Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610421/Gau-7148.inp" -scrdir="/scratch/webmo-5066/610421/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7149. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C12H14 ------ 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 19 B22 18 A21 1 D20 0 H 18 B23 1 A22 2 D21 0 H 18 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.52046 B2 1.34632 B3 1.34221 B4 1.3411 B5 1.34105 B6 1.34212 B7 1.10265 B8 1.10399 B9 1.10387 B10 1.10394 B11 1.10326 B12 1.51187 B13 1.3406 B14 1.10155 B15 1.10224 B16 1.10351 B17 1.53965 B18 1.50909 B19 1.34053 B20 1.10223 B21 1.10161 B22 1.10384 B23 1.11559 B24 1.1145 B25 1.11628 A1 120.89983 A2 121.22501 A3 120.05616 A4 119.48732 A5 120.0409 A6 118.5204 A7 119.90561 A8 120.2527 A9 119.8754 A10 118.56718 A11 109.3095 A12 123.76849 A13 121.44127 A14 120.99133 A15 117.51357 A16 111.79551 A17 111.10421 A18 123.92287 A19 121.00674 A20 121.43845 A21 117.06386 A22 109.8228 A23 110.8034 A24 108.73498 D1 -179.97319 D2 0.03428 D3 -0.03488 D4 0.01049 D5 -179.87055 D6 -179.93086 D7 179.97034 D8 179.96151 D9 -179.97606 D10 -118.40623 D11 101.29981 D12 0.74003 D13 -179.12895 D14 -77.10282 D15 117.877 D16 -174.55011 D17 -116.24343 D18 179.67084 D19 -0.14524 D20 63.26692 D21 -55.25131 D22 62.51996 D23 -0.3938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 estimate D2E/DX2 ! ! R2 R(1,13) 1.5119 estimate D2E/DX2 ! ! R3 R(1,18) 1.5396 estimate D2E/DX2 ! ! R4 R(1,26) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.3463 estimate D2E/DX2 ! ! R6 R(2,7) 1.346 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.3411 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3411 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1026 estimate D2E/DX2 ! ! R16 R(13,14) 1.3406 estimate D2E/DX2 ! ! R17 R(13,17) 1.1035 estimate D2E/DX2 ! ! R18 R(14,15) 1.1015 estimate D2E/DX2 ! ! R19 R(14,16) 1.1022 estimate D2E/DX2 ! ! R20 R(18,19) 1.5091 estimate D2E/DX2 ! ! R21 R(18,24) 1.1156 estimate D2E/DX2 ! ! R22 R(18,25) 1.1145 estimate D2E/DX2 ! ! R23 R(19,20) 1.3405 estimate D2E/DX2 ! ! R24 R(19,23) 1.1038 estimate D2E/DX2 ! ! R25 R(20,21) 1.1022 estimate D2E/DX2 ! ! R26 R(20,22) 1.1016 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.3095 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.7955 estimate D2E/DX2 ! ! A3 A(2,1,26) 108.735 estimate D2E/DX2 ! ! A4 A(13,1,18) 111.3237 estimate D2E/DX2 ! ! A5 A(13,1,26) 108.2732 estimate D2E/DX2 ! ! A6 A(18,1,26) 107.2909 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8998 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1624 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9377 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.225 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.2078 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.5672 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0562 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0684 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.8754 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4873 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.26 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2527 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0409 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9056 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0535 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.2529 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.2266 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.5204 estimate D2E/DX2 ! ! A25 A(1,13,14) 123.7685 estimate D2E/DX2 ! ! A26 A(1,13,17) 117.5136 estimate D2E/DX2 ! ! A27 A(14,13,17) 118.6992 estimate D2E/DX2 ! ! A28 A(13,14,15) 121.4413 estimate D2E/DX2 ! ! A29 A(13,14,16) 120.9913 estimate D2E/DX2 ! ! A30 A(15,14,16) 117.5673 estimate D2E/DX2 ! ! A31 A(1,18,19) 111.1042 estimate D2E/DX2 ! ! A32 A(1,18,24) 109.8228 estimate D2E/DX2 ! ! A33 A(1,18,25) 110.8034 estimate D2E/DX2 ! ! A34 A(19,18,24) 107.9018 estimate D2E/DX2 ! ! A35 A(19,18,25) 110.2554 estimate D2E/DX2 ! ! A36 A(24,18,25) 106.8171 estimate D2E/DX2 ! ! A37 A(18,19,20) 123.9229 estimate D2E/DX2 ! ! A38 A(18,19,23) 117.0639 estimate D2E/DX2 ! ! A39 A(20,19,23) 119.0115 estimate D2E/DX2 ! ! A40 A(19,20,21) 121.0067 estimate D2E/DX2 ! ! A41 A(19,20,22) 121.4385 estimate D2E/DX2 ! ! A42 A(21,20,22) 117.5546 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -118.4062 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 61.6303 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 117.877 estimate D2E/DX2 ! ! D4 D(18,1,2,7) -62.0865 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -0.3938 estimate D2E/DX2 ! ! D6 D(26,1,2,7) 179.6427 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 101.2998 estimate D2E/DX2 ! ! D8 D(2,1,13,17) -77.1028 estimate D2E/DX2 ! ! D9 D(18,1,13,14) -134.7056 estimate D2E/DX2 ! ! D10 D(18,1,13,17) 46.8918 estimate D2E/DX2 ! ! D11 D(26,1,13,14) -17.0014 estimate D2E/DX2 ! ! D12 D(26,1,13,17) 164.596 estimate D2E/DX2 ! ! D13 D(2,1,18,19) -174.5501 estimate D2E/DX2 ! ! D14 D(2,1,18,24) -55.2513 estimate D2E/DX2 ! ! D15 D(2,1,18,25) 62.52 estimate D2E/DX2 ! ! D16 D(13,1,18,19) 62.8752 estimate D2E/DX2 ! ! D17 D(13,1,18,24) -177.826 estimate D2E/DX2 ! ! D18 D(13,1,18,25) -60.0547 estimate D2E/DX2 ! ! D19 D(26,1,18,19) -55.4216 estimate D2E/DX2 ! ! D20 D(26,1,18,24) 63.8772 estimate D2E/DX2 ! ! D21 D(26,1,18,25) -178.3515 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -179.9732 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 0.0373 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -0.0086 estimate D2E/DX2 ! ! D25 D(7,2,3,12) -179.9981 estimate D2E/DX2 ! ! D26 D(1,2,7,6) 179.9483 estimate D2E/DX2 ! ! D27 D(1,2,7,8) -0.1677 estimate D2E/DX2 ! ! D28 D(3,2,7,6) -0.0162 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 179.8678 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.0343 estimate D2E/DX2 ! ! D31 D(2,3,4,11) -179.9621 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -179.9761 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 0.0276 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.0349 estimate D2E/DX2 ! ! D35 D(3,4,5,10) -179.9947 estimate D2E/DX2 ! ! D36 D(11,4,5,6) 179.9615 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 0.0017 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.0105 estimate D2E/DX2 ! ! D39 D(4,5,6,9) -179.9309 estimate D2E/DX2 ! ! D40 D(10,5,6,7) 179.9703 estimate D2E/DX2 ! ! D41 D(10,5,6,9) 0.029 estimate D2E/DX2 ! ! D42 D(5,6,7,2) 0.0154 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -179.8706 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.9566 estimate D2E/DX2 ! ! D45 D(9,6,7,8) 0.0707 estimate D2E/DX2 ! ! D46 D(1,13,14,15) 0.74 estimate D2E/DX2 ! ! D47 D(1,13,14,16) -179.129 estimate D2E/DX2 ! ! D48 D(17,13,14,15) 179.1249 estimate D2E/DX2 ! ! D49 D(17,13,14,16) -0.7441 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -116.2434 estimate D2E/DX2 ! ! D51 D(1,18,19,23) 63.2669 estimate D2E/DX2 ! ! D52 D(24,18,19,20) 123.315 estimate D2E/DX2 ! ! D53 D(24,18,19,23) -57.1746 estimate D2E/DX2 ! ! D54 D(25,18,19,20) 7.0014 estimate D2E/DX2 ! ! D55 D(25,18,19,23) -173.4882 estimate D2E/DX2 ! ! D56 D(18,19,20,21) 179.6708 estimate D2E/DX2 ! ! D57 D(18,19,20,22) -0.1452 estimate D2E/DX2 ! ! D58 D(23,19,20,21) 0.1694 estimate D2E/DX2 ! ! D59 D(23,19,20,22) -179.6466 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= 137 maximum allowed number of steps= 156. 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 1.520456 3 6 0 1.155233 0.000000 2.211844 4 6 0 1.162850 -0.000537 3.554032 5 6 0 0.005911 -0.001782 4.232298 6 6 0 -1.153937 -0.001771 3.559110 7 6 0 -1.151819 -0.000735 2.216990 8 1 0 -2.119823 0.001437 1.688981 9 1 0 -2.110372 -0.001637 4.110486 10 1 0 0.008249 -0.002139 5.336165 11 1 0 2.121357 0.000105 4.101715 12 1 0 2.121167 0.000621 1.678788 13 6 0 -0.678766 1.255026 -0.499931 14 6 0 -0.017717 2.329957 -0.952412 15 1 0 1.082764 2.351512 -0.995858 16 1 0 -0.559351 3.227385 -1.293275 17 1 0 -1.781146 1.287894 -0.462339 18 6 0 -0.668439 -1.263689 -0.571664 19 6 0 -0.542835 -1.312204 -2.074738 20 6 0 -1.586752 -1.267394 -2.914536 21 1 0 -1.439027 -1.300839 -4.006310 22 1 0 -2.620883 -1.193020 -2.542262 23 1 0 0.476983 -1.380819 -2.491542 24 1 0 -0.174279 -2.173724 -0.156705 25 1 0 -1.740778 -1.314180 -0.272254 26 1 0 1.057113 0.007266 -0.358541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520456 0.000000 3 C 2.495359 1.346321 0.000000 4 C 3.739434 2.342574 1.342210 0.000000 5 C 4.232302 2.711849 2.324474 1.341102 0.000000 6 C 3.741502 2.342581 2.673461 2.316793 1.341055 7 C 2.498346 1.346049 2.307057 2.673083 2.324178 8 H 2.710407 2.126511 3.316530 3.775495 3.314697 9 H 4.620581 3.340948 3.777436 3.320185 2.119786 10 H 5.336171 3.815718 3.328206 2.123465 1.103869 11 H 4.617815 3.341116 2.122501 1.103944 2.119474 12 H 2.705120 2.127068 1.103258 2.105923 3.315830 13 C 1.511868 2.473414 3.506047 4.626295 4.943919 14 C 2.517162 3.397660 4.100857 5.208933 5.684961 15 H 2.773755 3.610238 3.977965 5.122504 5.833628 16 H 3.521568 4.318097 5.063760 6.073042 6.424873 17 H 2.246087 2.960173 4.175193 5.143773 5.186178 18 C 1.539650 2.533908 3.559579 4.687275 5.012505 19 C 2.514177 3.865484 4.793756 6.026017 6.465062 20 C 3.552266 4.877830 5.950171 7.141962 7.430719 21 H 4.451236 5.857314 6.862055 8.100576 8.464636 22 H 3.841279 4.979759 6.187396 7.273476 7.362999 23 H 2.888244 4.269696 4.948588 6.238955 6.879947 24 H 2.186322 2.751057 3.478893 4.503357 4.900321 25 H 2.198067 2.823329 4.035429 4.979677 5.006426 26 H 1.116285 2.155961 2.572267 3.914009 4.709661 6 7 8 9 10 6 C 0.000000 7 C 1.342122 0.000000 8 H 2.104835 1.102647 0.000000 9 H 1.103986 2.122299 2.421526 0.000000 10 H 2.123346 3.327913 4.222635 2.447620 0.000000 11 H 3.319936 3.777018 4.879436 4.231739 2.447263 12 H 3.776496 3.316941 4.241001 4.880480 4.223841 13 C 4.275645 3.030243 2.905075 4.988451 6.009365 14 C 5.204017 4.094316 4.100953 5.953863 6.707126 15 H 5.593613 4.566050 4.794556 6.465924 6.840231 16 H 5.858892 4.805594 4.662152 6.483277 7.396043 17 H 4.269505 3.038983 2.529397 4.762563 6.203931 18 C 4.346429 3.099242 2.969440 5.059099 6.078804 19 C 5.816436 4.528769 4.286971 6.513967 7.545955 20 C 6.610388 5.303410 4.804837 7.157322 8.498174 21 H 7.681435 6.364136 5.881815 8.247485 9.542697 22 H 6.387311 5.121541 4.425065 6.777837 8.390479 23 H 6.416546 5.169904 5.111830 7.223803 7.962001 24 H 4.414112 3.363316 3.452972 5.164817 5.909375 25 H 4.092206 2.875474 2.391854 4.589966 6.019544 26 H 4.498534 3.393052 3.779590 5.477704 5.790498 11 12 13 14 15 11 H 0.000000 12 H 2.422927 0.000000 13 C 5.530882 3.762974 0.000000 14 C 5.962218 4.113860 1.340598 0.000000 15 H 5.709031 3.709272 2.133357 1.101549 0.000000 16 H 6.834284 5.141044 2.129285 1.102239 1.884715 17 H 6.141540 4.633523 1.103510 2.106123 3.101275 18 C 5.587541 3.800647 2.519757 3.671880 4.039348 19 C 6.853367 4.786373 3.014824 3.847168 4.150827 20 C 8.036442 6.037810 3.607958 4.387794 4.889184 21 H 8.950355 6.832943 4.405127 4.952686 5.363014 22 H 8.249534 6.459805 3.733077 4.659986 5.354631 23 H 6.934115 4.690775 3.499993 4.047654 4.066243 24 H 5.303736 3.655937 3.482619 4.576112 4.770963 25 H 5.981223 4.522154 2.789359 4.087944 4.683298 26 H 4.585471 2.298470 2.142469 2.627325 2.429469 16 17 18 19 20 16 H 0.000000 17 H 2.438209 0.000000 18 C 4.549985 2.785793 0.000000 19 C 4.606389 3.300569 1.509093 0.000000 20 C 4.887441 3.546908 2.516418 1.340534 0.000000 21 H 5.351561 4.402081 3.520224 2.129380 1.102230 22 H 5.034865 3.344574 2.774939 2.133323 1.101611 23 H 4.872922 4.042133 2.238670 1.103840 2.109690 24 H 5.532815 3.828606 1.115594 2.134690 3.228335 25 H 4.802506 2.609319 1.114498 2.164259 2.647181 26 H 3.722344 3.115525 2.153666 2.691870 3.892029 21 22 23 24 25 21 H 0.000000 22 H 1.884634 0.000000 23 H 2.443770 3.103968 0.000000 24 H 4.144994 3.555072 2.550354 0.000000 25 H 3.746252 2.437663 3.138175 1.790554 0.000000 26 H 4.609563 4.442632 2.610177 2.512723 3.095457 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.694216 0.256350 -0.370890 2 6 0 0.794810 0.020186 -0.173878 3 6 0 1.679386 0.343716 -1.135872 4 6 0 2.995147 0.137591 -0.969104 5 6 0 3.451491 -0.400454 0.171428 6 6 0 2.583911 -0.728522 1.139986 7 6 0 1.270011 -0.518320 0.964561 8 1 0 0.579265 -0.795401 1.778149 9 1 0 2.952126 -1.170806 2.082104 10 1 0 4.532925 -0.571366 0.312193 11 1 0 3.703716 0.410648 -1.770392 12 1 0 1.330888 0.787388 -2.083966 13 6 0 -1.188933 1.228824 0.675673 14 6 0 -1.413309 2.528960 0.437968 15 1 0 -1.256204 2.965921 -0.560928 16 1 0 -1.760893 3.200772 1.239707 17 1 0 -1.347046 0.841846 1.696938 18 6 0 -1.491707 -1.060131 -0.333382 19 6 0 -2.945667 -0.824193 -0.661553 20 6 0 -3.951422 -1.042159 0.197503 21 1 0 -4.997209 -0.848070 -0.091585 22 1 0 -3.765653 -1.417697 1.216330 23 1 0 -3.177080 -0.441810 -1.670857 24 1 0 -1.081257 -1.772693 -1.087262 25 1 0 -1.395777 -1.552820 0.661686 26 1 0 -0.854812 0.713005 -1.376757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8436529 0.5264414 0.4871548 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.4312353267 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 3.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.636998455 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19803 -10.19128 -10.18842 -10.18762 -10.18010 Alpha occ. eigenvalues -- -10.17855 -10.17764 -10.17542 -10.17489 -10.17351 Alpha occ. eigenvalues -- -10.17319 -10.17298 -0.88010 -0.82082 -0.76949 Alpha occ. eigenvalues -- -0.75187 -0.74732 -0.70323 -0.63529 -0.60762 Alpha occ. eigenvalues -- -0.58695 -0.55115 -0.54717 -0.51610 -0.46679 Alpha occ. eigenvalues -- -0.46528 -0.44475 -0.43935 -0.42934 -0.42050 Alpha occ. eigenvalues -- -0.41337 -0.40209 -0.38052 -0.37065 -0.35372 Alpha occ. eigenvalues -- -0.35105 -0.34362 -0.32966 -0.31765 -0.25855 Alpha occ. eigenvalues -- -0.25420 -0.25114 -0.23717 Alpha virt. eigenvalues -- 0.00705 0.01242 0.02274 0.03632 0.08516 Alpha virt. eigenvalues -- 0.09201 0.11260 0.12586 0.13697 0.14171 Alpha virt. eigenvalues -- 0.15325 0.16239 0.17324 0.17902 0.18580 Alpha virt. eigenvalues -- 0.19141 0.19360 0.20435 0.23299 0.24647 Alpha virt. eigenvalues -- 0.27664 0.29633 0.31427 0.33308 0.34516 Alpha virt. eigenvalues -- 0.35017 0.37079 0.38369 0.38693 0.46367 Alpha virt. eigenvalues -- 0.49037 0.50739 0.51156 0.52088 0.54198 Alpha virt. eigenvalues -- 0.55412 0.55998 0.57814 0.58592 0.60717 Alpha virt. eigenvalues -- 0.60825 0.61600 0.62085 0.62648 0.63118 Alpha virt. eigenvalues -- 0.63296 0.65321 0.65904 0.66304 0.67176 Alpha virt. eigenvalues -- 0.67803 0.68950 0.71213 0.72130 0.76218 Alpha virt. eigenvalues -- 0.78190 0.80110 0.81011 0.82407 0.82835 Alpha virt. eigenvalues -- 0.83636 0.84189 0.85229 0.85478 0.86102 Alpha virt. eigenvalues -- 0.87619 0.88235 0.90432 0.91003 0.92908 Alpha virt. eigenvalues -- 0.93142 0.95256 0.98059 0.98203 0.99789 Alpha virt. eigenvalues -- 1.02577 1.04435 1.06777 1.12476 1.13426 Alpha virt. eigenvalues -- 1.15622 1.17847 1.20682 1.22456 1.23253 Alpha virt. eigenvalues -- 1.25986 1.32740 1.33895 1.36595 1.38734 Alpha virt. eigenvalues -- 1.43086 1.43594 1.47419 1.49687 1.50286 Alpha virt. eigenvalues -- 1.51788 1.52599 1.52938 1.56397 1.60547 Alpha virt. eigenvalues -- 1.65431 1.66167 1.72240 1.77122 1.79440 Alpha virt. eigenvalues -- 1.81583 1.85474 1.88010 1.88933 1.90458 Alpha virt. eigenvalues -- 1.91903 1.93835 1.96192 1.98178 1.99422 Alpha virt. eigenvalues -- 2.02611 2.05521 2.06518 2.12188 2.13141 Alpha virt. eigenvalues -- 2.16311 2.16793 2.19001 2.20823 2.21341 Alpha virt. eigenvalues -- 2.23751 2.25063 2.28794 2.29563 2.33131 Alpha virt. eigenvalues -- 2.36347 2.37331 2.39193 2.40589 2.46643 Alpha virt. eigenvalues -- 2.49916 2.53518 2.56777 2.62328 2.64422 Alpha virt. eigenvalues -- 2.65161 2.76177 2.76906 2.79531 2.80910 Alpha virt. eigenvalues -- 2.83119 2.84449 2.85592 2.88272 2.90098 Alpha virt. eigenvalues -- 2.99609 3.14742 3.57012 4.10912 4.13365 Alpha virt. eigenvalues -- 4.13651 4.14521 4.19085 4.23340 4.34662 Alpha virt. eigenvalues -- 4.38394 4.40049 4.44649 4.59543 4.76555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176450 0.337083 -0.046948 0.008706 0.000658 0.007502 2 C 0.337083 4.599300 0.578817 -0.016817 -0.042186 -0.013193 3 C -0.046948 0.578817 4.970923 0.530912 -0.039791 -0.060138 4 C 0.008706 -0.016817 0.530912 4.841518 0.578277 -0.026041 5 C 0.000658 -0.042186 -0.039791 0.578277 4.816739 0.575733 6 C 0.007502 -0.013193 -0.060138 -0.026041 0.575733 4.828275 7 C -0.069591 0.548985 -0.050710 -0.060535 -0.039816 0.542535 8 H -0.012087 -0.051443 0.007309 0.000737 0.005803 -0.046113 9 H -0.000229 0.003894 0.001403 0.005402 -0.044925 0.352944 10 H 0.000014 0.001227 0.005507 -0.045172 0.354847 -0.045025 11 H -0.000228 0.004212 -0.039809 0.352376 -0.045584 0.005463 12 H -0.013473 -0.045253 0.349795 -0.050606 0.005891 0.000655 13 C 0.370647 -0.046050 0.000662 -0.000361 0.000030 0.000071 14 C -0.029862 -0.001148 0.000519 -0.000034 0.000002 -0.000045 15 H -0.012090 0.000015 0.000095 0.000003 -0.000000 0.000001 16 H 0.004432 -0.000136 -0.000010 0.000000 0.000000 -0.000000 17 H -0.050595 -0.004961 -0.000114 0.000015 -0.000001 0.000069 18 C 0.325032 -0.039187 -0.000073 -0.000325 0.000022 0.000170 19 C -0.049175 0.004758 -0.000075 0.000002 -0.000000 0.000000 20 C -0.003372 -0.000001 0.000001 -0.000000 0.000000 -0.000000 21 H -0.000069 0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000175 -0.000006 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.001760 -0.000019 -0.000013 -0.000000 0.000000 -0.000000 24 H -0.038286 -0.000229 0.001488 -0.000075 -0.000011 -0.000099 25 H -0.031728 -0.007155 -0.000048 0.000015 -0.000003 -0.000029 26 H 0.358720 -0.039519 -0.008210 0.000458 -0.000009 -0.000188 7 8 9 10 11 12 1 C -0.069591 -0.012087 -0.000229 0.000014 -0.000228 -0.013473 2 C 0.548985 -0.051443 0.003894 0.001227 0.004212 -0.045253 3 C -0.050710 0.007309 0.001403 0.005507 -0.039809 0.349795 4 C -0.060535 0.000737 0.005402 -0.045172 0.352376 -0.050606 5 C -0.039816 0.005803 -0.044925 0.354847 -0.045584 0.005891 6 C 0.542535 -0.046113 0.352944 -0.045025 0.005463 0.000655 7 C 4.987535 0.351454 -0.040494 0.005644 0.001328 0.007872 8 H 0.351454 0.627657 -0.007437 -0.000248 0.000028 -0.000223 9 H -0.040494 -0.007437 0.615143 -0.007336 -0.000249 0.000027 10 H 0.005644 -0.000248 -0.007336 0.617766 -0.007457 -0.000245 11 H 0.001328 0.000028 -0.000249 -0.007457 0.615934 -0.007563 12 H 0.007872 -0.000223 0.000027 -0.000245 -0.007563 0.628075 13 C -0.006004 0.002608 0.000003 -0.000000 0.000003 0.000399 14 C -0.000283 0.000185 0.000001 -0.000000 0.000001 0.000089 15 H 0.000083 -0.000000 -0.000000 0.000000 -0.000000 0.000050 16 H -0.000014 0.000004 0.000000 -0.000000 0.000000 0.000001 17 H 0.003266 0.001289 -0.000002 0.000000 -0.000000 -0.000003 18 C -0.006535 0.001009 0.000000 -0.000000 0.000003 0.000298 19 C 0.000236 -0.000084 -0.000000 -0.000000 -0.000000 -0.000025 20 C -0.000024 -0.000009 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000006 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000001 0.000000 0.000000 -0.000000 0.000001 24 H -0.000199 0.000084 0.000001 -0.000000 0.000001 0.000079 25 H 0.004599 0.003425 0.000003 -0.000000 0.000000 0.000003 26 H 0.006619 0.000067 0.000003 -0.000000 -0.000017 0.008500 13 14 15 16 17 18 1 C 0.370647 -0.029862 -0.012090 0.004432 -0.050595 0.325032 2 C -0.046050 -0.001148 0.000015 -0.000136 -0.004961 -0.039187 3 C 0.000662 0.000519 0.000095 -0.000010 -0.000114 -0.000073 4 C -0.000361 -0.000034 0.000003 0.000000 0.000015 -0.000325 5 C 0.000030 0.000002 -0.000000 0.000000 -0.000001 0.000022 6 C 0.000071 -0.000045 0.000001 -0.000000 0.000069 0.000170 7 C -0.006004 -0.000283 0.000083 -0.000014 0.003266 -0.006535 8 H 0.002608 0.000185 -0.000000 0.000004 0.001289 0.001009 9 H 0.000003 0.000001 -0.000000 0.000000 -0.000002 0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000003 0.000001 -0.000000 0.000000 -0.000000 0.000003 12 H 0.000399 0.000089 0.000050 0.000001 -0.000003 0.000298 13 C 4.815481 0.670290 -0.035681 -0.023661 0.362577 -0.047008 14 C 0.670290 5.022930 0.367192 0.362432 -0.046373 0.001803 15 H -0.035681 0.367192 0.576154 -0.040968 0.005696 0.000267 16 H -0.023661 0.362432 -0.040968 0.568751 -0.007580 -0.000179 17 H 0.362577 -0.046373 0.005696 -0.007580 0.607446 -0.003877 18 C -0.047008 0.001803 0.000267 -0.000179 -0.003877 5.117935 19 C 0.002169 0.000398 -0.000037 -0.000014 -0.000348 0.379638 20 C 0.002558 -0.000316 0.000008 0.000014 0.000776 -0.031502 21 H -0.000042 0.000009 0.000000 -0.000000 0.000004 0.004708 22 H -0.000045 0.000007 0.000000 -0.000000 0.000227 -0.012166 23 H -0.000555 0.000135 -0.000012 0.000001 0.000049 -0.053667 24 H 0.005582 -0.000148 -0.000005 0.000003 -0.000015 0.358704 25 H -0.007832 0.000134 0.000004 0.000005 0.003685 0.360706 26 H -0.044817 -0.007059 0.006461 0.000113 0.005185 -0.046347 19 20 21 22 23 24 1 C -0.049175 -0.003372 -0.000069 0.000175 -0.001760 -0.038286 2 C 0.004758 -0.000001 0.000002 -0.000006 -0.000019 -0.000229 3 C -0.000075 0.000001 -0.000000 -0.000000 -0.000013 0.001488 4 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000075 5 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 6 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000099 7 C 0.000236 -0.000024 0.000000 -0.000006 0.000009 -0.000199 8 H -0.000084 -0.000009 -0.000000 0.000001 0.000001 0.000084 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 H -0.000025 0.000000 -0.000000 0.000000 0.000001 0.000079 13 C 0.002169 0.002558 -0.000042 -0.000045 -0.000555 0.005582 14 C 0.000398 -0.000316 0.000009 0.000007 0.000135 -0.000148 15 H -0.000037 0.000008 0.000000 0.000000 -0.000012 -0.000005 16 H -0.000014 0.000014 -0.000000 -0.000000 0.000001 0.000003 17 H -0.000348 0.000776 0.000004 0.000227 0.000049 -0.000015 18 C 0.379638 -0.031502 0.004708 -0.012166 -0.053667 