17) 0.177 -DE/DX = 0.0 ! ! D27 D(5,4,16,18) 120.2934 -DE/DX = 0.0 ! ! D28 D(5,4,16,19) -119.9399 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1598 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.4646 -DE/DX = 0.0 ! ! D31 D(15,5,6,7) 179.9525 -DE/DX = 0.0 ! ! D32 D(15,5,6,11) -0.4232 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.4564 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.156 -DE/DX = 0.0 ! ! D35 D(11,6,7,2) -179.1692 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) -2.4696 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.8347 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 118.8078 -DE/DX = 0.0 ! ! D39 D(5,6,11,14) -121.0293 -DE/DX = 0.0 ! ! D40 D(7,6,11,12) 178.7842 -DE/DX = 0.0 ! ! D41 D(7,6,11,13) -61.5733 -DE/DX = 0.0 ! ! D42 D(7,6,11,14) 58.5897 -DE/DX = 0.0 ! ! D43 D(2,7,8,9) -157.3128 -DE/DX = 0.0 ! ! D44 D(2,7,8,10) -26.3154 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 25.9872 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 156.9847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047803 -0.020880 0.012688 2 6 0 0.017105 -0.008820 1.518060 3 6 0 1.241194 -0.041930 2.177437 4 6 0 1.339959 -0.043095 3.568648 5 6 0 0.153533 -0.012169 4.295305 6 6 0 -1.097454 0.021753 3.681446 7 6 0 -1.165953 0.028340 2.279100 8 7 0 -2.414115 0.001956 1.635692 9 1 0 -3.179570 0.381203 2.173336 10 1 0 -2.417045 0.365067 0.693941 11 6 0 -2.358501 0.042463 4.505896 12 1 0 -2.126970 0.012452 5.570813 13 1 0 -2.950934 0.948719 4.329370 14 1 0 -3.003564 -0.813156 4.280050 15 1 0 0.196597 -0.016220 5.380217 16 6 0 2.684573 -0.079608 4.252697 17 1 0 2.574820 -0.080881 5.338573 18 1 0 3.251741 -0.973377 3.976450 19 1 0 3.296300 0.786437 3.983033 20 1 0 2.148560 -0.069861 1.581029 21 1 0 -0.619630 -0.877016 -0.360225 22 1 0 -0.523793 0.883554 -0.385723 23 1 0 0.951928 -0.074716 -0.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506819 0.000000 3 C 2.519543 1.390780 0.000000 4 C 3.817228 2.440497 1.394713 0.000000 5 C 4.287356 2.780596 2.381021 1.391616 0.000000 6 C 3.816199 2.433807 2.781254 2.440883 1.393894 7 C 2.527707 1.407191 2.410318 2.819155 2.409931 8 N 2.869512 2.434088 3.695497 4.222727 3.696831 9 H 3.825969 3.286371 4.440970 4.749007 3.970777 10 H 2.495269 2.596931 3.968516 4.748223 4.440721 11 C 5.052946 3.817499 4.287966 3.816328 2.521438 12 H 5.934374 4.585009 4.781473 4.003916 2.613086 13 H 5.291695 4.198761 4.815199 4.469245 3.249951 14 H 5.251152 4.171328 4.799348 4.468252 3.257157 15 H 5.373092 3.866332 3.368924 2.142378 1.085774 16 C 5.044502 3.820816 2.528135 1.509054 2.532297 17 H 5.936902 4.598197 3.431159 2.158459 2.637378 18 H 5.244583 4.175754 2.854180 2.164864 3.259522 19 H 5.253420 4.178713 2.858291 2.164973 3.257648 20 H 2.699278 2.133259 1.086184 2.145969 3.369089 21 H 1.094997 2.164982 3.255727 4.468943 4.797885 22 H 1.096949 2.171012 3.246766 4.468702 4.813846 23 H 1.090187 2.151630 2.612467 4.006368 4.781606 6 7 8 9 10 6 C 0.000000 7 C 1.404034 0.000000 8 N 2.432920 1.404485 0.000000 9 H 2.595921 2.047035 1.009361 0.000000 10 H 3.283957 2.047278 1.009333 1.664427 0.000000 11 C 1.506780 2.526063 2.871029 2.495944 3.826030 12 H 2.151673 3.429166 3.945598 3.575863 4.898200 13 H 2.171280 2.869993 2.905242 2.241167 3.720488 14 H 2.165330 2.844069 2.829220 2.428109 3.819999 15 H 2.135845 3.387544 4.564824 4.673386 5.379377 16 C 3.826268 4.328197 5.731665 6.238931 6.236104 17 H 4.030161 4.833807 6.213507 6.583711 6.833023 18 H 4.471332 4.837402 6.207443 6.815267 6.685914 19 H 4.469985 4.836300 6.223685 6.736179 6.605906 20 H 3.867396 3.388649 4.563568 5.379894 4.671278 21 H 4.167878 2.843267 2.824261 3.815146 2.425847 22 H 4.196863 2.871418 2.904592 3.722136 2.240292 23 H 4.584863 3.431397 3.944224 4.898582 3.575122 11 12 13 14 15 11 C 0.000000 12 H 1.090209 0.000000 13 H 1.097013 1.759743 0.000000 14 H 1.095078 1.765252 1.763351 0.000000 15 H 2.701186 2.331547 3.455769 3.476565 0.000000 16 C 5.050902 4.989674 5.729073 5.735306 2.732278 17 H 5.004620 4.708447 5.710738 5.724951 2.379467 18 H 5.725999 5.695997 6.503244 6.264717 3.495800 19 H 5.727448 5.703678 6.258931 6.506550 3.493499 20 H 5.374111 5.848530 5.881813 5.863581 4.271636 21 H 5.248642 6.183885 5.546222 5.217218 5.861729 22 H 5.291647 6.229712 5.303524 5.549552 5.880019 23 H 5.935058 6.735146 6.230930 6.186277 5.848254 16 17 18 19 20 16 C 0.000000 17 H 1.091409 0.000000 18 H 1.093990 1.763561 0.000000 19 H 1.094058 1.763593 1.760390 0.000000 20 H 2.724925 3.781660 2.787722 2.796458 0.000000 21 H 5.729979 6.581385 5.814082 6.079923 3.476038 22 H 5.721558 6.580205 6.060643 5.804185 3.452330 23 H 4.982428 5.981696 5.041289 5.060972 2.330473 21 22 23 21 H 0.000000 22 H 1.763360 0.000000 23 H 1.765476 1.759865 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 -1.119975 2.529440 -0.016339 2 6 0 -0.378642 1.217688 -0.001014 3 6 0 1.011786 1.186552 0.002145 4 6 0 1.731755 -0.007960 0.005132 5 6 0 1.004563 -1.194458 0.002159 6 6 0 -0.389160 -1.216096 -0.000929 7 6 0 -1.087380 0.002013 0.002374 8 7 0 -2.490422 0.008729 -0.060939 9 1 0 -2.937797 -0.822542 0.296347 10 1 0 -2.930416 0.841861 0.301068 11 6 0 -1.138106 -2.523473 -0.016197 12 1 0 -0.447378 -3.366653 -0.038476 13 1 0 -1.769732 -2.646489 0.872258 14 1 0 -1.792557 -2.604580 -0.890446 15 1 0 1.535865 -2.141358 0.000359 16 6 0 3.240804 -0.006302 0.008421 17 1 0 3.636392 -1.023491 0.004949 18 1 0 3.643921 0.508444 -0.868703 19 1 0 3.640198 0.500969 0.891667 20 1 0 1.549572 2.130256 0.000104 21 1 0 -1.776006 2.612611 -0.889107 22 1 0 -1.748660 2.656993 0.873482 23 1 0 -0.424319 3.368453 -0.041433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391709 1.2578687 0.7404786 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31809 -10.20100 -10.17021 -10.16918 -10.16777 Alpha occ. eigenvalues -- -10.16746 -10.16342 -10.15839 -10.15738 -10.15722 Alpha occ. eigenvalues -- -0.92094 -0.84168 -0.78188 -0.76453 -0.70167 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58339 -0.56790 -0.51920 Alpha occ. eigenvalues -- -0.51129 -0.44817 -0.43998 -0.43219 -0.41660 Alpha occ. eigenvalues -- -0.41643 -0.40964 -0.40280 -0.40251 -0.38775 Alpha occ. eigenvalues -- -0.36636 -0.35306 -0.33940 -0.33143 -0.30269 Alpha occ. eigenvalues -- -0.23617 -0.19964 Alpha virt. eigenvalues -- -0.00653 -0.00302 0.00911 0.01348 0.01394 Alpha virt. eigenvalues -- 0.03236 0.03454 0.04244 0.04916 0.05539 Alpha virt. eigenvalues -- 0.06077 0.06315 0.06583 0.07875 0.07956 Alpha virt. eigenvalues -- 0.09373 0.09494 0.10191 0.10487 0.11543 Alpha virt. eigenvalues -- 0.11991 0.12928 0.13599 0.14179 0.14754 Alpha virt. eigenvalues -- 0.15488 0.15807 0.16300 0.16846 0.17118 Alpha virt. eigenvalues -- 0.17914 0.18241 0.18663 0.19361 0.19719 Alpha virt. eigenvalues -- 0.20162 0.20867 0.21658 0.22091 0.22327 Alpha virt. eigenvalues -- 0.22782 0.23309 0.23472 0.23774 0.24360 Alpha virt. eigenvalues -- 0.24569 0.25287 0.25382 0.26071 0.26785 Alpha virt. eigenvalues -- 0.28119 0.28255 0.29139 0.29581 0.30229 Alpha virt. eigenvalues -- 0.30588 0.31958 0.33195 0.33586 0.34056 Alpha virt. eigenvalues -- 0.37228 0.38426 0.39681 0.40480 0.40882 Alpha virt. eigenvalues -- 0.42339 0.45018 0.45918 0.47937 0.49493 Alpha virt. eigenvalues -- 0.50658 0.50984 0.52616 0.53171 0.53803 Alpha virt. eigenvalues -- 0.55084 0.55415 0.56201 0.56886 0.57618 Alpha virt. eigenvalues -- 0.57899 0.58209 0.59035 0.59837 0.60697 Alpha virt. eigenvalues -- 0.61886 0.62304 0.63524 0.64232 0.64362 Alpha virt. eigenvalues -- 0.64654 0.65895 0.66752 0.67222 0.67819 Alpha virt. eigenvalues -- 0.68147 0.69589 0.70503 0.72497 0.73193 Alpha virt. eigenvalues -- 0.73969 0.74434 0.74815 0.75046 0.75917 Alpha virt. eigenvalues -- 0.79791 0.80223 0.82229 0.82676 0.83680 Alpha virt. eigenvalues -- 0.84946 0.85945 0.86125 0.87226 0.87718 Alpha virt. eigenvalues -- 0.89683 0.90219 0.91194 0.95292 0.95460 Alpha virt. eigenvalues -- 0.96235 0.98515 0.99946 1.00602 1.02661 Alpha virt. eigenvalues -- 1.03712 1.04330 1.09223 1.10283 1.10896 Alpha virt. eigenvalues -- 1.12826 1.13995 1.15932 1.16416 1.16956 Alpha virt. eigenvalues -- 1.21617 1.22059 1.22565 1.23431 1.24185 Alpha virt. eigenvalues -- 1.27230 1.29150 1.31359 1.32631 1.33711 Alpha virt. eigenvalues -- 1.34288 1.34995 1.35624 1.37400 1.40265 Alpha virt. eigenvalues -- 1.41600 1.42199 1.42686 1.44936 1.45951 Alpha virt. eigenvalues -- 1.47805 1.47927 1.49669 1.54767 1.58341 Alpha virt. eigenvalues -- 1.60576 1.62623 1.64884 1.66922 1.71988 Alpha virt. eigenvalues -- 1.72909 1.75442 1.76963 1.77970 1.80751 Alpha virt. eigenvalues -- 1.82017 1.85446 1.86498 1.87077 1.89361 Alpha virt. eigenvalues -- 1.91517 1.93906 1.96590 1.98322 2.00769 Alpha virt. eigenvalues -- 2.01062 2.02812 2.06816 2.09545 2.18069 Alpha virt. eigenvalues -- 2.18859 2.20362 2.20843 2.25081 2.26333 Alpha virt. eigenvalues -- 2.30887 2.32302 2.33077 2.33785 2.35353 Alpha virt. eigenvalues -- 2.36475 2.36923 2.37280 2.39375 2.40519 Alpha virt. eigenvalues -- 2.43873 2.45384 2.47666 2.57940 2.61379 Alpha virt. eigenvalues -- 2.62079 2.62212 2.64716 2.65387 2.66016 Alpha virt. eigenvalues -- 2.70522 2.70749 2.75229 2.76410 2.77282 Alpha virt. eigenvalues -- 2.78727 2.81546 2.85594 2.88643 2.89988 Alpha virt. eigenvalues -- 2.92342 2.93750 2.94818 2.95694 2.97990 Alpha virt. eigenvalues -- 3.03874 3.09619 3.10969 3.14684 3.17148 Alpha virt. eigenvalues -- 3.17860 3.19105 3.21034 3.22922 3.23884 Alpha virt. eigenvalues -- 3.24819 3.27159 3.28814 3.30720 3.32046 Alpha virt. eigenvalues -- 3.33712 3.36821 3.38630 3.40923 3.41848 Alpha virt. eigenvalues -- 3.42811 3.45093 3.49031 3.49917 3.51174 Alpha virt. eigenvalues -- 3.51343 3.51625 3.53422 3.53866 3.57118 Alpha virt. eigenvalues -- 3.60726 3.62885 3.65297 3.67397 3.67571 Alpha virt. eigenvalues -- 3.68198 3.69568 3.73162 3.74786 3.76349 Alpha virt. eigenvalues -- 3.77691 3.80548 3.82847 3.85036 3.88418 Alpha virt. eigenvalues -- 3.90682 3.95544 3.97697 3.99269 4.01467 Alpha virt. eigenvalues -- 4.05974 4.11628 4.12909 4.17901 4.18770 Alpha virt. eigenvalues -- 4.21331 4.21702 4.22793 4.22930 4.23222 Alpha virt. eigenvalues -- 4.35880 4.36997 4.39677 4.45578 4.64492 Alpha virt. eigenvalues -- 4.71506 4.87418 4.89567 4.92563 5.02472 Alpha virt. eigenvalues -- 5.06958 5.11692 5.13391 5.33006 5.39864 Alpha virt. eigenvalues -- 5.40590 23.66195 23.93977 23.95837 24.02377 Alpha virt. eigenvalues -- 24.16068 24.17891 24.20143 24.22104 24.32571 Alpha virt. eigenvalues -- 35.74903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590786 -0.008417 0.110830 -0.051115 0.060745 -0.112228 2 C -0.008417 9.416850 -2.784140 0.884843 -1.649475 2.024800 3 C 0.110830 -2.784140 11.500222 -0.977294 0.318995 -1.433075 4 C -0.051115 0.884843 -0.977294 6.149045 -1.013912 0.961580 5 C 0.060745 -1.649475 0.318995 -1.013912 12.377067 -2.995407 6 C -0.112228 2.024800 -1.433075 0.961580 -2.995407 9.303641 7 C -0.353233 -2.776591 -0.210778 -0.233572 -0.411743 -2.769871 8 N 0.005817 -0.079324 0.118863 -0.045528 0.112569 -0.078846 9 H 0.016045 0.038477 -0.032118 0.006601 -0.008681 0.001043 10 H -0.032019 0.000082 -0.009866 0.006643 -0.033685 0.036156 11 C -0.034567 -0.099342 0.062927 -0.049447 0.127823 -0.001341 12 H 0.000070 -0.002471 0.006705 0.018532 -0.055357 -0.097587 13 H 0.001549 0.036368 -0.017072 0.005532 -0.047307 0.006065 14 H -0.001463 -0.020042 0.014686 -0.002958 0.066750 0.006148 15 H -0.002154 -0.022432 0.060607 -0.009515 0.286400 -0.046374 16 C -0.025872 -0.077132 -0.095399 -0.159774 -0.064933 0.000199 17 H -0.000058 0.002493 0.034170 -0.088050 -0.062035 0.025692 18 H 0.000014 0.030764 -0.088925 0.001580 -0.003865 0.021795 19 H -0.000590 -0.022308 -0.034890 -0.012821 0.044421 -0.018769 20 H 0.003314 -0.092132 0.264248 