0.358704 19 C 4.791885 0.675864 -0.025185 -0.036588 0.365459 -0.034989 20 C 0.675864 5.010434 0.362623 0.368513 -0.044976 0.001354 21 H -0.025185 0.362623 0.570953 -0.041101 -0.007581 -0.000218 22 H -0.036588 0.368513 -0.041101 0.576101 0.005681 0.000157 23 H 0.365459 -0.044976 -0.007581 0.005681 0.604850 -0.002157 24 H -0.034989 0.001354 -0.000218 0.000157 -0.002157 0.599091 25 H -0.036089 -0.006349 0.000088 0.007005 0.004768 -0.032858 26 H -0.004102 0.000176 0.000007 0.000030 0.004477 -0.003130 25 26 1 C -0.031728 0.358720 2 C -0.007155 -0.039519 3 C -0.000048 -0.008210 4 C 0.000015 0.000458 5 C -0.000003 -0.000009 6 C -0.000029 -0.000188 7 C 0.004599 0.006619 8 H 0.003425 0.000067 9 H 0.000003 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 -0.000017 12 H 0.000003 0.008500 13 C -0.007832 -0.044817 14 C 0.000134 -0.007059 15 H 0.000004 0.006461 16 H 0.000005 0.000113 17 H 0.003685 0.005185 18 C 0.360706 -0.046347 19 C -0.036089 -0.004102 20 C -0.006349 0.000176 21 H 0.000088 0.000007 22 H 0.007005 0.000030 23 H 0.004768 0.004477 24 H -0.032858 -0.003130 25 H 0.593719 0.005481 26 H 0.005481 0.627425 Mulliken charges: 1 1 C -0.229923 2 C 0.229010 3 C -0.201490 4 C -0.118456 5 C -0.125676 6 C -0.122546 7 C -0.185955 8 H 0.115984 9 H 0.121848 10 H 0.120478 11 H 0.121558 12 H 0.115657 13 C -0.021023 14 C -0.340857 15 H 0.132766 16 H 0.136807 17 H 0.123585 18 C -0.309432 19 C -0.033698 20 C -0.335770 21 H 0.135802 22 H 0.132017 23 H 0.125310 24 H 0.145874 25 H 0.138453 26 H 0.129676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100247 2 C 0.229010 3 C -0.085833 4 C 0.003102 5 C -0.005198 6 C -0.000699 7 C -0.069971 13 C 0.102562 14 C -0.071284 18 C -0.025105 19 C 0.091613 20 C -0.067951 Electronic spatial extent (au): = 2476.7807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1778 Y= -0.1526 Z= -0.1279 Tot= 0.2669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4854 YY= -74.2512 ZZ= -67.2494 XY= -1.1154 XZ= -0.4138 YZ= -2.9148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1766 YY= -3.5892 ZZ= 3.4126 XY= -1.1154 XZ= -0.4138 YZ= -2.9148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9138 YYY= 7.8311 ZZZ= 0.5005 XYY= -1.0019 XXY= -2.1803 XXZ= -1.0878 XZZ= -0.7261 YZZ= 0.2942 YYZ= 1.9554 XYZ= -3.0950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2338.6362 YYYY= -587.1329 ZZZZ= -359.3271 XXXY= -11.6818 XXXZ= 0.7334 YYYX= -23.2122 YYYZ= -0.6521 ZZZX= -1.6000 ZZZY= -10.0379 XXYY= -544.1677 XXZZ= -449.0866 YYZZ= -152.5565 XXYZ= -22.0438 YYXZ= -7.4856 ZZXY= -3.6079 N-N= 6.424312353267D+02 E-N=-2.362376113150D+03 KE= 4.616347643020D+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 0.005859340 0.002795582 -0.000650250 2 6 0.003956521 -0.002695019 -0.054305296 3 6 0.060372338 0.000034030 -0.032264101 4 6 0.059482131 0.000010218 0.034945248 5 6 0.000894450 0.000011770 0.072047583 6 6 -0.060029827 0.000005429 0.033547381 7 6 -0.061995519 -0.000185892 -0.030830363 8 1 0.007962306 0.000023156 0.003155448 9 1 0.008136681 -0.000009547 -0.005488977 10 1 -0.000018614 0.000005795 -0.009754868 11 1 -0.008096409 -0.000038074 -0.005461493 12 1 -0.008407065 0.000050352 0.002202463 13 6 0.001378600 0.011387958 -0.006840135 14 6 -0.003777362 0.000784238 -0.000677418 15 1 -0.009176787 0.000746361 -0.000950055 16 1 0.006825632 -0.007290605 0.003452519 17 1 0.008607089 -0.002143468 0.000256893 18 6 -0.001046860 -0.013600991 -0.004248721 19 6 -0.007684796 -0.001596802 -0.006910148 20 6 0.003230344 -0.000507105 -0.003274545 21 1 -0.003485166 0.000468782 0.009765460 22 1 0.008196487 -0.000940960 -0.004262388 23 1 -0.007231694 0.000919933 0.004618460 24 1 -0.004325054 0.009435149 0.000276730 25 1 0.010446126 0.000995580 -0.003407937 26 1 -0.010072894 0.001334130 0.005058510 ------------------------------------------------------------------- Cartesian Forces: Max 0.072047583 RMS 0.019295793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061806113 RMS 0.013703671 Search for a local minimum. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00495 0.00609 0.00646 0.01528 Eigenvalues --- 0.01557 0.01851 0.02808 0.02824 0.02829 Eigenvalues --- 0.02846 0.02860 0.02861 0.02864 0.02868 Eigenvalues --- 0.02875 0.02875 0.02875 0.02875 0.04167 Eigenvalues --- 0.04334 0.05120 0.05341 0.06423 0.09195 Eigenvalues --- 0.12688 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17661 0.18344 0.21910 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.23474 Eigenvalues --- 0.25000 0.28550 0.30323 0.31163 0.31442 Eigenvalues --- 0.31944 0.32015 0.32128 0.33245 0.33250 Eigenvalues --- 0.33258 0.33261 0.33297 0.33324 0.33391 Eigenvalues --- 0.33436 0.33437 0.33505 0.33511 0.49919 Eigenvalues --- 0.50199 0.56018 0.56440 0.56722 0.56918 Eigenvalues --- 0.57071 0.57085 RFO step: Lambda=-4.18838954D-02 EMin= 2.41460164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05234496 RMS(Int)= 0.00031291 Iteration 2 RMS(Cart)= 0.00061229 RMS(Int)= 0.00007710 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87325 0.00779 0.00000 0.02258 0.02258 2.89583 R2 2.85702 0.00273 0.00000 0.00773 0.00773 2.86475 R3 2.90952 0.00755 0.00000 0.02306 0.02306 2.93258 R4 2.10947 -0.01116 0.00000 -0.03087 -0.03087 2.07860 R5 2.54418 0.05932 0.00000 0.09867 0.09866 2.64284 R6 2.54366 0.06150 0.00000 0.10225 0.10225 2.64592 R7 2.53641 0.06040 0.00000 0.09913 0.09912 2.63553 R8 2.08485 -0.00842 0.00000 -0.02246 -0.02246 2.06240 R9 2.53432 0.06082 0.00000 0.09962 0.09962 2.63394 R10 2.08615 -0.00974 0.00000 -0.02601 -0.02601 2.06014 R11 2.53423 0.06181 0.00000 0.10126 0.10126 2.63549 R12 2.08601 -0.00975 0.00000 -0.02605 -0.02605 2.05996 R13 2.53624 0.05943 0.00000 0.09760 0.09760 2.63384 R14 2.08623 -0.00979 0.00000 -0.02615 -0.02615 2.06008 R15 2.08370 -0.00850 0.00000 -0.02262 -0.02262 2.06108 R16 2.53336 -0.00826 0.00000 -0.01348 -0.01348 2.51989 R17 2.08533 -0.00865 0.00000 -0.02309 -0.02309 2.06225 R18 2.08163 -0.00912 0.00000 -0.02418 -0.02418 2.05745 R19 2.08293 -0.01036 0.00000 -0.02753 -0.02753 2.05540 R20 2.85177 -0.00046 0.00000 -0.00130 -0.00130 2.85047 R21 2.10817 -0.00951 0.00000 -0.02627 -0.02627 2.08190 R22 2.10610 -0.01101 0.00000 -0.03032 -0.03032 2.07577 R23 2.53324 -0.00761 0.00000 -0.01242 -0.01242 2.52082 R24 2.08595 -0.00848 0.00000 -0.02265 -0.02265 2.06330 R25 2.08291 -0.01015 0.00000 -0.02699 -0.02699 2.05593 R26 2.08174 -0.00920 0.00000 -0.02440 -0.02440 2.05734 A1 1.90781 0.00380 0.00000 0.02296 0.02296 1.93077 A2 1.95120 -0.00181 0.00000 -0.00348 -0.00368 1.94752 A3 1.89778 -0.00152 0.00000 -0.01521 -0.01515 1.88263 A4 1.94297 -0.00012 0.00000 0.00507 0.00496 1.94793 A5 1.88972 -0.00168 0.00000 -0.01258 -0.01248 1.87724 A6 1.87258 0.00119 0.00000 0.00170 0.00166 1.87424 A7 2.11010 -0.00155 0.00000 -0.00498 -0.00498 2.10512 A8 2.11468 0.00069 0.00000 0.00272 0.00272 2.11741 A9 2.05840 0.00086 0.00000 0.00226 0.00226 2.06066 A10 2.11578 -0.00011 0.00000 -0.00093 -0.00094 2.11484 A11 2.09802 -0.00217 0.00000 -0.01055 -0.01055 2.08747 A12 2.06939 0.00228 0.00000 0.01148 0.01149 2.08087 A13 2.09538 0.00016 0.00000 0.00090 0.00090 2.09627 A14 2.09559 -0.00084 0.00000 -0.00420 -0.00420 2.09139 A15 2.09222 0.00068 0.00000 0.00330 0.00330 2.09552 A16 2.08545 -0.00066 0.00000 -0.00166 -0.00166 2.08379 A17 2.09893 0.00033 0.00000 0.00082 0.00082 2.09975 A18 2.09881 0.00033 0.00000 0.00084 0.00084 2.09964 A19 2.09511 0.00050 0.00000 0.00251 0.00252 2.09762 A20 2.09275 0.00047 0.00000 0.00232 0.00232 2.09506 A21 2.09533 -0.00097 0.00000 -0.00483 -0.00483 2.09050 A22 2.11626 -0.00075 0.00000 -0.00308 -0.00308 2.11319 A23 2.09835 -0.00071 0.00000 -0.00384 -0.00384 2.09451 A24 2.06857 0.00146 0.00000 0.00692 0.00692 2.07549 A25 2.16017 0.00446 0.00000 0.01705 0.01705 2.17721 A26 2.05100 -0.00429 0.00000 -0.01869 -0.01869 2.03231 A27 2.07169 -0.00017 0.00000 0.00170 0.00169 2.07339 A28 2.11955 0.00050 0.00000 0.00248 0.00248 2.12203 A29 2.11170 0.00180 0.00000 0.00892 0.00892 2.12062 A30 2.05194 -0.00230 0.00000 -0.01140 -0.01140 2.04054 A31 1.93913 0.00821 0.00000 0.03379 0.03382 1.97295 A32 1.91677 -0.00527 0.00000 -0.02664 -0.02702 1.88975 A33 1.93388 -0.00170 0.00000 -0.00812 -0.00819 1.92569 A34 1.88324 0.00095 0.00000 0.01671 0.01694 1.90018 A35 1.92432 -0.00365 0.00000 -0.01429 -0.01419 1.91013 A36 1.86431 0.00117 0.00000 -0.00256 -0.00278 1.86153 A37 2.16286 0.00534 0.00000 0.02039 0.02039 2.18325 A38 2.04315 -0.00428 0.00000 -0.01816 -0.01816 2.02499 A39 2.07714 -0.00106 0.00000 -0.00222 -0.00222 2.07492 A40 2.11197 0.00213 0.00000 0.01055 0.01055 2.12251 A41 2.11950 0.00022 0.00000 0.00110 0.00110 2.12060 A42 2.05171 -0.00235 0.00000 -0.01164 -0.01164 2.04008 D1 -2.06658 0.00073 0.00000 0.01139 0.01144 -2.05514 D2 1.07565 0.00073 0.00000 0.01138 0.01143 1.08708 D3 2.05734 -0.00059 0.00000 -0.00910 -0.00909 2.04825 D4 -1.08361 -0.00059 0.00000 -0.00911 -0.00910 -1.09271 D5 -0.00687 -0.00001 0.00000 0.00057 0.00051 -0.00636 D6 3.13536 -0.00001 0.00000 0.00056 0.00051 3.13586 D7 1.76802 0.00018 0.00000 0.00077 0.00068 1.76869 D8 -1.34570 0.00004 0.00000 -0.00135 -0.00144 -1.34714 D9 -2.35106 0.00049 0.00000 0.01605 0.01613 -2.33493 D10 0.81842 0.00035 0.00000 0.01393 0.01401 0.83243 D11 -0.29673 0.00084 0.00000 0.01333 0.01333 -0.28340 D12 2.87274 0.00069 0.00000 0.01120 0.01122 2.88396 D13 -3.04647 0.00094 0.00000 0.00972 0.00982 -3.03665 D14 -0.96432 0.00389 0.00000 0.03460 0.03438 -0.92994 D15 1.09118 0.00104 0.00000 0.01003 0.01010 1.10128 D16 1.09738 -0.00260 0.00000 -0.02118 -0.02104 1.07634 D17 -3.10365 0.00035 0.00000 0.00370 0.00352 -3.10013 D18 -1.04815 -0.00250 0.00000 -0.02087 -0.02076 -1.06891 D19 -0.96729 -0.00122 0.00000 -0.00982 -0.00971 -0.97700 D20 1.11487 0.00174 0.00000 0.01506 0.01485 1.12972 D21 -3.11282 -0.00112 0.00000 -0.00951 -0.00943 -3.12225 D22 -3.14112 -0.00001 0.00000 -0.00019 -0.00019 -3.14132 D23 0.00065 0.00001 0.00000 0.00015 0.00014 0.00079 D24 -0.00015 -0.00001 0.00000 -0.00019 -0.00019 -0.00034 D25 -3.14156 0.00001 0.00000 0.00015 0.00015 -3.14141 D26 3.14069 0.00004 0.00000 0.00057 0.00057 3.14126 D27 -0.00293 -0.00001 0.00000 -0.00016 -0.00016 -0.00309 D28 -0.00028 0.00004 0.00000 0.00056 0.00056 0.00028 D29 3.13928 -0.00001 0.00000 -0.00017 -0.00017 3.13912 D30 0.00060 -0.00002 0.00000 -0.00032 -0.00032 0.00028 D31 -3.14093 -0.00001 0.00000 -0.00012 -0.00012 -3.14105 D32 -3.14117 -0.00005 0.00000 -0.00065 -0.00066 3.14135 D33 0.00048 -0.00003 0.00000 -0.00045 -0.00046 0.00003 D34 -0.00061 0.00003 0.00000 0.00045 0.00045 -0.00016 D35 -3.14150 0.00002 0.00000 0.00023 0.00023 -3.14127 D36 3.14092 0.00002 0.00000 0.00025 0.00025 3.14117 D37 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D38 0.00018 -0.00001 0.00000 -0.00008 -0.00008 0.00010 D39 -3.14039 -0.00001 0.00000 -0.00018 -0.00018 -3.14057 D40 3.14107 0.00001 0.00000 0.00014 0.00014 3.14122 D41 0.00051 0.00000 0.00000 0.00004 0.00004 0.00055 D42 0.00027 -0.00003 0.00000 -0.00043 -0.00043 -0.00017 D43 -3.13933 0.00002 0.00000 0.00030 0.00030 -3.13903 D44 3.14084 -0.00002 0.00000 -0.00033 -0.00033 3.14050 D45 0.00123 0.00003 0.00000 0.00040 0.00040 0.00164 D46 0.01292 0.00074 0.00000 0.01008 0.01007 0.02298 D47 -3.12639 0.00059 0.00000 0.00802 0.00801 -3.11838 D48 3.12632 0.00082 0.00000 0.01193 0.01194 3.13825 D49 -0.01299 0.00067 0.00000 0.00987 0.00988 -0.00311 D50 -2.02883 -0.00108 0.00000 -0.01067 -0.01046 -2.03929 D51 1.10422 -0.00100 0.00000 -0.00937 -0.00916 1.09506 D52 2.15225 -0.00015 0.00000 -0.00891 -0.00914 2.14312 D53 -0.99789 -0.00007 0.00000 -0.00760 -0.00783 -1.00572 D54 0.12220 -0.00011 0.00000 -0.00764 -0.00762 0.11458 D55 -3.02794 -0.00003 0.00000 -0.00633 -0.00632 -3.03426 D56 3.13585 0.00000 0.00000 0.00020 0.00020 3.13605 D57 -0.00253 -0.00025 0.00000 -0.00341 -0.00341 -0.00594 D58 0.00296 -0.00006 0.00000 -0.00106 -0.00106 0.00189 D59 -3.13543 -0.00032 0.00000 -0.00467 -0.00467 -3.14010 Item Value Threshold Converged? Maximum Force 0.061806 0.000450 NO RMS Force 0.013704 0.000300 NO Maximum Displacement 0.183295 0.001800 NO RMS Displacement 0.052259 0.001200 NO Predicted change in Energy=-2.263381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006448 0.030755 -0.020389 2 6 0 -0.005351 0.010810 1.511886 3 6 0 1.198751 0.000102 2.223161 4 6 0 1.213300 -0.018394 3.617627 5 6 0 0.014887 -0.026886 4.329294 6 6 0 -1.194095 -0.016532 3.634112 7 6 0 -1.200974 0.002013 2.240484 8 1 0 -2.158254 0.012283 1.717908 9 1 0 -2.137621 -0.022060 4.180139 10 1 0 0.022469 -0.041037 5.419259 11 1 0 2.164658 -0.025947 4.149931 12 1 0 2.145589 0.006779 1.680438 13 6 0 -0.665947 1.293996 -0.537511 14 6 0 -0.010107 2.361768 -0.993439 15 1 0 1.077272 2.384823 -1.043035 16 1 0 -0.537393 3.250447 -1.332920 17 1 0 -1.756405 1.321298 -0.504713 18 6 0 -0.671499 -1.242565 -0.607427 19 6 0 -0.562481 -1.326528 -2.109540 20 6 0 -1.594201 -1.316412 -2.955058 21 1 0 -1.449680 -1.374930 -4.031776 22 1 0 -2.620851 -1.249506 -2.599002 23 1 0 0.449729 -1.393566 -2.513374 24 1 0 -0.180797 -2.124003 -0.164700 25 1 0 -1.729043 -1.290532 -0.314341 26 1 0 1.040195 0.040555 -0.358513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532406 0.000000 3 C 2.546951 1.398531 0.000000 4 C 3.837364 2.433127 1.394664 0.000000 5 C 4.350117 2.817733 2.416207 1.393820 0.000000 6 C 3.842932 2.432633 2.777908 2.407452 1.394640 7 C 2.557199 1.400159 2.399788 2.779507 2.417081 8 H 2.766277 2.162738 3.394836 3.870045 3.397559 9 H 4.710534 3.415732 3.868027 3.397808 2.157674 10 H 5.440199 3.907816 3.405932 2.159739 1.090084 11 H 4.701966 3.416075 2.155481 1.090178 2.157241 12 H 2.743109 2.157538 1.091373 2.150000 3.399627 13 C 1.515959 2.506588 3.573873 4.745430 5.088620 14 C 2.525957 3.435648 4.169571 5.331400 5.834190 15 H 2.786017 3.651799 4.045947 5.245543 5.983888 16 H 3.517251 4.344103 5.121001 6.185318 6.565560 17 H 2.227650 2.974935 4.233179 5.254294 5.321907 18 C 1.551854 2.550724 3.613071 4.785618 5.130323 19 C 2.552634 3.900461 4.861500 6.137186 6.594013 20 C 3.598347 4.923368 6.028908 7.264096 7.570589 21 H 4.488886 5.893942 6.930306 8.212491 8.594747 22 H 3.888884 5.032756 6.277271 7.406944 7.512868 23 H 2.907191 4.287434 4.993807 6.329558 6.991352 24 H 2.166611 2.720138 3.480927 4.547867 4.963081 25 H 2.190785 2.828375 4.083702 5.073074 5.118734 26 H 1.099948 2.142999 2.586855 3.980343 4.799098 6 7 8 9 10 6 C 0.000000 7 C 1.393769 0.000000 8 H 2.145290 1.090676 0.000000 9 H 1.090145 2.154101 2.462557 0.000000 10 H 2.160412 3.406359 4.296323 2.490334 0.000000 11 H 3.398143 3.869657 4.960218 4.302386 2.490059 12 H 3.869222 3.393105 4.304009 4.959357 4.299850 13 C 4.404415 3.110102 2.992773 5.114104 6.143236 14 C 5.335951 4.176706 4.181629 6.080696 6.848156 15 H 5.727244 4.652923 4.870358 6.588640 6.982740 16 H 5.981289 4.874615 4.735024 6.607863 7.532545 17 H 4.385870 3.095985 2.610565 4.888535 6.333545 18 C 4.446000 3.152763 3.031875 5.153633 6.184352 19 C 5.924911 4.592973 4.357553 6.613832 7.660122 20 C 6.728070 5.374618 4.890828 7.271979 8.623769 21 H 7.789506 6.426435 5.956954 8.350992 9.657565 22 H 6.512109 5.196438 4.521263 6.906293 8.528778 23 H 6.510758 5.222224 5.165437 7.306061 8.058446 24 H 4.460850 3.368325 3.466737 5.208162 5.963276 25 H 4.183243 2.911470 2.451853 4.687889 6.123986 26 H 4.575628 3.432071 3.813450 5.540920 5.867289 11 12 13 14 15 11 H 0.000000 12 H 2.469783 0.000000 13 C 5.632645 3.805385 0.000000 14 C 6.073306 4.164447 1.333466 0.000000 15 H 5.827617 3.770106 2.117609 1.088754 0.000000 16 H 6.935235 5.176881 2.115868 1.087671 1.854854 17 H 6.233419 4.661373 1.091294 2.090691 3.074184 18 C 5.670661 3.838121 2.537531 3.684788 4.050420 19 C 6.950523 4.845130 3.057634 3.892856 4.195277 20 C 8.140957 6.101203 3.677012 4.459407 4.948913 21 H 9.045635 6.889446 4.466239 5.026607 5.427136 22 H 8.363389 6.527695 3.813240 4.736572 5.413455 23 H 7.015055 4.735501 3.517351 4.077276 4.102674 24 H 5.340321 3.654700 3.472330 4.564875 4.762743 25 H 6.057211 4.546969 2.803527 4.093313 4.681307 26 H 4.647032 2.319560 2.124635 2.625699 2.442445 16 17 18 19 20 16 H 0.000000 17 H 2.427660 0.000000 18 C 4.553183 2.785851 0.000000 19 C 4.642463 3.318420 1.508403 0.000000 20 C 4.960279 3.603889 2.523529 1.333960 0.000000 21 H 5.432329 4.450158 3.514150 2.117653 1.087949 22 H 5.117943 3.426711 2.786824 2.117166 1.088697 23 H 4.892314 4.033886 2.216436 1.091854 2.092531 24 H 5.511497 3.803715 1.101694 2.136364 3.230481 25 H 4.803958 2.618902 1.098453 2.141239 2.644284 26 H 3.706974 3.079392 2.153660 2.739267 3.939981 21 22 23 24 25 21 H 0.000000 22 H 1.854781 0.000000 23 H 2.431799 3.075149 0.000000 24 H 4.138291 3.555901 2.539167 0.000000 25 H 3.728872 2.452892 3.097323 1.764690 0.000000 26 H 4.657890 4.481887 2.654954 2.492728 3.072852 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.716876 0.288422 -0.351078 2 6 0 0.783367 0.036683 -0.166247 3 6 0 1.693559 0.390484 -1.167378 4 6 0 3.061252 0.166387 -1.011543 5 6 0 3.545027 -0.419976 0.156736 6 6 0 2.649710 -0.778472 1.164164 7 6 0 1.284205 -0.551450 1.001532 8 1 0 0.602790 -0.837688 1.803602 9 1 0 3.016700 -1.236891 2.082633 10 1 0 4.613419 -0.596348 0.282089 11 1 0 3.751389 0.451281 -1.805919 12 1 0 1.330496 0.850741 -2.087946 13 6 0 -1.229478 1.254735 0.698499 14 6 0 -1.465574 2.550175 0.488200 15 1 0 -1.318890 3.005067 -0.490034 16 1 0 -1.813614 3.201417 1.286811 17 1 0 -1.388729 0.846881 1.698108 18 6 0 -1.522781 -1.037762 -0.349114 19 6 0 -2.983059 -0.841708 -0.672269 20 6 0 -3.994238 -1.107943 0.156032 21 1 0 -5.029025 -0.939871 -0.134831 22 1 0 -3.821825 -1.504231 1.155277 23 1 0 -3.204878 -0.443905 -1.664586 24 1 0 -1.079410 -1.712554 -1.098652 25 1 0 -1.427710 -1.540750 0.622773 26 1 0 -0.861394 0.759393 -1.334534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7732136 0.5074093 0.4697152 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.8419891988 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999949 -0.009837 -0.000068 -0.002197 Ang= -1.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.657993412 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131860 0.001967713 0.002327761 2 6 0.000579359 -0.001393974 -0.003687930 3 6 0.004280949 0.000007016 -0.001646667 4 6 0.002286083 -0.000072538 0.002022850 5 6 0.000358804 -0.000018209 0.003635402 6 6 -0.002527079 0.000006254 0.001415828 7 6 -0.004727221 -0.000041053 -0.000886793 8 1 0.002095130 0.000033988 0.000622864 9 1 0.001702228 0.000009427 -0.001205638 10 1 -0.000037299 0.000030435 -0.002229086 11 1 -0.001712954 -0.000009613 -0.001235503 12 1 -0.002256210 0.000061514 0.000503140 13 6 0.001132129 0.001601155 -0.000470660 14 6 -0.000889904 -0.001007935 -0.000324774 15 1 -0.000371766 0.000494862 -0.000505525 16 1 0.000950780 -0.000270138 0.000242949 17 1 0.000283066 -0.000900990 0.000617536 18 6 0.000733473 -0.004019523 -0.003418564 19 6 -0.001501550 0.000655311 0.000655554 20 6 0.001223382 -0.000347010 0.000100077 21 1 -0.000772234 -0.000093083 0.000765802 22 1 0.000045919 -0.000091525 -0.000668672 23 1 0.000008740 0.000472143 0.000524213 24 1 -0.000871893 0.001806231 0.000856220 25 1 0.000867710 0.000858594 0.000404035 26 1 -0.000747779 0.000260947 0.001585580 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727221 RMS 0.001510970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672694 RMS 0.000792558 Search for a local minimum. Step number 2 out of a maximum of 137 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= -2.10D-02 DEPred=-2.26D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5327D-01 Trust test= 9.28D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00495 0.00609 0.00646 0.01540 Eigenvalues --- 0.01566 0.01853 0.02808 0.02825 0.02830 Eigenvalues --- 0.02846 0.02860 0.02861 0.02864 0.02868 Eigenvalues --- 0.02875 0.02875 0.02875 0.02876 0.03986 Eigenvalues --- 0.04200 0.05177 0.05364 0.06422 0.09417 Eigenvalues --- 0.12891 0.15960 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.17725 0.18635 0.21961 Eigenvalues --- 0.21995 0.22000 0.22000 0.22005 0.23469 Eigenvalues --- 0.24997 0.28541 0.30387 0.31169 0.31422 Eigenvalues --- 0.31937 0.31994 0.32145 0.33017 0.33247 Eigenvalues --- 0.33254 0.33271 0.33305 0.33319 0.33375 Eigenvalues --- 0.33436 0.33455 0.33508 0.33584 0.50327 Eigenvalues --- 0.50573 0.56011 0.56601 0.56913 0.57063 Eigenvalues --- 0.57082 0.59305 RFO step: Lambda=-6.19957001D-04 EMin= 2.41464469D-03 Quartic linear search produced a step of 0.04813. Iteration 1 RMS(Cart)= 0.04110073 RMS(Int)= 0.00079468 Iteration 2 RMS(Cart)= 0.00122680 RMS(Int)= 0.00002431 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89583 -0.00267 0.00109 -0.01013 -0.00904 2.88679 R2 2.86475 -0.00040 0.00037 -0.00166 -0.00128 2.86346 R3 2.93258 0.00103 0.00111 0.00286 0.00397 2.93655 R4 2.07860 -0.00120 -0.00149 -0.00267 -0.00416 2.07444 R5 2.64284 0.00132 0.00475 -0.00161 0.00314 2.64598 R6 2.64592 0.00205 0.00492 -0.00038 0.00454 2.65046 R7 2.63553 0.00137 0.00477 -0.00161 0.00316 2.63869 R8 2.06240 -0.00221 -0.00108 -0.00602 -0.00710 2.05530 R9 2.63394 0.00134 0.00480 -0.00174 0.00305 2.63699 R10 2.06014 -0.00210 -0.00125 -0.00555 -0.00680 2.05334 R11 2.63549 0.00173 0.00487 -0.00108 0.00379 2.63928 R12 2.05996 -0.00223 -0.00125 -0.00596 -0.00721 2.05275 R13 2.63384 0.00103 0.00470 -0.00216 0.00254 2.63638 R14 2.06008 -0.00208 -0.00126 -0.00547 -0.00673 2.05334 R15 2.06108 -0.00214 -0.00109 -0.00578 -0.00686 2.05421 R16 2.51989 -0.00058 -0.00065 -0.00050 -0.00115 2.51874 R17 2.06225 -0.00029 -0.00111 0.00003 -0.00108 2.06117 R18 2.05745 -0.00034 -0.00116 -0.00007 -0.00124 2.05621 R19 2.05540 -0.00076 -0.00133 -0.00125 -0.00258 2.05282 R20 2.85047 -0.00148 -0.00006 -0.00486 -0.00492 2.84555 R21 2.08190 -0.00149 -0.00126 -0.00380 -0.00507 2.07683 R22 2.07577 -0.00077 -0.00146 -0.00126 -0.00272 2.07305 R23 2.52082 -0.00051 -0.00060 -0.00042 -0.00102 2.51980 R24 2.06330 -0.00021 -0.00109 0.00024 -0.00085 2.06246 R25 2.05593 -0.00086 -0.00130 -0.00158 -0.00288 2.05305 R26 2.05734 -0.00027 -0.00117 0.00015 -0.00102 2.05632 A1 1.93077 0.00138 0.00110 0.00901 0.01014 1.94091 A2 1.94752 -0.00138 -0.00018 -0.00756 -0.00779 1.93973 A3 1.88263 -0.00044 -0.00073 -0.00929 -0.01003 1.87260 A4 1.94793 0.00011 0.00024 0.00335 0.00359 1.95152 A5 1.87724 -0.00028 -0.00060 0.00193 0.00135 1.87859 A6 1.87424 0.00060 0.00008 0.00219 0.00221 1.87646 A7 2.10512 -0.00077 -0.00024 -0.00315 -0.00339 2.10173 A8 2.11741 0.00013 0.00013 0.00031 0.00044 2.11784 A9 2.06066 0.00065 0.00011 0.00284 0.00295 2.06361 A10 2.11484 -0.00041 -0.00005 -0.00183 -0.00188 2.11296 A11 2.08747 -0.00050 -0.00051 -0.00329 -0.00379 2.08368 A12 2.08087 0.00091 0.00055 0.00512 0.00567 2.08655 A13 2.09627 0.00008 0.00004 0.00026 0.00030 2.09657 A14 2.09139 -0.00029 -0.00020 -0.00161 -0.00181 2.08958 A15 2.09552 0.00021 0.00016 0.00135 0.00151 2.09703 A16 2.08379 0.00012 -0.00008 0.00049 0.00041 2.08420 A17 2.09975 -0.00004 0.00004 -0.00010 -0.00006 2.09969 A18 2.09964 -0.00008 0.00004 -0.00040 -0.00036 2.09929 A19 2.09762 0.00017 0.00012 0.00074 0.00086 2.09849 A20 2.09506 0.00011 0.00011 0.00078 0.00089 2.09596 A21 2.09050 -0.00028 -0.00023 -0.00152 -0.00176 2.08874 A22 2.11319 -0.00060 -0.00015 -0.00250 -0.00265 2.11053 A23 2.09451 -0.00017 -0.00019 -0.00163 -0.00181 2.09269 A24 2.07549 0.00077 0.00033 0.00413 0.00446 2.07995 A25 2.17721 0.00076 0.00082 0.00302 0.00381 2.18103 A26 2.03231 -0.00149 -0.00090 -0.00824 -0.00916 2.02314 A27 2.07339 0.00073 0.00008 0.00552 0.00557 2.07896 A28 2.12203 0.00045 0.00012 0.00286 0.00298 2.12501 A29 2.12062 0.00045 0.00043 0.00263 0.00305 2.12367 A30 2.04054 -0.00091 -0.00055 -0.00549 -0.00604 2.03450 A31 1.97295 0.00088 0.00163 0.00389 0.00554 1.97849 A32 1.88975 -0.00135 -0.00130 -0.00997 -0.01136 1.87840 A33 1.92569 -0.00078 -0.00039 -0.00880 -0.00924 1.91645 A34 1.90018 0.00096 0.00082 0.01320 0.01404 1.91422 A35 1.91013 0.00009 -0.00068 0.00374 0.00307 1.91320 A36 1.86153 0.00017 -0.00013 -0.00223 -0.00250 1.85903 A37 2.18325 0.00064 0.00098 0.00224 0.00321 2.18646 A38 2.02499 -0.00084 -0.00087 -0.00420 -0.00508 2.01991 A39 2.07492 0.00020 -0.00011 0.00200 0.00189 2.07681 A40 2.12251 0.00048 0.00051 0.00271 0.00321 2.12572 A41 2.12060 0.00040 0.00005 0.00256 0.00261 2.12320 A42 2.04008 -0.00087 -0.00056 -0.00527 -0.00583 2.03424 D1 -2.05514 -0.00001 0.00055 -0.00078 -0.00022 -2.05536 D2 1.08708 -0.00001 0.00055 -0.00050 0.00006 1.08714 D3 2.04825 -0.00018 -0.00044 -0.00630 -0.00670 2.04155 D4 -1.09271 -0.00017 -0.00044 -0.00602 -0.00642 -1.09913 D5 -0.00636 0.00015 0.00002 0.00108 0.00106 -0.00530 D6 3.13586 0.00016 0.00002 0.00136 0.00134 3.13720 D7 1.76869 0.00082 0.00003 0.07776 0.07776 1.84645 D8 -1.34714 0.00059 -0.00007 0.06372 0.06366 -1.28348 D9 -2.33493 0.00013 0.00078 0.07708 0.07786 -2.25707 D10 0.83243 -0.00009 0.00067 0.06304 0.06376 0.89619 D11 -0.28340 0.00075 0.00064 0.08281 0.08342 -0.19998 D12 2.88396 0.00053 0.00054 0.06877 0.06932 2.95328 D13 -3.03665 0.00040 0.00047 0.01224 0.01272 -3.02393 D14 -0.92994 0.00124 0.00165 0.02445 0.02605 -0.90389 D15 1.10128 0.00024 0.00049 0.01116 0.01168 1.11296 D16 1.07634 -0.00046 -0.00101 0.00359 0.00260 1.07893 D17 -3.10013 0.00038 0.00017 0.01580 0.01592 -3.08421 D18 -1.06891 -0.00062 -0.00100 0.00250 0.00156 -1.06735 D19 -0.97700 -0.00055 -0.00047 -0.00197 -0.00243 -0.97943 D20 1.12972 0.00029 0.00071 0.01024 0.01089 1.14061 D21 -3.12225 -0.00071 -0.00045 -0.00305 -0.00347 -3.12572 D22 -3.14132 0.00003 -0.00001 0.00114 0.00113 -3.14019 D23 0.00079 0.00003 0.00001 0.00126 0.00126 0.00206 D24 -0.00034 0.00002 -0.00001 0.00086 0.00086 0.00052 D25 -3.14141 0.00003 0.00001 0.00098 0.00099 -3.14042 D26 3.14126 -0.00001 0.00003 -0.00028 -0.00025 3.14100 D27 -0.00309 -0.00003 -0.00001 -0.00124 -0.00124 -0.00433 D28 0.00028 -0.00000 0.00003 -0.00000 0.00002 0.00030 D29 3.13912 -0.00003 -0.00001 -0.00096 -0.00097 3.13815 D30 0.00028 -0.00003 -0.00002 -0.00113 -0.00115 -0.00087 D31 -3.14105 -0.00002 -0.00001 -0.00072 -0.00072 3.14142 D32 3.14135 -0.00004 -0.00003 -0.00125 -0.00129 3.14007 D33 0.00003 -0.00002 -0.00002 -0.00084 -0.00086 -0.00083 D34 -0.00016 0.00001 0.00002 0.00052 0.00054 0.00038 D35 -3.14127 0.00001 0.00001 0.00049 0.00050 -3.14077 D36 3.14117 0.00000 0.00001 0.00010 0.00011 3.14128 D37 0.00006 0.00000 0.00000 0.00007 0.00007 0.00012 D38 0.00010 0.00001 -0.00000 0.00033 0.00033 0.00043 D39 -3.14057 0.00000 -0.00001 0.00005 0.00004 -3.14052 D40 3.14122 0.00001 0.00001 0.00036 0.00037 3.14159 D41 0.00055 0.00000 0.00000 0.00008 0.00008 0.00063 D42 -0.00017 -0.00002 -0.00002 -0.00059 -0.00062 -0.00078 D43 -3.13903 0.00001 0.00001 0.00036 0.00038 -3.13866 D44 3.14050 -0.00001 -0.00002 -0.00031 -0.00033 3.14018 D45 0.00164 0.00002 0.00002 0.00065 0.00067 0.00230 D46 0.02298 0.00016 0.00048 0.00205 0.00250 0.02548 D47 -3.11838 0.00004 0.00039 -0.00229 -0.00193 -3.12031 D48 3.13825 0.00036 0.00057 0.01620 0.01681 -3.12812 D49 -0.00311 0.00024 0.00048 0.01187 0.01238 0.00927 D50 -2.03929 -0.00043 -0.00050 -0.05104 -0.05151 -2.09080 D51 1.09506 -0.00032 -0.00044 -0.04445 -0.04487 1.05019 D52 2.14312 0.00004 -0.00044 -0.05010 -0.05056 2.09256 D53 -1.00572 0.00014 -0.00038 -0.04352 -0.04392 -1.04964 D54 0.11458 -0.00075 -0.00037 -0.05692 -0.05729 0.05729 D55 -3.03426 -0.00065 -0.00030 -0.05034 -0.05065 -3.08492 D56 3.13605 0.00020 0.00001 0.00859 0.00861 -3.13853 D57 -0.00594 0.00000 -0.00016 0.00162 0.00147 -0.00447 D58 0.00189 0.00010 -0.00005 0.00185 0.00180 0.00369 D59 -3.14010 -0.00010 -0.00022 -0.00511 -0.00534 3.13774 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.236797 0.001800 NO RMS Displacement 0.041030 0.001200 NO Predicted change in Energy=-3.314794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010389 0.059669 -0.008495 2 6 0 -0.010678 0.018991 1.518585 3 6 0 1.196607 -0.006284 2.227363 4 6 0 1.212011 -0.045223 3.623070 5 6 0 0.012870 -0.058546 4.336598 6 6 0 -1.198751 -0.033077 3.642372 7 6 0 -1.208682 0.004820 2.247809 8 1 0 -2.161557 0.027007 1.725122 9 1 0 -2.138945 -0.042110 4.186996 10 1 0 0.021469 -0.088054 5.422432 11 1 0 2.161495 -0.064448 4.151053 12 1 0 2.136766 0.005250 1.680668 13 6 0 -0.661719 1.327334 -0.523149 14 6 0 -0.007749 2.362818 -1.049087 15 1 0 1.073776 2.356294 -1.168343 16 1 0 -0.528148 3.255481 -1.384346 17 1 0 -1.747865 1.374776 -0.435320 18 6 0 -0.674497 -1.213184 -0.603118 19 6 0 -0.558296 -1.302595 -2.101762 20 6 0 -1.584207 -1.348984 -2.952268 21 1 0 -1.434783 -1.416156 -4.026269 22 1 0 -2.615235 -1.328408 -2.604931 23 1 0 0.458506 -1.329535 -2.497430 24 1 0 -0.192394 -2.086457 -0.141818 25 1 0 -1.731707 -1.251000 -0.312752 26 1 0 1.037804 0.068356 -0.334482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527621 0.000000 3 C 2.541702 1.400193 0.000000 4 C 3.833214 2.434738 1.396335 0.000000 5 C 4.346763 2.819178 2.419264 1.395435 0.000000 6 C 3.840525 2.434071 2.782213 2.410870 1.396648 7 C 2.555351 1.402563 2.405401 2.784529 2.420588 8 H 2.762972 2.160787 3.395676 3.871483 3.399303 9 H 4.705662 3.413748 3.868766 3.398077 2.157072 10 H 5.433029 3.905447 3.405305 2.157992 1.086269 11 H 4.694073 3.413969 2.152899 1.086580 2.156630 12 H 2.732491 2.153596 1.087616 2.151893 3.401319 13 C 1.515280 2.510835 3.577321 4.752463 5.098321 14 C 2.527317 3.476560 4.218796 5.395880 5.905000 15 H 2.791979 3.722715 4.138560 5.361345 6.104207 16 H 3.517706 4.378316 5.163171 6.244759 6.633602 17 H 2.220475 2.945118 4.203228 5.219942 5.284487 18 C 1.553953 2.541758 3.601285 4.773228 5.119224 19 C 2.556899 3.892735 4.847827 6.122799 6.582277 20 C 3.623120 4.933140 6.030285 7.263173 7.572546 21 H 4.511039 5.901960 6.929637 8.209590 8.595136 22 H 3.931089 5.059900 6.295174 7.421750 7.530227 23 H 2.888693 4.262280 4.961800 6.299027 6.965483 24 H 2.157952 2.687539 3.445208 4.507035 4.920443 25 H 2.184802 2.815780 4.071428 5.060639 5.107050 26 H 1.097749 2.129697 2.567848 3.963012 4.783888 6 7 8 9 10 6 C 0.000000 7 C 1.395113 0.000000 8 H 2.146265 1.087044 0.000000 9 H 1.086582 2.151288 2.462948 0.000000 10 H 2.158837 3.405897 4.295224 2.489137 0.000000 11 H 3.398676 3.871076 4.958052 4.300648 2.489312 12 H 3.869810 3.393181 4.298608 4.956373 4.299301 13 C 4.414826 3.118721 2.999181 5.122797 6.149797 14 C 5.400794 4.227519 4.217953 6.143471 6.920129 15 H 5.832362 4.733829 4.925961 6.689811 7.107777 16 H 6.044188 4.921633 4.770729 6.671479 7.603521 17 H 4.348695 3.060503 2.579754 4.850394 6.291556 18 C 4.437530 3.145897 3.028220 5.144046 6.169079 19 C 5.917511 4.588148 4.356986 6.605736 7.643608 20 C 6.735685 5.386520 4.909649 7.279061 8.619961 21 H 7.795940 6.436952 5.974062 8.357127 9.652072 22 H 6.535526 5.225416 4.559861 6.929047 8.539863 23 H 6.490337 5.203587 5.151202 7.285998 8.028480 24 H 4.421449 3.334156 3.439447 5.167885 5.916099 25 H 4.172576 2.899502 2.443564 4.677071 6.108880 26 H 4.563752 3.423297 3.805205 5.526997 5.848031 11 12 13 14 15 11 H 0.000000 12 H 2.471492 0.000000 13 C 5.635225 3.799504 0.000000 14 C 6.135038 4.196264 1.332859 0.000000 15 H 5.944669 3.843725 2.118248 1.088100 0.000000 16 H 6.992621 5.201930 2.115952 1.086306 1.849690 17 H 6.195908 4.630698 1.090724 2.093069 3.076094 18 C 5.653723 3.821447 2.541808 3.664864 4.014612 19 C 6.930221 4.824997 3.069078 3.853113 4.113685 20 C 8.132495 6.094562 3.730185 4.459236 4.896564 21 H 9.034873 6.880806 4.516217 5.018036 5.356491 22 H 8.370070 6.536553 3.899104 4.779622 5.408292 23 H 6.978749 4.696244 3.494516 3.993565 3.966152 24 H 5.296985 3.622386 3.466936 4.544587 4.732333 25 H 6.040736 4.529567 2.799455 4.071105 4.649230 26 H 4.626051 2.296199 2.123440 2.620762 2.435422 16 17 18 19 20 16 H 0.000000 17 H 2.434216 0.000000 18 C 4.538799 2.806744 0.000000 19 C 4.614288 3.370522 1.505799 0.000000 20 C 4.977422 3.712234 2.522800 1.333418 0.000000 21 H 5.442971 4.558754 3.512435 2.117747 1.086425 22 H 5.182451 3.573059 2.790519 2.117745 1.088157 23 H 4.820250 4.053847 2.210352 1.091406 2.092829 24 H 5.494807 3.806017 1.099012 2.142360 3.221745 25 H 4.785942 2.628686 1.097011 2.140119 2.645448 26 H 3.702996 3.078450 2.155570 2.747784 3.966937 21 22 23 24 25 21 H 0.000000 22 H 1.849694 0.000000 23 H 2.435035 3.075621 0.000000 24 H 4.133013 3.537192 2.558420 0.000000 25 H 3.729028 2.457783 3.094514 1.759741 0.000000 26 H 4.684736 4.522232 2.639702 2.488719 3.067794 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.707413 0.305785 -0.334303 2 6 0 0.787979 0.048342 -0.157800 3 6 0 1.692215 0.402157 -1.166617 4 6 0 3.061553 0.171483 -1.020148 5 6 0 3.551521 -0.419419 0.145187 6 6 0 2.660825 -0.776880 1.159834 7 6 0 1.293481 -0.545144 1.008144 8 1 0 0.616021 -0.827674 1.809947 9 1 0 3.030553 -1.236760 2.072233 10 1 0 4.616313 -0.599510 0.262514 11 1 0 3.743856 0.454588 -1.816998 12 1 0 1.320648 0.864590 -2.078211 13 6 0 -1.224838 1.270752 0.713163 14 6 0 -1.544137 2.544820 0.486642 15 1 0 -1.472987 2.985270 -0.505781 16 1 0 -1.892626 3.195909 1.283321 17 1 0 -1.324366 0.870097 1.722741 18 6 0 -1.508584 -1.025708 -0.338763 19 6 0 -2.966240 -0.844300 -0.670063 20 6 0 -3.983650 -1.170648 0.127671 21 1 0 -5.016983 -1.017201 -0.170650 22 1 0 -3.821025 -1.611250 1.109255 23 1 0 -3.179290 -0.408134 -1.647579 24 1 0 -1.041530 -1.692612 -1.076954 25 1 0 -1.411106 -1.521406 0.635001 26 1 0 -0.843752 0.776642 -1.316523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7615432 0.5066962 0.4681529 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.5081918816 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.001745 0.000176 -0.003772 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.658428338 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322157 0.001264440 0.000520979 2 6 -0.000433196 -0.000223039 -0.000383162 3 6 -0.000154923 -0.000045370 0.000449950 4 6 -0.000619103 -0.000061770 -0.000133996 5 6 0.000143806 0.000017739 -0.000600380 6 6 0.000473348 -0.000029843 -0.000370560 7 6 0.000046807 0.000064930 0.000743652 8 1 -0.000140555 0.000018349 -0.000165665 9 1 -0.000269403 -0.000001153 0.000204075 10 1 -0.000016321 -0.000003613 0.000301600 11 1 0.000281048 -0.000013669 0.000163626 12 1 0.000118006 0.000079190 -0.000206760 13 6 0.000736281 -0.000300118 -0.000157827 14 6 -0.000393741 -0.000889027 -0.000288526 15 1 0.000170074 0.000207815 0.000176561 16 1 0.000000710 0.000214951 -0.000242369 17 1 -0.000140362 0.000121496 0.000751206 18 6 -0.000219065 -0.000750568 -0.001728831 19 6 -0.000387194 -0.000017883 0.000627045 20 6 0.000480243 -0.000500307 0.000493726 21 1 -0.000095899 -0.000009753 -0.000234301 22 1 -0.000204818 0.000171673 -0.000076272 23 1 0.000179017 0.000421224 -0.000075687 24 1 0.000027242 -0.000186145 0.000122710 25 1 -0.000279493 0.000255860 0.000201855 26 1 0.000375333 0.000194590 -0.000092649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728831 RMS 0.000405991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974956 RMS 0.000205739 Search for a local minimum. Step number 3 out of a maximum of 137 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= -4.35D-04 DEPred=-3.31D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7522D-01 Trust test= 1.31D+00 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00242 0.00364 0.00496 0.00636 0.01553 Eigenvalues --- 0.01573 0.01856 0.02806 0.02825 0.02830 Eigenvalues --- 0.02846 0.02860 0.02861 0.02864 0.02868 Eigenvalues --- 0.02873 0.02875 0.02876 0.02948 0.03971 Eigenvalues --- 0.04190 0.05314 0.05416 0.06418 0.09457 Eigenvalues --- 0.12941 0.15800 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16035 0.17626 0.18752 0.21873 Eigenvalues --- 0.21994 0.22000 0.22001 0.22021 0.23598 Eigenvalues --- 0.24958 0.28213 0.30650 0.31009 0.31340 Eigenvalues --- 0.31971 0.32083 0.32252 0.33247 0.33254 Eigenvalues --- 0.33271 0.33301 0.33315 0.33370 0.33436 Eigenvalues --- 0.33449 0.33508 0.33567 0.36980 0.50350 Eigenvalues --- 0.50545 0.55993 0.56596 0.56893 0.57005 Eigenvalues --- 0.57081 0.60869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.55736190D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10668 -1.10668 Iteration 1 RMS(Cart)= 0.04416565 RMS(Int)= 0.00107930 Iteration 2 RMS(Cart)= 0.00163568 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 0.00001 -0.01000 0.00790 -0.00211 2.88468 R2 2.86346 -0.00078 -0.00142 -0.00233 -0.00375 2.85971 R3 2.93655 0.00097 0.00439 0.00158 0.00597 2.94251 R4 2.07444 0.00039 -0.00460 0.00495 0.00036 2.07480 R5 2.64598 -0.00002 0.00348 -0.00201 0.00147 2.64745 R6 2.65046 0.00022 0.00503 -0.00258 0.00245 2.65291 R7 2.63869 -0.00016 0.00349 -0.00241 0.00108 2.63977 R8 2.05530 0.00021 -0.00786 0.00670 -0.00116 2.05414 R9 2.63699 -0.00036 0.00338 -0.00286 0.00052 2.63751 R10 2.05334 0.00033 -0.00752 0.00691 -0.00061 2.05273 R11 2.63928 -0.00021 0.00420 -0.00311 0.00109 2.64038 R12 2.05275 0.00030 -0.00798 0.00716 -0.00082 2.05193 R13 2.63638 -0.00028 0.00281 -0.00217 0.00064 2.63702 R14 2.05334 0.00034 -0.00745 0.00690 -0.00055 2.05279 R15 2.05421 0.00020 -0.00760 0.00649 -0.00111 2.05310 R16 2.51874 -0.00033 -0.00127 0.00008 -0.00119 2.51755 R17 2.06117 0.00021 -0.00119 0.00158 0.00039 2.06156 R18 2.05621 0.00015 -0.00137 0.00147 0.00010 2.05631 R19 2.05282 0.00025 -0.00285 0.00301 0.00015 2.05297 R20 2.84555 -0.00074 -0.00544 0.00091 -0.00454 2.84101 R21 2.07683 0.00021 -0.00561 0.00500 -0.00061 2.07622 R22 2.07305 0.00031 -0.00301 0.00342 0.00040 2.07345 R23 2.51980 -0.00024 -0.00113 0.00019 -0.00094 2.51886 R24 2.06246 0.00018 -0.00094 0.00130 0.00037 2.06282 R25 2.05305 0.00022 -0.00319 0.00313 -0.00005 2.05299 R26 2.05632 0.00017 -0.00113 0.00138 0.00025 2.05657 A1 1.94091 0.00023 0.01122 -0.00689 0.00435 1.94526 A2 1.93973 -0.00021 -0.00862 0.00456 -0.00410 1.93564 A3 1.87260 0.00015 -0.01110 0.01248 0.00135 1.87396 A4 1.95152 -0.00014 0.00397 -0.00534 -0.00136 1.95016 A5 1.87859 -0.00006 0.00149 -0.00190 -0.00040 1.87819 A6 1.87646 0.00005 0.00245 -0.00215 0.00024 1.87670 A7 2.10173 -0.00010 -0.00375 0.00216 -0.00159 2.10014 A8 2.11784 0.00029 0.00048 0.00116 0.00164 2.11949 A9 2.06361 -0.00019 0.00327 -0.00332 -0.00005 2.06356 A10 2.11296 0.00005 -0.00208 0.00199 -0.00009 2.11287 A11 2.08368 -0.00015 -0.00420 0.00181 -0.00239 2.08129 A12 2.08655 0.00010 0.00628 -0.00380 0.00248 2.08902 A13 2.09657 0.00003 0.00033 -0.00024 0.00010 2.09667 A14 2.08958 -0.00001 -0.00200 0.00154 -0.00046 2.08913 A15 2.09703 -0.00002 0.00167 -0.00131 0.00036 2.09739 A16 2.08420 0.00006 0.00046 -0.00027 0.00019 2.08439 A17 2.09969 -0.00001 -0.00006 0.00018 0.00012 2.09981 A18 2.09929 -0.00005 -0.00040 0.00009 -0.00031 2.09898 A19 2.09849 0.00003 0.00096 -0.00061 0.00034 2.09883 A20 2.09596 -0.00006 0.00099 -0.00114 -0.00015 2.09580 A21 2.08874 0.00003 -0.00194 0.00175 -0.00019 2.08855 A22 2.11053 0.00001 -0.00293 0.00245 -0.00049 2.11005 A23 2.09269 -0.00009 -0.00201 0.00068 -0.00133 2.09137 A24 2.07995 0.00007 0.00494 -0.00312 0.00182 2.08177 A25 2.18103 0.00011 0.00422 -0.00235 0.00183 2.18286 A26 2.02314 -0.00026 -0.01014 0.00544 -0.00473 2.01841 A27 2.07896 0.00015 0.00617 -0.00321 0.00292 2.08188 A28 2.12501 0.00005 0.00330 -0.00206 0.00124 2.12625 A29 2.12367 0.00013 0.00338 -0.00131 0.00206 2.12573 A30 2.03450 -0.00018 -0.00668 0.00340 -0.00329 2.03121 A31 1.97849 0.00020 0.00613 -0.00297 0.00318 1.98167 A32 1.87840 -0.00016 -0.01257 0.00704 -0.00562 1.87278 A33 1.91645 -0.00015 -0.01022 0.00658 -0.00369 1.91276 A34 1.91422 -0.00002 0.01554 -0.01157 0.00400 1.91822 A35 1.91320 0.00005 0.00340 -0.00093 0.00249 1.91569 A36 1.85903 0.00006 -0.00277 0.00221 -0.00073 1.85830 A37 2.18646 -0.00000 0.00355 -0.00252 0.00103 2.18749 A38 2.01991 -0.00002 -0.00562 0.00396 -0.00167 2.01824 A39 2.07681 0.00002 0.00209 -0.00144 0.00064 2.07746 A40 2.12572 0.00009 0.00355 -0.00183 0.00170 2.12742 A41 2.12320 0.00009 0.00288 -0.00140 0.00147 2.12468 A42 2.03424 -0.00017 -0.00646 0.00331 -0.00316 2.03109 D1 -2.05536 -0.00014 -0.00025 -0.00888 -0.00913 -2.06449 D2 1.08714 -0.00012 0.00006 -0.00739 -0.00733 1.07981 D3 2.04155 0.00003 -0.00741 -0.00015 -0.00753 2.03403 D4 -1.09913 0.00006 -0.00710 0.00134 -0.00573 -1.10486 D5 -0.00530 -0.00000 0.00118 -0.00750 -0.00637 -0.01167 D6 3.13720 0.00002 0.00149 -0.00601 -0.00457 3.13263 D7 1.84645 0.00048 0.08605 0.00825 0.09427 1.94072 D8 -1.28348 0.00048 0.07045 0.02049 0.09096 -1.19251 D9 -2.25707 0.00027 0.08617 0.00500 0.09116 -2.16591 D10 0.89619 0.00027 0.07057 0.01724 0.08785 0.98404 D11 -0.19998 0.00021 0.09232 -0.00185 0.09043 -0.10955 D12 2.95328 0.00021 0.07672 0.01039 0.08712 3.04041 D13 -3.02393 0.00000 0.01408 -0.01598 -0.00189 -3.02582 D14 -0.90389 -0.00000 0.02883 -0.02753 0.00123 -0.90266 D15 1.11296 -0.00009 0.01293 -0.01759 -0.00461 1.10835 D16 1.07893 -0.00003 0.00288 -0.00637 -0.00348 1.07546 D17 -3.08421 -0.00004 0.01762 -0.01793 -0.00036 -3.08457 D18 -1.06735 -0.00013 0.00173 -0.00799 -0.00620 -1.07356 D19 -0.97943 0.00010 -0.00269 0.00032 -0.00237 -0.98180 D20 1.14061 0.00009 0.01205 -0.01124 0.00075 1.14136 D21 -3.12572 0.00000 -0.00384 -0.00130 -0.00509 -3.13082 D22 -3.14019 0.00006 0.00125 0.00247 0.00372 -3.13647 D23 0.00206 0.00006 0.00140 0.00222 0.00361 0.00567 D24 0.00052 0.00004 0.00095 0.00103 0.00198 0.00249 D25 -3.14042 0.00004 0.00110 0.00078 0.00187 -3.13854 D26 3.14100 -0.00005 -0.00028 -0.00275 -0.00304 3.13797 D27 -0.00433 -0.00003 -0.00138 -0.00099 -0.00236 -0.00670 D28 0.00030 -0.00003 0.00003 -0.00130 -0.00127 -0.00097 D29 3.13815 -0.00001 -0.00107 0.00047 -0.00060 3.13755 D30 -0.00087 -0.00003 -0.00127 -0.00024 -0.00151 -0.00237 D31 3.14142 -0.00002 -0.00080 -0.00006 -0.00086 3.14056 D32 3.14007 -0.00002 -0.00142 0.00002 -0.00141 3.13866 D33 -0.00083 -0.00001 -0.00095 0.00020 -0.00075 -0.00159 D34 0.00038 0.00000 0.00060 -0.00031 0.00029 0.00067 D35 -3.14077 0.00001 0.00055 0.00003 0.00058 -3.14020 D36 3.14128 -0.00001 0.00012 -0.00049 -0.00037 3.14091 D37 0.00012 -0.00000 0.00008 -0.00015 -0.00008 0.00005 D38 0.00043 0.00001 0.00037 0.00004 0.00041 0.00084 D39 -3.14052 0.00001 0.00005 0.00017 0.00022 -3.14031 D40 3.14159 -0.00000 0.00041 -0.00030 0.00012 -3.14148 D41 0.00063 -0.00000 0.00009 -0.00017 -0.00007 0.00056 D42 -0.00078 0.00001 -0.00068 0.00078 0.00010 -0.00068 D43 -3.13866 -0.00001 0.00042 -0.00098 -0.00056 -3.13922 D44 3.14018 0.00001 -0.00036 0.00065 0.00029 3.14046 D45 0.00230 -0.00001 0.00074 -0.00111 -0.00037 0.00193 D46 0.02548 -0.00022 0.00277 -0.01237 -0.00964 0.01585 D47 -3.12031 -0.00011 -0.00214 -0.00339 -0.00557 -3.12588 D48 -3.12812 -0.00023 0.01860 -0.02491 -0.00627 -3.13439 D49 0.00927 -0.00012 0.01370 -0.01594 -0.00220 0.00707 D50 -2.09080 -0.00021 -0.05700 0.00166 -0.05532 -2.14611 D51 1.05019 -0.00023 -0.04966 -0.00550 -0.05514 0.99505 D52 2.09256 -0.00013 -0.05595 0.00285 -0.05311 2.03945 D53 -1.04964 -0.00015 -0.04861 -0.00431 -0.05293 -1.10257 D54 0.05729 -0.00022 -0.06340 0.00741 -0.05600 0.00129 D55 -3.08492 -0.00024 -0.05606 0.00025 -0.05582 -3.14074 D56 -3.13853 -0.00001 0.00952 -0.00830 0.00123 -3.13730 D57 -0.00447 0.00014 0.00162 0.00515 0.00679 0.00231 D58 0.00369 0.00001 0.00199 -0.00093 0.00105 0.00474 D59 3.13774 0.00016 -0.00591 0.01252 0.00660 -3.13884 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.259075 0.001800 NO RMS Displacement 0.044093 0.001200 NO Predicted change in Energy=-1.360838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004983 0.083184 0.003000 2 6 0 -0.011489 0.027238 1.528466 3 6 0 1.194618 -0.014482 2.240005 4 6 0 1.206376 -0.072026 3.635676 5 6 0 0.005283 -0.086008 4.346441 6 6 0 -1.205145 -0.042809 3.649847 7 6 0 -1.212320 0.012803 2.255524 8 1 0 -2.162614 0.048116 1.730091 9 1 0 -2.146201 -0.051972 4.192395 10 1 0 0.011025 -0.129388 5.431396 11 1 0 2.154385 -0.104560 4.164990 12 1 0 2.134286 -0.001176 1.693723 13 6 0 -0.653976 1.351495 -0.507152 14 6 0 -0.012632 2.348399 -1.115173 15 1 0 1.058083 2.310349 -1.305439 16 1 0 -0.530536 3.243498 -1.448053 17 1 0 -1.729663 1.430309 -0.343399 18 6 0 -0.669341 -1.188306 -0.602419 19 6 0 -0.554693 -1.270891 -2.099163 20 6 0 -1.578687 -1.373835 -2.946227 21 1 0 -1.430850 -1.433717 -4.020851 22 1 0 -2.609168 -1.404266 -2.597571 23 1 0 0.461265 -1.241567 -2.497356 24 1 0 -0.185802 -2.060587 -0.141514 25 1 0 -1.725792 -1.226799 -0.308599 26 1 0 1.044271 0.093730 -0.320139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526506 0.000000 3 C 2.540231 1.400972 0.000000 4 C 3.832469 2.435853 1.396906 0.000000 5 C 4.346748 2.820299 2.420063 1.395710 0.000000 6 C 3.841323 2.435155 2.783401 2.411739 1.397227 7 C 2.556654 1.403857 2.407142 2.786055 2.421622 8 H 2.763955 2.160655 3.396312 3.872438 3.400449 9 H 4.706816 3.414643 3.869664 3.398544 2.157260 10 H 5.432580 3.906136 3.405741 2.157953 1.085837 11 H 4.692577 3.414621 2.152866 1.086257 2.156829 12 H 2.728027 2.152316 1.087004 2.153421 3.402465 13 C 1.513294 2.512009 3.581908 4.759238 5.104743 14 C 2.526177 3.518042 4.277602 5.469462 5.979623 15 H 2.793275 3.793099 4.241893 5.487470 6.228536 16 H 3.517007 4.412868 5.214630 6.312992 6.704392 17 H 2.215685 2.902518 4.160868 5.168208 5.225309 18 C 1.557110 2.539880 3.596051 4.767164 5.114822 19 C 2.560232 3.891003 4.844279 6.117763 6.577487 20 C 3.646558 4.943885 6.036230 7.264484 7.573009 21 H 4.530504 5.911337 6.935823 8.211673 8.595952 22 H 3.969541 5.081469 6.308917 7.428769 7.536078 23 H 2.867775 4.247424 4.948347 6.287854 6.955631 24 H 2.156232 2.679223 3.429831 4.489955 4.906854 25 H 2.185025 2.808248 4.061268 5.048606 5.095825 26 H 1.097936 2.129881 2.566837 3.962604 4.784221 6 7 8 9 10 6 C 0.000000 7 C 1.395450 0.000000 8 H 2.147202 1.086456 0.000000 9 H 1.086291 2.151232 2.464392 0.000000 10 H 2.158815 3.406311 4.296030 2.488923 0.000000 11 H 3.399357 3.872278 4.958681 4.300995 2.489657 12 H 3.870395 3.393462 4.297336 4.956663 4.300567 13 C 4.419107 3.120292 2.996672 5.126616 6.156427 14 C 5.463093 4.272688 4.243732 6.203562 6.999826 15 H 5.934174 4.807692 4.970416 6.787796 7.241104 16 H 6.102745 4.961724 4.793198 6.729424 7.680916 17 H 4.288498 3.005224 2.529282 4.789999 6.229840 18 C 4.436329 3.147273 3.033020 5.144183 6.163695 19 C 5.914592 4.587335 4.357566 6.603209 7.637564 20 C 6.739389 5.395851 4.922486 7.282124 8.617448 21 H 7.799050 6.444615 5.983698 8.359328 9.650143 22 H 6.546379 5.245169 4.586664 6.938781 8.541372 23 H 6.480899 5.192706 5.139974 7.277829 8.019026 24 H 4.414171 3.331437 3.443446 5.163377 5.901321 25 H 4.164397 2.893958 2.443866 4.670751 6.096588 26 H 4.565009 3.425316 3.806525 5.528409 5.847866 11 12 13 14 15 11 H 0.000000 12 H 2.473510 0.000000 13 C 5.642331 3.801049 0.000000 14 C 6.212334 4.244956 1.332228 0.000000 15 H 6.079412 3.936538 2.118446 1.088154 0.000000 16 H 7.065730 5.244038 2.116650 1.086386 1.847922 17 H 6.145505 4.596642 1.090930 2.094450 3.077584 18 C 5.645894 3.813380 2.541634 3.633520 3.964697 19 C 6.923803 4.819623 3.069408 3.789634 4.007035 20 C 8.131193 6.099139 3.772480 4.433996 4.818502 21 H 9.034853 6.886126 4.550497 4.975813 5.252265 22 H 8.373345 6.548604 3.973266 4.798124 5.377425 23 H 6.967517 4.680033 3.453788 3.875935 3.793807 24 H 5.277167 3.604452 3.463407 4.518536 4.691168 25 H 6.027288 4.517926 2.799253 4.045680 4.610323 26 H 4.624722 2.291894 2.121554 2.613935 2.425780 16 17 18 19 20 16 H 0.000000 17 H 2.438405 0.000000 18 C 4.513895 2.836992 0.000000 19 C 4.561166 3.429249 1.503399 0.000000 20 C 4.966176 3.828934 2.520866 1.332921 0.000000 21 H 5.413519 4.670716 3.510812 2.118266 1.086397 22 H 5.219560 3.726880 2.791093 2.118270 1.088291 23 H 4.711742 4.071686 2.207237 1.091599 2.092937 24 H 5.473500 3.822385 1.098689 2.142917 3.205959 25 H 4.765559 2.657340 1.097225 2.139986 2.645816 26 H 3.697735 3.079236 2.158649 2.753871 3.991240 21 22 23 24 25 21 H 0.000000 22 H 1.847978 0.000000 23 H 2.436814 3.076373 0.000000 24 H 4.122181 3.512219 2.576720 0.000000 25 H 3.729695 2.459927 3.094204 1.759173 0.000000 26 H 4.706866 4.558323 2.619769 2.487181 3.068743 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.698194 0.322516 -0.326874 2 6 0 0.795859 0.062268 -0.152809 3 6 0 1.697914 0.414056 -1.165361 4 6 0 3.067412 0.177334 -1.024696 5 6 0 3.560008 -0.415842 0.138704 6 6 0 2.672007 -0.770061 1.157639 7 6 0 1.304478 -0.533423 1.012212 8 1 0 0.628504 -0.813163 1.815449 9 1 0 3.043995 -1.231246 2.068112 10 1 0 4.624133 -0.600008 0.251675 11 1 0 3.747008 0.458142 -1.824226 12 1 0 1.322315 0.878939 -2.073319 13 6 0 -1.219753 1.278088 0.724278 14 6 0 -1.636725 2.521341 0.489150 15 1 0 -1.643756 2.944251 -0.513435 16 1 0 -1.988341 3.167907 1.288246 17 1 0 -1.236717 0.893666 1.745092 18 6 0 -1.497254 -1.013880 -0.338633 19 6 0 -2.954516 -0.839325 -0.664401 20 6 0 -3.969015 -1.230258 0.106731 21 1 0 -5.004155 -1.079056 -0.186322 22 1 0 -3.804349 -1.720424 1.064332 23 1 0 -3.170422 -0.349292 -1.615632 24 1 0 -1.024056 -1.671017 -1.081178 25 1 0 -1.391484 -1.514370 0.632050 26 1 0 -0.835999 0.798789 -1.306485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7611367 0.5048718 0.4665314 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.1929363730 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.002256 0.000202 -0.004144 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.658601621 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202312 0.000182602 -0.000332545 2 6 -0.000350326 0.000143725 0.000811651 3 6 -0.001344404 -0.000090843 0.000707258 4 6 -0.000903991 0.000035116 -0.000678953 5 6 -0.000018025 0.000043065 -0.001341720 6 6 0.000926851 -0.000007126 -0.000629297 7 6 0.001480061 0.000028029 0.000553310 8 1 -0.000584864 -0.000024910 -0.000160088 9 1 -0.000431416 0.000002145 0.000312247 10 1 -0.000003211 -0.000031236 0.000580122 11 1 0.000442854 -0.000009212 0.000317380 12 1 0.000594124 0.000032571 -0.000145426 13 6 -0.000145217 -0.000623411 0.000465906 14 6 0.000094577 0.000109020 -0.000273705 15 1 0.000172803 -0.000069853 0.000178845 16 1 -0.000248609 0.000061629 -0.000217507 17 1 -0.000043326 0.000419546 0.000184215 18 6 -0.000401904 0.000545145 0.000245730 19 6 0.000401027 0.000148688 0.000024570 20 6 -0.000242659 -0.000135049 0.000008591 21 1 0.000179466 -0.000110433 -0.000233063 22 1 -0.000071984 0.000060449 0.000151826 23 1 0.000034640 0.000060153 -0.000201913 24 1 0.000192857 -0.000658530 -0.000090302 25 1 -0.000187946 -0.000056965 -0.000042524 26 1 0.000256309 -0.000054316 -0.000194607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480061 RMS 0.000431082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779003 RMS 0.000235733 Search for a local minimum. Step number 4 out of a maximum of 137 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= -1.73D-04 DEPred=-1.36D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.1356D+00 7.8201D-01 Trust test= 1.27D+00 RLast= 2.61D-01 DXMaxT set to 7.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00496 0.00637 0.01557 Eigenvalues --- 0.01583 0.01855 0.02805 0.02825 0.02830 Eigenvalues --- 0.02846 0.02860 0.02861 0.02864 0.02868 Eigenvalues --- 0.02869 0.02875 0.02893 0.02939 0.03959 Eigenvalues --- 0.04197 0.05339 0.05445 0.06379 0.09757 Eigenvalues --- 0.12983 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16537 0.17829 0.18877 0.21946 Eigenvalues --- 0.21996 0.22001 0.22002 0.22086 0.23678 Eigenvalues --- 0.24992 0.28278 0.30792 0.31163 0.31513 Eigenvalues --- 0.31988 0.32139 0.32222 0.33247 0.33255 Eigenvalues --- 0.33270 0.33304 0.33318 0.33371 0.33436 Eigenvalues --- 0.33453 0.33508 0.33565 0.38716 0.50362 Eigenvalues --- 0.50594 0.56049 0.56608 0.56916 0.57079 Eigenvalues --- 0.57107 0.59494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.01588919D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35045 -0.13537 -0.21509 Iteration 1 RMS(Cart)= 0.02376680 RMS(Int)= 0.00032903 Iteration 2 RMS(Cart)= 0.00052207 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88468 0.00032 -0.00268 0.00223 -0.00046 2.88422 R2 2.85971 -0.00013 -0.00159 0.00026 -0.00133 2.85838 R3 2.94251 0.00021 0.00294 -0.00053 0.00241 2.94492 R4 2.07480 0.00030 -0.00077 0.00133 0.00056 2.07536 R5 2.64745 -0.00058 0.00119 -0.00178 -0.00059 2.64686 R6 2.65291 -0.00078 0.00183 -0.00243 -0.00060 2.65231 R7 2.63977 -0.00074 0.00106 -0.00200 -0.00094 2.63883 R8 2.05414 0.00059 -0.00193 0.00266 0.00072 2.05486 R9 2.63751 -0.00075 0.00084 -0.00191 -0.00108 2.63643 R10 2.05273 0.00054 -0.00168 0.00242 0.00074 2.05347 R11 2.64038 -0.00076 0.00120 -0.00211 -0.00091 2.63947 R12 2.05193 0.00058 -0.00184 0.00260 0.00077 2.05270 R13 2.63702 -0.00070 0.00077 -0.00180 -0.00103 2.63599 R14 2.05279 0.00053 -0.00164 0.00236 0.00072 2.05352 R15 2.05310 0.00059 -0.00187 0.00263 0.00076 2.05386 R16 2.51755 0.00023 -0.00066 0.00072 0.00006 2.51760 R17 2.06156 0.00010 -0.00010 0.00038 0.00028 2.06184 R18 2.05631 0.00014 -0.00023 0.00056 0.00033 2.05664 R19 2.05297 0.00024 -0.00050 0.00097 0.00047 2.05344 R20 2.84101 0.00027 -0.00265 0.00202 -0.00063 2.84038 R21 2.07622 0.00057 -0.00130 0.00240 0.00110 2.07732 R22 2.07345 0.00017 -0.00044 0.00077 0.00033 2.07378 R23 2.51886 0.00016 -0.00055 0.00056 0.00001 2.51886 R24 2.06282 0.00011 -0.00005 0.00038 0.00033 2.06315 R25 2.05299 0.00026 -0.00064 0.00110 0.00047 2.05346 R26 2.05657 0.00012 -0.00013 0.00044 0.00031 2.05688 A1 1.94526 -0.00016 0.00371 -0.00251 0.00120 1.94646 A2 1.93564 0.00018 -0.00311 0.00223 -0.00089 1.93475 A3 1.87396 0.00011 -0.00168 0.00277 0.00108 1.87503 A4 1.95016 -0.00005 0.00030 -0.00089 -0.00058 1.94958 A5 1.87819 0.00008 0.00015 0.00030 0.00045 1.87864 A6 1.87670 -0.00015 0.00056 -0.00178 -0.00124 1.87546 A7 2.10014 0.00014 -0.00129 0.00113 -0.00016 2.09998 A8 2.11949 0.00006 0.00067 -0.00004 0.00063 2.12011 A9 2.06356 -0.00020 0.00062 -0.00109 -0.00047 2.06308 A10 2.11287 0.00013 -0.00044 0.00078 0.00034 2.11321 A11 2.08129 0.00011 -0.00165 0.00153 -0.00013 2.08116 A12 2.08902 -0.00024 0.00209 -0.00231 -0.00022 2.08881 A13 2.09667 -0.00004 0.00010 -0.00025 -0.00015 2.09652 A14 2.08913 0.00008 -0.00055 0.00073 0.00019 2.08931 A15 2.09739 -0.00004 0.00045 -0.00049 -0.00004 2.09735 A16 2.08439 0.00001 0.00015 -0.00007 0.00009 2.08448 A17 2.09981 0.00000 0.00003 0.00003 0.00006 2.09987 A18 2.09898 -0.00001 -0.00018 0.00004 -0.00015 2.09884 A19 2.09883 -0.00002 0.00031 -0.00027 0.00003 2.09887 A20 2.09580 -0.00005 0.00014 -0.00034 -0.00020 2.09560 A21 2.08855 0.00007 -0.00045 0.00062 0.00017 2.08872 A22 2.11005 0.00013 -0.00074 0.00090 0.00016 2.11021 A23 2.09137 0.00008 -0.00085 0.00101 0.00016 2.09153 A24 2.08177 -0.00021 0.00160 -0.00191 -0.00032 2.08145 A25 2.18286 -0.00014 0.00146 -0.00127 0.00018 2.18304 A26 2.01841 0.00037 -0.00363 0.00382 0.00018 2.01859 A27 2.08188 -0.00023 0.00222 -0.00254 -0.00033 2.08155 A28 2.12625 -0.00012 0.00107 -0.00124 -0.00017 2.12608 A29 2.12573 -0.00006 0.00138 -0.00095 0.00043 2.12615 A30 2.03121 0.00018 -0.00245 0.00219 -0.00026 2.03095 A31 1.98167 -0.00013 0.00230 -0.00167 0.00064 1.98231 A32 1.87278 0.00028 -0.00441 0.00378 -0.00066 1.87212 A33 1.91276 0.00014 -0.00328 0.00339 0.00009 1.91285 A34 1.91822 -0.00026 0.00442 -0.00530 -0.00087 1.91735 A35 1.91569 0.00002 0.00153 -0.00050 0.00104 1.91674 A36 1.85830 -0.00003 -0.00079 0.00050 -0.00036 1.85795 A37 2.18749 -0.00014 0.00105 -0.00112 -0.00008 2.18741 A38 2.01824 0.00025 -0.00168 0.00217 0.00048 2.01873 A39 2.07746 -0.00010 0.00063 -0.00105 -0.00042 2.07704 A40 2.12742 -0.00011 0.00129 -0.00122 0.00007 2.12749 A41 2.12468 -0.00008 0.00108 -0.00094 0.00013 2.12481 A42 2.03109 0.00018 -0.00236 0.00216 -0.00020 2.03089 D1 -2.06449 -0.00005 -0.00325 0.00016 -0.00309 -2.06758 D2 1.07981 -0.00003 -0.00256 0.00103 -0.00153 1.07829 D3 2.03403 0.00000 -0.00408 0.00151 -0.00255 2.03147 D4 -1.10486 0.00002 -0.00339 0.00238 -0.00099 -1.10585 D5 -0.01167 0.00002 -0.00200 0.00080 -0.00121 -0.01288 D6 3.13263 0.00004 -0.00131 0.00167 0.00035 3.13298 D7 1.94072 0.00015 0.04976 0.00278 0.05253 1.99325 D8 -1.19251 0.00012 0.04557 0.00219 0.04777 -1.14474 D9 -2.16591 0.00023 0.04869 0.00315 0.05184 -2.11407 D10 0.98404 0.00019 0.04450 0.00256 0.04707 1.03112 D11 -0.10955 0.00006 0.04963 0.00065 0.05028 -0.05927 D12 3.04041 0.00003 0.04544 0.00006 0.04551 3.08592 D13 -3.02582 0.00000 0.00208 0.00252 0.00460 -3.02122 D14 -0.90266 -0.00022 0.00603 -0.00257 0.00344 -0.89922 D15 1.10835 -0.00003 0.00090 0.00179 0.00271 1.11106 D16 1.07546 0.00012 -0.00066 0.00478 0.00413 1.07958 D17 -3.08457 -0.00010 0.00330 -0.00031 0.00297 -3.08160 D18 -1.07356 0.00009 -0.00184 0.00406 0.00224 -1.07132 D19 -0.98180 0.00014 -0.00135 0.00602 0.00467 -0.97713 D20 1.14136 -0.00007 0.00260 0.00093 0.00352 1.14487 D21 -3.13082 0.00011 -0.00253 0.00530 0.00279 -3.12803 D22 -3.13647 0.00002 0.00154 0.00032 0.00187 -3.13461 D23 0.00567 0.00003 0.00154 0.00079 0.00233 0.00800 D24 0.00249 0.00000 0.00088 -0.00052 0.00036 0.00285 D25 -3.13854 0.00001 0.00087 -0.00005 0.00082 -3.13773 D26 3.13797 -0.00003 -0.00112 -0.00074 -0.00186 3.13611 D27 -0.00670 0.00000 -0.00110 0.00029 -0.00081 -0.00750 D28 -0.00097 -0.00001 -0.00044 0.00011 -0.00033 -0.00130 D29 3.13755 0.00002 -0.00042 0.00114 0.00072 3.13827 D30 -0.00237 0.00001 -0.00077 0.00065 -0.00013 -0.00250 D31 3.14056 0.00001 -0.00045 0.00048 0.00002 3.14058 D32 3.13866 -0.00001 -0.00077 0.00018 -0.00059 3.13807 D33 -0.00159 -0.00001 -0.00045 0.00001 -0.00044 -0.00203 D34 0.00067 -0.00001 0.00022 -0.00035 -0.00013 0.00054 D35 -3.14020 -0.00001 0.00031 -0.00039 -0.00008 -3.14028 D36 3.14091 -0.00001 -0.00011 -0.00018 -0.00028 3.14063 D37 0.00005 -0.00001 -0.00001 -0.00022 -0.00023 -0.00019 D38 0.00084 0.00000 0.00021 -0.00006 0.00015 0.00099 D39 -3.14031 0.00000 0.00009 -0.00007 0.00001 -3.14029 D40 -3.14148 0.00000 0.00012 -0.00002 0.00010 -3.14138 D41 0.00056 -0.00000 -0.00001 -0.00003 -0.00003 0.00052 D42 -0.00068 0.00001 -0.00010 0.00018 0.00008 -0.00060 D43 -3.13922 -0.00002 -0.00012 -0.00085 -0.00097 -3.14019 D44 3.14046 0.00001 0.00003 0.00019 0.00022 3.14069 D45 0.00193 -0.00002 0.00001 -0.00084 -0.00083 0.00110 D46 0.01585 -0.00016 -0.00284 -0.00465 -0.00751 0.00834 D47 -3.12588 -0.00020 -0.00237 -0.00645 -0.00883 -3.13471 D48 -3.13439 -0.00012 0.00142 -0.00401 -0.00258 -3.13697 D49 0.00707 -0.00016 0.00189 -0.00581 -0.00390 0.00316 D50 -2.14611 -0.00011 -0.03046 -0.00066 -0.03111 -2.17723 D51 0.99505 -0.00003 -0.02898 0.00371 -0.02526 0.96979 D52 2.03945 -0.00019 -0.02949 -0.00059 -0.03008 2.00938 D53 -1.10257 -0.00011 -0.02800 0.00378 -0.02422 -1.12679 D54 0.00129 -0.00001 -0.03195 0.00220 -0.02975 -0.02846 D55 -3.14074 0.00007 -0.03046 0.00657 -0.02389 3.11856 D56 -3.13730 0.00013 0.00228 0.00478 0.00706 -3.13024 D57 0.00231 0.00009 0.00269 0.00301 0.00570 0.00801 D58 0.00474 0.00005 0.00075 0.00027 0.00103 0.00576 D59 -3.13884 0.00001 0.00117 -0.00149 -0.00033 -3.13917 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.137132 0.001800 NO RMS Displacement 0.023760 0.001200 NO Predicted change in Energy=-3.492178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004561 0.095625 0.010021 2 6 0 -0.012231 0.031862 1.534933 3 6 0 1.193098 -0.018557 2.246609 4 6 0 1.204426 -0.085551 3.641362 5 6 0 0.003558 -0.100303 4.351373 6 6 0 -1.206139 -0.048199 3.655085 7 6 0 -1.212854 0.016811 2.261711 8 1 0 -2.163455 0.058072 1.736433 9 1 0 -2.147565 -0.057876 4.197748 10 1 0 0.008750 -0.151131 5.436414 11 1 0 2.152478 -0.124716 4.170953 12 1 0 2.133354 -0.004151 1.700602 13 6 0 -0.651174 1.366145 -0.495553 14 6 0 -0.018531 2.339612 -1.149032 15 1 0 1.043807 2.280723 -1.378006 16 1 0 -0.535371 3.234998 -1.483596 17 1 0 -1.718337 1.466550 -0.291745 18 6 0 -0.671348 -1.173178 -0.601615 19 6 0 -0.551442 -1.253414 -2.097741 20 6 0 -1.570556 -1.384953 -2.946737 21 1 0 -1.418572 -1.447867 -4.020859 22 1 0 -2.601091 -1.438262 -2.600491 23 1 0 0.464547 -1.202168 -2.494105 24 1 0 -0.191147 -2.048236 -0.141097 25 1 0 -1.728810 -1.209863 -0.310564 26 1 0 1.044867 0.104759 -0.313604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526264 0.000000 3 C 2.539636 1.400658 0.000000 4 C 3.831594 2.435381 1.396407 0.000000 5 C 4.345778 2.819583 2.419033 1.395140 0.000000 6 C 3.840698 2.434517 2.782270 2.410894 1.396746 7 C 2.556616 1.403541 2.406260 2.785168 2.420757 8 H 2.764549 2.160800 3.395969 3.871951 3.399844 9 H 4.706706 3.414424 3.868918 3.397967 2.157020 10 H 5.432017 3.905826 3.405160 2.157812 1.086243 11 H 4.691985 3.414539 2.152853 1.086647 2.156619 12 H 2.727398 2.152272 1.087387 2.153156 3.401743 13 C 1.512592 2.512257 3.583042 4.760749 5.106058 14 C 2.525684 3.539692 4.308060 5.506806 6.017319 15 H 2.792911 3.828552 4.294975 5.551496 6.291040 16 H 3.516862 4.432299 5.242867 6.349657 6.742518 17 H 2.215293 2.881993 4.138265 5.140126 5.194083 18 C 1.558385 2.539960 3.594675 4.764904 5.112597 19 C 2.561571 3.890887 4.841660 6.114268 6.574858 20 C 3.658807 4.951880 6.039509 7.265812 7.575657 21 H 4.542002 5.918971 6.938653 8.212530 8.598410 22 H 3.988678 5.095606 6.317105 7.434549 7.543391 23 H 2.859191 4.240671 4.940252 6.279984 6.948898 24 H 2.157265 2.677292 3.425912 4.484055 4.900473 25 H 2.186346 2.809695 4.061514 5.048334 5.095673 26 H 1.098234 2.130695 2.567464 3.962756 4.784181 6 7 8 9 10 6 C 0.000000 7 C 1.394906 0.000000 8 H 2.146852 1.086859 0.000000 9 H 1.086674 2.151164 2.464096 0.000000 10 H 2.158630 3.405769 4.295591 2.488511 0.000000 11 H 3.398865 3.871782 4.958586 4.300646 2.489510 12 H 3.869645 3.392991 4.297409 4.956298 4.300213 13 C 4.419971 3.120687 2.996633 5.127777 6.158397 14 C 5.494688 4.295925 4.258173 6.234484 7.040784 15 H 5.984826 4.844105 4.992639 6.836881 7.309006 16 H 6.134766 4.984278 4.807505 6.761646 7.723243 17 H 4.258436 2.979495 2.509074 4.760637 6.197704 18 C 4.435208 3.147688 3.034605 5.143637 6.161567 19 C 5.914066 4.588655 4.361132 6.603795 7.634941 20 C 6.745648 5.405629 4.936186 7.289564 8.619382 21 H 7.805403 6.454323 5.997426 8.367139 9.651880 22 H 6.558232 5.261696 4.608628 6.951778 8.547504 23 H 6.475753 5.188195 5.137320 7.274162 8.012837 24 H 4.409235 3.328932 3.442622 5.158942 5.894709 25 H 4.165216 2.896125 2.446788 4.671971 6.096539 26 H 4.565185 3.425972 3.807646 5.529048 5.848224 11 12 13 14 15 11 H 0.000000 12 H 2.473365 0.000000 13 C 5.644413 3.801894 0.000000 14 C 6.252074 4.271328 1.332258 0.000000 15 H 6.148677 3.985673 2.118522 1.088328 0.000000 16 H 7.105359 5.268140 2.117133 1.086634 1.848132 17 H 6.118089 4.579075 1.091080 2.094401 3.077706 18 C 5.643640 3.812241 2.541617 3.614627 3.933697 19 C 6.919658 4.816243 3.072303 3.754182 3.943725 20 C 8.130848 6.101092 3.797645 4.417342 4.767913 21 H 9.033765 6.887352 4.575516 4.955048 5.191374 22 H 8.377009 6.555231 4.012187 4.800905 5.348888 23 H 6.959382 4.670731 3.440244 3.819266 3.702938 24 H 5.271269 3.601867 3.463418 4.505435 4.668506 25 H 6.027100 4.518279 2.798453 4.028257 4.583779 26 H 4.625009 2.292093 2.121498 2.612149 2.422349 16 17 18 19 20 16 H 0.000000 17 H 2.438713 0.000000 18 C 4.497599 2.856636 0.000000 19 C 4.530262 3.467199 1.503066 0.000000 20 C 4.955435 3.898960 2.520520 1.332925 0.000000 21 H 5.398793 4.742360 3.510702 2.118516 1.086644 22 H 5.230107 3.814118 2.791001 2.118487 1.088453 23 H 4.659336 4.091140 2.207400 1.091772 2.092829 24 H 5.461992 3.835196 1.099271 2.142431 3.195987 25 H 4.749430 2.676500 1.097398 2.140582 2.646717 26 H 3.696543 3.080625 2.159043 2.752450 3.999134 21 22 23 24 25 21 H 0.000000 22 H 1.848212 0.000000 23 H 2.436696 3.076556 0.000000 24 H 4.113341 3.496930 2.585036 0.000000 25 H 3.730842 2.461058 3.094952 1.759545 0.000000 26 H 4.714119 4.572065 2.607568 2.488550 3.069451 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.693258 0.328979 -0.321786 2 6 0 0.800805 0.068726 -0.149961 3 6 0 1.700467 0.416092 -1.165731 4 6 0 3.069515 0.177594 -1.028701 5 6 0 3.564354 -0.412909 0.134423 6 6 0 2.679202 -0.762521 1.156762 7 6 0 1.312154 -0.524141 1.014925 8 1 0 0.638121 -0.801448 1.821178 9 1 0 3.053537 -1.221914 2.067635 10 1 0 4.628875 -0.598738 0.244822 11 1 0 3.747500 0.455206 -1.831242 12 1 0 1.322962 0.879732 -2.073992 13 6 0 -1.214390 1.285008 0.728148 14 6 0 -1.685237 2.507251 0.484556 15 1 0 -1.735295 2.912286 -0.524354 16 1 0 -2.041432 3.153501 1.282214 17 1 0 -1.187116 0.918919 1.755616 18 6 0 -1.492073 -1.009076 -0.330099 19 6 0 -2.948549 -0.837741 -0.659538 20 6 0 -3.964046 -1.256847 0.095316 21 1 0 -4.998950 -1.112072 -0.202693 22 1 0 -3.800811 -1.766008 1.043388 23 1 0 -3.163660 -0.329761 -1.601689 24 1 0 -1.016827 -1.668163 -1.070466 25 1 0 -1.386543 -1.506822 0.642215 26 1 0 -0.834021 0.802793 -1.302502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7634765 0.5037100 0.4656159 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0727914428 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000256 0.000013 -0.002093 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.658640176 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122970 -0.000235449 -0.000350986 2 6 -0.000175118 0.000155225 0.000573645 3 6 -0.000771556 -0.000031157 0.000271611 4 6 -0.000271954 0.000033434 -0.000361014 5 6 -0.000082347 0.000020725 -0.000555491 6 6 0.000346634 -0.000005685 -0.000197740 7 6 0.000927936 0.000014692 0.000040080 8 1 -0.000360417 -0.000027888 -0.000055302 9 1 -0.000222208 0.000003195 0.000164262 10 1 0.000001090 -0.000021100 0.000313996 11 1 0.000221800 -0.000003072 0.000174092 12 1 0.000374405 0.000000909 -0.000032331 13 6 -0.000338729 -0.000452676 0.000302059 14 6 0.000198745 0.000258100 -0.000277680 15 1 0.000054117 -0.000084636 0.000148095 16 1 -0.000174599 -0.000030052 -0.000021164 17 1 0.000045682 0.000306324 -0.000006962 18 6 -0.000226594 0.000769393 0.000726126 19 6 0.000373747 -0.000063476 -0.000219891 20 6 -0.000322510 -0.000127527 -0.000110218 21 1 0.000168775 -0.000001166 -0.000070191 22 1 0.000036049 0.000074513 0.000125838 23 1 -0.000050377 0.000011481 -0.000104318 24 1 0.000118289 -0.000384639 -0.000182322 25 1 -0.000061941 -0.000120424 -0.000138100 26 1 0.000068111 -0.000059044 -0.000156096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927936 RMS 0.000275137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456706 RMS 0.000138791 Search for a local minimum. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.86D-05 DEPred=-3.49D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.3152D+00 4.1910D-01 Trust test= 1.10D+00 RLast= 1.40D-01 DXMaxT set to 7.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00252 0.00499 0.00638 0.01558 Eigenvalues --- 0.01591 0.01855 0.02808 0.02824 0.02830 Eigenvalues --- 0.02846 0.02860 0.02861 0.02862 0.02865 Eigenvalues --- 0.02868 0.02875 0.02904 0.02926 0.03947 Eigenvalues --- 0.04198 0.05342 0.05441 0.06356 0.09791 Eigenvalues --- 0.12979 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16554 0.17847 0.18938 0.21946 Eigenvalues --- 0.22001 0.22001 0.22007 0.22092 0.23653 Eigenvalues --- 0.25028 0.28517 0.30827 0.31164 0.31683 Eigenvalues --- 0.31995 0.32151 0.32224 0.33247 0.33255 Eigenvalues --- 0.33272 0.33304 0.33331 0.33371 0.33436 Eigenvalues --- 0.33463 0.33509 0.33612 0.37613 0.50357 Eigenvalues --- 0.50644 0.56055 0.56577 0.56916 0.57081 Eigenvalues --- 0.57174 0.58181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.24849301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49504 -0.61679 0.09073 0.03102 Iteration 1 RMS(Cart)= 0.00599216 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88422 0.00033 0.00031 0.00046 0.00077 2.88499 R2 2.85838 0.00004 -0.00016 0.00019 0.00003 2.85841 R3 2.94492 -0.00015 0.00034 -0.00085 -0.00051 2.94441 R4 2.07536 0.00011 0.00036 -0.00013 0.00023 2.07559 R5 2.64686 -0.00024 -0.00057 0.00001 -0.00056 2.64630 R6 2.65231 -0.00046 -0.00073 -0.00024 -0.00098 2.65133 R7 2.63883 -0.00028 -0.00070 0.00008 -0.00062 2.63821 R8 2.05486 0.00034 0.00072 0.00014 0.00086 2.05572 R9 2.63643 -0.00022 -0.00069 0.00023 -0.00046 2.63597 R10 2.05347 0.00028 0.00065 0.00001 0.00066 2.05412 R11 2.63947 -0.00031 -0.00070 0.00005 -0.00065 2.63882 R12 2.05270 0.00031 0.00070 0.00007 0.00077 2.05347 R13 2.63599 -0.00018 -0.00067 0.00023 -0.00043 2.63556 R14 2.05352 0.00027 0.00063 0.00002 0.00065 2.05417 R15 2.05386 0.00034 0.00073 0.00015 0.00088 2.05474 R16 2.51760 0.00022 0.00021 0.00022 0.00043 2.51803 R17 2.06184 -0.00002 0.00013 -0.00023 -0.00010 2.06174 R18 2.05664 0.00003 0.00019 -0.00013 0.00006 2.05670 R19 2.05344 0.00006 0.00029 -0.00017 0.00012 2.05356 R20 2.84038 0.00040 0.00039 0.00090 0.00129 2.84167 R21 2.07732 0.00028 0.00078 0.00003 0.00080 2.07812 R22 2.07378 0.00003 0.00020 -0.00021 -0.00001 2.07377 R23 2.51886 0.00013 0.00015 0.00009 0.00024 2.51910 R24 2.06315 -0.00001 0.00014 -0.00019 -0.00005 2.06310 R25 2.05346 0.00009 0.00033 -0.00012 0.00021 2.05367 R26 2.05688 0.00000 0.00015 -0.00017 -0.00002 2.05686 A1 1.94646 -0.00016 -0.00025 -0.00022 -0.00047 1.94599 A2 1.93475 0.00022 0.00030 0.00080 0.00111 1.93585 A3 1.87503 0.00005 0.00068 0.00043 0.00111 1.87615 A4 1.94958 -0.00008 -0.00023 -0.00055 -0.00079 1.94879 A5 1.87864 0.00007 0.00023 -0.00012 0.00011 1.87875 A6 1.87546 -0.00011 -0.00071 -0.00034 -0.00105 1.87441 A7 2.09998 0.00016 0.00022 0.00042 0.00064 2.10063 A8 2.12011 -0.00004 0.00010 -0.00024 -0.00014 2.11997 A9 2.06308 -0.00012 -0.00032 -0.00018 -0.00050 2.06258 A10 2.11321 0.00009 0.00024 0.00013 0.00037 2.11358 A11 2.08116 0.00012 0.00035 0.00048 0.00083 2.08199 A12 2.08881 -0.00021 -0.00059 -0.00061 -0.00120 2.08761 A13 2.09652 -0.00003 -0.00010 -0.00000 -0.00010 2.09642 A14 2.08931 0.00006 0.00020 0.00010 0.00030 2.08961 A15 2.09735 -0.00003 -0.00011 -0.00010 -0.00020 2.09715 A16 2.08448 -0.00003 0.00001 -0.00011 -0.00010 2.08438 A17 2.09987 0.00002 0.00002 0.00005 0.00006 2.09993 A18 2.09884 0.00002 -0.00002 0.00006 0.00004 2.09887 A19 2.09887 -0.00003 -0.00005 -0.00010 -0.00015 2.09872 A20 2.09560 -0.00001 -0.00011 0.00001 -0.00010 2.09550 A21 2.08872 0.00005 0.00016 0.00009 0.00025 2.08897 A22 2.11021 0.00012 0.00022 0.00026 0.00048 2.11068 A23 2.09153 0.00007 0.00030 0.00030 0.00060 2.09213 A24 2.08145 -0.00019 -0.00052 -0.00056 -0.00108 2.08037 A25 2.18304 -0.00015 -0.00025 -0.00042 -0.00067 2.18237 A26 2.01859 0.00036 0.00095 0.00117 0.00212 2.02071 A27 2.08155 -0.00021 -0.00069 -0.00076 -0.00145 2.08010 A28 2.12608 -0.00009 -0.00033 -0.00021 -0.00054 2.12554 A29 2.12615 -0.00011 -0.00014 -0.00057 -0.00071 2.12545 A30 2.03095 0.00020 0.00046 0.00079 0.00125 2.03220 A31 1.98231 -0.00007 -0.00024 0.00008 -0.00016 1.98215 A32 1.87212 0.00024 0.00071 0.00085 0.00156 1.87368 A33 1.91285 0.00016 0.00078 0.00130 0.00208 1.91493 A34 1.91735 -0.00024 -0.00135 -0.00176 -0.00312 1.91423 A35 1.91674 -0.00006 0.00012 -0.00068 -0.00057 1.91617 A36 1.85795 -0.00002 -0.00001 0.00025 0.00025 1.85820 A37 2.18741 -0.00011 -0.00026 -0.00018 -0.00045 2.18696 A38 2.01873 0.00017 0.00060 0.00032 0.00092 2.01965 A39 2.07704 -0.00006 -0.00034 -0.00013 -0.00048 2.07656 A40 2.12749 -0.00012 -0.00027 -0.00051 -0.00079 2.12670 A41 2.12481 -0.00008 -0.00020 -0.00026 -0.00046 2.12435 A42 2.03089 0.00020 0.00047 0.00079 0.00125 2.03214 D1 -2.06758 -0.00001 -0.00041 0.00360 0.00319 -2.06438 D2 1.07829 -0.00001 0.00013 0.00345 0.00358 1.08187 D3 2.03147 0.00003 -0.00014 0.00388 0.00374 2.03521 D4 -1.10585 0.00004 0.00040 0.00372 0.00413 -1.10172 D5 -0.01288 0.00001 0.00014 0.00360 0.00374 -0.00914 D6 3.13298 0.00002 0.00069 0.00344 0.00413 3.13711 D7 1.99325 -0.00001 0.01212 -0.00022 0.01190 2.00515 D8 -1.14474 -0.00000 0.01060 0.00155 0.01214 -1.13260 D9 -2.11407 0.00011 0.01215 0.00026 0.01241 -2.10167 D10 1.03112 0.00012 0.01063 0.00202 0.01265 1.04377 D11 -0.05927 -0.00003 0.01129 -0.00055 0.01075 -0.04852 D12 3.08592 -0.00002 0.00977 0.00122 0.01099 3.09691 D13 -3.02122 -0.00001 0.00211 0.00182 0.00393 -3.01729 D14 -0.89922 -0.00019 0.00074 0.00025 0.00100 -0.89822 D15 1.11106 0.00000 0.00154 0.00167 0.00321 1.11427 D16 1.07958 0.00009 0.00239 0.00191 0.00429 1.08388 D17 -3.08160 -0.00010 0.00102 0.00034 0.00136 -3.08024 D18 -1.07132 0.00009 0.00182 0.00176 0.00357 -1.06775 D19 -0.97713 0.00011 0.00268 0.00258 0.00525 -0.97188 D20 1.14487 -0.00007 0.00131 0.00101 0.00232 1.14719 D21 -3.12803 0.00012 0.00211 0.00243 0.00453 -3.12350 D22 -3.13461 -0.00000 0.00044 -0.00041 0.00003 -3.13458 D23 0.00800 0.00001 0.00067 -0.00021 0.00046 0.00846 D24 0.00285 -0.00001 -0.00009 -0.00026 -0.00035 0.00250 D25 -3.13773 0.00000 0.00015 -0.00006 0.00008 -3.13764 D26 3.13611 -0.00000 -0.00054 0.00025 -0.00029 3.13582 D27 -0.00750 0.00001 -0.00007 0.00058 0.00051 -0.00699 D28 -0.00130 0.00000 -0.00001 0.00010 0.00009 -0.00122 D29 3.13827 0.00002 0.00046 0.00043 0.00089 3.13916 D30 -0.00250 0.00001 0.00016 0.00025 0.00041 -0.00209 D31 3.14058 0.00001 0.00014 0.00019 0.00033 3.14092 D32 3.13807 0.00000 -0.00008 0.00006 -0.00002 3.13805 D33 -0.00203 -0.00000 -0.00010 0.00000 -0.00010 -0.00213 D34 0.00054 -0.00001 -0.00012 -0.00009 -0.00020 0.00033 D35 -3.14028 -0.00001 -0.00013 -0.00015 -0.00027 -3.14055 D36 3.14063 -0.00000 -0.00010 -0.00003 -0.00013 3.14050 D37 -0.00019 -0.00000 -0.00011 -0.00009 -0.00019 -0.00038 D38 0.00099 -0.00000 0.00002 -0.00007 -0.00005 0.00094 D39 -3.14029 -0.00000 -0.00002 -0.00003 -0.00005 -3.14034 D40 -3.14138 -0.00000 0.00003 -0.00001 0.00001 -3.14136 D41 0.00052 0.00000 -0.00001 0.00003 0.00002 0.00054 D42 -0.00060 0.00000 0.00005 0.00006 0.00011 -0.00049 D43 -3.14019 -0.00002 -0.00042 -0.00027 -0.00069 -3.14087 D44 3.14069 0.00000 0.00009 0.00002 0.00011 3.14080 D45 0.00110 -0.00002 -0.00039 -0.00030 -0.00069 0.00041 D46 0.00834 -0.00008 -0.00262 -0.00081 -0.00343 0.00491 D47 -3.13471 -0.00006 -0.00363 0.00171 -0.00192 -3.13663 D48 -3.13697 -0.00009 -0.00104 -0.00263 -0.00367 -3.14065 D49 0.00316 -0.00006 -0.00205 -0.00011 -0.00216 0.00100 D50 -2.17723 -0.00002 -0.00707 0.00159 -0.00548 -2.18271 D51 0.96979 -0.00000 -0.00440 -0.00029 -0.00469 0.96510 D52 2.00938 -0.00010 -0.00685 0.00171 -0.00515 2.00423 D53 -1.12679 -0.00009 -0.00418 -0.00018 -0.00436 -1.13115 D54 -0.02846 0.00010 -0.00613 0.00283 -0.00330 -0.03176 D55 3.11856 0.00011 -0.00346 0.00095 -0.00251 3.11605 D56 -3.13024 0.00001 0.00308 -0.00232 0.00076 -3.12949 D57 0.00801 0.00006 0.00195 0.00109 0.00304 0.01105 D58 0.00576 0.00000 0.00032 -0.00038 -0.00005 0.00571 D59 -3.13917 0.00005 -0.00080 0.00303 0.00223 -3.13694 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.029699 0.001800 NO RMS Displacement 0.005990 0.001200 NO Predicted change in Energy=-6.061089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005604 0.096463 0.011738 2 6 0 -0.012279 0.032054 1.537037 3 6 0 1.192834 -0.016654 2.248618 4 6 0 1.204699 -0.084203 3.643013 5 6 0 0.004210 -0.101752 4.353123 6 6 0 -1.205356 -0.051628 3.657150 7 6 0 -1.212120 0.014255 2.264045 8 1 0 -2.163754 0.053286 1.739508 9 1 0 -2.146956 -0.063544 4.200158 10 1 0 0.009645 -0.153304 5.438536 11 1 0 2.153127 -0.121714 4.172766 12 1 0 2.133948 -0.000090 1.703245 13 6 0 -0.650774 1.368391 -0.492178 14 6 0 -0.019149 2.335299 -1.156748 15 1 0 1.041079 2.269850 -1.393722 16 1 0 -0.535184 3.231342 -1.491006 17 1 0 -1.714983 1.477678 -0.278038 18 6 0 -0.675054 -1.169872 -0.601418 19 6 0 -0.550828 -1.250800 -2.097840 20 6 0 -1.567838 -1.384731 -2.949180 21 1 0 -1.412352 -1.448668 -4.022851 22 1 0 -2.599114 -1.436854 -2.604994 23 1 0 0.465827 -1.198774 -2.492318 24 1 0 -0.198106 -2.047938 -0.142231 25 1 0 -1.733573 -1.204978 -0.314053 26 1 0 1.043359 0.103619 -0.313862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526672 0.000000 3 C 2.540212 1.400364 0.000000 4 C 3.831923 2.435095 1.396081 0.000000 5 C 4.345918 2.819311 2.418472 1.394897 0.000000 6 C 3.840620 2.434197 2.781457 2.410317 1.396403 7 C 2.556428 1.403024 2.405202 2.784289 2.420158 8 H 2.764899 2.161085 3.395699 3.871526 3.399278 9 H 4.706788 3.414410 3.868450 3.397710 2.156936 10 H 5.432564 3.905961 3.405024 2.157969 1.086650 11 H 4.692747 3.414630 2.153032 1.086996 2.156565 12 H 2.729139 2.152893 1.087842 2.152505 3.401172 13 C 1.512606 2.512207 3.581787 4.759476 5.105611 14 C 2.525456 3.544215 4.312436 5.512668 6.024819 15 H 2.791859 3.834924 4.303228 5.562108 6.302842 16 H 3.516556 4.435980 5.245981 6.354384 6.749393 17 H 2.216687 2.878111 4.131877 5.132120 5.186316 18 C 1.558117 2.541040 3.597446 4.767320 5.113682 19 C 2.561778 3.892053 4.843054 6.115572 6.575963 20 C 3.660812 4.955117 6.042354 7.268792 7.578983 21 H 4.543598 5.921579 6.940388 8.214390 8.601033 22 H 3.990570 5.099591 6.320870 7.438835 7.548191 23 H 2.858354 4.240192 4.939881 6.279370 6.948137 24 H 2.158523 2.679709 3.431762 4.489119 4.902731 25 H 2.187639 2.814184 4.067340 5.054498 5.100934 26 H 1.098357 2.131976 2.569653 3.964615 4.785683 6 7 8 9 10 6 C 0.000000 7 C 1.394678 0.000000 8 H 2.146365 1.087323 0.000000 9 H 1.087019 2.151396 2.463479 0.000000 10 H 2.158681 3.405610 4.295248 2.488487 0.000000 11 H 3.398556 3.871252 4.958511 4.300564 2.489515 12 H 3.869283 3.392767 4.298186 4.956282 4.299829 13 C 4.420513 3.121788 2.999839 5.129036 6.158334 14 C 5.502556 4.302587 4.265585 6.243272 7.049237 15 H 5.995585 4.852203 5.000125 6.848342 7.322246 16 H 6.142519 4.990822 4.815445 6.770778 7.731185 17 H 4.252552 2.976015 2.510136 4.755650 6.189803 18 C 4.434759 3.146660 3.031877 5.142527 6.163056 19 C 5.914924 4.589522 4.362042 6.604694 7.636464 20 C 6.749233 5.409381 4.940324 7.293418 8.623146 21 H 7.808776 6.457964 6.002104 8.371146 9.654942 22 H 6.563220 5.266594 4.613541 6.957049 8.552866 23 H 6.474933 5.187479 5.137188 7.273556 8.012463 24 H 4.408525 3.327315 3.438001 5.156760 5.897267 25 H 4.168894 2.899143 2.446507 4.674597 6.102222 26 H 4.566154 3.426482 3.808469 5.530138 5.850185 11 12 13 14 15 11 H 0.000000 12 H 2.472588 0.000000 13 C 5.643046 3.800960 0.000000 14 C 6.257748 4.274275 1.332485 0.000000 15 H 6.159709 3.992267 2.118438 1.088359 0.000000 16 H 7.109734 5.269693 2.116981 1.086699 1.848929 17 H 6.109826 4.574226 1.091027 2.093680 3.077038 18 C 5.647129 3.817113 2.540729 3.608993 3.924863 19 C 6.921467 4.818770 3.073809 3.745457 3.927459 20 C 8.134058 6.104548 3.802308 4.410201 4.752038 21 H 9.035574 6.889325 4.580555 4.947118 5.172913 22 H 8.381612 6.559504 4.016146 4.794036 5.334590 23 H 6.959194 4.671426 3.440595 3.809019 3.683638 24 H 5.278052 3.610809 3.463910 4.502670 4.663165 25 H 6.034189 4.525369 2.797572 4.022803 4.575894 26 H 4.627331 2.295400 2.121681 2.611470 2.420466 16 17 18 19 20 16 H 0.000000 17 H 2.436915 0.000000 18 C 4.492396 2.862786 0.000000 19 C 4.523063 3.480162 1.503749 0.000000 20 C 4.949826 3.917912 2.520955 1.333051 0.000000 21 H 5.392788 4.762217 3.511060 2.118265 1.086754 22 H 5.224255 3.832873 2.790629 2.118324 1.088444 23 H 4.650869 4.101507 2.208608 1.091745 2.092629 24 H 5.459269 3.840485 1.099696 2.141086 3.192956 25 H 4.743658 2.682962 1.097394 2.140766 2.646445 26 H 3.695960 3.081845 2.158103 2.749265 3.997303 21 22 23 24 25 21 H 0.000000 22 H 1.849017 0.000000 23 H 2.435679 3.076238 0.000000 24 H 4.110077 3.493346 2.585497 0.000000 25 H 3.730650 2.459947 3.095519 1.760046 0.000000 26 H 4.711339 4.570553 2.602968 2.489958 3.069817 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692356 0.329359 -0.319485 2 6 0 0.802417 0.069597 -0.149461 3 6 0 1.701772 0.421695 -1.163465 4 6 0 3.070710 0.183673 -1.027825 5 6 0 3.566004 -0.411772 0.132290 6 6 0 2.681344 -0.766430 1.152846 7 6 0 1.314424 -0.528015 1.012083 8 1 0 0.641030 -0.810410 1.817728 9 1 0 3.056216 -1.229973 2.061807 10 1 0 4.631030 -0.597660 0.241722 11 1 0 3.748794 0.465465 -1.829296 12 1 0 1.324801 0.889554 -2.070329 13 6 0 -1.212239 1.283972 0.732376 14 6 0 -1.695549 2.501560 0.488645 15 1 0 -1.754599 2.903356 -0.521107 16 1 0 -2.051749 3.146399 1.287531 17 1 0 -1.173413 0.923196 1.761294 18 6 0 -1.491914 -1.007939 -0.327921 19 6 0 -2.948140 -0.835734 -0.661108 20 6 0 -3.965407 -1.258535 0.089513 21 1 0 -4.999464 -1.113372 -0.211631 22 1 0 -3.803831 -1.768922 1.037200 23 1 0 -3.161646 -0.324813 -1.602002 24 1 0 -1.018230 -1.668652 -1.068469 25 1 0 -1.389678 -1.506577 0.644283 26 1 0 -0.835657 0.803818 -1.299659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7661324 0.5032593 0.4652257 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0314690743 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001389 -0.000015 -0.000350 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.658648556 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045076 -0.000191241 -0.000141942 2 6 -0.000048568 0.000039059 0.000075297 3 6 -0.000077558 0.000030324 -0.000012397 4 6 0.000046076 0.000007774 -0.000051741 5 6 -0.000054824 0.000001707 -0.000001299 6 6 -0.000004321 0.000000176 0.000055869 7 6 0.000136016 0.000006346 -0.000113405 8 1 -0.000058884 -0.000013427 0.000002562 9 1 -0.000033467 0.000001660 0.000018628 10 1 0.000003737 -0.000004076 0.000044827 11 1 0.000031846 -0.000001663 0.000023906 12 1 0.000060087 -0.000007286 0.000005417 13 6 -0.000046474 -0.000059279 0.000115476 14 6 0.000092724 0.000103250 -0.000035878 15 1 -0.000008688 -0.000038169 0.000012176 16 1 -0.000051414 -0.000022346 -0.000008934 17 1 0.000005865 0.000040747 -0.000013778 18 6 0.000025042 0.000223350 0.000265955 19 6 0.000044945 0.000038363 -0.000107580 20 6 -0.000099238 0.000040243 -0.000036534 21 1 0.000049918 -0.000027691 -0.000001092 22 1 0.000023278 -0.000012450 0.000035475 23 1 -0.000004781 -0.000034406 -0.000002175 24 1 0.000014789 -0.000080989 -0.000041030 25 1 -0.000009417 -0.000042900 -0.000065561 26 1 0.000008386 0.000002924 -0.000022241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265955 RMS 0.000066737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122277 RMS 0.000032815 Search for a local minimum. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.38D-06 DEPred=-6.06D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.3152D+00 1.0615D-01 Trust test= 1.38D+00 RLast= 3.54D-02 DXMaxT set to 7.82D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00256 0.00489 0.00633 0.01555 Eigenvalues --- 0.01595 0.01859 0.02796 0.02820 0.02828 Eigenvalues --- 0.02845 0.02849 0.02860 0.02861 0.02865 Eigenvalues --- 0.02868 0.02875 0.02892 0.03010 0.03953 Eigenvalues --- 0.04200 0.05317 0.05365 0.06413 0.08900 Eigenvalues --- 0.12989 0.15190 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16113 0.17541 0.18683 0.21892 Eigenvalues --- 0.21978 0.22001 0.22005 0.22014 0.23551 Eigenvalues --- 0.24945 0.28104 0.30817 0.31093 0.31165 Eigenvalues --- 0.31976 0.32068 0.32225 0.33247 0.33254 Eigenvalues --- 0.33271 0.33303 0.33314 0.33370 0.33436 Eigenvalues --- 0.33453 0.33508 0.33560 0.36463 0.50350 Eigenvalues --- 0.50590 0.55882 0.56461 0.56834 0.57033 Eigenvalues --- 0.57085 0.59507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.68648532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18578 0.04578 -0.33721 0.06513 0.04051 Iteration 1 RMS(Cart)= 0.00256966 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88499 0.00005 0.00063 -0.00041 0.00022 2.88521 R2 2.85841 0.00000 0.00015 -0.00010 0.00005 2.85846 R3 2.94441 -0.00012 -0.00033 -0.00019 -0.00052 2.94389 R4 2.07559 0.00001 0.00030 -0.00026 0.00005 2.07564 R5 2.64630 0.00001 -0.00052 0.00044 -0.00008 2.64622 R6 2.65133 -0.00005 -0.00076 0.00052 -0.00024 2.65109 R7 2.63821 0.00001 -0.00057 0.00051 -0.00007 2.63815 R8 2.05572 0.00005 0.00074 -0.00052 0.00022 2.05594 R9 2.63597 0.00007 -0.00051 0.00056 0.00005 2.63603 R10 2.05412 0.00004 0.00063 -0.00047 0.00016 2.05429 R11 2.63882 0.00000 -0.00060 0.00052 -0.00008 2.63874 R12 2.05347 0.00004 0.00070 -0.00051 0.00019 2.05366 R13 2.63556 0.00008 -0.00049 0.00055 0.00006 2.63562 R14 2.05417 0.00004 0.00062 -0.00046 0.00016 2.05433 R15 2.05474 0.00005 0.00073 -0.00051 0.00022 2.05496 R16 2.51803 0.00006 0.00027 -0.00010 0.00016 2.51819 R17 2.06174 -0.00000 0.00005 -0.00008 -0.00003 2.06171 R18 2.05670 -0.00001 0.00013 -0.00015 -0.00002 2.05668 R19 2.05356 0.00001 0.00022 -0.00020 0.00002 2.05359 R20 2.84167 0.00011 0.00077 -0.00026 0.00052 2.84219 R21 2.07812 0.00005 0.00067 -0.00045 0.00022 2.07835 R22 2.07377 -0.00001 0.00014 -0.00018 -0.00003 2.07374 R23 2.51910 0.00002 0.00019 -0.00012 0.00007 2.51917 R24 2.06310 -0.00001 0.00006 -0.00009 -0.00003 2.06307 R25 2.05367 0.00001 0.00027 -0.00023 0.00004 2.05371 R26 2.05686 -0.00001 0.00008 -0.00012 -0.00004 2.05683 A1 1.94599 -0.00009 -0.00068 0.00010 -0.00058 1.94542 A2 1.93585 0.00009 0.00075 -0.00011 0.00064 1.93649 A3 1.87615 0.00001 0.00072 -0.00046 0.00027 1.87641 A4 1.94879 0.00001 -0.00028 0.00021 -0.00008 1.94871 A5 1.87875 0.00001 0.00011 -0.00024 -0.00013 1.87862 A6 1.87441 -0.00003 -0.00060 0.00049 -0.00011 1.87430 A7 2.10063 0.00002 0.00039 -0.00020 0.00019 2.10081 A8 2.11997 -0.00002 -0.00007 -0.00003 -0.00010 2.11987 A9 2.06258 -0.00000 -0.00032 0.00023 -0.00008 2.06250 A10 2.11358 0.00001 0.00023 -0.00017 0.00007 2.11365 A11 2.08199 0.00003 0.00053 -0.00022 0.00031 2.08230 A12 2.08761 -0.00004 -0.00076 0.00039 -0.00037 2.08724 A13 2.09642 -0.00000 -0.00007 0.00007 -0.00001 2.09642 A14 2.08961 0.00001 0.00022 -0.00016 0.00006 2.08967 A15 2.09715 -0.00000 -0.00015 0.00009 -0.00006 2.09709 A16 2.08438 -0.00001 -0.00003 -0.00001 -0.00004 2.08434 A17 2.09993 0.00000 0.00001 -0.00001 0.00000 2.09993 A18 2.09887 0.00001 0.00002 0.00002 0.00004 2.09891 A19 2.09872 -0.00002 -0.00009 0.00002 -0.00007 2.09865 A20 2.09550 0.00001 -0.00009 0.00011 0.00002 2.09552 A21 2.08897 0.00001 0.00018 -0.00013 0.00005 2.08902 A22 2.11068 0.00002 0.00028 -0.00015 0.00014 2.11082 A23 2.09213 0.00002 0.00036 -0.00014 0.00022 2.09235 A24 2.08037 -0.00004 -0.00065 0.00029 -0.00036 2.08002 A25 2.18237 -0.00002 -0.00043 0.00024 -0.00019 2.18218 A26 2.02071 0.00005 0.00131 -0.00073 0.00058 2.02129 A27 2.08010 -0.00003 -0.00088 0.00048 -0.00039 2.07971 A28 2.12554 -0.00002 -0.00039 0.00021 -0.00018 2.12536 A29 2.12545 -0.00004 -0.00037 0.00005 -0.00033 2.12512 A30 2.03220 0.00006 0.00076 -0.00026 0.00051 2.03271 A31 1.98215 -0.00003 -0.00044 0.00027 -0.00017 1.98198 A32 1.87368 0.00006 0.00119 -0.00045 0.00074 1.87442 A33 1.91493 0.00006 0.00117 -0.00039 0.00079 1.91572 A34 1.91423 -0.00004 -0.00177 0.00089 -0.00088 1.91335 A35 1.91617 -0.00004 -0.00025 -0.00028 -0.00053 1.91564 A36 1.85820 -0.00001 0.00014 -0.00005 0.00010 1.85829 A37 2.18696 -0.00002 -0.00034 0.00020 -0.00014 2.18682 A38 2.01965 0.00002 0.00067 -0.00047 0.00019 2.01984 A39 2.07656 0.00000 -0.00033 0.00028 -0.00006 2.07650 A40 2.12670 -0.00004 -0.00044 0.00012 -0.00032 2.12638 A41 2.12435 -0.00002 -0.00032 0.00013 -0.00019 2.12416 A42 2.03214 0.00006 0.00076 -0.00025 0.00051 2.03265 D1 -2.06438 0.00003 0.00085 0.00275 0.00360 -2.06078 D2 1.08187 0.00002 0.00108 0.00209 0.00317 1.08504 D3 2.03521 0.00002 0.00117 0.00249 0.00366 2.03887 D4 -1.10172 0.00001 0.00140 0.00183 0.00323 -1.09850 D5 -0.00914 0.00000 0.00104 0.00224 0.00328 -0.00586 D6 3.13711 -0.00001 0.00128 0.00157 0.00285 3.13996 D7 2.00515 -0.00002 0.00127 -0.00002 0.00125 2.00641 D8 -1.13260 -0.00003 0.00113 -0.00016 0.00097 -1.13163 D9 -2.10167 0.00003 0.00152 0.00007 0.00160 -2.10007 D10 1.04377 0.00003 0.00139 -0.00008 0.00131 1.04507 D11 -0.04852 0.00001 0.00071 0.00063 0.00134 -0.04718 D12 3.09691 0.00001 0.00057 0.00048 0.00105 3.09796 D13 -3.01729 -0.00003 0.00148 -0.00076 0.00071 -3.01658 D14 -0.89822 -0.00006 -0.00020 0.00021 0.00001 -0.89821 D15 1.11427 -0.00000 0.00124 -0.00030 0.00094 1.11521 D16 1.08388 0.00002 0.00202 -0.00097 0.00105 1.08492 D17 -3.08024 -0.00001 0.00033 0.00001 0.00035 -3.07989 D18 -1.06775 0.00004 0.00177 -0.00050 0.00127 -1.06648 D19 -0.97188 0.00002 0.00241 -0.00109 0.00132 -0.97056 D20 1.14719 -0.00001 0.00072 -0.00011 0.00062 1.14781 D21 -3.12350 0.00004 0.00217 -0.00062 0.00154 -3.12196 D22 -3.13458 -0.00001 -0.00000 -0.00044 -0.00044 -3.13502 D23 0.00846 -0.00001 0.00019 -0.00058 -0.00039 0.00807 D24 0.00250 -0.00000 -0.00023 0.00020 -0.00002 0.00248 D25 -3.13764 -0.00000 -0.00003 0.00006 0.00003 -3.13762 D26 3.13582 0.00001 -0.00015 0.00054 0.00039 3.13621 D27 -0.00699 0.00001 0.00021 0.00040 0.00061 -0.00638 D28 -0.00122 0.00000 0.00007 -0.00010 -0.00003 -0.00125 D29 3.13916 0.00000 0.00044 -0.00025 0.00019 3.13935 D30 -0.00209 0.00000 0.00025 -0.00019 0.00006 -0.00203 D31 3.14092 -0.00000 0.00019 -0.00016 