0.034735 0.099677 -0.025959 21 H 0.430220 0.001489 0.062902 -0.004053 0.014837 -0.020317 22 H 0.397453 0.005870 -0.047027 0.001006 -0.018429 0.036355 23 H 0.427787 -0.107311 -0.050485 0.036287 0.011900 -0.003555 7 8 9 10 11 12 1 C -0.353233 0.005817 0.016045 -0.032019 -0.034567 0.000070 2 C -2.776591 -0.079324 0.038477 0.000082 -0.099342 -0.002471 3 C -0.210778 0.118863 -0.032118 -0.009866 0.062927 0.006705 4 C -0.233572 -0.045528 0.006601 0.006643 -0.049447 0.018532 5 C -0.411743 0.112569 -0.008681 -0.033685 0.127823 -0.055357 6 C -2.769871 -0.078846 0.001043 0.036156 -0.001341 -0.097587 7 C 14.016441 -0.044629 -0.005530 0.000712 -0.402672 0.071407 8 N -0.044629 6.794271 0.355986 0.355618 0.003850 -0.000992 9 H -0.005530 0.355986 0.471354 -0.033793 -0.032012 -0.000055 10 H 0.000712 0.355618 -0.033793 0.471623 0.016264 -0.000018 11 C -0.402672 0.003850 -0.032012 0.016264 5.598418 0.428976 12 H 0.071407 -0.000992 -0.000055 -0.000018 0.428976 0.551106 13 H -0.035590 -0.005757 0.008305 0.000293 0.396972 -0.024033 14 H -0.137594 0.013616 -0.005381 -0.000002 0.430966 -0.021026 15 H 0.043759 -0.001008 -0.000061 0.000038 0.003372 0.005945 16 C 0.252343 0.002789 0.000199 0.000270 -0.028067 -0.000213 17 H 0.000686 -0.000015 0.000000 -0.000000 -0.000128 -0.000004 18 H -0.003439 0.000049 0.000001 0.000001 0.000153 -0.000001 19 H 0.007216 -0.000090 -0.000001 -0.000001 -0.000017 0.000003 20 H 0.037203 -0.001008 0.000038 -0.000057 -0.001846 -0.000000 21 H -0.127173 0.013287 0.000003 -0.005344 -0.001449 0.000002 22 H -0.029965 -0.006021 0.000300 0.008151 0.001542 -0.000002 23 H 0.056262 -0.000869 -0.000019 -0.000041 0.000105 -0.000000 13 14 15 16 17 18 1 C 0.001549 -0.001463 -0.002154 -0.025872 -0.000058 0.000014 2 C 0.036368 -0.020042 -0.022432 -0.077132 0.002493 0.030764 3 C -0.017072 0.014686 0.060607 -0.095399 0.034170 -0.088925 4 C 0.005532 -0.002958 -0.009515 -0.159774 -0.088050 0.001580 5 C -0.047307 0.066750 0.286400 -0.064933 -0.062035 -0.003865 6 C 0.006065 0.006148 -0.046374 0.000199 0.025692 0.021795 7 C -0.035590 -0.137594 0.043759 0.252343 0.000686 -0.003439 8 N -0.005757 0.013616 -0.001008 0.002789 -0.000015 0.000049 9 H 0.008305 -0.005381 -0.000061 0.000199 0.000000 0.000001 10 H 0.000293 -0.000002 0.000038 0.000270 -0.000000 0.000001 11 C 0.396972 0.430966 0.003372 -0.028067 -0.000128 0.000153 12 H -0.024033 -0.021026 0.005945 -0.000213 -0.000004 -0.000001 13 H 0.599942 -0.047405 0.000350 0.000028 0.000001 0.000001 14 H -0.047405 0.557109 0.000121 -0.000357 0.000001 -0.000002 15 H 0.000350 0.000121 0.605333 0.001219 0.005877 0.000160 16 C 0.000028 -0.000357 0.001219 5.461716 0.454711 0.398830 17 H 0.000001 0.000001 0.005877 0.454711 0.568219 -0.026066 18 H 0.000001 -0.000002 0.000160 0.398830 -0.026066 0.579907 19 H -0.000003 0.000000 0.000005 0.396001 -0.026125 -0.042368 20 H -0.000002 -0.000004 -0.000589 -0.001406 -0.000119 0.001734 21 H 0.000001 -0.000015 -0.000004 -0.000200 -0.000001 -0.000006 22 H -0.000000 0.000001 -0.000002 0.000031 -0.000001 0.000005 23 H -0.000002 0.000002 -0.000001 -0.000482 0.000003 -0.000020 19 20 21 22 23 1 C -0.000590 0.003314 0.430220 0.397453 0.427787 2 C -0.022308 -0.092132 0.001489 0.005870 -0.107311 3 C -0.034890 0.264248 0.062902 -0.047027 -0.050485 4 C -0.012821 0.034735 -0.004053 0.001006 0.036287 5 C 0.044421 0.099677 0.014837 -0.018429 0.011900 6 C -0.018769 -0.025959 -0.020317 0.036355 -0.003555 7 C 0.007216 0.037203 -0.127173 -0.029965 0.056262 8 N -0.000090 -0.001008 0.013287 -0.006021 -0.000869 9 H -0.000001 0.000038 0.000003 0.000300 -0.000019 10 H -0.000001 -0.000057 -0.005344 0.008151 -0.000041 11 C -0.000017 -0.001846 -0.001449 0.001542 0.000105 12 H 0.000003 -0.000000 0.000002 -0.000002 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000000 -0.000002 14 H 0.000000 -0.000004 -0.000015 0.000001 0.000002 15 H 0.000005 -0.000589 -0.000004 -0.000002 -0.000001 16 C 0.396001 -0.001406 -0.000200 0.000031 -0.000482 17 H -0.026125 -0.000119 -0.000001 -0.000001 0.000003 18 H -0.042368 0.001734 -0.000006 0.000005 -0.000020 19 H 0.579703 0.001243 0.000003 -0.000007 -0.000001 20 H 0.001243 0.604434 0.000147 0.000368 0.005710 21 H 0.000003 0.000147 0.556609 -0.047186 -0.020956 22 H -0.000007 0.000368 -0.047186 0.599309 -0.023926 23 H -0.000001 0.005710 -0.020956 -0.023926 0.549940 Mulliken charges: 1 1 C -0.422914 2 C 1.299082 3 C -0.774089 4 C 0.541656 5 C -1.156355 6 C 1.179856 7 C -0.943648 8 N -0.512628 9 H 0.219299 10 H 0.218975 11 C -0.420479 12 H 0.119014 13 H 0.121762 14 H 0.146850 15 H 0.068955 16 C -0.514501 17 H 0.110749 18 H 0.129699 19 H 0.129397 20 H 0.070270 21 H 0.147204 22 H 0.122173 23 H 0.119674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033863 2 C 1.299082 3 C -0.703819 4 C 0.541656 5 C -1.087400 6 C 1.179856 7 C -0.943648 8 N -0.074354 11 C -0.032854 16 C -0.144656 Electronic spatial extent (au): = 1612.2420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0881 Y= 0.0470 Z= 0.8849 Tot= 1.4033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4570 YY= -57.1262 ZZ= -65.8573 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3565 YY= 2.6873 ZZ= -6.0438 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9390 YYY= -0.3179 ZZZ= 0.4604 XYY= -3.8416 XXY= 0.1423 XXZ= 10.2791 XZZ= -2.0651 YZZ= 0.6317 YYZ= -0.0324 XYZ= -0.0638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1177.7931 YYYY= -918.2368 ZZZZ= -98.4038 XXXY= -0.1196 XXXZ= -33.6368 YYYX= -2.1679 YYYZ= -0.0028 ZZZX= -2.4381 ZZZY= 0.0418 XXYY= -340.3991 XXZZ= -225.7583 YYZZ= -176.5005 XXYZ= 0.1417 YYXZ= -1.7222 ZZXY= 2.1671 N-N= 5.149354232886D+02 E-N=-1.971196488296D+03 KE= 4.038235612869D+02 B after Tr= -0.013093 0.013151 0.002402 Rot= 0.999953 -0.000916 -0.000890 -0.009659 Ang= -1.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 C,6,B10,7,A9,2,D8,0 H,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,11,B13,6,A12,7,D11,0 H,5,B14,6,A13,7,D12,0 C,4,B15,3,A14,2,D13,0 H,16,B16,4,A15,3,D14,0 H,16,B17,4,A16,3,D15,0 H,16,B18,4,A17,3,D16,0 H,3,B19,4,A18,5,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.50681939 B2=1.39077981 B3=1.39471295 B4=1.39161551 B5=1.39389439 B6=1.40719128 B7=1.40448515 B8=1.00936129 B9=1.00933342 B10=1.50678011 B11=1.09020897 B12=1.09701335 B13=1.09507807 B14=1.0857739 B15=1.50905361 B16=1.09140886 B17=1.09398971 B18=1.09405772 B19=1.08618398 B20=1.09499675 B21=1.09694887 B22=1.09018739 A1=120.75532801 A2=122.36164384 A3=117.41718491 A4=122.393338 A5=118.95883209 A6=119.92703662 A7=115.0162306 A8=115.04039923 A9=120.371662 A10=110.87615008 A11=112.04143477 A12=111.67899226 A13=118.40676773 A14=121.01589364 A15=111.18769147 A16=111.54618114 A17=111.55075929 A18=119.24400749 A19=111.6530812 A20=112.02081958 A21=110.87122337 D1=-179.46216436 D2=0.12529061 D3=-0.12909833 D4=0.16683728 D5=-177.16394737 D6=-157.31282352 D7=-26.3154189 D8=-179.16922817 D9=178.78419616 D10=-61.57328895 D11=58.58967871 D12=179.9524583 D13=179.99563465 D14=-179.68796415 D15=-59.57156885 D16=60.19518022 D17=-179.74376863 D18=121.20243469 D19=-118.65271888 D20=0.99402847 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H13N1\ESSELMAN\24-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H13N mesitylamine C1\\0,1\ C,-0.0478031815,-0.0208797659,0.0126879389\C,0.0171046432,-0.008820414 4,1.5180603917\C,1.2411940712,-0.0419299163,2.1774368579\C,1.339958789 7,-0.0430950754,3.5686479784\C,0.1535327881,-0.0121691414,4.2953051492 \C,-1.0974541537,0.0217527752,3.6814464113\C,-1.1659531203,0.028339980 7,2.2790996444\N,-2.4141154027,0.0019560434,1.6356920406\H,-3.17957020 55,0.381202669,2.1733361209\H,-2.4170453138,0.3650669277,0.6939405565\ C,-2.3585013238,0.0424627712,4.5058961794\H,-2.1269695828,0.0124517227 ,5.5708130732\H,-2.9509341558,0.9487188206,4.3293697039\H,-3.003563935 7,-0.8131560581,4.2800497245\H,0.1965968301,-0.0162201435,5.3802171416 \C,2.6845727778,-0.0796084433,4.2526967985\H,2.5748203285,-0.080880827 7,5.3385725223\H,3.2517410862,-0.9733765316,3.9764501649\H,3.296299572 8,0.7864366963,3.9830332257\H,2.1485599531,-0.0698609819,1.5810287332\ H,-0.619629758,-0.8770155797,-0.3602245411\H,-0.5237925604,0.883553541 9,-0.3857230702\H,0.9519283773,-0.0747156613,-0.418759692\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-405.6789722\RMSD=9.140e-09\RMSF=7.343e-06\ Dipole=-0.362654,0.3590571,-0.2106381\Quadrupole=2.2975668,-4.3617018, 2.064135,-2.3249028,0.1421038,-1.1096844\PG=C01 [X(C9H13N1)]\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 2 hours 39 minutes 9.2 seconds. Elapsed time: 0 days 0 hours 10 minutes 3.7 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:29:40 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.chk" ---------------------- C9H13N mesitylamine C1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0478031815,-0.0208797659,0.0126879389 C,0,0.0171046432,-0.0088204144,1.5180603917 C,0,1.2411940712,-0.0419299163,2.1774368579 C,0,1.3399587897,-0.0430950754,3.5686479784 C,0,0.1535327881,-0.0121691414,4.2953051492 C,0,-1.0974541537,0.0217527752,3.6814464113 C,0,-1.1659531203,0.0283399807,2.2790996444 N,0,-2.4141154027,0.0019560434,1.6356920406 H,0,-3.1795702055,0.381202669,2.1733361209 H,0,-2.4170453138,0.3650669277,0.6939405565 C,0,-2.3585013238,0.0424627712,4.5058961794 H,0,-2.1269695828,0.0124517227,5.5708130732 H,0,-2.9509341558,0.9487188206,4.3293697039 H,0,-3.0035639357,-0.8131560581,4.2800497245 H,0,0.1965968301,-0.0162201435,5.3802171416 C,0,2.6845727778,-0.0796084433,4.2526967985 H,0,2.5748203285,-0.0808808277,5.3385725223 H,0,3.2517410862,-0.9733765316,3.9764501649 H,0,3.2962995728,0.7864366963,3.9830332257 H,0,2.1485599531,-0.0698609819,1.5810287332 H,0,-0.619629758,-0.8770155797,-0.3602245411 H,0,-0.5237925604,0.8835535419,-0.3857230702 H,0,0.9519283773,-0.0747156613,-0.418759692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3908 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3947 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3916 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.5091 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3939 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.404 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.5068 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4045 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0094 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0093 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.097 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0914 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.094 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.6531 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.0208 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.8712 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.1187 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.7882 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.1512 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7553 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2848 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.9588 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.3616 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 118.3942 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 119.244 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.4172 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 121.0159 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 121.5668 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.3933 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.1998 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 118.4068 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9314 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.6959 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.3717 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.9359 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.927 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0548 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 115.0162 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 115.0404 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 111.0769 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 110.8762 calculate D2E/DX2 analytically ! ! A29 A(6,11,13) 112.0414 calculate D2E/DX2 analytically ! ! A30 A(6,11,14) 111.679 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 107.1344 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 107.7609 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 107.1075 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 111.1877 calculate D2E/DX2 analytically ! ! A35 A(4,16,18) 111.5462 calculate D2E/DX2 analytically ! ! A36 A(4,16,19) 111.5508 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 107.6027 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 107.6006 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 107.1333 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 121.2024 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,7) -58.4217 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -118.6527 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) 61.7232 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 0.994 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) -178.6301 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.4622 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,20) 0.408 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1668 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,20) -179.963 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.1707 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.4668 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.4601 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -177.1639 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1253 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) 179.9956 calculate D2E/DX2 analytically ! ! D17 D(20,3,4,5) -179.7438 calculate D2E/DX2 analytically ! ! D18 D(20,3,4,16) 0.1266 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1291 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,15) 179.7578 calculate D2E/DX2 analytically ! ! D21 D(16,4,5,6) -179.9987 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,15) -0.1118 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,17) -179.688 calculate D2E/DX2 analytically ! ! D24 D(3,4,16,18) -59.5716 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,19) 60.1952 calculate D2E/DX2 analytically ! ! D26 D(5,4,16,17) 0.177 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,18) 120.2934 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,19) -119.9399 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.1598 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.4646 calculate D2E/DX2 analytically ! ! D31 D(15,5,6,7) 179.9525 calculate D2E/DX2 analytically ! ! D32 D(15,5,6,11) -0.4232 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.4564 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 177.156 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,2) -179.1692 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,8) -2.4696 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -0.8347 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,13) 118.8078 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,14) -121.0293 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,12) 178.7842 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,13) -61.5733 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,14) 58.5897 calculate D2E/DX2 analytically ! ! D43 D(2,7,8,9) -157.3128 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,10) -26.3154 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 25.9872 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,10) 156.9847 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 -0.047803 -0.020880 0.012688 2 6 0 0.017105 -0.008820 1.518060 3 6 0 1.241194 -0.041930 2.177437 4 6 0 1.339959 -0.043095 3.568648 5 6 0 0.153533 -0.012169 4.295305 6 6 0 -1.097454 0.021753 3.681446 7 6 0 -1.165953 0.028340 2.279100 8 7 0 -2.414115 0.001956 1.635692 9 1 0 -3.179570 0.381203 2.173336 10 1 0 -2.417045 0.365067 0.693941 11 6 0 -2.358501 0.042463 4.505896 12 1 0 -2.126970 0.012452 5.570813 13 1 0 -2.950934 0.948719 4.329370 14 1 0 -3.003564 -0.813156 4.280050 15 1 0 0.196597 -0.016220 5.380217 16 6 0 2.684573 -0.079608 4.252697 17 1 0 2.574820 -0.080881 5.338573 18 1 0 3.251741 -0.973377 3.976450 19 1 0 3.296300 0.786437 3.983033 20 1 0 2.148560 -0.069861 1.581029 21 1 0 -0.619630 -0.877016 -0.360225 22 1 0 -0.523793 0.883554 -0.385723 23 1 0 0.951928 -0.074716 -0.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506819 0.000000 3 C 2.519543 1.390780 0.000000 4 C 3.817228 2.440497 1.394713 0.000000 5 C 4.287356 2.780596 2.381021 1.391616 0.000000 6 C 3.816199 2.433807 2.781254 2.440883 1.393894 7 C 2.527707 1.407191 2.410318 2.819155 2.409931 8 N 2.869512 2.434088 3.695497 4.222727 3.696831 9 H 3.825969 3.286371 4.440970 4.749007 3.970777 10 H 2.495269 2.596931 3.968516 4.748223 4.440721 11 C 5.052946 3.817499 4.287966 3.816328 2.521438 12 H 5.934374 4.585009 4.781473 4.003916 2.613086 13 H 5.291695 4.198761 4.815199 4.469245 3.249951 14 H 5.251152 4.171328 4.799348 4.468252 3.257157 15 H 5.373092 3.866332 3.368924 2.142378 1.085774 16 C 5.044502 3.820816 2.528135 1.509054 2.532297 17 H 5.936902 4.598197 3.431159 2.158459 2.637378 18 H 5.244583 4.175754 2.854180 2.164864 3.259522 19 H 5.253420 4.178713 2.858291 2.164973 3.257648 20 H 2.699278 2.133259 1.086184 2.145969 3.369089 21 H 1.094997 2.164982 3.255727 4.468943 4.797885 22 H 1.096949 2.171012 3.246766 4.468702 4.813846 23 H 1.090187 2.151630 2.612467 4.006368 4.781606 6 7 8 9 10 6 C 0.000000 7 C 1.404034 0.000000 8 N 2.432920 1.404485 0.000000 9 H 2.595921 2.047035 1.009361 0.000000 10 H 3.283957 2.047278 1.009333 1.664427 0.000000 11 C 1.506780 2.526063 2.871029 2.495944 3.826030 12 H 2.151673 3.429166 3.945598 3.575863 4.898200 13 H 2.171280 2.869993 2.905242 2.241167 3.720488 14 H 2.165330 2.844069 2.829220 2.428109 3.819999 15 H 2.135845 3.387544 4.564824 4.673386 5.379377 16 C 3.826268 4.328197 5.731665 6.238931 6.236104 17 H 4.030161 4.833807 6.213507 6.583711 6.833023 18 H 4.471332 4.837402 6.207443 6.815267 6.685914 19 H 4.469985 4.836300 6.223685 6.736179 6.605906 20 H 3.867396 3.388649 4.563568 5.379894 4.671278 21 H 4.167878 2.843267 2.824261 3.815146 2.425847 22 H 4.196863 2.871418 2.904592 3.722136 2.240292 23 H 4.584863 3.431397 3.944224 4.898582 3.575122 11 12 13 14 15 11 C 0.000000 12 H 1.090209 0.000000 13 H 1.097013 1.759743 0.000000 14 H 1.095078 1.765252 1.763351 0.000000 15 H 2.701186 2.331547 3.455769 3.476565 0.000000 16 C 5.050902 4.989674 5.729073 5.735306 2.732278 17 H 5.004620 4.708447 5.710738 5.724951 2.379467 18 H 5.725999 5.695997 6.503244 6.264717 3.495800 19 H 5.727448 5.703678 6.258931 6.506550 3.493499 20 H 5.374111 5.848530 5.881813 5.863581 4.271636 21 H 5.248642 6.183885 5.546222 5.217218 5.861729 22 H 5.291647 6.229712 5.303524 5.549552 5.880019 23 H 5.935058 6.735146 6.230930 6.186277 5.848254 16 17 18 19 20 16 C 0.000000 17 H 1.091409 0.000000 18 H 1.093990 1.763561 0.000000 19 H 1.094058 1.763593 1.760390 0.000000 20 H 2.724925 3.781660 2.787722 2.796458 0.000000 21 H 5.729979 6.581385 5.814082 6.079923 3.476038 22 H 5.721558 6.580205 6.060643 5.804185 3.452330 23 H 4.982428 5.981696 5.041289 5.060972 2.330473 21 22 23 21 H 0.000000 22 H 1.763360 0.000000 23 H 1.765476 1.759865 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 -1.119975 2.529440 -0.016339 2 6 0 -0.378642 1.217688 -0.001014 3 6 0 1.011786 1.186552 0.002145 4 6 0 1.731755 -0.007960 0.005132 5 6 0 1.004563 -1.194458 0.002159 6 6 0 -0.389160 -1.216096 -0.000929 7 6 0 -1.087380 0.002013 0.002374 8 7 0 -2.490422 0.008729 -0.060939 9 1 0 -2.937797 -0.822542 0.296347 10 1 0 -2.930416 0.841861 0.301068 11 6 0 -1.138106 -2.523473 -0.016197 12 1 0 -0.447378 -3.366653 -0.038476 13 1 0 -1.769732 -2.646489 0.872258 14 1 0 -1.792557 -2.604580 -0.890446 15 1 0 1.535865 -2.141358 0.000359 16 6 0 3.240804 -0.006302 0.008421 17 1 0 3.636392 -1.023491 0.004949 18 1 0 3.643921 0.508444 -0.868703 19 1 0 3.640198 0.500969 0.891667 20 1 0 1.549572 2.130256 0.000104 21 1 0 -1.776006 2.612611 -0.889107 22 1 0 -1.748660 2.656993 0.873482 23 1 0 -0.424319 3.368453 -0.041433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391709 1.2578687 0.7404786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9354232886 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262295/Gau-259999.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) = -405.678972154 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 348 NOA= 37 NOB= 37 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.25544096D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988233. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.60D-14 1.39D-09 XBig12= 1.67D+02 7.86D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.60D-14 1.39D-09 XBig12= 4.45D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 1.60D-14 1.39D-09 XBig12= 5.40D-01 1.24D-01. 69 vectors produced by pass 3 Test12= 1.60D-14 1.39D-09 XBig12= 1.72D-03 5.70D-03. 69 vectors produced by pass 4 Test12= 1.60D-14 1.39D-09 XBig12= 3.45D-06 1.73D-04. 54 vectors produced by pass 5 Test12= 1.60D-14 1.39D-09 XBig12= 4.47D-09 5.81D-06. 15 vectors produced by pass 6 Test12= 1.60D-14 1.39D-09 XBig12= 4.99D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.39D-09 XBig12= 5.91D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 118.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31809 -10.20100 -10.17021 -10.16918 -10.16777 Alpha occ. eigenvalues -- -10.16746 -10.16342 -10.15839 -10.15738 -10.15722 Alpha occ. eigenvalues -- -0.92094 -0.84168 -0.78188 -0.76453 -0.70167 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58339 -0.56790 -0.51920 Alpha occ. eigenvalues -- -0.51129 -0.44817 -0.43998 -0.43219 -0.41660 Alpha occ. eigenvalues -- -0.41643 -0.40964 -0.40280 -0.40251 -0.38775 Alpha occ. eigenvalues -- -0.36636 -0.35306 -0.33940 -0.33143 -0.30269 Alpha occ. eigenvalues -- -0.23617 -0.19964 Alpha virt. eigenvalues -- -0.00653 -0.00302 0.00911 0.01348 0.01394 Alpha virt. eigenvalues -- 0.03236 0.03454 0.04244 0.04916 0.05539 Alpha virt. eigenvalues -- 0.06077 0.06315 0.06583 0.07875 0.07956 Alpha virt. eigenvalues -- 0.09373 0.09494 0.10191 0.10487 0.11543 Alpha virt. eigenvalues -- 0.11991 0.12928 0.13599 0.14179 0.14754 Alpha virt. eigenvalues -- 0.15488 0.15807 0.16300 0.16846 0.17118 Alpha virt. eigenvalues -- 0.17914 0.18241 0.18663 0.19361 0.19719 Alpha virt. eigenvalues -- 0.20162 0.20867 0.21658 0.22091 0.22327 Alpha virt. eigenvalues -- 0.22782 0.23309 0.23472 0.23774 0.24360 Alpha virt. eigenvalues -- 0.24569 0.25287 0.25382 0.26071 0.26785 Alpha virt. eigenvalues -- 0.28119 0.28255 0.29139 0.29581 0.30229 Alpha virt. eigenvalues -- 0.30588 0.31958 0.33195 0.33586 0.34056 Alpha virt. eigenvalues -- 0.37228 0.38426 0.39681 0.40480 0.40882 Alpha virt. eigenvalues -- 0.42339 0.45018 0.45918 0.47937 0.49493 Alpha virt. eigenvalues -- 0.50658 0.50984 0.52616 0.53171 0.53803 Alpha virt. eigenvalues -- 0.55084 0.55415 0.56201 0.56886 0.57618 Alpha virt. eigenvalues -- 0.57899 0.58209 0.59035 0.59837 0.60697 Alpha virt. eigenvalues -- 0.61886 0.62304 0.63524 0.64232 0.64362 Alpha virt. eigenvalues -- 0.64654 0.65895 0.66752 0.67222 0.67819 Alpha