0.00003 3.14095 D32 3.13805 0.00000 0.00006 -0.00005 0.00001 3.13806 D33 -0.00213 -0.00000 -0.00001 -0.00001 -0.00002 -0.00214 D34 0.00033 -0.00000 -0.00012 0.00007 -0.00005 0.00028 D35 -3.14055 -0.00000 -0.00015 0.00007 -0.00008 -3.14063 D36 3.14050 0.00000 -0.00005 0.00004 -0.00002 3.14049 D37 -0.00038 -0.00000 -0.00008 0.00004 -0.00005 -0.00043 D38 0.00094 -0.00000 -0.00003 0.00003 -0.00000 0.00094 D39 -3.14034 -0.00000 -0.00003 0.00003 -0.00000 -3.14034 D40 -3.14136 0.00000 -0.00000 0.00002 0.00002 -3.14134 D41 0.00054 0.00000 -0.00000 0.00003 0.00003 0.00057 D42 -0.00049 0.00000 0.00005 -0.00001 0.00005 -0.00044 D43 -3.14087 -0.00000 -0.00031 0.00013 -0.00017 -3.14105 D44 3.14080 0.00000 0.00005 -0.00001 0.00004 3.14084 D45 0.00041 -0.00000 -0.00031 0.00013 -0.00018 0.00023 D46 0.00491 0.00000 -0.00146 0.00117 -0.00028 0.00462 D47 -3.13663 -0.00003 -0.00173 0.00072 -0.00101 -3.13764 D48 -3.14065 0.00001 -0.00130 0.00132 0.00002 -3.14063 D49 0.00100 -0.00002 -0.00157 0.00087 -0.00071 0.00029 D50 -2.18271 -0.00000 -0.00029 0.00052 0.00022 -2.18248 D51 0.96510 0.00002 0.00092 0.00046 0.00138 0.96648 D52 2.00423 -0.00003 -0.00026 0.00028 0.00002 2.00425 D53 -1.13115 -0.00001 0.00095 0.00022 0.00117 -1.12997 D54 -0.03176 0.00002 0.00074 -0.00001 0.00072 -0.03104 D55 3.11605 0.00005 0.00195 -0.00007 0.00188 3.11793 D56 -3.12949 0.00004 0.00130 0.00006 0.00135 -3.12813 D57 0.01105 -0.00000 0.00111 -0.00063 0.00048 0.01153 D58 0.00571 0.00002 0.00004 0.00012 0.00016 0.00587 D59 -3.13694 -0.00003 -0.00014 -0.00057 -0.00071 -3.13766 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010779 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-7.988087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005866 0.095388 0.011962 2 6 0 -0.012228 0.031279 1.537391 3 6 0 1.192904 -0.014300 2.249063 4 6 0 1.204911 -0.081000 3.643463 5 6 0 0.004431 -0.100905 4.353580 6 6 0 -1.205171 -0.053926 3.657532 7 6 0 -1.211909 0.011184 2.264358 8 1 0 -2.163855 0.047582 1.739955 9 1 0 -2.146856 -0.067695 4.200515 10 1 0 0.009968 -0.151880 5.439121 11 1 0 2.153459 -0.116041 4.173346 12 1 0 2.134285 0.004088 1.703980 13 6 0 -0.649896 1.368213 -0.491224 14 6 0 -0.017589 2.333944 -1.157027 15 1 0 1.042230 2.266587 -1.395243 16 1 0 -0.533123 3.230242 -1.491415 17 1 0 -1.713645 1.479604 -0.275978 18 6 0 -0.676677 -1.169701 -0.601578 19 6 0 -0.551492 -1.250513 -2.098202 20 6 0 -1.568266 -1.382552 -2.950178 21 1 0 -1.411840 -1.447738 -4.023659 22 1 0 -2.599775 -1.432556 -2.606437 23 1 0 0.465523 -1.201252 -2.492063 24 1 0 -0.201226 -2.049087 -0.143083 25 1 0 -1.735557 -1.203883 -0.315504 26 1 0 1.042961 0.101653 -0.314178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526788 0.000000 3 C 2.540414 1.400320 0.000000 4 C 3.832088 2.435072 1.396046 0.000000 5 C 4.346065 2.819339 2.418462 1.394924 0.000000 6 C 3.840678 2.434209 2.781387 2.410276 1.396363 7 C 2.556349 1.402897 2.404996 2.784142 2.420102 8 H 2.764989 2.161203 3.395710 3.871494 3.399198 9 H 4.706848 3.414479 3.868464 3.397768 2.156982 10 H 5.432812 3.906090 3.405104 2.158078 1.086751 11 H 4.693027 3.414698 2.153110 1.087082 2.156625 12 H 2.729744 2.153139 1.087958 2.152340 3.401129 13 C 1.512632 2.511830 3.580004 4.757748 5.104760 14 C 2.525432 3.544317 4.310568 5.511004 6.024596 15 H 2.791566 3.835209 4.301874 5.561133 6.303254 16 H 3.516455 4.436030 5.243797 6.352328 6.749035 17 H 2.217086 2.877633 4.129843 5.129861 5.184843 18 C 1.557841 2.541463 3.599505 4.769279 5.114668 19 C 2.561630 3.892471 4.844570 6.117143 6.576940 20 C 3.660556 4.955647 6.043863 7.270533 7.580295 21 H 4.543593 5.922134 6.941648 8.215846 8.602204 22 H 3.989861 5.099953 6.322321 7.440672 7.549637 23 H 2.858955 4.240740 4.941276 6.280632 6.948827 24 H 2.158930 2.680976 3.436032 4.493164 4.904864 25 H 2.187960 2.815796 4.070380 5.057731 5.103378 26 H 1.098383 2.132296 2.570240 3.965163 4.786183 6 7 8 9 10 6 C 0.000000 7 C 1.394710 0.000000 8 H 2.146271 1.087440 0.000000 9 H 1.087102 2.151523 2.463318 0.000000 10 H 2.158754 3.405685 4.295244 2.488598 0.000000 11 H 3.398576 3.871191 4.958565 4.300673 2.489584 12 H 3.869327 3.392799 4.298510 4.956411 4.299805 13 C 4.420745 3.122598 3.002382 5.129828 6.157524 14 C 5.503839 4.304357 4.269241 6.245391 7.049060 15 H 5.997177 4.853933 5.003242 6.850669 7.322779 16 H 6.144026 4.992887 4.819789 6.773374 7.730850 17 H 4.252382 2.976794 2.513436 4.756132 6.188290 18 C 4.434442 3.145561 3.029233 5.141590 6.164210 19 C 5.915031 4.589113 4.360759 6.604399 7.637635 20 C 6.749734 5.409332 4.939368 7.293560 8.624715 21 H 7.809361 6.458141 6.001729 8.371488 9.656345 22 H 6.563752 5.266422 4.612153 6.957196 8.554642 23 H 6.474959 5.187226 5.136457 7.273244 8.013264 24 H 4.408316 3.325954 3.434205 5.155409 5.899576 25 H 4.169979 2.899359 2.444282 4.674882 6.104857 26 H 4.566485 3.426583 3.808682 5.530468 5.850796 11 12 13 14 15 11 H 0.000000 12 H 2.472360 0.000000 13 C 5.640924 3.798871 0.000000 14 C 6.255298 4.271317 1.332570 0.000000 15 H 6.157998 3.989571 2.118400 1.088347 0.000000 16 H 7.106677 5.266279 2.116878 1.086711 1.849221 17 H 6.107131 4.572083 1.091009 2.093502 3.076840 18 C 5.649759 3.820325 2.540453 3.608109 3.923343 19 C 6.923591 4.821204 3.074051 3.744222 3.924805 20 C 8.136331 6.106786 3.802179 4.408212 4.748550 21 H 9.037459 6.891201 4.581292 4.945972 5.169840 22 H 8.384027 6.561628 4.015029 4.791138 5.330558 23 H 6.960926 4.673798 3.442334 3.809636 3.682596 24 H 5.283254 3.616874 3.464167 4.502529 4.662525 25 H 6.038015 4.529148 2.797359 4.021915 4.574506 26 H 4.628010 2.296404 2.121623 2.611184 2.419844 16 17 18 19 20 16 H 0.000000 17 H 2.436320 0.000000 18 C 4.491316 2.863587 0.000000 19 C 4.521692 3.482045 1.504023 0.000000 20 C 4.947462 3.919747 2.521142 1.333089 0.000000 21 H 5.391466 4.765032 3.511183 2.118131 1.086775 22 H 5.220729 3.833659 2.790494 2.118232 1.088425 23 H 4.651530 4.104485 2.208970 1.091729 2.092615 24 H 5.458890 3.841449 1.099815 2.140771 3.192624 25 H 4.742371 2.683868 1.097376 2.140607 2.646018 26 H 3.695673 3.082058 2.157799 2.748341 3.996231 21 22 23 24 25 21 H 0.000000 22 H 1.849308 0.000000 23 H 2.435372 3.076140 0.000000 24 H 4.109267 3.493031 2.584780 0.000000 25 H 3.730237 2.459174 3.095508 1.760191 0.000000 26 H 4.710298 4.569221 2.602725 2.490574 3.069950 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692320 0.329326 -0.318634 2 6 0 0.802626 0.069272 -0.149541 3 6 0 1.702344 0.427381 -1.161056 4 6 0 3.071341 0.189631 -1.025907 5 6 0 3.566401 -0.411716 0.131292 6 6 0 2.681390 -0.772431 1.149363 7 6 0 1.314380 -0.534126 1.008966 8 1 0 0.640841 -0.821582 1.812856 9 1 0 3.056032 -1.240639 2.056125 10 1 0 4.631588 -0.597503 0.240327 11 1 0 3.749788 0.476209 -1.825489 12 1 0 1.325892 0.899911 -2.065849 13 6 0 -1.211185 1.281771 0.735730 14 6 0 -1.695559 2.499556 0.494643 15 1 0 -1.755961 2.902881 -0.514406 16 1 0 -2.051755 3.142300 1.295235 17 1 0 -1.171117 0.919622 1.764099 18 6 0 -1.492517 -1.007248 -0.329704 19 6 0 -2.948746 -0.833323 -0.663216 20 6 0 -3.966533 -1.256565 0.086518 21 1 0 -5.000306 -1.111113 -0.215537 22 1 0 -3.805366 -1.768139 1.033612 23 1 0 -3.161695 -0.321784 -1.603883 24 1 0 -1.019885 -1.667327 -1.071666 25 1 0 -1.391623 -1.508170 0.641446 26 1 0 -0.836163 0.806165 -1.297603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7672817 0.5032019 0.4651026 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0250142415 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001647 0.000000 0.000054 Ang= -0.19 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) = -465.658649432 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056576 -0.000107080 -0.000026380 2 6 -0.000008056 0.000000749 -0.000033138 3 6 0.000072463 0.000034732 -0.000031681 4 6 0.000062034 0.000003726 0.000015446 5 6 -0.000027935 -0.000000622 0.000073177 6 6 -0.000039430 0.000002698 0.000068769 7 6 -0.000055544 -0.000003297 -0.000072902 8 1 0.000022150 -0.000006939 0.000010702 9 1 0.000014675 0.000000820 -0.000015674 10 1 0.000003133 0.000000404 -0.000022977 11 1 -0.000016176 -0.000001759 -0.000012140 12 1 -0.000026228 -0.000007985 0.000006949 13 6 0.000033380 0.000046657 0.000000225 14 6 0.000011509 0.000003477 -0.000001409 15 1 -0.000009146 -0.000003668 -0.000005092 16 1 -0.000000268 -0.000002919 0.000007631 17 1 -0.000003810 -0.000020853 0.000016343 18 6 0.000053156 0.000055753 0.000033653 19 6 -0.000030137 -0.000010319 -0.000031588 20 6 -0.000000328 0.000008164 0.000002072 21 1 0.000000813 0.000001998 0.000007602 22 1 0.000004463 -0.000002778 0.000000607 23 1 0.000006777 -0.000004212 0.000013164 24 1 -0.000009802 0.000016333 -0.000001932 25 1 -0.000000531 -0.000007703 -0.000016683 26 1 -0.000000585 0.000004625 0.000015259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107080 RMS 0.000029214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069419 RMS 0.000016404 Search for a local minimum. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.76D-07 DEPred=-7.99D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.01D-02 DXMaxT set to 7.82D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00252 0.00372 0.00626 0.01551 Eigenvalues --- 0.01671 0.01837 0.02769 0.02825 0.02828 Eigenvalues --- 0.02846 0.02859 0.02861 0.02864 0.02867 Eigenvalues --- 0.02868 0.02875 0.02928 0.03158 0.03953 Eigenvalues --- 0.04202 0.05338 0.05384 0.06358 0.08978 Eigenvalues --- 0.13008 0.15183 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16014 0.16332 0.17365 0.18625 0.21976 Eigenvalues --- 0.21993 0.22002 0.22011 0.22202 0.23628 Eigenvalues --- 0.24991 0.27676 0.30825 0.31174 0.31266 Eigenvalues --- 0.31994 0.32132 0.32221 0.33247 0.33255 Eigenvalues --- 0.33271 0.33304 0.33334 0.33371 0.33436 Eigenvalues --- 0.33462 0.33509 0.33570 0.38386 0.50360 Eigenvalues --- 0.50560 0.55869 0.56502 0.56810 0.57067 Eigenvalues --- 0.57095 0.60278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.46657466D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34801 -1.09827 -0.49159 0.32441 -0.05070 RFO-DIIS coefs: -0.03186 Iteration 1 RMS(Cart)= 0.00408638 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88521 -0.00001 0.00014 -0.00013 0.00001 2.88522 R2 2.85846 0.00000 0.00004 -0.00005 -0.00001 2.85845 R3 2.94389 -0.00006 -0.00079 0.00032 -0.00047 2.94342 R4 2.07564 -0.00001 -0.00012 0.00013 0.00001 2.07566 R5 2.64622 0.00004 0.00012 -0.00005 0.00007 2.64629 R6 2.65109 0.00003 -0.00008 0.00006 -0.00002 2.65108 R7 2.63815 0.00004 0.00018 -0.00012 0.00006 2.63820 R8 2.05594 -0.00003 0.00001 -0.00004 -0.00003 2.05591 R9 2.63603 0.00006 0.00036 -0.00018 0.00017 2.63620 R10 2.05429 -0.00002 -0.00006 0.00005 -0.00002 2.05427 R11 2.63874 0.00003 0.00017 -0.00012 0.00005 2.63879 R12 2.05366 -0.00002 -0.00003 0.00001 -0.00002 2.05364 R13 2.63562 0.00007 0.00036 -0.00016 0.00020 2.63582 R14 2.05433 -0.00002 -0.00006 0.00004 -0.00002 2.05430 R15 2.05496 -0.00002 0.00002 -0.00004 -0.00002 2.05494 R16 2.51819 -0.00000 0.00018 -0.00013 0.00005 2.51824 R17 2.06171 0.00000 -0.00014 0.00017 0.00002 2.06173 R18 2.05668 -0.00001 -0.00013 0.00009 -0.00003 2.05664 R19 2.05359 -0.00000 -0.00012 0.00012 0.00000 2.05359 R20 2.84219 0.00001 0.00064 -0.00044 0.00020 2.84239 R21 2.07835 -0.00002 0.00003 -0.00002 0.00001 2.07836 R22 2.07374 -0.00000 -0.00018 0.00017 -0.00001 2.07373 R23 2.51917 -0.00001 0.00004 -0.00005 -0.00001 2.51916 R24 2.06307 0.00000 -0.00013 0.00014 0.00001 2.06308 R25 2.05371 -0.00001 -0.00010 0.00010 -0.00001 2.05370 R26 2.05683 -0.00000 -0.00014 0.00012 -0.00002 2.05681 A1 1.94542 -0.00005 -0.00050 -0.00022 -0.00072 1.94469 A2 1.93649 0.00004 0.00076 -0.00010 0.00066 1.93715 A3 1.87641 -0.00001 0.00017 -0.00024 -0.00008 1.87634 A4 1.94871 0.00002 -0.00016 0.00031 0.00016 1.94887 A5 1.87862 0.00000 -0.00025 0.00008 -0.00017 1.87845 A6 1.87430 -0.00001 -0.00002 0.00016 0.00014 1.87444 A7 2.10081 -0.00001 0.00021 -0.00022 -0.00001 2.10081 A8 2.11987 -0.00000 -0.00018 0.00016 -0.00002 2.11985 A9 2.06250 0.00001 -0.00003 0.00006 0.00003 2.06253 A10 2.11365 -0.00001 0.00003 -0.00005 -0.00002 2.11363 A11 2.08230 -0.00000 0.00033 -0.00028 0.00005 2.08235 A12 2.08724 0.00001 -0.00036 0.00033 -0.00004 2.08720 A13 2.09642 0.00000 0.00002 -0.00000 0.00002 2.09644 A14 2.08967 -0.00000 0.00002 -0.00003 -0.00001 2.08966 A15 2.09709 0.00000 -0.00004 0.00003 -0.00001 2.09708 A16 2.08434 -0.00000 -0.00008 0.00005 -0.00002 2.08431 A17 2.09993 -0.00000 0.00001 -0.00004 -0.00003 2.09991 A18 2.09891 0.00001 0.00006 -0.00001 0.00005 2.09897 A19 2.09865 -0.00000 -0.00008 0.00006 -0.00003 2.09862 A20 2.09552 0.00001 0.00007 -0.00000 0.00007 2.09559 A21 2.08902 -0.00001 0.00001 -0.00006 -0.00004 2.08897 A22 2.11082 -0.00001 0.00014 -0.00013 0.00001 2.11084 A23 2.09235 0.00000 0.00024 -0.00016 0.00009 2.09243 A24 2.08002 0.00000 -0.00038 0.00028 -0.00010 2.07992 A25 2.18218 0.00002 -0.00019 0.00027 0.00008 2.18226 A26 2.02129 -0.00004 0.00059 -0.00074 -0.00015 2.02114 A27 2.07971 0.00002 -0.00039 0.00046 0.00007 2.07978 A28 2.12536 0.00000 -0.00014 0.00010 -0.00004 2.12532 A29 2.12512 -0.00001 -0.00045 0.00029 -0.00016 2.12496 A30 2.03271 0.00000 0.00060 -0.00039 0.00020 2.03291 A31 1.98198 0.00001 0.00001 0.00004 0.00005 1.98203 A32 1.87442 -0.00001 0.00073 -0.00047 0.00025 1.87468 A33 1.91572 0.00001 0.00096 -0.00057 0.00038 1.91610 A34 1.91335 0.00000 -0.00098 0.00072 -0.00027 1.91308 A35 1.91564 -0.00002 -0.00081 0.00039 -0.00042 1.91522 A36 1.85829 0.00000 0.00014 -0.00012 0.00001 1.85830 A37 2.18682 0.00000 -0.00010 0.00006 -0.00004 2.18678 A38 2.01984 -0.00002 0.00007 -0.00015 -0.00008 2.01977 A39 2.07650 0.00001 0.00002 0.00009 0.00011 2.07662 A40 2.12638 -0.00000 -0.00040 0.00028 -0.00012 2.12626 A41 2.12416 -0.00000 -0.00020 0.00012 -0.00007 2.12409 A42 2.03265 0.00000 0.00060 -0.00040 0.00019 2.03284 D1 -2.06078 0.00003 0.00564 0.00071 0.00635 -2.05443 D2 1.08504 0.00002 0.00494 0.00037 0.00531 1.09035 D3 2.03887 0.00002 0.00565 0.00053 0.00618 2.04505 D4 -1.09850 0.00001 0.00494 0.00020 0.00514 -1.09336 D5 -0.00586 0.00001 0.00516 0.00054 0.00569 -0.00017 D6 3.13996 -0.00001 0.00445 0.00020 0.00465 -3.13857 D7 2.00641 -0.00002 0.00222 -0.00025 0.00197 2.00837 D8 -1.13163 -0.00002 0.00232 -0.00008 0.00224 -1.12940 D9 -2.10007 0.00001 0.00272 -0.00030 0.00241 -2.09766 D10 1.04507 0.00001 0.00282 -0.00014 0.00268 1.04776 D11 -0.04718 0.00001 0.00245 0.00012 0.00257 -0.04461 D12 3.09796 0.00002 0.00255 0.00028 0.00284 3.10080 D13 -3.01658 -0.00002 0.00108 -0.00012 0.00096 -3.01562 D14 -0.89821 -0.00001 0.00036 0.00048 0.00084 -0.89737 D15 1.11521 -0.00001 0.00140 -0.00022 0.00118 1.11639 D16 1.08492 0.00001 0.00128 0.00000 0.00129 1.08621 D17 -3.07989 0.00001 0.00057 0.00060 0.00116 -3.07873 D18 -1.06648 0.00002 0.00160 -0.00009 0.00151 -1.06497 D19 -0.97056 -0.00000 0.00169 -0.00037 0.00132 -0.96924 D20 1.14781 0.00000 0.00097 0.00023 0.00119 1.14900 D21 -3.12196 0.00001 0.00200 -0.00047 0.00154 -3.12042 D22 -3.13502 -0.00001 -0.00069 -0.00017 -0.00086 -3.13588 D23 0.00807 -0.00001 -0.00064 -0.00033 -0.00096 0.00711 D24 0.00248 0.00000 -0.00001 0.00015 0.00014 0.00263 D25 -3.13762 -0.00000 0.00005 -0.00000 0.00005 -3.13757 D26 3.13621 0.00001 0.00065 0.00027 0.00092 3.13712 D27 -0.00638 0.00001 0.00091 0.00009 0.00100 -0.00538 D28 -0.00125 0.00000 -0.00005 -0.00006 -0.00010 -0.00135 D29 3.13935 0.00000 0.00022 -0.00024 -0.00001 3.13934 D30 -0.00203 -0.00000 0.00005 -0.00016 -0.00010 -0.00213 D31 3.14095 -0.00000 0.00003 -0.00016 -0.00014 3.14081 D32 3.13806 0.00000 -0.00000 -0.00000 -0.00000 3.13806 D33 -0.00214 -0.00000 -0.00003 -0.00001 -0.00004 -0.00218 D34 0.00028 0.00000 -0.00004 0.00006 0.00001 0.00030 D35 -3.14063 -0.00000 -0.00009 0.00006 -0.00003 -3.14066 D36 3.14049 0.00000 -0.00001 0.00006 0.00005 3.14053 D37 -0.00043 0.00000 -0.00006 0.00006 0.00001 -0.00042 D38 0.00094 -0.00000 -0.00001 0.00004 0.00003 0.00096 D39 -3.14034 -0.00000 0.00000 0.00001 0.00001 -3.14034 D40 -3.14134 0.00000 0.00003 0.00004 0.00007 -3.14127 D41 0.00057 0.00000 0.00005 0.00001 0.00005 0.00062 D42 -0.00044 -0.00000 0.00006 -0.00004 0.00002 -0.00042 D43 -3.14105 -0.00000 -0.00021 0.00014 -0.00007 -3.14112 D44 3.14084 -0.00000 0.00004 -0.00000 0.00004 3.14088 D45 0.00023 0.00000 -0.00022 0.00017 -0.00005 0.00018 D46 0.00462 0.00001 -0.00014 0.00041 0.00027 0.00490 D47 -3.13764 0.00001 -0.00022 0.00025 0.00003 -3.13761 D48 -3.14063 0.00001 -0.00025 0.00024 -0.00001 -3.14064 D49 0.00029 0.00000 -0.00034 0.00008 -0.00025 0.00004 D50 -2.18248 0.00000 0.00025 0.00011 0.00036 -2.18212 D51 0.96648 0.00000 0.00082 -0.00023 0.00059 0.96708 D52 2.00425 -0.00000 0.00002 0.00018 0.00019 2.00444 D53 -1.12997 -0.00000 0.00058 -0.00016 0.00042 -1.12955 D54 -0.03104 0.00001 0.00090 -0.00032 0.00058 -0.03046 D55 3.11793 0.00001 0.00146 -0.00065 0.00081 3.11874 D56 -3.12813 -0.00000 0.00068 -0.00042 0.00027 -3.12787 D57 0.01153 -0.00000 0.00063 -0.00054 0.00009 0.01162 D58 0.00587 -0.00000 0.00010 -0.00007 0.00003 0.00590 D59 -3.13766 -0.00000 0.00005 -0.00020 -0.00015 -3.13781 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.017846 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-2.009372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006163 0.093775 0.012191 2 6 0 -0.012365 0.029858 1.537631 3 6 0 1.192934 -0.010386 2.249411 4 6 0 1.205118 -0.075803 3.643900 5 6 0 0.004619 -0.099643 4.354043 6 6 0 -1.205135 -0.057898 3.657873 7 6 0 -1.212003 0.005905 2.264535 8 1 0 -2.164080 0.038138 1.740120 9 1 0 -2.146819 -0.074755 4.200748 10 1 0 0.010342 -0.149662 5.439617 11 1 0 2.153761 -0.106799 4.173846 12 1 0 2.134275 0.011097 1.704404 13 6 0 -0.647924 1.368134 -0.489993 14 6 0 -0.014602 2.332061 -1.157493 15 1 0 1.044438 2.261761 -1.398226 16 1 0 -0.528718 3.229535 -1.490916 17 1 0 -1.710858 1.482375 -0.272161 18 6 0 -0.679121 -1.169585 -0.601930 19 6 0 -0.552790 -1.250668 -2.098547 20 6 0 -1.569164 -1.380040 -2.951400 21 1 0 -1.411835 -1.445826 -4.024709 22 1 0 -2.601067 -1.427294 -2.608486 23 1 0 0.464753 -1.204244 -2.491401 24 1 0 -0.206114 -2.050223 -0.143296 25 1 0 -1.738428 -1.201665 -0.317220 26 1 0 1.042650 0.098587 -0.314042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526791 0.000000 3 C 2.540440 1.400355 0.000000 4 C 3.832137 2.435117 1.396076 0.000000 5 C 4.346171 2.819438 2.418581 1.395016 0.000000 6 C 3.840772 2.434302 2.781503 2.410360 1.396388 7 C 2.556331 1.402888 2.405040 2.784205 2.420196 8 H 2.765039 2.161238 3.395774 3.871545 3.399240 9 H 4.706891 3.414533 3.868567 3.397876 2.157036 10 H 5.432907 3.906179 3.405192 2.158134 1.086741 11 H 4.693067 3.414734 2.153123 1.087073 2.156696 12 H 2.729816 2.153190 1.087941 2.152331 3.401218 13 C 1.512626 2.511211 3.576788 4.754766 5.103417 14 C 2.525501 3.544550 4.307226 5.508076 6.024166 15 H 2.791631 3.836336 4.299995 5.559951 6.304446 16 H 3.516445 4.435836 5.239390 6.348053 6.747697 17 H 2.216991 2.875767 4.125369 5.125073 5.181448 18 C 1.557592 2.541839 3.602565 4.772189 5.116047 19 C 2.561551 3.892763 4.846709 6.119334 6.578106 20 C 3.660325 4.956092 6.045955 7.272941 7.581933 21 H 4.543440 5.922482 6.943334 8.217845 8.603606 22 H 3.989376 5.100486 6.324652 7.443514 7.551758 23 H 2.859124 4.240725 4.942757 6.281994 6.949242 24 H 2.158908 2.681379 3.441412 4.498085 4.906651 25 H 2.188017 2.817165 4.074263 5.061867 5.106208 26 H 1.098390 2.132247 2.570166 3.965112 4.786212 6 7 8 9 10 6 C 0.000000 7 C 1.394814 0.000000 8 H 2.146293 1.087429 0.000000 9 H 1.087091 2.151583 2.463277 0.000000 10 H 2.158800 3.405800 4.295306 2.488725 0.000000 11 H 3.398648 3.871246 4.958608 4.300784 2.489630 12 H 3.869426 3.392838 4.298589 4.956498 4.299854 13 C 4.421407 3.124305 3.006830 5.131440 6.156078 14 C 5.506089 4.307557 4.275336 6.248989 7.048505 15 H 6.000460 4.857595 5.008822 6.855067 7.323961 16 H 6.146118 4.996206 4.826905 6.777287 7.729284 17 H 4.251278 2.977188 2.518037 4.756221 6.184697 18 C 4.433785 3.143622 3.024714 5.139893 6.165702 19 C 5.914780 4.588031 4.358055 6.603395 7.638929 20 C 6.750042 5.408733 4.937157 7.293194 8.626577 21 H 7.809682 6.457712 6.000106 8.371272 9.657955 22 H 6.564383 5.265918 4.609644 6.957109 8.557088 23 H 6.474272 5.186030 5.134204 7.271927 8.013718 24 H 4.406392 3.322217 3.426681 5.151654 5.901517 25 H 4.170608 2.898415 2.439455 4.674265 6.107870 26 H 4.566523 3.426531 3.808722 5.530470 5.850801 11 12 13 14 15 11 H 0.000000 12 H 2.472332 0.000000 13 C 5.637045 3.794412 0.000000 14 C 6.250842 4.265560 1.332594 0.000000 15 H 6.155377 3.984915 2.118382 1.088329 0.000000 16 H 7.100447 5.259272 2.116806 1.086713 1.849323 17 H 6.101454 4.566893 1.091022 2.093576 3.076868 18 C 5.653563 3.824707 2.540378 3.607181 3.921591 19 C 6.926527 4.824397 3.074837 3.743151 3.921574 20 C 8.139438 6.109602 3.802587 4.406184 4.744047 21 H 9.040065 6.893494 4.582155 4.944251 5.165064 22 H 8.387617 6.564560 4.014623 4.788312 5.325745 23 H 6.962949 4.676445 3.443953 3.809796 3.680252 24 H 5.289955 3.624977 3.464183 4.502187 4.661752 25 H 6.042975 4.533826 2.796948 4.020554 4.572552 26 H 4.627947 2.296394 2.121498 2.611053 2.419665 16 17 18 19 20 16 H 0.000000 17 H 2.436264 0.000000 18 C 4.490564 2.864632 0.000000 19 C 4.521284 3.485159 1.504127 0.000000 20 C 4.946081 3.923241 2.521206 1.333084 0.000000 21 H 5.390640 4.769213 3.511211 2.118052 1.086772 22 H 5.218203 3.836282 2.790440 2.118177 1.088415 23 H 4.652563 4.108069 2.209016 1.091734 2.092683 24 H 5.458570 3.841889 1.099820 2.140672 3.192570 25 H 4.740938 2.684560 1.097369 2.140389 2.645633 26 H 3.695546 3.081953 2.157692 2.747795 3.995444 21 22 23 24 25 21 H 0.000000 22 H 1.849407 0.000000 23 H 2.435359 3.076152 0.000000 24 H 4.109066 3.492993 2.584442 0.000000 25 H 3.729846 2.458649 3.095331 1.760195 0.000000 26 H 4.709433 4.568310 2.602350 2.491174 3.070026 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692250 0.329641 -0.317205 2 6 0 0.802699 0.068646 -0.149576 3 6 0 1.702975 0.436931 -1.156980 4 6 0 3.072132 0.199426 -1.022713 5 6 0 3.566838 -0.411830 0.129547 6 6 0 2.681265 -0.782660 1.143520 7 6 0 1.314028 -0.544563 1.003947 8 1 0 0.640122 -0.840056 1.804594 9 1 0 3.055506 -1.258609 2.046395 10 1 0 4.632119 -0.597459 0.237825 11 1 0 3.750981 0.493886 -1.819070 12 1 0 1.326886 0.917187 -2.057829 13 6 0 -1.209482 1.278639 0.741054 14 6 0 -1.695256 2.496816 0.504675 15 1 0 -1.758381 2.902971 -0.503052 16 1 0 -2.050075 3.136794 1.308091 17 1 0 -1.166615 0.913480 1.768259 18 6 0 -1.493503 -1.005964 -0.332931 19 6 0 -2.949518 -0.829746 -0.666644 20 6 0 -3.968003 -1.254179 0.081458 21 1 0 -5.001467 -1.107097 -0.220854 22 1 0 -3.807629 -1.768483 1.027195 23 1 0 -3.161480 -0.315550 -1.606089 24 1 0 -1.021344 -1.664253 -1.076789 25 1 0 -1.393978 -1.510262 0.636604 26 1 0 -0.836192 0.810500 -1.294199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7684906 0.5031997 0.4649217 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0199321840 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002753 -0.000006 0.000094 Ang= -0.32 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) = -465.658649925 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000727 -0.000026741 0.000008733 2 6 0.000001035 0.000000874 -0.000018026 3 6 0.000041095 0.000017056 0.000014925 4 6 -0.000000185 0.000005405 0.000007568 5 6 -0.000000239 0.000000557 0.000007659 6 6 0.000004430 0.000003963 0.000005311 7 6 -0.000044469 -0.000010121 0.000016010 8 1 0.000019230 -0.000002574 0.000001125 9 1 0.000011788 -0.000000680 -0.000008979 10 1 0.000000223 0.000000947 -0.000016827 11 1 -0.000013056 -0.000001471 -0.000008271 12 1 -0.000022817 -0.000006400 -0.000002275 13 6 0.000023251 0.000074950 -0.000027683 14 6 -0.000032302 -0.000029367 0.000014479 15 1 0.000000397 0.000010734 -0.000004936 16 1 0.000017421 0.000002473 0.000002730 17 1 -0.000001688 -0.000023810 0.000012214 18 6 0.000007386 -0.000034190 -0.000061721 19 6 -0.000017590 -0.000003968 0.000022156 20 6 0.000031455 0.000000108 0.000009204 21 1 -0.000016700 0.000006012 0.000003571 22 1 -0.000004037 -0.000000030 -0.000011336 23 1 0.000000357 0.000000896 0.000003985 24 1 -0.000005796 0.000027388 0.000012899 25 1 0.000004309 0.000004451 0.000008200 26 1 -0.000002772 -0.000016462 0.000009285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074950 RMS 0.000018469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038313 RMS 0.000010081 Search for a local minimum. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.93D-07 DEPred=-2.01D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.57D-02 DXMaxT set to 7.82D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00243 0.00259 0.00630 0.01554 Eigenvalues --- 0.01685 0.01795 0.02748 0.02824 0.02829 Eigenvalues --- 0.02846 0.02858 0.02859 0.02861 0.02864 Eigenvalues --- 0.02868 0.02876 0.02903 0.03255 0.03955 Eigenvalues --- 0.04200 0.05346 0.05462 0.06278 0.09930 Eigenvalues --- 0.12948 0.15447 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16036 0.16465 0.17253 0.18633 0.21984 Eigenvalues --- 0.21999 0.22009 0.22059 0.22211 0.23604 Eigenvalues --- 0.25056 0.28293 0.30832 0.31178 0.31894 Eigenvalues --- 0.32013 0.32217 0.32379 0.33248 0.33255 Eigenvalues --- 0.33271 0.33305 0.33324 0.33371 0.33437 Eigenvalues --- 0.33455 0.33509 0.33602 0.37585 0.50347 Eigenvalues --- 0.50929 0.55971 0.56516 0.56832 0.57083 Eigenvalues --- 0.57285 0.59093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.66004244D-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: 1.95658 -1.06334 0.14393 -0.07169 0.03451 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00380403 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88522 -0.00000 0.00003 0.00003 0.00006 2.88527 R2 2.85845 0.00003 0.00003 0.00011 0.00014 2.85859 R3 2.94342 0.00000 -0.00050 0.00025 -0.00025 2.94317 R4 2.07566 -0.00001 -0.00000 0.00001 0.00000 2.07566 R5 2.64629 0.00001 0.00007 -0.00002 0.00005 2.64634 R6 2.65108 0.00002 -0.00001 0.00001 0.00000 2.65108 R7 2.63820 -0.00001 0.00007 -0.00008 -0.00001 2.63819 R8 2.05591 -0.00002 -0.00005 0.00001 -0.00004 2.05587 R9 2.63620 -0.00001 0.00018 -0.00013 0.00005 2.63625 R10 2.05427 -0.00002 -0.00003 0.00001 -0.00003 2.05424 R11 2.63879 -0.00001 0.00006 -0.00008 -0.00001 2.63878 R12 2.05364 -0.00002 -0.00004 0.00001 -0.00003 2.05361 R13 2.63582 -0.00001 0.00020 -0.00013 0.00007 2.63589 R14 2.05430 -0.00001 -0.00004 0.00001 -0.00003 2.05428 R15 2.05494 -0.00002 -0.00004 0.00001 -0.00003 2.05491 R16 2.51824 -0.00002 0.00004 -0.00006 -0.00002 2.51822 R17 2.06173 0.00000 0.00001 0.00000 0.00002 2.06175 R18 2.05664 0.00000 -0.00004 0.00003 -0.00001 2.05663 R19 2.05359 -0.00001 -0.00001 -0.00000 -0.00002 2.05357 R20 2.84239 -0.00003 0.00020 -0.00017 0.00003 2.84242 R21 2.07836 -0.00002 -0.00002 -0.00001 -0.00003 2.07833 R22 2.07373 -0.00000 -0.00002 0.00001 -0.00001 2.07372 R23 2.51916 -0.00001 -0.00001 -0.00001 -0.00002 2.51915 R24 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R25 2.05370 -0.00001 -0.00002 0.00000 -0.00001 2.05369 R26 2.05681 0.00000 -0.00003 0.00002 -0.00001 2.05680 A1 1.94469 -0.00003 -0.00069 0.00003 -0.00066 1.94403 A2 1.93715 0.00002 0.00064 -0.00008 0.00056 1.93771 A3 1.87634 -0.00000 -0.00010 0.00001 -0.00009 1.87625 A4 1.94887 0.00001 0.00015 -0.00001 0.00014 1.94901 A5 1.87845 0.00001 -0.00016 0.00021 0.00006 1.87851 A6 1.87444 -0.00001 0.00015 -0.00016 -0.00001 1.87443 A7 2.10081 -0.00001 0.00000 -0.00004 -0.00004 2.10077 A8 2.11985 0.00001 -0.00003 0.00007 0.00003 2.11988 A9 2.06253 0.00000 0.00004 -0.00003 0.00001 2.06254 A10 2.11363 -0.00000 -0.00002 0.00002 -0.00001 2.11363 A11 2.08235 -0.00001 0.00005 -0.00010 -0.00004 2.08231 A12 2.08720 0.00002 -0.00003 0.00008 0.00005 2.08725 A13 2.09644 0.00000 0.00002 -0.00002 0.00001 2.09644 A14 2.08966 -0.00000 -0.00001 0.00002 0.00000 2.08967 A15 2.09708 0.00000 -0.00001 0.00000 -0.00001 2.09708 A16 2.08431 0.00000 -0.00002 0.00002 -0.00000 2.08431 A17 2.09991 -0.00000 -0.00003 0.00000 -0.00002 2.09988 A18 2.09897 -0.00000 0.00005 -0.00003 0.00002 2.09899 A19 2.09862 0.00001 -0.00002 0.00003 0.00000 2.09863 A20 2.09559 -0.00000 0.00007 -0.00003 0.00003 2.09562 A21 2.08897 -0.00000 -0.00004 0.00001 -0.00003 2.08894 A22 2.11084 -0.00001 0.00001 -0.00002 -0.00001 2.11082 A23 2.09243 -0.00000 0.00008 -0.00006 0.00002 2.09245 A24 2.07992 0.00001 -0.00009 0.00008 -0.00000 2.07991 A25 2.18226 0.00002 0.00007 0.00008 0.00015 2.18240 A26 2.02114 -0.00004 -0.00013 -0.00016 -0.00029 2.02085 A27 2.07978 0.00002 0.00006 0.00008 0.00015 2.07992 A28 2.12532 0.00001 -0.00003 0.00004 0.00001 2.12533 A29 2.12496 0.00001 -0.00016 0.00015 -0.00001 2.12495 A30 2.03291 -0.00002 0.00020 -0.00019 0.00000 2.03291 A31 1.98203 -0.00000 0.00004 -0.00009 -0.00005 1.98198 A32 1.87468 -0.00002 0.00024 -0.00020 0.00004 1.87472 A33 1.91610 -0.00001 0.00036 -0.00019 0.00016 1.91626 A34 1.91308 0.00002 -0.00025 0.00026 0.00001 1.91309 A35 1.91522 0.00001 -0.00040 0.00025 -0.00016 1.91506 A36 1.85830 -0.00000 0.00002 -0.00002 -0.00000 1.85830 A37 2.18678 0.00001 -0.00004 0.00004 0.00001 2.18679 A38 2.01977 -0.00001 -0.00008 0.00002 -0.00005 2.01971 A39 2.07662 0.00000 0.00011 -0.00007 0.00004 2.07666 A40 2.12626 0.00001 -0.00012 0.00014 0.00002 2.12628 A41 2.12409 0.00001 -0.00007 0.00006 -0.00001 2.12407 A42 2.03284 -0.00002 0.00019 -0.00020 -0.00001 2.03283 D1 -2.05443 0.00001 0.00591 -0.00006 0.00586 -2.04858 D2 1.09035 0.00001 0.00492 0.00005 0.00497 1.09532 D3 2.04505 0.00001 0.00575 -0.00000 0.00575 2.05079 D4 -1.09336 0.00000 0.00476 0.00010 0.00486 -1.08849 D5 -0.00017 0.00001 0.00528 0.00022 0.00550 0.00533 D6 -3.13857 0.00001 0.00429 0.00033 0.00462 -3.13396 D7 2.00837 -0.00001 0.00038 0.00004 0.00042 2.00880 D8 -1.12940 -0.00001 0.00084 -0.00016 0.00068 -1.12871 D9 -2.09766 0.00000 0.00081 -0.00005 0.00076 -2.09690 D10 1.04776 0.00001 0.00127 -0.00025 0.00102 1.04878 D11 -0.04461 0.00000 0.00098 -0.00011 0.00087 -0.04375 D12 3.10080 0.00000 0.00144 -0.00031 0.00113 3.10193 D13 -3.01562 -0.00001 0.00083 0.00010 0.00094 -3.01468 D14 -0.89737 0.00000 0.00072 0.00023 0.00095 -0.89643 D15 1.11639 -0.00001 0.00106 -0.00000 0.00105 1.11744 D16 1.08621 0.00001 0.00114 0.00014 0.00128 1.08749 D17 -3.07873 0.00002 0.00102 0.00026 0.00129 -3.07744 D18 -1.06497 0.00000 0.00136 0.00003 0.00139 -1.06357 D19 -0.96924 -0.00000 0.00115 -0.00002 0.00113 -0.96811 D20 1.14900 0.00000 0.00104 0.00010 0.00115 1.15015 D21 -3.12042 -0.00001 0.00138 -0.00013 0.00125 -3.11917 D22 -3.13588 -0.00001 -0.00084 0.00001 -0.00083 -3.13671 D23 0.00711 -0.00001 -0.00094 0.00001 -0.00093 0.00618 D24 0.00263 -0.00000 0.00011 -0.00009 0.00002 0.00265 D25 -3.13757 -0.00000 0.00002 -0.00009 -0.00008 -3.13765 D26 3.13712 0.00001 0.00089 -0.00004 0.00085 3.13797 D27 -0.00538 0.00001 0.00094 -0.00007 0.00087 -0.00451 D28 -0.00135 0.00000 -0.00008 0.00007 -0.00001 -0.00137 D29 3.13934 0.00000 -0.00003 0.00003 0.00001 3.13934 D30 -0.00213 0.00000 -0.00008 0.00006 -0.00003 -0.00216 D31 3.14081 -0.00000 -0.00012 0.00001 -0.00011 3.14070 D32 3.13806 0.00000 0.00002 0.00006 0.00007 3.13814 D33 -0.00218 0.00000 -0.00002 0.00001 -0.00001 -0.00219 D34 0.00030 0.00000 0.00002 0.00000 0.00002 0.00032 D35 -3.14066 -0.00000 -0.00003 -0.00001 -0.00004 -3.14070 D36 3.14053 0.00000 0.00005 0.00005 0.00010 3.14064 D37 -0.00042 0.00000 0.00001 0.00003 0.00004 -0.00038 D38 0.00096 -0.00000 0.00002 -0.00003 -0.00001 0.00095 D39 -3.14034 -0.00000 0.00000 -0.00004 -0.00004 -3.14037 D40 -3.14127 0.00000 0.00006 -0.00001 0.00005 -3.14122 D41 0.00062 -0.00000 0.00005 -0.00002 0.00002 0.00064 D42 -0.00042 -0.00000 0.00002 -0.00001 0.00001 -0.00042 D43 -3.14112 0.00000 -0.00004 0.00002 -0.00001 -3.14113 D44 3.14088 -0.00000 0.00003 0.00001 0.00004 3.14091 D45 0.00018 0.00000 -0.00003 0.00004 0.00001 0.00020 D46 0.00490 0.00000 0.00042 -0.00027 0.00015 0.00505 D47 -3.13761 0.00001 0.00037 -0.00015 0.00022 -3.13739 D48 -3.14064 -0.00000 -0.00006 -0.00006 -0.00012 -3.14075 D49 0.00004 0.00001 -0.00011 0.00005 -0.00006 -0.00001 D50 -2.18212 0.00000 0.00119 -0.00019 0.00101 -2.18111 D51 0.96708 -0.00000 0.00112 -0.00019 0.00092 0.96800 D52 2.00444 0.00001 0.00103 -0.00005 0.00098 2.00542 D53 -1.12955 0.00001 0.00095 -0.00006 0.00090 -1.12865 D54 -0.03046 -0.00000 0.00138 -0.00032 0.00106 -0.02939 D55 3.11874 -0.00001 0.00131 -0.00032 0.00098 3.11972 D56 -3.12787 -0.00001 -0.00011 -0.00001 -0.00012 -3.12798 D57 0.01162 -0.00000 -0.00005 -0.00005 -0.00010 0.01151 D58 0.00590 -0.00000 -0.00003 -0.00000 -0.00003 0.00587 D59 -3.13781 0.00000 0.00003 -0.00005 -0.00002 -3.13782 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016828 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-1.823143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006482 0.092055 0.012209 2 6 0 -0.012519 0.028502 1.537695 3 6 0 1.192938 -0.006706 2.249523 4 6 0 1.205350 -0.070729 3.644071 5 6 0 0.004920 -0.098181 4.354256 6 6 0 -1.204969 -0.061464 3.658054 7 6 0 -1.212073 0.000955 2.264617 8 1 0 -2.164250 0.029240 1.740188 9 1 0 -2.146592 -0.081200 4.200912 10 1 0 0.010850 -0.147167 5.439861 11 1 0 2.154083 -0.097895 4.174040 12 1 0 2.134155 0.017550 1.704457 13 6 0 -0.646212 1.367815 -0.489238 14 6 0 -0.011744 2.330717 -1.157105 15 1 0 1.046910 2.258480 -1.398938 16 1 0 -0.524485 3.229274 -1.489696 17 1 0 -1.708688 1.483925 -0.270121 18 6 0 -0.681509 -1.169876 -0.602242 19 6 0 -0.554050 -1.251372 -2.098758 20 6 0 -1.570021 -1.377616 -2.952546 21 1 0 -1.411929 -1.443798 -4.025711 22 1 0 -2.602367 -1.421773 -2.610572 23 1 0 0.464005 -1.208011 -2.490628 24 1 0 -0.210772 -2.051449 -0.143109 25 1 0 -1.741161 -1.199789 -0.318609 26 1 0 1.042313 0.095247 -0.314112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526822 0.000000 3 C 2.540460 1.400381 0.000000 4 C 3.832161 2.435133 1.396072 0.000000 5 C 4.346227 2.819462 2.418606 1.395044 0.000000 6 C 3.840850 2.434328 2.781532 2.410378 1.396380 7 C 2.556383 1.402891 2.405071 2.784235 2.420225 8 H 2.765108 2.161238 3.395795 3.871559 3.399248 9 H 4.706945 3.414531 3.868583 3.397896 2.157036 10 H 5.432949 3.906187 3.405190 2.158132 1.086726 11 H 4.693075 3.414740 2.153109 1.087060 2.156705 12 H 2.729758 2.153169 1.087921 2.152341 3.401245 13 C 1.512702 2.510734 3.573876 4.752045 5.102210 14 C 2.525654 3.544311 4.303477 5.504503 6.022866 15 H 2.791839 3.836536 4.296936 5.557181 6.303874 16 H 3.516559 4.435330 5.234775 6.343336 6.745665 17 H 2.216872 2.874621 4.121895 5.121471 5.179225 18 C 1.557459 2.542241 3.605423 4.774886 5.117283 19 C 2.561407 3.892958 4.848578 6.121233 6.579033 20 C 3.659831 4.956334 6.047715 7.275025 7.583320 21 H 4.543008 5.922626 6.944719 8.219551 8.604765 22 H 3.988644 5.100856 6.326712 7.446113 7.553719 23 H 2.859322 4.240688 4.944038 6.283115 6.949455 24 H 2.158812 2.681530 3.446167 4.502375 4.907960 25 H 2.188016 2.818292 4.077707 5.065525 5.108621 26 H 1.098392 2.132209 2.570079 3.965015 4.786153 6 7 8 9 10 6 C 0.000000 7 C 1.394852 0.000000 8 H 2.146312 1.087413 0.000000 9 H 1.087078 2.151584 2.463265 0.000000 10 H 2.158795 3.405826 4.295318 2.488754 0.000000 11 H 3.398646 3.871262 4.958608 4.300791 2.489614 12 H 3.869435 3.392830 4.298569 4.956494 4.299860 13 C 4.422112 3.126055 3.011073 5.133059 6.154763 14 C 5.507456 4.310077 4.280699 6.251661 7.047012 15 H 6.002188 4.860150 5.013498 6.857906 7.323232 16 H 6.147466 4.998969 4.833342 6.780376 7.726946 17 H 4.251178 2.978376 2.522893 4.757260 6.182327 18 C 4.433138 3.141851 3.020493 5.138285 6.167033 19 C 5.914428 4.586977 4.355480 6.602373 7.639970 20 C 6.750226 5.408085 4.934988 7.292811 8.628189 21 H 7.809860 6.457204 5.998451 8.371005 9.659327 22 H 6.564970 5.265410 4.607222 6.957096 8.559380 23 H 6.473511 5.184901 5.132087 7.270601 8.013950 24 H 4.404237 3.318450 3.419378 5.147795 5.902961 25 H 4.170987 2.897375 2.434781 4.673509 6.110444 26 H 4.566502 3.426513 3.808746 5.530433 5.850716 11 12 13 14 15 11 H 0.000000 12 H 2.472360 0.000000 13 C 5.633481 3.790244 0.000000 14 C 6.245803 4.259596 1.332582 0.000000 15 H 6.151131 3.979313 2.118371 1.088323 0.000000 16 H 7.093848 5.252252 2.116781 1.086704 1.849313 17 H 6.097025 4.562527 1.091031 2.093661 3.076927 18 C 5.657083 3.828682 2.540451 3.607022 3.921196 19 C 6.929104 4.827117 3.075579 3.743282 3.920699 20 C 8.142166 6.111881 3.802461 4.404948 4.741647 21 H 9.042334 6.895293 4.582372 4.943316 5.162623 22 H 8.390914 6.567022 4.013528 4.785925 5.322550 23 H 6.964663 4.678690 3.445726 3.811459 3.680778 24 H 5.295912 3.632209 3.464215 4.502353 4.662013 25 H 6.047396 4.537928 2.796537 4.019755 4.571659 26 H 4.627834 2.296253 2.121606 2.611321 2.420009 16 17 18 19 20 16 H 0.000000 17 H 2.436379 0.000000 18 C 4.490518 2.864971 0.000000 19 C 4.521948 3.486968 1.504143 0.000000 20 C 4.945353 3.924672 2.521218 1.333075 0.000000 21 H 5.390410 4.771172 3.511223 2.118049 1.086764 22 H 5.215956 3.836594 2.790437 2.118158 1.088410 23 H 4.654941 4.110689 2.208995 1.091733 2.092700 24 H 5.458732 3.841713 1.099804 2.140684 3.192890 25 H 4.740078 2.684348 1.097363 2.140285 2.645474 26 H 3.695805 3.081942 2.157572 2.747129 3.994364 21 22 23 24 25 21 H 0.000000 22 H 1.849391 0.000000 23 H 2.435406 3.076154 0.000000 24 H 4.109333 3.493508 2.584098 0.000000 25 H 3.729683 2.458464 3.095237 1.760175 0.000000 26 H 4.708283 4.567141 2.601950 2.491540 3.069995 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692320 0.329744 -0.316042 2 6 0 0.802652 0.067922 -0.149632 3 6 0 1.703450 0.445343 -1.153217 4 6 0 3.072728 0.208156 -1.019667 5 6 0 3.567066 -0.411951 0.128047 6 6 0 2.680989 -0.791938 1.138173 7 6 0 1.313591 -0.554123 0.999326 8 1 0 0.639301 -0.856832 1.796928 9 1 0 3.054891 -1.274854 2.037466 10 1 0 4.632427 -0.597384 0.235713 11 1 0 3.751960 0.509699 -1.813023 12 1 0 1.327610 0.932445 -2.050463 13 6 0 -1.208133 1.275838 0.745613 14 6 0 -1.693799 2.494872 0.513531 15 1 0 -1.758078 2.904090 -0.492877 16 1 0 -2.047324 3.132547 1.319332 17 1 0 -1.163912 0.907472 1.771624 18 6 0 -1.494525 -1.005081 -0.335719 19 6 0 -2.950226 -0.826778 -0.669771 20 6 0 -3.969479 -1.251385 0.077169 21 1 0 -5.002655 -1.102629 -0.225280 22 1 0 -3.810051 -1.767516 1.022064 23 1 0 -3.161186 -0.310717 -1.608417 24 1 0 -1.022498 -1.661802 -1.081022 25 1 0 -1.396123 -1.512080 0.632514 26 1 0 -0.836316 0.813847 -1.291427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7694191 0.5032409 0.4647741 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0192464653 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002429 -0.000006 0.000133 Ang= -0.28 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) = -465.658650119 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023957 0.000033870 0.000030521 2 6 0.000003888 -0.000002857 -0.000014227 3 6 0.000012409 0.000005127 0.000018875 4 6 -0.000019910 0.000002220 0.000002563 5 6 0.000013175 -0.000000185 -0.000013851 6 6 0.000011112 0.000003489 -0.000022772 7 6 -0.000023037 -0.000005871 0.000039997 8 1 0.000009709 0.000000965 -0.000002314 9 1 0.000005242 -0.000001268 -0.000001741 10 1 -0.000001901 0.000001131 -0.000006533 11 1 -0.000005323 -0.000000525 -0.000003463 12 1 -0.000010724 -0.000002298 -0.000003952 13 6 0.000015937 0.000030013 -0.000024485 14 6 -0.000026631 -0.000027919 0.000015862 15 1 0.000003373 0.000010138 -0.000005177 16 1 0.000014081 0.000006430 -0.000001419 17 1 -0.000001848 -0.000016202 0.000008693 18 6 -0.000021845 -0.000056157 -0.000074193 19 6 -0.000009100 0.000000238 0.000037632 20 6 0.000028622 -0.000003116 0.000008833 21 1 -0.000014354 0.000004825 -0.000001361 22 1 -0.000007180 0.000000583 -0.000010261 23 1 0.000000341 0.000003105 -0.000001506 24 1 0.000000264 0.000017966 0.000011382 25 1 0.000003720 0.000006101 0.000009266 26 1 -0.000003976 -0.000009803 0.000003632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074193 RMS 0.000017628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037822 RMS 0.000008446 Search for a local minimum. Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.94D-07 DEPred=-1.82D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.39D-02 DXMaxT set to 7.82D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00247 0.00257 0.00630 0.01554 Eigenvalues --- 0.01680 0.01792 0.02743 0.02818 0.02829 Eigenvalues --- 0.02846 0.02848 0.02859 0.02862 0.02864 Eigenvalues --- 0.02868 0.02876 0.02902 0.03295 0.03962 Eigenvalues --- 0.04203 0.05340 0.05382 0.06362 0.09377 Eigenvalues --- 0.12885 0.15184 0.15773 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16012 0.16172 0.16403 0.18642 0.21866 Eigenvalues --- 0.21993 0.22002 0.22016 0.22067 0.23532 Eigenvalues --- 0.24957 0.28843 0.30856 0.31232 0.31425 Eigenvalues --- 0.31983 0.32082 0.32223 0.33247 0.33254 Eigenvalues --- 0.33271 0.33302 0.33308 0.33370 0.33437 Eigenvalues --- 0.33458 0.33509 0.33570 0.36168 0.50344 Eigenvalues --- 0.50774 0.55887 0.56416 0.56832 0.57002 Eigenvalues --- 0.57084 0.62052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.29125855D-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: 1.46748 -0.56302 -0.03462 0.13016 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110268 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88527 -0.00001 -0.00000 -0.00001 -0.00002 2.88526 R2 2.85859 0.00000 0.00006 -0.00004 0.00002 2.85861 R3 2.94317 0.00004 -0.00000 0.00012 0.00012 2.94329 R4 2.07566 -0.00000 -0.00001 -0.00001 -0.00001 2.07565 R5 2.64634 -0.00000 0.00003 -0.00002 0.00001 2.64635 R6 2.65108 0.00001 0.00003 -0.00001 0.00003 2.65111 R7 2.63819 -0.00002 -0.00000 -0.00003 -0.00003 2.63817 R8 2.05587 -0.00001 -0.00004 0.00002 -0.00003 2.05585 R9 2.63625 -0.00002 0.00000 -0.00004 -0.00003 2.63622 R10 2.05424 -0.00001 -0.00003 0.00001 -0.00002 2.05423 R11 2.63878 -0.00001 -0.00000 -0.00002 -0.00002 2.63876 R12 2.05361 -0.00001 -0.00004 0.00002 -0.00002 2.05359 R13 2.63589 -0.00003 0.00001 -0.00005 -0.00004 2.63585 R14 2.05428 -0.00001 -0.00003 0.00001 -0.00002 2.05426 R15 2.05491 -0.00001 -0.00004 0.00002 -0.00003 2.05489 R16 2.51822 -0.00002 -0.00004 -0.00000 -0.00004 2.51818 R17 2.06175 0.00000 0.00001 0.00000 0.00001 2.06176 R18 2.05663 0.00000 0.00000 0.00001 0.00001 2.05664 R19 2.05357 -0.00000 -0.00001 0.00001 -0.00000 2.05357 R20 2.84242 -0.00003 -0.00007 -0.00005 -0.00012 2.84229 R21 2.07833 -0.00001 -0.00004 0.00001 -0.00003 2.07829 R22 2.07372 -0.00000 0.00000 -0.00001 -0.00001 2.07371 R23 2.51915 -0.00000 -0.00002 0.00001 -0.00001 2.51913 R24 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R25 2.05369 -0.00000 -0.00001 0.00001 -0.00000 2.05368 R26 2.05680 0.00000 0.00000 0.00001 0.00001 2.05681 A1 1.94403 -0.00000 -0.00016 -0.00001 -0.00017 1.94386 A2 1.93771 0.00001 0.00011 0.00003 0.00014 1.93785 A3 1.87625 -0.00000 -0.00007 0.00005 -0.00002 1.87623 A4 1.94901 -0.00000 0.00006 -0.00007 -0.00001 1.94900 A5 1.87851 0.00001 0.00006 0.00003 0.00009 1.87859 A6 1.87443 -0.00000 -0.00000 -0.00002 -0.00002 1.87441 A7 2.10077 -0.00001 -0.00004 -0.00001 -0.00005 2.10072 A8 2.11988 0.00001 0.00003 0.00002 0.00005 2.11993 A9 2.06254 -0.00000 0.00001 -0.00001 0.00000 2.06254 A10 2.11363 -0.00000 -0.00001 0.00001 -0.00000 2.11362 A11 2.08231 -0.00001 -0.00007 -0.00000 -0.00007 2.08224 A12 2.08725 0.00001 0.00007 -0.00000 0.00007 2.08732 A13 2.09644 0.00000 0.00000 -0.00001 -0.00000 2.09644 A14 2.08967 -0.00000 -0.00001 0.00000 -0.00000 2.08966 A15 2.09708 0.00000 0.00000 0.00000 0.00001 2.09708 A16 2.08431 0.00001 0.00001 0.00001 0.00001 2.08433 A17 2.09988 -0.00000 -0.00001 0.00001 0.00000 2.09988 A18 2.09899 -0.00000 0.00000 -0.00002 -0.00002 2.09898 A19 2.09863 0.00000 0.00001 0.00000 0.00002 2.09864 A20 2.09562 -0.00000 0.00001 -0.00002 -0.00001 2.09561 A21 2.08894 -0.00000 -0.00002 0.00002 -0.00000 2.08894 A22 2.11082 -0.00001 -0.00003 0.00000 -0.00003 2.11080 A23 2.09245 -0.00000 -0.00003 -0.00001 -0.00003 2.09241 A24 2.07991 0.00001 0.00005 0.00001 0.00006 2.07997 A25 2.18240 0.00001 0.00008 0.00000 0.00009 2.18249 A26 2.02085 -0.00002 -0.00020 -0.00003 -0.00023 2.02062 A27 2.07992 0.00001 0.00011 0.00003 0.00014 2.08007 A28 2.12533 0.00001 0.00003 0.00001 0.00004 