virt. eigenvalues -- 0.68147 0.69589 0.70503 0.72497 0.73193 Alpha virt. eigenvalues -- 0.73969 0.74434 0.74815 0.75046 0.75917 Alpha virt. eigenvalues -- 0.79791 0.80223 0.82229 0.82676 0.83680 Alpha virt. eigenvalues -- 0.84946 0.85945 0.86125 0.87226 0.87718 Alpha virt. eigenvalues -- 0.89683 0.90219 0.91194 0.95292 0.95460 Alpha virt. eigenvalues -- 0.96235 0.98515 0.99946 1.00602 1.02661 Alpha virt. eigenvalues -- 1.03712 1.04330 1.09223 1.10283 1.10896 Alpha virt. eigenvalues -- 1.12826 1.13995 1.15932 1.16416 1.16956 Alpha virt. eigenvalues -- 1.21617 1.22059 1.22565 1.23431 1.24185 Alpha virt. eigenvalues -- 1.27230 1.29150 1.31359 1.32631 1.33711 Alpha virt. eigenvalues -- 1.34288 1.34995 1.35624 1.37400 1.40265 Alpha virt. eigenvalues -- 1.41600 1.42199 1.42686 1.44936 1.45951 Alpha virt. eigenvalues -- 1.47805 1.47927 1.49669 1.54767 1.58341 Alpha virt. eigenvalues -- 1.60576 1.62623 1.64884 1.66922 1.71988 Alpha virt. eigenvalues -- 1.72909 1.75442 1.76963 1.77970 1.80751 Alpha virt. eigenvalues -- 1.82017 1.85446 1.86498 1.87077 1.89361 Alpha virt. eigenvalues -- 1.91517 1.93906 1.96590 1.98322 2.00769 Alpha virt. eigenvalues -- 2.01062 2.02812 2.06816 2.09545 2.18069 Alpha virt. eigenvalues -- 2.18859 2.20362 2.20843 2.25081 2.26333 Alpha virt. eigenvalues -- 2.30887 2.32302 2.33077 2.33785 2.35353 Alpha virt. eigenvalues -- 2.36475 2.36923 2.37280 2.39375 2.40519 Alpha virt. eigenvalues -- 2.43873 2.45384 2.47666 2.57940 2.61379 Alpha virt. eigenvalues -- 2.62079 2.62212 2.64716 2.65387 2.66016 Alpha virt. eigenvalues -- 2.70522 2.70749 2.75229 2.76410 2.77282 Alpha virt. eigenvalues -- 2.78727 2.81546 2.85594 2.88643 2.89988 Alpha virt. eigenvalues -- 2.92342 2.93750 2.94818 2.95694 2.97990 Alpha virt. eigenvalues -- 3.03874 3.09619 3.10969 3.14684 3.17148 Alpha virt. eigenvalues -- 3.17860 3.19105 3.21034 3.22922 3.23884 Alpha virt. eigenvalues -- 3.24819 3.27159 3.28814 3.30720 3.32046 Alpha virt. eigenvalues -- 3.33712 3.36821 3.38630 3.40923 3.41848 Alpha virt. eigenvalues -- 3.42811 3.45093 3.49031 3.49917 3.51174 Alpha virt. eigenvalues -- 3.51343 3.51625 3.53422 3.53866 3.57118 Alpha virt. eigenvalues -- 3.60726 3.62885 3.65297 3.67397 3.67571 Alpha virt. eigenvalues -- 3.68198 3.69568 3.73162 3.74786 3.76349 Alpha virt. eigenvalues -- 3.77691 3.80548 3.82847 3.85036 3.88418 Alpha virt. eigenvalues -- 3.90682 3.95544 3.97697 3.99268 4.01467 Alpha virt. eigenvalues -- 4.05974 4.11628 4.12909 4.17901 4.18770 Alpha virt. eigenvalues -- 4.21331 4.21702 4.22793 4.22930 4.23222 Alpha virt. eigenvalues -- 4.35880 4.36997 4.39677 4.45578 4.64492 Alpha virt. eigenvalues -- 4.71506 4.87418 4.89567 4.92563 5.02472 Alpha virt. eigenvalues -- 5.06958 5.11692 5.13391 5.33006 5.39864 Alpha virt. eigenvalues -- 5.40590 23.66195 23.93977 23.95837 24.02377 Alpha virt. eigenvalues -- 24.16068 24.17891 24.20143 24.22104 24.32571 Alpha virt. eigenvalues -- 35.74903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590786 -0.008417 0.110831 -0.051115 0.060745 -0.112228 2 C -0.008417 9.416850 -2.784140 0.884843 -1.649475 2.024800 3 C 0.110831 -2.784140 11.500221 -0.977293 0.318995 -1.433074 4 C -0.051115 0.884843 -0.977293 6.149044 -1.013912 0.961580 5 C 0.060745 -1.649475 0.318995 -1.013912 12.377068 -2.995406 6 C -0.112228 2.024800 -1.433074 0.961580 -2.995406 9.303641 7 C -0.353233 -2.776591 -0.210778 -0.233572 -0.411744 -2.769872 8 N 0.005817 -0.079324 0.118863 -0.045528 0.112569 -0.078846 9 H 0.016045 0.038477 -0.032118 0.006601 -0.008681 0.001043 10 H -0.032019 0.000082 -0.009866 0.006643 -0.033685 0.036156 11 C -0.034567 -0.099342 0.062927 -0.049447 0.127823 -0.001341 12 H 0.000070 -0.002471 0.006705 0.018532 -0.055357 -0.097587 13 H 0.001549 0.036368 -0.017072 0.005532 -0.047307 0.006065 14 H -0.001463 -0.020042 0.014686 -0.002958 0.066750 0.006148 15 H -0.002154 -0.022432 0.060607 -0.009515 0.286400 -0.046374 16 C -0.025872 -0.077132 -0.095399 -0.159774 -0.064933 0.000199 17 H -0.000058 0.002493 0.034170 -0.088050 -0.062035 0.025692 18 H 0.000014 0.030764 -0.088925 0.001580 -0.003865 0.021795 19 H -0.000590 -0.022308 -0.034890 -0.012821 0.044421 -0.018769 20 H 0.003314 -0.092132 0.264248 0.034735 0.099677 -0.025959 21 H 0.430220 0.001489 0.062902 -0.004053 0.014837 -0.020317 22 H 0.397453 0.005870 -0.047027 0.001006 -0.018429 0.036355 23 H 0.427787 -0.107311 -0.050485 0.036287 0.011900 -0.003555 7 8 9 10 11 12 1 C -0.353233 0.005817 0.016045 -0.032019 -0.034567 0.000070 2 C -2.776591 -0.079324 0.038477 0.000082 -0.099342 -0.002471 3 C -0.210778 0.118863 -0.032118 -0.009866 0.062927 0.006705 4 C -0.233572 -0.045528 0.006601 0.006643 -0.049447 0.018532 5 C -0.411744 0.112569 -0.008681 -0.033685 0.127823 -0.055357 6 C -2.769872 -0.078846 0.001043 0.036156 -0.001341 -0.097587 7 C 14.016442 -0.044629 -0.005530 0.000712 -0.402672 0.071407 8 N -0.044629 6.794271 0.355986 0.355618 0.003850 -0.000992 9 H -0.005530 0.355986 0.471354 -0.033793 -0.032012 -0.000055 10 H 0.000712 0.355618 -0.033793 0.471623 0.016264 -0.000018 11 C -0.402672 0.003850 -0.032012 0.016264 5.598418 0.428976 12 H 0.071407 -0.000992 -0.000055 -0.000018 0.428976 0.551106 13 H -0.035590 -0.005757 0.008305 0.000293 0.396972 -0.024033 14 H -0.137594 0.013616 -0.005381 -0.000002 0.430966 -0.021026 15 H 0.043759 -0.001008 -0.000061 0.000038 0.003372 0.005945 16 C 0.252343 0.002789 0.000199 0.000270 -0.028067 -0.000213 17 H 0.000686 -0.000015 0.000000 -0.000000 -0.000128 -0.000004 18 H -0.003439 0.000049 0.000001 0.000001 0.000153 -0.000001 19 H 0.007216 -0.000090 -0.000001 -0.000001 -0.000017 0.000003 20 H 0.037203 -0.001008 0.000038 -0.000057 -0.001846 -0.000000 21 H -0.127173 0.013287 0.000003 -0.005344 -0.001449 0.000002 22 H -0.029965 -0.006021 0.000300 0.008151 0.001542 -0.000002 23 H 0.056262 -0.000869 -0.000019 -0.000041 0.000105 -0.000000 13 14 15 16 17 18 1 C 0.001549 -0.001463 -0.002154 -0.025872 -0.000058 0.000014 2 C 0.036368 -0.020042 -0.022432 -0.077132 0.002493 0.030764 3 C -0.017072 0.014686 0.060607 -0.095399 0.034170 -0.088925 4 C 0.005532 -0.002958 -0.009515 -0.159774 -0.088050 0.001580 5 C -0.047307 0.066750 0.286400 -0.064933 -0.062035 -0.003865 6 C 0.006065 0.006148 -0.046374 0.000199 0.025692 0.021795 7 C -0.035590 -0.137594 0.043759 0.252343 0.000686 -0.003439 8 N -0.005757 0.013616 -0.001008 0.002789 -0.000015 0.000049 9 H 0.008305 -0.005381 -0.000061 0.000199 0.000000 0.000001 10 H 0.000293 -0.000002 0.000038 0.000270 -0.000000 0.000001 11 C 0.396972 0.430966 0.003372 -0.028067 -0.000128 0.000153 12 H -0.024033 -0.021026 0.005945 -0.000213 -0.000004 -0.000001 13 H 0.599942 -0.047405 0.000350 0.000028 0.000001 0.000001 14 H -0.047405 0.557109 0.000121 -0.000357 0.000001 -0.000002 15 H 0.000350 0.000121 0.605333 0.001219 0.005877 0.000160 16 C 0.000028 -0.000357 0.001219 5.461716 0.454711 0.398830 17 H 0.000001 0.000001 0.005877 0.454711 0.568219 -0.026066 18 H 0.000001 -0.000002 0.000160 0.398830 -0.026066 0.579907 19 H -0.000003 0.000000 0.000005 0.396001 -0.026125 -0.042368 20 H -0.000002 -0.000004 -0.000589 -0.001406 -0.000119 0.001734 21 H 0.000001 -0.000015 -0.000004 -0.000200 -0.000001 -0.000006 22 H -0.000000 0.000001 -0.000002 0.000031 -0.000001 0.000005 23 H -0.000002 0.000002 -0.000001 -0.000482 0.000003 -0.000020 19 20 21 22 23 1 C -0.000590 0.003314 0.430220 0.397453 0.427787 2 C -0.022308 -0.092132 0.001489 0.005870 -0.107311 3 C -0.034890 0.264248 0.062902 -0.047027 -0.050485 4 C -0.012821 0.034735 -0.004053 0.001006 0.036287 5 C 0.044421 0.099677 0.014837 -0.018429 0.011900 6 C -0.018769 -0.025959 -0.020317 0.036355 -0.003555 7 C 0.007216 0.037203 -0.127173 -0.029965 0.056262 8 N -0.000090 -0.001008 0.013287 -0.006021 -0.000869 9 H -0.000001 0.000038 0.000003 0.000300 -0.000019 10 H -0.000001 -0.000057 -0.005344 0.008151 -0.000041 11 C -0.000017 -0.001846 -0.001449 0.001542 0.000105 12 H 0.000003 -0.000000 0.000002 -0.000002 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000000 -0.000002 14 H 0.000000 -0.000004 -0.000015 0.000001 0.000002 15 H 0.000005 -0.000589 -0.000004 -0.000002 -0.000001 16 C 0.396001 -0.001406 -0.000200 0.000031 -0.000482 17 H -0.026125 -0.000119 -0.000001 -0.000001 0.000003 18 H -0.042368 0.001734 -0.000006 0.000005 -0.000020 19 H 0.579703 0.001243 0.000003 -0.000007 -0.000001 20 H 0.001243 0.604435 0.000147 0.000368 0.005710 21 H 0.000003 0.000147 0.556609 -0.047186 -0.020956 22 H -0.000007 0.000368 -0.047186 0.599309 -0.023926 23 H -0.000001 0.005710 -0.020956 -0.023926 0.549940 Mulliken charges: 1 1 C -0.422914 2 C 1.299082 3 C -0.774088 4 C 0.541656 5 C -1.156355 6 C 1.179856 7 C -0.943649 8 N -0.512628 9 H 0.219299 10 H 0.218975 11 C -0.420479 12 H 0.119014 13 H 0.121762 14 H 0.146850 15 H 0.068955 16 C -0.514501 17 H 0.110749 18 H 0.129699 19 H 0.129397 20 H 0.070270 21 H 0.147204 22 H 0.122173 23 H 0.119674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033863 2 C 1.299082 3 C -0.703819 4 C 0.541656 5 C -1.087401 6 C 1.179856 7 C -0.943649 8 N -0.074354 11 C -0.032854 16 C -0.144656 APT charges: 1 1 C 0.093387 2 C -0.031865 3 C -0.026928 4 C -0.048986 5 C -0.029776 6 C -0.032395 7 C 0.360148 8 N -0.641293 9 H 0.172155 10 H 0.172672 11 C 0.096424 12 H -0.002031 13 H -0.040804 14 H -0.025320 15 H 0.016498 16 C 0.108281 17 H -0.016845 18 H -0.036310 19 H -0.037008 20 H 0.016465 21 H -0.024288 22 H -0.040124 23 H -0.002059 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026917 2 C -0.031865 3 C -0.010463 4 C -0.048986 5 C -0.013278 6 C -0.032395 7 C 0.360148 8 N -0.296466 11 C 0.028269 16 C 0.018118 Electronic spatial extent (au): = 1612.2420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0881 Y= 0.0470 Z= 0.8849 Tot= 1.4033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4570 YY= -57.1262 ZZ= -65.8573 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3565 YY= 2.6873 ZZ= -6.0438 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9390 YYY= -0.3179 ZZZ= 0.4604 XYY= -3.8416 XXY= 0.1423 XXZ= 10.2791 XZZ= -2.0651 YZZ= 0.6317 YYZ= -0.0324 XYZ= -0.0638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1177.7931 YYYY= -918.2367 ZZZZ= -98.4038 XXXY= -0.1196 XXXZ= -33.6368 YYYX= -2.1678 YYYZ= -0.0028 ZZZX= -2.4381 ZZZY= 0.0418 XXYY= -340.3991 XXZZ= -225.7583 YYZZ= -176.5005 XXYZ= 0.1417 YYXZ= -1.7222 ZZXY= 2.1671 N-N= 5.149354232886D+02 E-N=-1.971196490297D+03 KE= 4.038235617606D+02 Exact polarizability: 147.646 0.436 133.298 0.062 0.001 75.519 Approx polarizability: 219.588 0.847 199.701 0.597 -0.006 119.516 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 --- -24.4614 -5.8060 -4.8651 -2.2225 0.0007 0.0008 Low frequencies --- 0.0009 120.8017 170.0175 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.4814718 9.3713579 18.7985401 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 -- -24.4249 120.8016 170.0175 Red. masses -- 1.0357 2.6443 2.5054 Frc consts -- 0.0004 0.0227 0.0427 IR Inten -- 0.0981 0.4897 6.1714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 -0.00 -0.15 0.00 0.00 0.15 2 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.10 3 6 -0.00 -0.00 0.02 0.00 0.00 -0.05 0.00 -0.00 -0.12 4 6 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.09 5 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.00 0.00 -0.11 6 6 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.10 7 6 -0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.00 -0.00 -0.10 8 7 0.00 0.00 -0.02 -0.01 -0.00 0.25 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.02 0.05 0.00 0.32 0.02 0.00 0.03 10 1 -0.00 -0.00 -0.01 0.05 -0.00 0.32 0.02 0.00 0.02 11 6 0.00 -0.00 -0.01 -0.00 0.00 -0.16 -0.00 -0.00 0.14 12 1 0.00 -0.00 -0.00 -0.01 0.01 -0.41 -0.00 -0.00 0.03 13 1 -0.01 0.00 -0.01 0.12 -0.16 -0.09 0.22 0.06 0.31 14 1 0.01 -0.00 -0.01 -0.13 0.17 -0.08 -0.21 -0.07 0.31 15 1 -0.00 -0.00 0.01 0.00 -0.00 -0.08 0.00 -0.00 -0.05 16 6 0.00 0.00 -0.03 0.00 0.00 0.14 -0.00 0.00 0.17 17 1 -0.00 -0.00 0.53 0.00 -0.00 0.29 0.00 -0.00 0.32 18 1 -0.02 -0.50 -0.33 0.08 -0.10 0.11 0.17 -0.06 0.21 19 1 0.02 0.50 -0.32 -0.08 0.10 0.12 -0.18 0.06 0.21 20 1 -0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.07 21 1 0.01 0.01 0.02 -0.12 -0.16 -0.07 -0.20 0.09 0.31 22 1 -0.01 -0.01 0.02 0.12 0.15 -0.09 0.21 -0.07 0.31 23 1 0.00 0.00 0.04 -0.01 -0.01 -0.39 -0.00 0.00 0.06 4 5 6 A A A Frequencies -- 178.8607 195.6614 225.6258 Red. masses -- 1.0444 1.1715 2.4723 Frc consts -- 0.0197 0.0264 0.0742 IR Inten -- 0.7887 0.2828 2.9767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.01 0.01 0.11 2 6 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.08 3 6 0.00 0.00 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 -0.21 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.02 -0.00 0.00 -0.05 0.00 -0.00 0.21 6 6 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.10 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 -0.00 0.02 0.01 -0.00 -0.00 0.07 0.00 -0.05 -0.01 9 1 -0.00 -0.03 -0.11 0.01 0.00 0.09 0.01 0.09 0.33 10 1 0.00 -0.03 0.13 0.01 0.01 0.07 -0.01 0.09 -0.35 11 6 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.12 12 1 0.02 -0.01 0.40 0.01 -0.01 0.36 -0.03 0.00 -0.27 13 1 -0.33 0.15 -0.24 -0.26 0.15 -0.17 -0.04 -0.15 -0.16 14 1 0.34 -0.17 -0.26 0.26 -0.17 -0.18 -0.00 0.21 -0.14 15 1 -0.00 0.00 0.04 -0.00 0.00 -0.04 0.00 -0.00 0.36 16 6 -0.00 -0.00 0.01 -0.00 0.00 0.05 0.00 0.01 -0.00 17 1 -0.00 -0.01 0.01 -0.00 0.00 0.11 0.01 0.02 -0.00 18 1 0.01 -0.01 0.01 0.06 -0.02 0.06 -0.01 0.02 -0.01 19 1 -0.01 -0.00 0.01 -0.06 0.03 0.06 -0.00 0.02 -0.01 20 1 0.00 0.00 -0.05 -0.00 -0.00 -0.03 -0.00 -0.00 -0.37 21 1 -0.29 -0.14 0.23 0.32 0.20 -0.22 0.01 0.20 0.13 22 1 0.28 0.12 0.21 -0.32 -0.18 -0.21 0.04 -0.14 0.15 23 1 -0.02 -0.00 -0.33 0.02 0.01 0.44 0.03 0.00 0.25 7 8 9 A A A Frequencies -- 273.1856 294.1162 311.6636 Red. masses -- 2.4505 2.5502 1.5189 Frc consts -- 0.1077 0.1300 0.0869 IR Inten -- 1.4661 0.5904 11.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.01 0.19 0.14 -0.00 0.01 0.05 -0.01 2 6 0.01 -0.05 0.01 -0.04 0.00 -0.01 -0.02 0.02 0.01 3 6 -0.01 -0.08 0.03 -0.05 -0.02 0.01 -0.01 0.02 0.06 4 6 -0.00 -0.06 0.00 -0.04 -0.00 0.01 0.00 0.02 0.01 5 6 0.01 -0.08 -0.03 -0.05 0.02 0.01 0.01 0.02 -0.06 6 6 -0.01 -0.05 -0.01 -0.05 -0.00 -0.01 0.02 0.02 -0.02 7 6 0.00 -0.04 -0.00 -0.08 0.00 -0.01 -0.00 0.01 -0.01 8 7 0.00 -0.02 0.00 -0.09 0.00 0.00 -0.00 -0.15 0.01 9 1 -0.02 0.04 0.12 -0.08 0.00 0.02 0.07 0.08 0.63 10 1 0.03 0.04 -0.11 -0.08 0.00 0.02 -0.06 0.08 -0.61 11 6 -0.14 0.02 0.01 0.19 -0.14 -0.00 -0.01 0.05 0.01 12 1 -0.24 -0.07 0.07 0.38 0.02 -0.03 -0.04 0.02 0.15 13 1 -0.19 0.13 -0.01 0.24 -0.30 0.01 -0.09 0.14 -0.03 14 1 -0.12 0.07 -0.01 0.19 -0.29 0.01 0.05 0.02 -0.03 15 1 0.01 -0.09 -0.05 -0.05 0.02 0.01 0.01 0.02 -0.11 16 6 -0.00 0.26 -0.00 -0.05 0.00 -0.01 0.00 -0.06 -0.00 17 1 0.28 0.37 -0.00 -0.05 0.00 -0.02 -0.08 -0.09 -0.01 18 1 -0.15 0.37 0.00 -0.07 0.01 -0.01 0.04 -0.09 -0.00 19 1 -0.15 0.37 -0.00 -0.04 -0.00 -0.01 0.05 -0.09 -0.00 20 1 0.00 -0.09 0.05 -0.05 -0.02 0.01 -0.01 0.02 0.13 21 1 0.12 0.07 0.01 0.19 0.29 0.01 -0.05 0.03 0.03 22 1 0.19 0.13 0.01 0.24 0.30 0.01 0.10 0.13 0.04 23 1 0.24 -0.07 -0.07 0.38 -0.02 -0.03 0.04 0.02 -0.14 10 11 12 A A A Frequencies -- 346.7628 349.7900 464.5837 Red. masses -- 3.5187 1.7654 5.5082 Frc consts -- 0.2493 0.1273 0.7005 IR Inten -- 5.0613 9.6061 2.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 -0.06 -0.08 -0.00 -0.05 0.15 -0.00 2 6 -0.01 0.01 0.19 0.02 -0.03 0.04 0.04 0.15 -0.00 3 6 -0.01 0.00 -0.10 0.01 -0.01 0.00 -0.01 0.10 0.00 4 6 -0.00 0.01 -0.22 -0.00 -0.01 -0.04 -0.21 -0.01 -0.00 5 6 0.00 0.01 -0.11 -0.01 -0.01 -0.04 -0.02 -0.11 0.00 6 6 0.01 0.01 0.18 -0.02 -0.03 0.03 0.03 -0.13 -0.00 7 6 -0.01 0.00 0.24 -0.00 -0.01 0.04 0.23 0.01 -0.00 8 7 0.01 -0.07 -0.13 0.00 0.17 -0.02 0.31 -0.01 0.01 9 1 -0.05 -0.16 -0.41 -0.18 0.43 0.36 0.29 -0.02 -0.05 10 1 -0.18 -0.15 -0.18 0.14 0.44 -0.47 0.26 -0.01 -0.06 11 6 -0.01 0.03 -0.01 0.06 -0.08 -0.00 -0.04 -0.14 -0.00 12 1 -0.03 0.02 -0.13 0.13 -0.03 0.01 -0.03 -0.14 -0.00 13 1 -0.04 -0.10 -0.05 0.04 -0.15 -0.03 -0.03 -0.15 0.00 14 1 0.02 0.18 -0.05 0.09 -0.12 -0.02 -0.03 -0.14 -0.00 15 1 0.00 0.01 -0.21 -0.01 -0.01 -0.09 0.12 -0.02 0.00 16 6 -0.00 -0.01 0.07 -0.00 0.03 0.01 -0.30 -0.01 -0.00 17 1 -0.02 -0.02 0.27 0.05 0.05 0.05 -0.29 0.00 -0.00 18 1 0.25 -0.09 0.15 0.02 0.04 0.03 -0.30 -0.00 0.00 19 1 -0.24 0.04 0.15 -0.07 0.07 0.03 -0.30 -0.00 -0.00 20 1 -0.01 0.00 -0.19 0.01 -0.01 0.02 0.15 0.00 0.01 21 1 0.08 -0.09 -0.07 -0.07 -0.17 -0.00 -0.05 0.14 -0.00 22 1 -0.01 0.23 -0.07 -0.05 -0.09 0.00 -0.05 0.14 0.00 23 1 0.07 0.00 -0.14 -0.12 -0.03 -0.06 -0.07 0.17 -0.01 13 14 15 A A A Frequencies -- 507.5808 511.2469 570.7467 Red. masses -- 3.1398 3.2020 3.0263 Frc consts -- 0.4766 0.4931 0.5808 IR Inten -- 0.8597 0.2071 27.1064 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.08 0.00 0.04 -0.03 -0.00 -0.10 0.17 0.00 2 6 -0.02 -0.10 0.09 -0.00 -0.03 -0.28 -0.14 0.03 -0.04 3 6 -0.04 0.15 -0.04 -0.01 0.05 0.11 -0.12 -0.07 -0.06 4 6 -0.00 0.20 0.00 -0.00 0.06 -0.01 0.05 -0.02 0.16 5 6 0.04 0.15 0.04 0.01 0.05 -0.11 0.12 -0.08 -0.07 6 6 0.02 -0.12 -0.09 0.00 -0.04 0.28 0.09 -0.06 -0.03 7 6 0.01 -0.12 0.00 0.00 -0.04 -0.00 -0.01 -0.06 0.10 8 7 0.01 0.04 0.00 0.00 0.02 0.00 0.03 0.07 0.02 9 1 -0.14 0.10 -0.05 -0.03 0.00 -0.08 -0.30 0.09 -0.34 10 1 0.15 0.10 0.03 0.04 0.00 0.08 0.01 0.17 -0.25 11 6 -0.13 -0.09 -0.00 -0.04 -0.03 -0.00 -0.01 -0.02 0.00 12 1 -0.28 -0.22 0.04 -0.08 -0.06 -0.15 -0.13 -0.12 0.03 13 1 -0.11 0.11 0.04 -0.18 -0.25 -0.13 -0.00 0.12 0.03 14 1 -0.19 -0.04 0.04 0.08 0.25 -0.12 -0.05 0.02 0.03 15 1 0.20 0.23 0.13 0.06 0.08 -0.38 0.14 -0.07 -0.25 16 6 -0.00 -0.03 0.00 -0.00 -0.01 -0.00 0.11 -0.03 0.01 17 1 -0.26 -0.13 -0.01 -0.08 -0.04 0.01 0.05 -0.05 -0.06 18 1 0.12 -0.14 -0.01 0.06 -0.04 0.01 0.00 -0.06 -0.06 19 1 0.14 -0.14 0.00 0.02 -0.04 0.01 0.30 -0.06 -0.05 20 1 -0.19 0.24 -0.13 -0.06 0.08 0.40 -0.14 -0.05 -0.24 21 1 0.18 -0.02 -0.04 -0.08 0.25 0.12 -0.11 0.34 0.02 22 1 0.11 0.13 -0.04 0.17 -0.24 0.13 -0.04 0.21 0.04 23 1 0.27 -0.21 -0.04 0.08 -0.06 0.15 0.02 0.07 0.05 16 17 18 A A A Frequencies -- 571.8671 574.4574 627.7488 Red. masses -- 2.6930 3.8822 1.5686 Frc consts -- 0.5189 0.7548 0.3642 IR Inten -- 33.8830 0.7935 183.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.10 -0.16 0.00 -0.01 0.02 0.00 2 6 0.10 0.01 -0.05 -0.04 -0.11 -0.02 0.01 0.01 0.03 3 6 0.10 0.05 -0.09 -0.10 -0.06 -0.03 0.02 0.02 -0.06 4 6 -0.00 0.01 0.21 -0.10 -0.00 0.08 -0.00 0.00 0.09 5 6 -0.11 0.06 -0.09 0.07 -0.02 -0.04 0.02 -0.02 -0.06 6 6 -0.10 0.03 -0.05 0.12 0.08 -0.01 0.01 -0.01 0.03 7 6 -0.01 0.05 0.14 0.01 -0.04 0.05 0.02 -0.00 0.04 8 7 0.03 -0.06 0.02 0.02 0.05 -0.01 -0.08 0.00 -0.14 9 1 -0.02 -0.15 -0.29 -0.12 0.09 -0.10 0.24 0.10 0.59 10 1 -0.29 -0.07 -0.37 0.10 0.10 -0.03 0.25 -0.10 0.59 11 6 -0.03 -0.05 0.00 0.15 0.26 0.00 -0.01 -0.02 0.01 12 1 0.08 0.04 0.06 0.07 0.19 0.02 -0.02 -0.03 0.03 13 1 0.03 -0.05 0.04 0.15 0.36 0.01 -0.03 -0.01 -0.01 14 1 -0.04 -0.21 0.03 0.12 0.31 0.02 -0.00 0.01 0.00 15 1 -0.13 0.05 -0.33 0.08 -0.01 -0.13 0.04 -0.00 -0.22 16 6 -0.01 0.03 0.01 -0.23 -0.03 0.00 -0.01 -0.00 0.01 17 1 0.04 0.05 -0.09 -0.28 -0.04 -0.03 -0.01 -0.00 -0.03 18 1 -0.24 0.05 -0.08 -0.29 -0.04 -0.03 -0.10 -0.00 -0.03 19 1 0.16 0.05 -0.08 -0.14 -0.04 -0.03 0.07 0.00 -0.03 20 1 0.11 0.04 -0.33 -0.13 -0.05 -0.13 0.03 0.01 -0.22 21 1 -0.00 -0.08 0.04 0.09 -0.06 0.02 -0.00 -0.00 0.00 22 1 0.07 -0.25 0.04 0.13 -0.13 0.02 -0.02 0.01 -0.00 23 1 -0.06 0.00 0.06 0.19 -0.23 0.03 -0.02 0.03 0.03 19 20 21 A A A Frequencies -- 755.9462 782.3065 874.2336 Red. masses -- 4.2806 3.2839 1.3051 Frc consts -- 1.4412 1.1841 0.5877 IR Inten -- 14.6747 7.5895 21.1855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.04 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 2 6 0.05 0.02 -0.20 -0.11 -0.05 -0.06 -0.00 -0.00 0.01 3 6 0.07 0.04 0.11 -0.15 -0.08 0.03 -0.00 -0.00 -0.10 4 6 -0.00 0.00 -0.12 -0.00 0.00 -0.03 -0.00 0.00 0.04 5 6 0.07 -0.04 0.11 -0.16 0.07 0.03 -0.00 0.00 -0.11 6 6 0.05 -0.02 -0.20 -0.11 0.06 -0.06 -0.00 0.00 0.01 7 6 -0.00 -0.00 0.36 0.05 0.01 0.12 0.00 -0.00 0.03 8 7 -0.11 0.00 -0.08 0.23 -0.00 -0.06 0.00 0.00 -0.01 9 1 -0.11 0.05 0.08 0.35 0.04 0.21 0.00 0.01 0.01 10 1 -0.10 -0.05 0.08 0.33 -0.05 0.20 -0.00 -0.01 0.01 11 6 0.00 -0.02 -0.04 -0.01 0.05 -0.01 -0.00 0.00 0.02 12 1 -0.09 -0.10 0.11 0.20 0.21 0.04 0.00 0.01 -0.06 13 1 0.12 0.28 0.09 0.08 -0.04 0.04 -0.05 -0.08 -0.03 14 1 -0.14 -0.18 0.09 -0.02 -0.20 0.02 0.05 0.07 -0.03 15 1 0.12 -0.01 0.33 -0.27 0.01 0.07 -0.00 -0.00 0.67 16 6 -0.06 -0.00 -0.02 0.14 0.01 -0.01 0.00 -0.00 0.03 17 1 -0.05 0.00 0.03 0.12 -0.00 0.01 0.00 0.00 -0.11 18 1 0.04 0.01 0.03 0.18 -0.00 0.01 -0.20 -0.01 -0.07 19 1 -0.17 -0.00 0.03 0.12 -0.01 0.01 0.20 0.01 -0.06 20 1 0.12 0.01 0.33 -0.27 -0.02 0.07 -0.00 0.00 0.62 21 1 -0.14 0.18 0.09 -0.02 0.19 0.02 0.04 -0.07 -0.03 22 1 0.11 -0.28 0.09 0.08 0.03 0.04 -0.04 0.07 -0.03 23 1 -0.08 0.10 0.11 0.19 -0.21 0.04 0.00 -0.01 -0.05 22 23 24 A A A Frequencies -- 898.2926 923.3583 975.4981 Red. masses -- 1.3174 2.6048 3.9699 Frc consts -- 0.6263 1.3085 2.2258 IR Inten -- 0.0171 0.9674 0.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.09 -0.10 0.00 0.01 -0.10 0.00 2 6 -0.00 -0.00 0.01 -0.04 0.09 0.00 -0.04 0.05 0.00 3 6 -0.00 -0.00 -0.12 -0.14 -0.08 0.00 -0.00 0.31 -0.00 4 6 -0.00 0.00 0.01 -0.00 0.04 -0.00 -0.15 -0.00 -0.00 5 6 0.00 -0.00 0.11 0.14 -0.08 -0.00 -0.01 -0.31 -0.00 6 6 0.00 -0.00 -0.01 0.05 0.08 -0.00 -0.04 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.19 -0.00 0.03 0.00 -0.01 8 7 -0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.05 0.00 0.01 9 1 0.01 -0.00 -0.00 0.33 -0.10 0.09 -0.07 -0.01 -0.03 10 1 -0.01 -0.00 0.00 -0.34 -0.10 -0.09 -0.07 0.00 -0.03 11 6 -0.00 -0.00 -0.02 -0.09 -0.10 -0.00 0.01 0.10 0.00 12 1 -0.00 -0.00 0.06 0.04 0.00 0.00 0.26 0.31 0.00 13 1 0.06 0.09 0.04 -0.05 -0.26 0.01 0.08 -0.10 0.02 14 1 -0.06 -0.09 0.03 -0.05 -0.25 -0.01 0.07 -0.11 -0.02 15 1 0.00 0.00 -0.65 0.18 -0.06 0.01 -0.02 -0.32 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.05 0.00 0.15 -0.00 0.00 17 1 -0.00 -0.00 0.01 -0.36 -0.09 -0.00 0.20 0.02 -0.00 18 1 -0.00 0.00 0.00 0.18 -0.14 -0.02 0.17 -0.01 0.00 19 1 0.01 -0.01 0.00 0.18 -0.14 0.02 0.17 -0.01 -0.00 20 1 -0.00 0.00 0.70 -0.17 -0.06 -0.01 -0.02 0.32 -0.00 21 1 0.06 -0.09 -0.04 0.05 -0.26 0.02 0.07 0.11 -0.03 22 1 -0.06 0.09 -0.04 0.05 -0.27 -0.01 0.08 0.10 0.02 23 1 0.00 -0.00 -0.06 -0.05 0.01 -0.00 0.27 -0.32 0.00 25 26 27 A A A Frequencies -- 1022.8935 1024.9596 1033.3528 Red. masses -- 1.4649 1.6053 1.4925 Frc consts -- 0.9031 0.9936 0.9390 IR Inten -- 6.5221 10.1447 5.4849 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.00 -0.06 0.01 0.00 0.09 0.01 -0.00 2 6 0.04 -0.00 -0.00 0.01 -0.04 -0.00 -0.02 0.04 0.00 3 6 -0.03 -0.01 -0.00 0.04 -0.01 0.00 -0.10 0.05 -0.00 4 6 -0.02 0.01 -0.00 0.07 -0.01 0.00 -0.02 -0.02 -0.00 5 6 -0.02 -0.03 0.00 0.10 0.02 0.00 0.04 0.03 0.00 6 6 -0.04 -0.04 0.00 -0.01 0.05 -0.00 0.01 0.01 -0.00 7 6 0.00 -0.09 -0.00 -0.01 -0.04 0.00 0.00 -0.02 -0.00 8 7 -0.00 -0.03 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.24 0.08 -0.04 -0.10 0.03 -0.02 -0.05 0.02 -0.00 10 1 0.24 0.07 0.05 0.11 0.04 0.01 0.06 0.02 0.00 11 6 -0.02 0.07 -0.00 -0.14 0.05 0.00 -0.02 -0.00 -0.00 12 1 0.19 0.23 0.00 0.40 0.48 0.01 0.02 0.03 0.00 13 1 0.05 -0.08 0.02 0.03 -0.42 0.05 -0.01 -0.05 0.00 14 1 0.04 -0.09 -0.02 0.01 -0.44 -0.06 -0.01 -0.05 -0.00 15 1 -0.03 -0.03 -0.00 0.18 0.06 -0.00 0.12 0.08 -0.00 16 6 0.02 0.08 0.00 -0.07 -0.02 -0.00 0.03 -0.13 0.00 17 1 -0.35 -0.07 -0.00 0.02 0.01 0.00 0.59 0.10 -0.00 18 1 0.22 -0.13 -0.03 -0.13 0.04 0.01 -0.27 0.20 0.05 19 1 0.22 -0.13 0.03 -0.13 0.04 -0.01 -0.26 0.20 -0.06 20 1 -0.03 -0.02 0.00 0.03 0.01 0.00 -0.23 0.12 0.00 21 1 -0.04 -0.29 0.05 -0.01 0.17 -0.02 0.00 -0.28 0.04 22 1 -0.05 -0.27 -0.04 -0.01 0.17 0.01 -0.01 -0.27 -0.03 23 1 -0.34 0.42 -0.00 0.11 -0.13 0.00 -0.22 0.26 -0.00 28 29 30 A A A Frequencies -- 1058.2502 1061.2039 1063.5074 Red. masses -- 1.5186 1.4912 1.5013 Frc consts -- 1.0020 0.9894 1.0005 IR Inten -- 0.4769 0.0583 2.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 -0.00 0.12 -0.00 0.00 0.03 2 6 0.00 -0.00 -0.09 0.00 -0.00 -0.10 0.00 -0.00 -0.03 3 6 -0.00 -0.00 0.02 -0.00 0.00 0.03 -0.00 -0.00 0.04 4 6 -0.00 0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.13 5 6 -0.00 0.00 0.02 0.00 0.00 -0.03 0.00 -0.00 0.04 6 6 0.00 0.00 -0.11 -0.00 -0.00 0.09 0.00 0.00 -0.00 7 6 0.00 -0.00 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.12 -0.00 -0.00 -0.10 0.00 -0.00 0.00 12 1 0.00 0.01 -0.24 -0.00 -0.01 0.20 -0.00 -0.00 -0.00 13 1 -0.29 -0.38 -0.15 0.24 0.32 0.13 -0.01 -0.01 -0.00 14 1 0.28 0.37 -0.13 -0.24 -0.31 0.11 0.01 0.01 -0.00 15 1 -0.00 -0.00 -0.09 0.00 0.00 0.15 -0.00 0.00 -0.16 16 6 0.00 0.00 -0.03 0.00 -0.00 -0.02 -0.00 0.00 0.15 17 1 0.00 -0.00 0.06 0.00 0.00 0.04 -0.00 0.00 -0.31 18 1 0.12 0.02 0.04 0.09 0.01 0.03 -0.59 -0.08 -0.18 19 1 -0.12 -0.02 0.04 -0.09 -0.01 0.03 0.59 0.08 -0.18 20 1 -0.00 -0.00 -0.08 -0.00 0.00 -0.12 -0.00 -0.00 -0.17 21 1 0.23 -0.31 -0.11 0.27 -0.36 -0.13 0.07 -0.10 -0.04 22 1 -0.24 0.31 -0.12 -0.28 0.37 -0.14 -0.08 0.10 -0.04 23 1 0.00 -0.01 -0.20 0.00 -0.01 -0.23 0.00 -0.00 -0.06 31 32 33 A A A Frequencies -- 1161.5269 1177.2915 1272.5158 Red. masses -- 1.6821 1.8125 2.7421 Frc consts -- 1.3371 1.4801 2.6161 IR Inten -- 2.9716 7.5647 31.2471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.00 -0.00 -0.04 0.00 -0.02 -0.02 -0.00 2 6 0.03 -0.14 0.00 -0.01 0.10 0.00 0.04 0.13 0.00 3 6 0.01 -0.01 0.00 -0.02 -0.08 0.00 -0.07 -0.05 0.00 4 6 0.00 0.03 0.00 -0.13 0.01 -0.00 0.13 -0.01 0.00 5 6 -0.01 -0.02 -0.00 -0.03 0.08 0.00 -0.07 0.05 0.00 6 6 -0.03 -0.13 -0.00 -0.00 -0.11 0.00 0.03 -0.12 0.00 7 6 -0.00 -0.01 -0.00 0.08 0.00 -0.00 0.26 -0.00 -0.01 8 7 0.00 0.09 0.00 -0.05 0.00 0.00 -0.13 -0.00 0.01 9 1 0.57 -0.16 0.11 -0.07 0.01 -0.01 -0.22 0.03 -0.02 10 1 -0.56 -0.16 -0.11 -0.10 -0.01 -0.01 -0.22 -0.03 -0.02 11 6 0.01 0.07 -0.00 -0.01 0.05 0.00 -0.02 0.02 -0.00 12 1 0.11 0.15 0.02 0.12 0.16 0.00 0.13 0.14 0.00 13 1 0.05 0.00 0.02 0.04 -0.00 0.02 0.06 0.03 0.04 14 1 0.04 0.02 -0.02 0.04 -0.00 -0.02 0.06 0.02 -0.05 15 1 0.22 0.11 0.00 0.51 0.39 0.00 -0.49 -0.19 -0.00 16 6 -0.00 -0.01 -0.00 0.07 -0.00 0.00 -0.03 0.00 0.00 17 1 0.04 0.01 -0.00 0.12 0.01 -0.00 -0.12 -0.03 -0.00 18 1 -0.02 0.02 0.01 0.08 -0.01 0.00 -0.09 0.03 -0.01 19 1 -0.02 0.02 -0.01 0.08 -0.01 -0.00 -0.09 0.03 0.01 20 1 -0.24 0.13 -0.00 0.50 -0.39 0.00 -0.54 0.22 -0.00 21 1 -0.04 0.02 0.02 0.03 -0.01 -0.02 0.06 -0.01 -0.05 22 1 -0.05 0.00 -0.02 0.03 -0.01 0.02 0.07 -0.01 0.05 23 1 -0.12 0.16 -0.02 0.11 -0.14 0.00 0.14 -0.15 0.00 34 35 36 A A A Frequencies -- 1295.7009 1321.2241 1342.2663 Red. masses -- 1.6054 4.8962 3.5735 Frc consts -- 1.5880 5.0358 3.7934 IR Inten -- 5.1106 17.3763 3.5747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.00 0.06 -0.06 0.00 0.04 -0.02 -0.00 2 6 0.11 0.05 0.00 -0.18 0.25 -0.00 -0.15 -0.02 -0.00 3 6 -0.03 -0.01 -0.00 -0.00 0.08 -0.00 0.17 -0.11 0.00 4 6 0.02 -0.09 0.00 0.30 -0.04 0.00 0.08 0.19 0.00 5 6 0.03 -0.02 0.00 0.08 0.00 -0.00 -0.14 -0.13 -0.00 6 6 -0.14 0.01 -0.00 -0.19 -0.21 -0.00 0.06 -0.13 0.00 7 6 -0.02 0.03 0.00 -0.18 -0.09 0.01 -0.04 0.24 0.00 8 7 0.01 -0.03 -0.00 0.09 0.03 -0.01 0.02 -0.07 -0.00 9 1 -0.12 0.03 -0.02 0.30 -0.04 0.08 -0.36 0.11 -0.08 10 1 0.15 0.03 0.03 -0.05 -0.05 0.01 0.42 0.10 0.10 11 6 0.05 -0.01 0.00 0.06 0.07 0.00 -0.01 0.01 0.00 12 1 -0.04 -0.07 -0.01 0.07 0.09 0.01 0.15 0.15 -0.01 13 1 -0.05 0.14 -0.04 0.01 0.13 -0.01 0.07 0.08 0.06 14 1 -0.04 0.13 0.05 0.01 0.15 0.02 0.07 0.06 -0.06 15 1 0.61 0.30 0.00 -0.04 -0.10 0.00 0.37 0.15 0.00 16 6 -0.01 0.03 -0.00 -0.08 0.00 -0.00 -0.03 -0.04 -0.00 17 1 -0.09 -0.01 0.00 -0.22 -0.04 0.00 0.08 0.01 0.00 18 1 0.04 -0.06 -0.03 -0.17 0.02 -0.03 -0.09 0.10 0.05 19 1 0.04 -0.06 0.03 -0.17 0.02 0.03 -0.09 0.10 -0.05 20 1 -0.52 0.27 0.00 0.47 -0.15 0.00 -0.29 0.16 -0.00 21 1 0.04 0.10 -0.04 0.03 -0.21 0.01 -0.07 -0.03 0.07 22 1 0.05 0.11 0.04 0.02 -0.20 -0.00 -0.06 -0.00 -0.06 23 1 0.05 -0.08 0.01 0.13 -0.14 -0.01 -0.10 0.09 0.01 37 38 39 A A A Frequencies -- 1414.3513 1414.8818 1416.7066 Red. masses -- 1.2508 1.2520 1.2920 Frc consts -- 1.4741 1.4767 1.5279 IR Inten -- 0.2168 1.1218 0.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.03 -0.05 0.00 0.04 -0.08 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.04 0.00 3 6 -0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 4 6 -0.02 -0.01 -0.00 0.00 -0.02 0.00 0.02 -0.00 0.00 5 6 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.03 0.00 7 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 8 7 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 9 1 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 10 1 -0.00 0.01 -0.01 -0.04 -0.01 -0.00 0.00 0.01 -0.00 11 6 0.02 0.03 0.00 -0.06 -0.11 -0.00 0.03 0.06 0.00 12 1 -0.10 -0.07 -0.00 0.39 0.28 0.01 -0.17 -0.12 -0.00 13 1 -0.04 -0.12 -0.05 0.17 0.43 0.21 -0.06 -0.20 -0.09 14 1 -0.04 -0.12 0.05 0.16 0.46 -0.20 -0.06 -0.21 0.08 15 1 -0.01 -0.00 0.00 -0.04 -0.03 -0.00 -0.06 -0.02 0.00 16 6 0.10 0.01 0.00 -0.02 0.00 -0.00 -0.11 -0.01 -0.00 17 1 -0.33 -0.15 -0.00 0.08 0.04 0.00 0.36 0.17 0.00 18 1 -0.35 0.04 -0.17 0.09 -0.02 0.03 0.39 -0.05 0.18 19 1 -0.35 0.04 0.16 0.09 -0.02 -0.03 0.39 -0.04 -0.18 20 1 -0.00 -0.00 0.00 0.05 -0.03 0.00 -0.04 0.00 0.00 21 1 -0.13 0.37 0.16 -0.09 0.23 0.10 -0.08 0.29 0.11 22 1 -0.13 0.35 -0.17 -0.09 0.21 -0.11 -0.08 0.27 -0.12 23 1 -0.31 0.22 -0.01 -0.19 0.14 -0.01 -0.24 0.16 -0.01 40 41 42 A A A Frequencies -- 1449.1585 1473.0350 1486.4811 Red. masses -- 2.4479 1.6116 1.0434 Frc consts -- 3.0288 2.0604 1.3583 IR Inten -- 1.5872 22.8066 5.5778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.05 0.03 -0.00 0.00 0.00 -0.01 2 6 0.14 -0.03 0.00 -0.08 -0.07 0.00 0.00 -0.00 -0.00 3 6 -0.10 -0.06 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 4 6 -0.01 0.21 -0.00 0.06 -0.00 0.00 0.00 -0.00 -0.02 5 6 0.11 -0.06 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 6 6 -0.15 -0.03 0.00 -0.08 0.07 0.00 -0.00 -0.00 0.00 7 6 0.00 0.04 -0.00 0.14 0.00 -0.01 0.00 0.00 -0.00 8 7 0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.09 0.01 -0.02 -0.13 0.05 -0.00 0.00 -0.00 0.00 10 1 0.08 0.01 0.02 -0.12 -0.05 -0.00 -0.00 0.00 -0.00 11 6 0.05 -0.00 0.00 0.05 -0.03 -0.00 -0.00 -0.00 0.01 12 1 0.08 0.04 -0.02 0.14 0.06 -0.01 -0.00 0.00 -0.12 13 1 -0.17 0.12 -0.12 -0.35 0.08 -0.26 -0.03 0.08 -0.00 14 1 -0.15 0.09 0.13 -0.34 0.05 0.27 0.03 -0.07 -0.01 15 1 -0.21 -0.26 -0.00 0.17 0.06 -0.00 -0.00 -0.00 0.01 16 6 0.01 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 -0.05 17 1 -0.10 -0.10 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.69 18 1 -0.01 0.37 0.24 0.01 -0.02 0.00 -0.31 0.37 0.05 19 1 -0.01 0.37 -0.24 0.01 -0.01 -0.00 0.30 -0.37 0.05 20 1 0.21 -0.26 0.00 0.18 -0.07 -0.00 0.00 -0.00 -0.01 21 1 0.14 0.09 -0.12 -0.34 -0.05 0.28 -0.04 -0.07 0.02 22 1 0.15 0.12 0.12 -0.35 -0.08 -0.26 0.02 0.07 0.00 23 1 -0.08 0.04 0.02 0.14 -0.06 -0.01 0.00 0.00 0.11 43 44 45 A A A Frequencies -- 1487.2004 1488.4425 1499.2668 Red. masses -- 1.0434 1.0431 1.0570 Frc consts -- 1.3598 1.3615 1.3999 IR Inten -- 15.6316 0.3955 0.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 -0.00 -0.00 0.04 0.02 0.02 0.00 2 6 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.02 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 0.01 10 1 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 -0.01 11 6 0.00 0.00 -0.04 0.00 -0.00 -0.04 -0.02 0.01 -0.00 12 1 0.01 -0.01 0.50 0.02 -0.00 0.49 -0.18 -0.13 0.02 13 1 0.12 -0.32 0.02 0.10 -0.32 0.01 0.25 -0.07 0.17 14 1 -0.14 0.32 0.06 -0.16 0.32 0.07 0.24 -0.04 -0.18 15 1 -0.01 -0.00 0.01 0.00 0.00 0.01 0.07 0.05 0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 17 1 0.00 0.00 0.00 -0.01 -0.00 0.17 -0.30 -0.14 0.00 18 1 0.00 -0.00 -0.00 -0.07 0.10 0.02 0.11 0.35 0.26 19 1 -0.00 -0.00 0.00 0.07 -0.08 0.00 0.11 0.35 -0.26 20 1 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.00 21 1 -0.15 -0.32 0.06 0.15 0.31 -0.07 -0.24 -0.04 0.18 22 1 0.12 0.33 0.02 -0.10 -0.31 -0.01 -0.25 -0.07 -0.17 23 1 0.01 0.01 0.51 -0.02 -0.00 -0.48 0.17 -0.12 -0.02 46 47 48 A A A Frequencies -- 1512.6013 1525.0703 1626.8791 Red. masses -- 1.2869 1.6989 6.2932 Frc consts -- 1.7348 2.3281 9.8137 IR Inten -- 19.3971 80.2122 0.5345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 0.00 2 6 -0.07 0.01 -0.00 -0.08 -0.08 -0.00 0.01 -0.24 0.00 3 6 0.04 0.02 0.00 -0.04 0.05 -0.00 -0.14 0.19 -0.00 4 6 0.00 -0.08 -0.00 0.10 0.00 0.00 -0.00 -0.29 0.00 5 6 -0.05 0.01 -0.00 -0.04 -0.05 -0.00 0.12 0.19 0.00 6 6 0.07 0.02 0.00 -0.08 0.07 -0.00 0.02 -0.25 -0.00 7 6 0.00 -0.04 -0.00 0.13 0.01 -0.00 -0.01 0.39 0.00 8 7 -0.00 0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.07 0.00 9 1 0.06 -0.02 0.01 -0.05 -0.00 -0.02 -0.26 0.04 -0.07 10 1 -0.06 -0.01 -0.01 -0.03 0.00 -0.02 0.33 0.09 0.06 11 6 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.03 -0.00 12 1 0.19 0.14 -0.03 -0.28 -0.23 0.02 0.07 0.08 0.01 13 1 -0.27 0.06 -0.18 0.30 -0.08 0.19 -0.01 -0.02 -0.01 14 1 -0.26 0.01 0.19 0.29 -0.04 -0.20 -0.02 -0.01 0.01 15 1 0.09 0.10 0.00 0.26 0.11 0.00 -0.31 -0.06 -0.00 16 6 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.02 -0.00 17 1 -0.29 -0.12 -0.00 -0.00 0.01 0.00 -0.21 -0.06 -0.00 18 1 0.11 0.29 0.22 -0.02 -0.02 -0.01 0.10 0.08 0.08 19 1 0.11 0.29 -0.22 -0.02 -0.02 0.01 0.10 0.08 -0.08 20 1 -0.04 0.08 0.00 0.28 -0.12 0.00 0.33 -0.08 0.00 21 1 0.26 0.01 -0.19 0.28 0.04 -0.20 -0.01 -0.01 0.01 22 1 0.28 0.07 0.18 0.29 0.08 0.19 -0.02 -0.02 -0.01 23 1 -0.20 0.15 0.03 -0.28 0.23 0.02 -0.04 0.06 -0.01 49 50 51 A A A Frequencies -- 1644.8656 1663.8724 2995.5067 Red. masses -- 2.3931 1.5437 1.0455 Frc consts -- 3.8148 2.5179 5.5274 IR Inten -- 11.6986 62.9361 43.5937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.01 0.01 2 6 -0.14 -0.00 0.00 -0.08 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.16 -0.06 0.00 0.09 -0.03 -0.00 0.00 -0.00 0.00 4 6 -0.13 -0.02 -0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 5 6 0.17 0.07 0.00 0.08 0.03 -0.00 -0.00 -0.00 -0.00 6 6 -0.13 -0.01 0.00 -0.08 0.00 -0.00 0.00 0.00 -0.00 7 6 0.05 0.01 -0.01 0.07 -0.00 0.02 0.00 -0.00 0.00 8 7 0.07 -0.00 -0.01 -0.09 0.00 0.02 -0.00 0.00 -0.00 9 1 -0.45 0.33 0.16 0.50 -0.40 -0.21 -0.00 -0.00 0.00 10 1 -0.44 -0.33 0.16 0.51 0.39 -0.21 0.00 -0.00 0.00 11 6 0.01 0.01 -0.00 0.01 -0.00 0.00 0.04 0.02 -0.02 12 1 -0.08 -0.07 0.00 -0.01 -0.01 -0.00 0.17 -0.19 -0.01 13 1 0.08 0.00 0.05 0.00 0.03 0.01 -0.43 -0.07 0.63 14 1 0.08 0.00 -0.05 0.01 0.03 -0.00 -0.24 -0.02 -0.35 15 1 -0.22 -0.14 -0.00 -0.11 -0.07 0.00 -0.00 0.01 -0.00 16 6 0.02 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.04 0.01 0.02 0.02 0.00 0.01 -0.00 -0.00 0.00 19 1 0.04 0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 20 1 -0.22 0.16 -0.00 -0.11 0.08 0.00 0.00 0.00 0.00 21 1 0.08 -0.01 -0.05 0.01 -0.04 -0.00 0.11 -0.01 0.15 22 1 0.09 -0.00 0.05 0.00 -0.03 0.01 0.19 -0.03 -0.28 23 1 -0.09 0.08 0.00 -0.01 0.02 -0.00 -0.08 -0.08 0.01 52 53 54 A A A Frequencies -- 2996.6776 3016.2322 3037.9850 Red. masses -- 1.0455 1.0372 1.0941 Frc consts -- 5.5318 5.5596 5.9497 IR Inten -- 44.8183 48.6505 19.9734 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 10 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.09 12 1 0.07 -0.08 -0.01 0.00 -0.00 -0.00 -0.10 0.12 -0.02 13 1 -0.19 -0.03 0.28 -0.01 -0.00 0.01 -0.29 -0.05 0.39 14 1 -0.11 -0.01 -0.15 -0.00 -0.00 -0.00 0.51 0.05 0.67 15 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.00 0.00 0.00 17 1 -0.00 0.01 0.00 0.14 -0.39 -0.00 -0.00 0.00 0.00 18 1 -0.00 -0.01 0.01 0.22 0.30 -0.52 -0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.01 0.22 0.30 0.53 -0.00 -0.00 -0.00 20 1 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.24 0.02 -0.34 -0.00 0.00 -0.00 -0.03 0.00 -0.04 22 1 -0.43 0.08 0.63 -0.01 0.00 0.01 0.02 -0.00 -0.02 23 1 0.17 0.19 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 55 56 57 A A A Frequencies -- 3039.1742 3058.5542 3090.6909 Red. masses -- 1.0941 1.1005 1.0994 Frc consts -- 5.9541 6.0656 6.1876 IR Inten -- 23.4515 20.3721 17.6316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.09 0.00 17 1 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.32 0.85 0.00 18 1 -0.00 -0.00 0.00 -0.26 -0.35 0.56 0.11 0.12 -0.24 19 1 -0.00 -0.00 -0.00 0.25 0.34 0.56 0.10 0.11 0.24 20 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 21 1 0.52 -0.05 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.29 0.05 0.39 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.11 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3099.9177 3100.3361 3140.0928 Red. masses -- 1.0960 1.0961 1.0892 Frc consts -- 6.2054 6.2072 6.3275 IR Inten -- 16.4992 11.7169 25.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 -0.06 -0.05 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.07 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 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 -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 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.06 -0.05 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 12 1 -0.57 0.69 0.02 0.20 -0.24 -0.01 -0.01 0.01 0.00 13 1 -0.07 -0.02 0.12 0.02 0.01 -0.04 -0.00 0.00 0.00 14 1 -0.13 -0.03 -0.20 0.05 0.01 0.07 -0.00 0.00 -0.00 15 1 0.03 -0.05 -0.00 -0.01 0.02 0.00 -0.10 0.18 0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 20 1 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.48 0.84 -0.00 21 1 0.05 -0.01 0.07 0.14 -0.03 0.20 0.01 0.00 0.01 22 1 0.02 -0.01 -0.04 0.07 -0.03 -0.12 0.00 0.00 -0.01 23 1 0.21 0.24 -0.01 0.58 0.68 -0.02 0.04 0.06 -0.00 61 62 63 A A A Frequencies -- 3144.6956 3559.8367 3651.0578 Red. masses -- 1.0894 1.0475 1.0977 Frc consts -- 6.3471 7.8209 8.6216 IR Inten -- 17.6065 7.6228 16.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.01 0.02 -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 0.04 -0.07 -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 7 0.00 -0.00 0.00 -0.05 -0.00 0.03 -0.00 -0.08 -0.00 9 1 0.00 0.00 -0.00 0.31 0.60 -0.22 0.31 0.58 -0.25 10 1 0.00 -0.00 -0.00 0.30 -0.59 -0.23 -0.31 0.58 0.25 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.04 0.05 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 0.01 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.47 0.85 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.10 -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 23 1 -0.01 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 135.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1037.702060 1434.761219 2437.263135 X 0.999993 0.000530 -0.003834 Y -0.000530 1.000000 0.000027 Z 0.003834 -0.000025 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08347 0.06037 0.03554 Rotational constants (GHZ): 1.73917 1.25787 0.74048 1 imaginary frequencies ignored. Zero-point vibrational energy 522604.3 (Joules/Mol) 124.90542 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.81 244.62 257.34 281.51 324.63 (Kelvin) 393.05 423.17 448.41 498.91 503.27 668.43 730.30 735.57 821.18 822.79 826.52 903.19 1087.64 1125.56 1257.83 1292.44 1328.51 1403.52 1471.72 1474.69 1486.76 1522.59 1526.84 1530.15 1671.18 1693.86 1830.87 1864.22 1900.95 1931.22 2034.94 2035.70 2038.32 2085.02 2119.37 2138.71 2139.75 2141.54 2157.11 2176.30 2194.24 2340.72 2366.59 2393.94 4309.87 4311.55 4339.69 4370.98 4372.69 4400.58 4446.81 4460.09 4460.69 4517.89 4524.52 5121.81 5253.06 Zero-point correction= 0.199049 (Hartree/Particle) Thermal correction to Energy= 0.208962 Thermal correction to Enthalpy= 0.209906 Thermal correction to Gibbs Free Energy= 0.164898 Sum of electronic and zero-point Energies= -405.479923 Sum of electronic and thermal Energies= -405.470010 Sum of electronic and thermal Enthalpies= -405.469066 Sum of electronic and thermal Free Energies= -405.514074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.126 38.938 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.674 Vibrational 129.348 32.977 24.438 Vibration 1 0.609 1.932 3.088 Vibration 2 0.625 1.879 2.435 Vibration 3 0.629 1.868 2.340 Vibration 4 0.636 1.846 2.174 Vibration 5 0.650 1.802 1.913 Vibration 6 0.676 1.723 1.576 Vibration 7 0.689 1.685 1.450 Vibration 8 0.700 1.651 1.353 Vibration 9 0.725 1.582 1.181 Vibration 10 0.727 1.576 1.167 Vibration 11 0.822 1.329 0.753 Vibration 12 0.863 1.233 0.639 Vibration 13 0.866 1.225 0.631 Vibration 14 0.927 1.095 0.503 Vibration 15 0.928 1.092 0.501 Vibration 16 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.141923D-75 -75.847948 -174.646355 Total V=0 0.510938D+16 15.708368 36.169854 Vib (Bot) 0.337185D-89 -89.472131 -206.017196 Vib (Bot) 1 0.169136D+01 0.228236 0.525534 Vib (Bot) 2 0.118532D+01 0.073835 0.170010 Vib (Bot) 3 0.112338D+01 0.050528 0.116346 Vib (Bot) 4 0.102076D+01 0.008922 0.020543 Vib (Bot) 5 0.874598D+00 -0.058191 -0.133991 Vib (Bot) 6 0.706282D+00 -0.151022 -0.347741 Vib (Bot) 7 0.648728D+00 -0.187937 -0.432741 Vib (Bot) 8 0.606134D+00 -0.217432 -0.500655 Vib (Bot) 9 0.533176D+00 -0.273129 -0.628903 Vib (Bot) 10 0.527529D+00 -0.277754 -0.639551 Vib (Bot) 11 0.364717D+00 -0.438044 -1.008634 Vib (Bot) 12 0.321611D+00 -0.492669 -1.134411 Vib (Bot) 13 0.318252D+00 -0.497229 -1.144913 Vib (Bot) 14 0.269457D+00 -0.569511 -1.311347 Vib (Bot) 15 0.268631D+00 -0.570844 -1.314417 Vib (Bot) 16 0.266733D+00 -0.573923 -1.321506 Vib (V=0) 0.121391D+03 2.084185 4.799013 Vib (V=0) 1 0.226372D+01 0.354822 0.817009 Vib (V=0) 2 0.178646D+01 0.251993 0.580235 Vib (V=0) 3 0.172963D+01 0.237953 0.547908 Vib (V=0) 4 0.163664D+01 0.213952 0.492643 Vib (V=0) 5 0.150743D+01 0.178238 0.410409 Vib (V=0) 6 0.136535D+01 0.135245 0.311412 Vib (V=0) 7 0.131905D+01 0.120262 0.276914 Vib (V=0) 8 0.128575D+01 0.109155 0.251340 Vib (V=0) 9 0.123094D+01 0.090238 0.207780 Vib (V=0) 10 0.122683D+01 0.088786 0.204437 Vib (V=0) 11 0.111888D+01 0.048785 0.112332 Vib (V=0) 12 0.109450D+01 0.039217 0.090300 Vib (V=0) 13 0.109269D+01 0.038498 0.088645 Vib (V=0) 14 0.106799D+01 0.028565 0.065774 Vib (V=0) 15 0.106759D+01 0.028406 0.065407 Vib (V=0) 16 0.106670D+01 0.028041 0.064568 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617249D+08 7.790460 17.938197 Rotational 0.681904D+06 5.833723 13.432644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011917 -0.000003136 0.000015089 2 6 -0.000028321 -0.000001888 -0.000006291 3 6 0.000001118 -0.000005523 -0.000013638 4 6 -0.000005877 0.000004904 0.000017674 5 6 0.000016853 0.000000353 0.000004976 6 6 -0.000001782 0.000001740 -0.000017234 7 6 0.000013094 0.000008022 0.000017129 8 7 -0.000012033 -0.000004990 -0.000006515 9 1 0.000013788 -0.000003832 -0.000008669 10 1 -0.000000923 0.000001351 0.000003734 11 6 -0.000003393 0.000001700 0.000004591 12 1 -0.000000124 -0.000004610 0.000000604 13 1 0.000004141 0.000001147 -0.000000645 14 1 0.000000152 0.000000721 0.000001950 15 1 -0.000003532 -0.000000164 0.000000655 16 6 0.000000074 -0.000001033 -0.000003002 17 1 0.000000443 -0.000000459 0.000000942 18 1 -0.000001757 0.000000850 -0.000001035 19 1 -0.000000323 0.000000688 0.000000928 20 1 -0.000000275 0.000000680 0.000002687 21 1 0.000000983 0.000004673 -0.000008007 22 1 -0.000004068 -0.000000888 -0.000005548 23 1 -0.000000154 -0.000000307 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028321 RMS 0.000007340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018454 RMS 0.000004656 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00004 0.00224 0.00232 0.00538 0.01512 Eigenvalues --- 0.01551 0.01623 0.01816 0.01836 0.01897 Eigenvalues --- 0.02101 0.02474 0.02541 0.02758 0.05741 Eigenvalues --- 0.05766 0.05782 0.05874 0.05918 0.05938 Eigenvalues --- 0.11776 0.11903 0.11998 0.12109 0.12537 Eigenvalues --- 0.13227 0.13947 0.14123 0.14437 0.14450 Eigenvalues --- 0.14515 0.14626 0.15644 0.18195 0.19253 Eigenvalues --- 0.19602 0.19743 0.20691 0.21766 0.22840 Eigenvalues --- 0.30218 0.30382 0.30956 0.32044 0.32075 Eigenvalues --- 0.32546 0.32937 0.33154 0.33246 0.33803 Eigenvalues --- 0.34141 0.34256 0.34277 0.35033 0.35196 Eigenvalues --- 0.37438 0.42079 0.44145 0.45902 0.46057 Eigenvalues --- 0.46629 0.47442 0.50082 Eigenvalue 1 is -4.32D-05 should be greater than 0.000000 Eigenvector: D27 D28 D26 D24 D25 1 0.42253 0.42253 0.41649 0.39538 0.39538 D23 D18 D22 D16 D21 1 0.38934 0.03517 -0.03507 0.03237 -0.03236 Angle between quadratic step and forces= 87.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460064 RMS(Int)= 0.00003039 Iteration 2 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84748 -0.00000 0.00000 -0.00002 -0.00002 2.84746 R2 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06925 R3 2.07293 0.00000 0.00000 0.00001 0.00001 2.07294 R4 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R5 2.62819 0.00000 0.00000 0.00001 0.00001 2.62820 R6 2.65921 -0.00001 0.00000 -0.00003 -0.00003 2.65918 R7 2.63563 0.00001 0.00000 0.00003 0.00003 2.63566 R8 2.05259 -0.00000 0.00000 -0.00001 -0.00001 2.05258 R9 2.62977 -0.00001 0.00000 -0.00003 -0.00003 2.62974 R10 2.85170 -0.00000 0.00000 -0.00001 -0.00001 2.85169 R11 2.63408 0.00001 0.00000 0.00003 0.00003 2.63411 R12 2.05182 0.00000 0.00000 -0.00000 -0.00000 2.05182 R13 2.65324 -0.00000 0.00000 -0.00003 -0.00003 2.65321 R14 2.84740 0.00000 0.00000 0.00002 0.00002 2.84742 R15 2.65409 0.00000 0.00000 0.00005 0.00005 2.65414 R16 1.90742 -0.00002 0.00000 -0.00003 -0.00003 1.90739 R17 1.90736 -0.00000 0.00000 0.00000 0.00000 1.90736 R18 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 R20 2.06940 -0.00000 0.00000 -0.00001 -0.00001 2.06939 R21 2.06246 0.00000 0.00000 0.00000 0.00000 2.06247 R22 2.06734 -0.00000 0.00000 -0.00011 -0.00011 2.06723 R23 2.06747 0.00000 0.00000 0.00010 0.00010 2.06757 A1 1.94871 0.00001 0.00000 0.00010 0.00010 1.94882 A2 1.95513 0.00000 0.00000 0.00003 0.00003 1.95516 A3 1.93507 -0.00000 0.00000 -0.00002 -0.00002 1.93505 A4 1.86957 -0.00001 0.00000 -0.00009 -0.00009 1.86949 A5 1.88126 -0.00000 0.00000 -0.00002 -0.00002 1.88124 A6 1.87014 -0.00000 0.00000 -0.00001 -0.00001 1.87013 A7 2.10758 -0.00001 0.00000 -0.00008 -0.00008 2.10750 A8 2.09937 0.00002 0.00000 0.00010 0.00010 2.09947 A9 2.07622 -0.00000 0.00000 -0.00002 -0.00002 2.07620 A10 2.13561 0.00000 0.00000 0.00002 0.00002 2.13563 A11 2.06637 0.00000 0.00000 0.00002 0.00002 2.06639 A12 2.08120 -0.00000 0.00000 -0.00003 -0.00003 2.08117 A13 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A14 2.11213 -0.00000 0.00000 -0.00003 -0.00003 2.11210 A15 2.12174 0.00000 0.00000 0.00003 0.00003 2.12177 A16 2.13617 -0.00000 0.00000 -0.00002 -0.00002 2.13614 A17 2.08043 0.00001 0.00000 0.00005 0.00005 2.08048 A18 2.06659 -0.00000 0.00000 -0.00002 -0.00002 2.06656 A19 2.07574 0.00000 0.00000 0.00002 0.00002 2.07577 A20 2.10654 -0.00001 0.00000 -0.00004 -0.00004 2.10650 A21 2.10088 0.00001 0.00000 0.00002 0.00002 2.10090 A22 2.09328 0.00000 0.00000 0.00001 0.00001 2.09329 A23 2.09312 -0.00001 0.00000 -0.00006 -0.00006 2.09307 A24 2.09535 0.00001 0.00000 0.00003 0.00003 2.09538 A25 2.00741 -0.00000 0.00000 -0.00007 -0.00007 2.00734 A26 2.00783 0.00000 0.00000 -0.00007 -0.00007 2.00776 A27 1.93866 -0.00000 0.00000 -0.00008 -0.00008 1.93858 A28 1.93515 -0.00000 0.00000 -0.00001 -0.00001 1.93515 A29 1.95549 -0.00000 0.00000 -0.00005 -0.00005 1.95544 A30 1.94917 0.00000 0.00000 0.00003 0.00003 1.94919 A31 1.86985 0.00000 0.00000 0.00003 0.00003 1.86988 A32 1.88078 -0.00000 0.00000 -0.00003 -0.00003 1.88075 A33 1.86938 0.00000 0.00000 0.00003 0.00003 1.86941 A34 1.94059 0.00000 0.00000 0.00002 0.00002 1.94061 A35 1.94685 -0.00000 0.00000 -0.00002 -0.00002 1.94683 A36 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 A37 1.87802 0.00000 0.00000 0.00017 0.00017 1.87819 A38 1.87799 -0.00000 0.00000 -0.00017 -0.00017 1.87782 A39 1.86983 0.00000 0.00000 0.00001 0.00001 1.86984 D1 2.11538 0.00000 0.00000 -0.00031 -0.00031 2.11507 D2 -1.01965 -0.00000 0.00000 -0.00019 -0.00019 -1.01984 D3 -2.07088 -0.00000 0.00000 -0.00033 -0.00033 -2.07121 D4 1.07727 -0.00000 0.00000 -0.00021 -0.00021 1.07706 D5 0.01735 -0.00000 0.00000 -0.00034 -0.00034 0.01701 D6 -3.11768 -0.00000 0.00000 -0.00022 -0.00022 -3.11791 D7 -3.13221 -0.00000 0.00000 0.00004 0.00004 -3.13217 D8 0.00712 -0.00000 0.00000 -0.00002 -0.00002 0.00710 D9 0.00291 -0.00000 0.00000 -0.00008 -0.00008 0.00283 D10 -3.14095 0.00000 0.00000 -0.00014 -0.00014 -3.14109 D11 3.12712 0.00000 0.00000 -0.00022 -0.00022 3.12690 D12 0.04305 0.00000 0.00000 0.00008 0.00008 0.04313 D13 -0.00803 0.00000 0.00000 -0.00010 -0.00010 -0.00813 D14 -3.09209 0.00000 0.00000 0.00019 0.00019 -3.09190 D15 0.00219 0.00000 0.00000 0.00025 0.00025 0.00243 D16 3.14152 -0.00000 0.00000 0.00111 0.00111 -3.14056 D17 -3.13712 -0.00000 0.00000 0.00031 0.00031 -3.13681 D18 0.00221 -0.00000 0.00000 0.00117 0.00117 0.00338 D19 -0.00225 -0.00000 0.00000 -0.00023 -0.00023 -0.00249 D20 3.13737 -0.00000 0.00000 -0.00034 -0.00034 3.13702 D21 -3.14157 0.00000 0.00000 -0.00110 -0.00110 3.14051 D22 -0.00195 0.00000 0.00000 -0.00121 -0.00121 -0.00316 D23 -3.13615 0.00000 0.00000 0.01396 0.01396 -3.12218 D24 -1.03972 0.00000 0.00000 0.01417 0.01417 -1.02555 D25 1.05060 0.00000 0.00000 0.01417 0.01417 1.06477 D26 0.00309 0.00000 0.00000 0.01486 0.01486 0.01795 D27 2.09952 0.00000 0.00000 0.01507 0.01507 2.11459 D28 -2.09335 -0.00000 0.00000 0.01507 0.01507 -2.07828 D29 -0.00279 0.00000 0.00000 0.00006 0.00006 -0.00273 D30 3.13225 0.00000 0.00000 -0.00008 -0.00008 3.13217 D31 3.14076 0.00000 0.00000 0.00017 0.00017 3.14093 D32 -0.00739 0.00000 0.00000 0.00003 0.00003 -0.00735 D33 0.00797 -0.00000 0.00000 0.00011 0.00011 0.00808 D34 3.09196 -0.00000 0.00000 -0.00019 -0.00019 3.09177 D35 -3.12709 -0.00000 0.00000 0.00025 0.00025 -3.12684 D36 -0.04310 -0.00000 0.00000 -0.00005 -0.00005 -0.04315 D37 -0.01457 -0.00000 0.00000 -0.00069 -0.00069 -0.01526 D38 2.07359 -0.00000 0.00000 -0.00069 -0.00069 2.07290 D39 -2.11236 -0.00000 0.00000 -0.00066 -0.00066 -2.11302 D40 3.12037 -0.00000 0.00000 -0.00083 -0.00083 3.11955 D41 -1.07466 -0.00000 0.00000 -0.00083 -0.00083 -1.07548 D42 1.02258 -0.00000 0.00000 -0.00080 -0.00080 1.02178 D43 -2.74563 0.00000 0.00000 0.00003 0.00003 -2.74560 D44 -0.45929 -0.00000 0.00000 -0.00024 -0.00024 -0.45953 D45 0.45356 0.00000 0.00000 0.00033 0.00033 0.45389 D46 2.73990 -0.00000 0.00000 0.00006 0.00006 2.73996 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.025384 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-9.441937D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,21) 1.095 -DE/DX = 0.0 ! ! R3 R(1,22) 1.097 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3908 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4072 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3947 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0862 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,16) 1.509 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,11) 1.5068 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4045 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0093 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0093 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R19 R(11,13) 1.097 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0951 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0914 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0939 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.6589 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0225 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.8703 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.1137 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.787 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.1504 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7507 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2907 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9575 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3626 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.3951 -DE/DX = 0.0 ! ! A12 A(4,3,20) 119.2422 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.417 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0143 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.5686 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.3919 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.2026 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.4053 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9327 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.6934 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.3728 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.9365 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9239 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0565 -DE/DX = 0.0 ! ! A25 A(7,8,9) 115.0119 -DE/DX = 0.0 ! ! A26 A(7,8,10) 115.0364 -DE/DX = 0.0 ! ! A27 A(9,8,10) 111.0725 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8757 -DE/DX = 0.0 ! ! A29 A(6,11,13) 112.0387 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.6805 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.1361 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.7592 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.1094 -DE/DX = 0.0 ! ! A34 A(4,16,17) 111.1886 -DE/DX = 0.0 ! ! A35 A(4,16,18) 111.5451 -DE/DX = 0.0 ! ! A36 A(4,16,19) 111.5506 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.6124 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.591 -DE/DX = 0.0 ! ! A39 A(18,16,19) 107.1337 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 121.1846 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) -58.4326 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -118.6718 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) 61.711 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 0.9744 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -178.6428 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.46 -DE/DX = 0.0 ! ! D8 D(1,2,3,20) 0.4065 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1622 -DE/DX = 0.0 ! ! D10 D(7,2,3,20) -179.9712 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.158 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.4712 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.466 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -177.1528 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1393 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -179.9408 -DE/DX = 0.0 ! ! D17 D(20,3,4,5) -179.7261 -DE/DX = 0.0 ! ! D18 D(20,3,4,16) 0.1937 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1425 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) 179.7381 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) 179.9381 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) -0.1813 -DE/DX = 0.0 ! ! D23 D(3,4,16,17) -178.888 -DE/DX = 0.0 ! ! D24 D(3,4,16,18) -58.7595 -DE/DX = 0.0 ! ! D25 D(3,4,16,19) 61.0069 -DE/DX = 0.0 ! ! D26 D(5,4,16,17) 1.0285 -DE/DX = 0.0 ! ! D27 D(5,4,16,18) 121.157 -DE/DX = 0.0 ! ! D28 D(5,4,16,19) -119.0766 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.1564 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.4602 -DE/DX = 0.0 ! ! D31 D(15,5,6,7) 179.9621 -DE/DX = 0.0 ! ! D32 D(15,5,6,11) -0.4213 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.4629 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.1453 -DE/DX = 0.0 ! ! D35 D(11,6,7,2) -179.1549 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) -2.4725 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.8742 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 118.7683 -DE/DX = 0.0 ! ! D39 D(5,6,11,14) -121.0672 -DE/DX = 0.0 ! ! D40 D(7,6,11,12) 178.7368 -DE/DX = 0.0 ! ! D41 D(7,6,11,13) -61.6207 -DE/DX = 0.0 ! ! D42 D(7,6,11,14) 58.5438 -DE/DX = 0.0 ! ! D43 D(2,7,8,9) -157.3111 -DE/DX = 0.0 ! ! D44 D(2,7,8,10) -26.329 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 26.006 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 156.9882 -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 0.552094D+00 0.140328D+01 0.468085D+01 x -0.362653D+00 -0.921772D+00 -0.307470D+01 y 0.359057D+00 0.912632D+00 0.304421D+01 z -0.210639D+00 -0.535390D+00 -0.178587D+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 0.118821D+03 0.176074D+02 0.195909D+02 aniso 0.661357D+02 0.980029D+01 0.109043D+02 xx 0.144982D+03 0.214841D+02 0.239043D+02 yx -0.197367D+01 -0.292468D+00 -0.325415D+00 yy 0.755747D+02 0.111990D+02 0.124606D+02 zx 0.554732D+01 0.822028D+00 0.914630D+00 zy -0.189935D+00 -0.281454D-01 -0.313160D-01 zz 0.135906D+03 0.201392D+02 0.224079D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09007218 0.03971717 0.02452932 6 -1.86729665 -1.86411419 -1.12656526 6 -1.11438789 -3.34635890 -3.16211854 6 -2.71363334 -5.11233125 -4.28918438 6 -5.13935880 -5.35265636 -3.30237055 6 -5.98324818 -3.91170041 -1.26524832 6 -4.32768044 -2.15683729 -0.16105916 7 -5.16645938 -0.60214493 1.81974557 1 -6.60695898 -1.31287635 2.84836555 1 -3.78908798 0.08086961 2.94862803 6 -8.63330580 -4.21521255 -0.26886906 1 -9.67184293 -5.61993132 -1.36093815 1 -8.65450274 -4.84034099 1.70757250 1 -9.69121578 -2.43884297 -0.35686972 1 -6.43246574 -6.70585730 -4.14300582 6 -1.83671414 -6.69086276 -6.49631660 1 -3.32798331 -7.95959407 -7.14454047 1 -1.27902405 -5.51089049 -8.09960876 1 -0.20095521 -7.85244558 -5.99686886 1 0.78876227 -3.10696871 -3.89276110 1 -0.87055857 1.95471261 -0.04898286 1 0.31441312 -0.37836994 2.01416391 1 1.71320694 0.05636476 -0.97153712 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.552094D+00 0.140328D+01 0.468085D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.552094D+00 0.140328D+01 0.468085D+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 0.118821D+03 0.176074D+02 0.195909D+02 aniso 0.661357D+02 0.980029D+01 0.109043D+02 xx 0.128656D+03 0.190648D+02 0.212124D+02 yx 0.107422D+02 0.159183D+01 0.177115D+01 yy 0.108942D+03 0.161435D+02 0.179621D+02 zx -0.156727D+02 -0.232245D+01 -0.258408D+01 zy 0.316194D+02 0.468552D+01 0.521334D+01 zz 0.118865D+03 0.176140D+02 0.195982D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H13N1\ESSELMAN\24-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H13N mesitylamine C1\\0,1\C,-0.0478031815,-0.020879765 9,0.0126879389\C,0.0171046432,-0.0088204144,1.5180603917\C,1.241194071 2,-0.0419299163,2.1774368579\C,1.3399587897,-0.0430950754,3.5686479784 \C,0.1535327881,-0.0121691414,4.2953051492\C,-1.0974541537,0.021752775 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IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 1 hours 18 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 57.7 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:34:38 2025.