2.12537 A29 2.12495 0.00001 0.00005 0.00003 0.00009 2.12503 A30 2.03291 -0.00002 -0.00008 -0.00004 -0.00013 2.03279 A31 1.98198 -0.00001 -0.00001 -0.00007 -0.00008 1.98190 A32 1.87472 -0.00001 -0.00010 -0.00003 -0.00013 1.87459 A33 1.91626 -0.00000 -0.00006 0.00002 -0.00004 1.91623 A34 1.91309 0.00002 0.00015 0.00002 0.00017 1.91326 A35 1.91506 0.00001 0.00004 0.00003 0.00006 1.91513 A36 1.85830 0.00000 -0.00001 0.00003 0.00001 1.85831 A37 2.18679 0.00001 0.00003 0.00002 0.00004 2.18683 A38 2.01971 -0.00000 -0.00004 0.00002 -0.00002 2.01969 A39 2.07666 -0.00000 0.00002 -0.00004 -0.00002 2.07664 A40 2.12628 0.00001 0.00006 0.00002 0.00008 2.12636 A41 2.12407 0.00001 0.00003 0.00002 0.00005 2.12412 A42 2.03283 -0.00002 -0.00009 -0.00004 -0.00013 2.03270 D1 -2.04858 0.00000 0.00166 -0.00001 0.00166 -2.04692 D2 1.09532 -0.00000 0.00141 -0.00004 0.00137 1.09669 D3 2.05079 0.00000 0.00162 0.00007 0.00169 2.05248 D4 -1.08849 0.00000 0.00136 0.00004 0.00140 -1.08709 D5 0.00533 0.00000 0.00160 0.00005 0.00165 0.00698 D6 -3.13396 0.00000 0.00134 0.00002 0.00137 -3.13259 D7 2.00880 -0.00000 -0.00015 0.00002 -0.00013 2.00866 D8 -1.12871 -0.00000 -0.00002 0.00003 0.00001 -1.12870 D9 -2.09690 0.00000 -0.00008 -0.00000 -0.00008 -2.09698 D10 1.04878 0.00000 0.00005 0.00001 0.00006 1.04884 D11 -0.04375 -0.00000 -0.00002 -0.00005 -0.00006 -0.04381 D12 3.10193 -0.00000 0.00012 -0.00004 0.00008 3.10201 D13 -3.01468 -0.00000 0.00025 -0.00009 0.00016 -3.01452 D14 -0.89643 0.00000 0.00036 -0.00013 0.00023 -0.89619 D15 1.11744 -0.00000 0.00026 -0.00010 0.00016 1.11760 D16 1.08749 0.00000 0.00034 -0.00005 0.00028 1.08777 D17 -3.07744 0.00001 0.00045 -0.00009 0.00036 -3.07708 D18 -1.06357 -0.00000 0.00034 -0.00006 0.00028 -1.06329 D19 -0.96811 -0.00000 0.00023 -0.00004 0.00020 -0.96791 D20 1.15015 0.00000 0.00034 -0.00007 0.00027 1.15042 D21 -3.11917 -0.00001 0.00024 -0.00004 0.00020 -3.11897 D22 -3.13671 -0.00000 -0.00025 -0.00002 -0.00026 -3.13697 D23 0.00618 -0.00000 -0.00029 -0.00002 -0.00031 0.00586 D24 0.00265 -0.00000 0.00000 0.00001 0.00001 0.00267 D25 -3.13765 -0.00000 -0.00004 0.00001 -0.00003 -3.13768 D26 3.13797 0.00000 0.00026 0.00001 0.00027 3.13824 D27 -0.00451 0.00000 0.00023 0.00001 0.00024 -0.00427 D28 -0.00137 0.00000 0.00001 -0.00002 -0.00001 -0.00138 D29 3.13934 -0.00000 -0.00002 -0.00002 -0.00004 3.13930 D30 -0.00216 0.00000 -0.00001 0.00000 -0.00001 -0.00217 D31 3.14070 -0.00000 -0.00004 0.00000 -0.00004 3.14066 D32 3.13814 0.00000 0.00003 0.00001 0.00004 3.13818 D33 -0.00219 0.00000 0.00000 0.00000 0.00001 -0.00218 D34 0.00032 0.00000 0.00001 -0.00001 -0.00000 0.00032 D35 -3.14070 0.00000 -0.00001 0.00000 -0.00000 -3.14070 D36 3.14064 0.00000 0.00005 -0.00001 0.00003 3.14067 D37 -0.00038 0.00000 0.00002 0.00001 0.00003 -0.00035 D38 0.00095 -0.00000 -0.00001 0.00001 0.00000 0.00095 D39 -3.14037 -0.00000 -0.00002 -0.00000 -0.00002 -3.14039 D40 -3.14122 -0.00000 0.00001 -0.00001 0.00000 -3.14121 D41 0.00064 -0.00000 0.00000 -0.00002 -0.00002 0.00062 D42 -0.00042 -0.00000 -0.00000 0.00001 0.00001 -0.00041 D43 -3.14113 0.00000 0.00002 0.00001 0.00004 -3.14109 D44 3.14091 0.00000 0.00001 0.00002 0.00003 3.14094 D45 0.00020 0.00000 0.00003 0.00002 0.00006 0.00025 D46 0.00505 0.00000 0.00008 0.00003 0.00012 0.00517 D47 -3.13739 0.00001 0.00023 -0.00002 0.00021 -3.13719 D48 -3.14075 -0.00000 -0.00006 0.00002 -0.00004 -3.14079 D49 -0.00001 0.00000 0.00009 -0.00004 0.00005 0.00004 D50 -2.18111 0.00000 0.00041 -0.00003 0.00038 -2.18073 D51 0.96800 -0.00000 0.00020 -0.00002 0.00017 0.96817 D52 2.00542 0.00001 0.00044 0.00004 0.00048 2.00590 D53 -1.12865 0.00001 0.00023 0.00004 0.00027 -1.12838 D54 -0.02939 -0.00000 0.00035 -0.00002 0.00032 -0.02907 D55 3.11972 -0.00001 0.00014 -0.00002 0.00012 3.11984 D56 -3.12798 -0.00001 -0.00026 0.00000 -0.00025 -3.12824 D57 0.01151 -0.00000 -0.00012 -0.00001 -0.00013 0.01138 D58 0.00587 -0.00000 -0.00004 -0.00000 -0.00004 0.00582 D59 -3.13782 0.00000 0.00010 -0.00002 0.00008 -3.13775 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005001 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-2.998116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006519 0.091486 0.012200 2 6 0 -0.012568 0.028074 1.537684 3 6 0 1.192930 -0.005647 2.249526 4 6 0 1.205401 -0.069204 3.644081 5 6 0 0.005010 -0.097668 4.354256 6 6 0 -1.204912 -0.062430 3.658053 7 6 0 -1.212109 -0.000470 2.264618 8 1 0 -2.164283 0.026695 1.740151 9 1 0 -2.146496 -0.082986 4.200930 10 1 0 0.010978 -0.146298 5.439865 11 1 0 2.154151 -0.095248 4.174055 12 1 0 2.134071 0.019372 1.704393 13 6 0 -0.645690 1.367591 -0.489114 14 6 0 -0.010898 2.330342 -1.156850 15 1 0 1.047705 2.257750 -1.398823 16 1 0 -0.523198 3.229245 -1.489183 17 1 0 -1.708094 1.483979 -0.269766 18 6 0 -0.682193 -1.170124 -0.602353 19 6 0 -0.554461 -1.251644 -2.098778 20 6 0 -1.570306 -1.376871 -2.952856 21 1 0 -1.412080 -1.442904 -4.026009 22 1 0 -2.602803 -1.420200 -2.611212 23 1 0 0.463726 -1.209022 -2.490394 24 1 0 -0.212026 -2.051853 -0.142976 25 1 0 -1.741905 -1.199377 -0.318888 26 1 0 1.042272 0.094147 -0.314110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526813 0.000000 3 C 2.540421 1.400387 0.000000 4 C 3.832119 2.435123 1.396058 0.000000 5 C 4.346189 2.819432 2.418575 1.395026 0.000000 6 C 3.840844 2.434305 2.781513 2.410363 1.396371 7 C 2.556422 1.402907 2.405092 2.784241 2.420209 8 H 2.765133 2.161219 3.395790 3.871553 3.399241 9 H 4.706953 3.414508 3.868556 3.397865 2.157013 10 H 5.432899 3.906146 3.405151 2.158108 1.086714 11 H 4.693016 3.414723 2.153087 1.087049 2.156684 12 H 2.729623 2.153121 1.087908 2.152363 3.401231 13 C 1.512713 2.510589 3.573018 4.751234 5.101826 14 C 2.525702 3.544143 4.302260 5.503285 6.022273 15 H 2.791966 3.836496 4.295871 5.556120 6.303421 16 H 3.516623 4.435105 5.233313 6.341784 6.744859 17 H 2.216732 2.874255 4.120893 5.120453 5.178601 18 C 1.557521 2.542407 3.606288 4.775693 5.117654 19 C 2.561341 3.892966 4.849086 6.121741 6.579233 20 C 3.659653 4.956346 6.048183 7.275584 7.583658 21 H 4.542806 5.922591 6.945079 8.220008 8.605035 22 H 3.988506 5.100995 6.327348 7.446899 7.554305 23 H 2.859270 4.240598 4.944360 6.283395 6.949443 24 H 2.158753 2.681510 3.447452 4.503532 4.908262 25 H 2.188039 2.818529 4.078603 5.066462 5.109183 26 H 1.098384 2.132180 2.569998 3.964918 4.786057 6 7 8 9 10 6 C 0.000000 7 C 1.394830 0.000000 8 H 2.146319 1.087400 0.000000 9 H 1.087069 2.151555 2.463286 0.000000 10 H 2.158767 3.405789 4.295296 2.488707 0.000000 11 H 3.398623 3.871258 4.958591 4.300748 2.489592 12 H 3.869404 3.392811 4.298509 4.956453 4.299851 13 C 4.422294 3.126574 3.012266 5.133528 6.154337 14 C 5.507659 4.310688 4.282110 6.252258 7.046337 15 H 6.002459 4.860773 5.014741 6.858513 7.322698 16 H 6.147674 4.999668 4.835088 6.781102 7.726017 17 H 4.251157 2.978706 2.524192 4.757593 6.181658 18 C 4.432977 3.141405 3.019320 5.137858 6.167423 19 C 5.914256 4.586629 4.354659 6.602019 7.640200 20 C 6.750214 5.407848 4.934280 7.292653 8.628588 21 H 7.809829 6.456980 5.997843 8.370858 9.659660 22 H 6.565160 5.265300 4.606535 6.957129 8.560054 23 H 6.473208 5.184512 5.131368 7.270147 8.013948 24 H 4.403572 3.317355 3.417285 5.146662 5.903302 25 H 4.170980 2.896993 2.433372 4.673198 6.111040 26 H 4.566446 3.426518 3.808744 5.530389 5.850607 11 12 13 14 15 11 H 0.000000 12 H 2.472403 0.000000 13 C 5.632420 3.788963 0.000000 14 C 6.244155 4.257720 1.332562 0.000000 15 H 6.149618 3.977496 2.118381 1.088329 0.000000 16 H 7.091736 5.250075 2.116813 1.086703 1.849244 17 H 6.095772 4.561207 1.091037 2.093735 3.076999 18 C 5.658117 3.829794 2.540503 3.607127 3.921381 19 C 6.929810 4.827815 3.075668 3.743436 3.920805 20 C 8.142911 6.112436 3.802238 4.404636 4.741251 21 H 9.042965 6.895719 4.582124 4.942951 5.162120 22 H 8.391899 6.567708 4.013150 4.785364 5.321974 23 H 6.965121 4.679234 3.445992 3.811916 3.681176 24 H 5.297533 3.634132 3.464170 4.502446 4.662269 25 H 6.048545 4.538966 2.796425 4.019637 4.571642 26 H 4.627718 2.296077 2.121675 2.611502 2.420291 16 17 18 19 20 16 H 0.000000 17 H 2.436578 0.000000 18 C 4.490679 2.864848 0.000000 19 C 4.522273 3.487089 1.504077 0.000000 20 C 4.945207 3.924592 2.521181 1.333069 0.000000 21 H 5.390229 4.771125 3.511205 2.118091 1.086762 22 H 5.215462 3.836292 2.790483 2.118185 1.088416 23 H 4.655604 4.110991 2.208923 1.091735 2.092685 24 H 5.458855 3.841406 1.099786 2.140738 3.193110 25 H 4.739993 2.684019 1.097360 2.140272 2.645513 26 H 3.695989 3.081901 2.157603 2.746953 3.994051 21 22 23 24 25 21 H 0.000000 22 H 1.849321 0.000000 23 H 2.435459 3.076166 0.000000 24 H 4.109609 3.493851 2.584062 0.000000 25 H 3.729723 2.458589 3.095213 1.760168 0.000000 26 H 4.707926 4.566892 2.601764 2.491560 3.069996 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692331 0.329763 -0.315780 2 6 0 0.802617 0.067674 -0.149660 3 6 0 1.703577 0.447742 -1.152108 4 6 0 3.072878 0.210667 -1.018736 5 6 0 3.567077 -0.411975 0.127642 6 6 0 2.680854 -0.794610 1.136626 7 6 0 1.313436 -0.556910 0.997992 8 1 0 0.639003 -0.861652 1.794678 9 1 0 3.054674 -1.279535 2.034861 10 1 0 4.632453 -0.597335 0.235173 11 1 0 3.752225 0.514252 -1.811200 12 1 0 1.327761 0.936790 -2.048288 13 6 0 -1.207799 1.274965 0.746853 14 6 0 -1.693161 2.494353 0.516123 15 1 0 -1.757566 2.904651 -0.489843 16 1 0 -2.046268 3.131409 1.322596 17 1 0 -1.163359 0.905420 1.772438 18 6 0 -1.494867 -1.004919 -0.336605 19 6 0 -2.950414 -0.825916 -0.670654 20 6 0 -3.969909 -1.250446 0.075989 21 1 0 -5.003024 -1.100974 -0.226308 22 1 0 -3.810831 -1.767180 1.020621 23 1 0 -3.161094 -0.309174 -1.608991 24 1 0 -1.022774 -1.661065 -1.082346 25 1 0 -1.396650 -1.512680 0.631243 26 1 0 -0.836300 0.814753 -1.290719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7696963 0.5032642 0.4647403 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0228820182 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000702 -0.000001 0.000047 Ang= -0.08 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) = -465.658650156 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010882 0.000019364 0.000012914 2 6 0.000002051 -0.000000621 -0.000004270 3 6 -0.000004783 -0.000000072 0.000004868 4 6 -0.000009080 0.000000385 0.000000092 5 6 0.000007376 -0.000000035 -0.000007189 6 6 0.000002681 0.000001424 -0.000012987 7 6 0.000000541 -0.000001479 0.000015314 8 1 -0.000000625 0.000000260 -0.000001579 9 1 -0.000000459 -0.000000545 0.000001698 10 1 -0.000001185 0.000000272 0.000001319 11 1 0.000000910 0.000000055 0.000000750 12 1 0.000000674 -0.000000418 -0.000001103 13 6 0.000001366 0.000001792 -0.000004104 14 6 -0.000006631 -0.000005313 0.000002848 15 1 0.000001534 0.000002133 -0.000000084 16 1 0.000002563 0.000001731 -0.000001608 17 1 -0.000000083 -0.000000815 0.000001307 18 6 -0.000012485 -0.000018969 -0.000018750 19 6 0.000001264 0.000001405 0.000010971 20 6 0.000005746 -0.000001003 0.000001571 21 1 -0.000002326 0.000000769 -0.000001199 22 1 -0.000001967 0.000000249 -0.000002077 23 1 -0.000000253 0.000000383 -0.000002446 24 1 0.000001857 0.000001563 0.000002307 25 1 0.000001506 0.000002535 0.000002415 26 1 -0.000001075 -0.000005051 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019364 RMS 0.000005743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016295 RMS 0.000002542 Search for a local minimum. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.69D-08 DEPred=-3.00D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.00D-03 DXMaxT set to 7.82D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00236 0.00260 0.00627 0.01554 Eigenvalues --- 0.01685 0.01796 0.02742 0.02815 0.02828 Eigenvalues --- 0.02844 0.02852 0.02860 0.02862 0.02864 Eigenvalues --- 0.02868 0.02876 0.02921 0.03318 0.03984 Eigenvalues --- 0.04199 0.05333 0.05390 0.06359 0.08381 Eigenvalues --- 0.12896 0.14381 0.15542 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16012 0.16098 0.16419 0.18602 0.21630 Eigenvalues --- 0.21991 0.21998 0.22017 0.22079 0.23575 Eigenvalues --- 0.24823 0.27072 0.30858 0.31035 0.31366 Eigenvalues --- 0.31992 0.32117 0.32214 0.33247 0.33254 Eigenvalues --- 0.33272 0.33304 0.33316 0.33371 0.33437 Eigenvalues --- 0.33463 0.33510 0.33550 0.37436 0.50351 Eigenvalues --- 0.50518 0.55777 0.56373 0.56801 0.57058 Eigenvalues --- 0.57086 0.60811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.99277271D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.12171 -0.12171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012767 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88526 -0.00000 -0.00000 -0.00001 -0.00002 2.88524 R2 2.85861 0.00000 0.00000 0.00000 0.00000 2.85862 R3 2.94329 0.00002 0.00001 0.00006 0.00007 2.94336 R4 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 R5 2.64635 -0.00000 0.00000 -0.00000 -0.00000 2.64635 R6 2.65111 0.00000 0.00000 0.00000 0.00001 2.65112 R7 2.63817 -0.00000 -0.00000 -0.00000 -0.00001 2.63816 R8 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R9 2.63622 -0.00001 -0.00000 -0.00001 -0.00002 2.63620 R10 2.05423 0.00000 -0.00000 0.00000 0.00000 2.05423 R11 2.63876 -0.00000 -0.00000 0.00000 -0.00000 2.63876 R12 2.05359 0.00000 -0.00000 0.00000 0.00000 2.05359 R13 2.63585 -0.00001 -0.00001 -0.00002 -0.00002 2.63583 R14 2.05426 0.00000 -0.00000 0.00000 0.00000 2.05426 R15 2.05489 0.00000 -0.00000 0.00000 0.00000 2.05489 R16 2.51818 -0.00000 -0.00000 -0.00000 -0.00001 2.51817 R17 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R18 2.05664 0.00000 0.00000 0.00000 0.00000 2.05665 R19 2.05357 0.00000 -0.00000 0.00000 0.00000 2.05357 R20 2.84229 -0.00001 -0.00002 -0.00002 -0.00003 2.84226 R21 2.07829 0.00000 -0.00000 0.00000 -0.00000 2.07829 R22 2.07371 -0.00000 -0.00000 -0.00000 -0.00000 2.07371 R23 2.51913 0.00000 -0.00000 0.00000 -0.00000 2.51913 R24 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R25 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 R26 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 A1 1.94386 0.00000 -0.00002 0.00002 -0.00000 1.94386 A2 1.93785 0.00000 0.00002 -0.00001 0.00001 1.93786 A3 1.87623 0.00000 -0.00000 0.00001 0.00001 1.87624 A4 1.94900 -0.00000 -0.00000 -0.00002 -0.00002 1.94898 A5 1.87859 0.00000 0.00001 0.00003 0.00004 1.87863 A6 1.87441 -0.00000 -0.00000 -0.00003 -0.00004 1.87437 A7 2.10072 -0.00000 -0.00001 -0.00000 -0.00001 2.10071 A8 2.11993 0.00000 0.00001 0.00001 0.00001 2.11994 A9 2.06254 -0.00000 0.00000 -0.00001 -0.00000 2.06254 A10 2.11362 0.00000 -0.00000 0.00000 0.00000 2.11363 A11 2.08224 -0.00000 -0.00001 -0.00000 -0.00001 2.08223 A12 2.08732 0.00000 0.00001 -0.00000 0.00001 2.08733 A13 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A14 2.08966 0.00000 -0.00000 0.00000 0.00000 2.08966 A15 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A16 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A17 2.09988 0.00000 0.00000 0.00001 0.00001 2.09989 A18 2.09898 -0.00000 -0.00000 -0.00001 -0.00001 2.09897 A19 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A20 2.09561 -0.00000 -0.00000 -0.00001 -0.00001 2.09559 A21 2.08894 0.00000 -0.00000 0.00001 0.00001 2.08894 A22 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11079 A23 2.09241 -0.00000 -0.00000 -0.00001 -0.00001 2.09240 A24 2.07997 0.00000 0.00001 0.00001 0.00001 2.07999 A25 2.18249 0.00000 0.00001 0.00001 0.00002 2.18251 A26 2.02062 -0.00000 -0.00003 -0.00001 -0.00003 2.02059 A27 2.08007 0.00000 0.00002 -0.00000 0.00002 2.08008 A28 2.12537 0.00000 0.00000 0.00000 0.00001 2.12537 A29 2.12503 0.00000 0.00001 0.00002 0.00003 2.12506 A30 2.03279 -0.00000 -0.00002 -0.00002 -0.00003 2.03275 A31 1.98190 -0.00000 -0.00001 -0.00002 -0.00003 1.98187 A32 1.87459 -0.00000 -0.00002 -0.00002 -0.00004 1.87455 A33 1.91623 -0.00000 -0.00000 -0.00002 -0.00002 1.91620 A34 1.91326 0.00000 0.00002 0.00002 0.00004 1.91330 A35 1.91513 0.00000 0.00001 0.00003 0.00004 1.91517 A36 1.85831 0.00000 0.00000 0.00001 0.00001 1.85833 A37 2.18683 0.00000 0.00001 0.00001 0.00001 2.18684 A38 2.01969 0.00000 -0.00000 0.00001 0.00001 2.01970 A39 2.07664 -0.00000 -0.00000 -0.00002 -0.00002 2.07662 A40 2.12636 0.00000 0.00001 0.00001 0.00002 2.12638 A41 2.12412 0.00000 0.00001 0.00001 0.00002 2.12414 A42 2.03270 -0.00000 -0.00002 -0.00002 -0.00003 2.03267 D1 -2.04692 -0.00000 0.00020 -0.00004 0.00016 -2.04676 D2 1.09669 -0.00000 0.00017 -0.00003 0.00014 1.09683 D3 2.05248 0.00000 0.00021 -0.00003 0.00018 2.05266 D4 -1.08709 0.00000 0.00017 -0.00002 0.00016 -1.08693 D5 0.00698 0.00000 0.00020 0.00001 0.00021 0.00720 D6 -3.13259 0.00000 0.00017 0.00002 0.00019 -3.13240 D7 2.00866 0.00000 -0.00002 0.00002 0.00000 2.00866 D8 -1.12870 0.00000 0.00000 0.00001 0.00002 -1.12868 D9 -2.09698 0.00000 -0.00001 0.00001 -0.00000 -2.09698 D10 1.04884 0.00000 0.00001 0.00000 0.00001 1.04886 D11 -0.04381 -0.00000 -0.00001 -0.00002 -0.00003 -0.04385 D12 3.10201 -0.00000 0.00001 -0.00003 -0.00002 3.10199 D13 -3.01452 0.00000 0.00002 0.00006 0.00008 -3.01444 D14 -0.89619 0.00000 0.00003 0.00006 0.00009 -0.89611 D15 1.11760 -0.00000 0.00002 0.00005 0.00007 1.11767 D16 1.08777 0.00000 0.00003 0.00006 0.00009 1.08786 D17 -3.07708 0.00000 0.00004 0.00005 0.00010 -3.07699 D18 -1.06329 -0.00000 0.00003 0.00005 0.00008 -1.06321 D19 -0.96791 0.00000 0.00002 0.00005 0.00008 -0.96783 D20 1.15042 0.00000 0.00003 0.00005 0.00008 1.15050 D21 -3.11897 -0.00000 0.00002 0.00004 0.00006 -3.11891 D22 -3.13697 -0.00000 -0.00003 0.00000 -0.00003 -3.13700 D23 0.00586 -0.00000 -0.00004 0.00000 -0.00003 0.00583 D24 0.00267 -0.00000 0.00000 -0.00001 -0.00001 0.00266 D25 -3.13768 -0.00000 -0.00000 -0.00001 -0.00001 -3.13769 D26 3.13824 0.00000 0.00003 -0.00001 0.00003 3.13826 D27 -0.00427 0.00000 0.00003 -0.00001 0.00002 -0.00425 D28 -0.00138 0.00000 -0.00000 0.00001 0.00000 -0.00138 D29 3.13930 0.00000 -0.00001 0.00000 -0.00000 3.13930 D30 -0.00217 0.00000 -0.00000 0.00001 0.00001 -0.00216 D31 3.14066 0.00000 -0.00001 0.00001 0.00000 3.14066 D32 3.13818 0.00000 0.00001 0.00000 0.00001 3.13819 D33 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D34 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D35 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D36 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14068 D37 -0.00035 0.00000 0.00000 0.00000 0.00001 -0.00034 D38 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D39 -3.14039 -0.00000 -0.00000 -0.00001 -0.00001 -3.14040 D40 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D41 0.00062 -0.00000 -0.00000 -0.00001 -0.00001 0.00061 D42 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D43 -3.14109 0.00000 0.00000 0.00000 0.00001 -3.14109 D44 3.14094 0.00000 0.00000 0.00001 0.00001 3.14095 D45 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D46 0.00517 -0.00000 0.00001 -0.00003 -0.00002 0.00515 D47 -3.13719 0.00000 0.00002 -0.00002 0.00001 -3.13718 D48 -3.14079 -0.00000 -0.00000 -0.00003 -0.00003 -3.14082 D49 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00003 D50 -2.18073 0.00000 0.00005 -0.00001 0.00003 -2.18070 D51 0.96817 -0.00000 0.00002 -0.00002 -0.00000 0.96817 D52 2.00590 0.00000 0.00006 0.00001 0.00007 2.00597 D53 -1.12838 0.00000 0.00003 0.00000 0.00003 -1.12835 D54 -0.02907 -0.00000 0.00004 -0.00003 0.00001 -0.02906 D55 3.11984 -0.00000 0.00001 -0.00004 -0.00003 3.11981 D56 -3.12824 -0.00000 -0.00003 -0.00002 -0.00005 -3.12829 D57 0.01138 0.00000 -0.00002 -0.00000 -0.00002 0.01136 D58 0.00582 -0.00000 -0.00001 -0.00001 -0.00001 0.00581 D59 -3.13775 0.00000 0.00001 0.00001 0.00002 -3.13772 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.261431D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5268 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5575 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4004 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4029 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.395 -DE/DX = 0.0 ! ! R10 R(4,11) 1.087 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3948 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3326 -DE/DX = 0.0 ! ! R17 R(13,17) 1.091 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0867 -DE/DX = 0.0 ! ! R20 R(18,19) 1.5041 -DE/DX = 0.0 ! ! R21 R(18,24) 1.0998 -DE/DX = 0.0 ! ! R22 R(18,25) 1.0974 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3331 -DE/DX = 0.0 ! ! R24 R(19,23) 1.0917 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0868 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3752 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0307 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.5001 -DE/DX = 0.0 ! ! A4 A(13,1,18) 111.6696 -DE/DX = 0.0 ! ! A5 A(13,1,26) 107.6354 -DE/DX = 0.0 ! ! A6 A(18,1,26) 107.3957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3622 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4628 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1016 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3035 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5949 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1172 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7289 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1539 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4231 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3145 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2624 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2433 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0694 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6873 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9398 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8865 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1737 -DE/DX = 0.0 ! ! A25 A(1,13,14) 125.0475 -DE/DX = 0.0 ! ! A26 A(1,13,17) 115.7731 -DE/DX = 0.0 ! ! A27 A(14,13,17) 119.179 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.7746 -DE/DX = 0.0 ! ! A29 A(13,14,16) 121.7554 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.47 -DE/DX = 0.0 ! ! A31 A(1,18,19) 113.5547 -DE/DX = 0.0 ! ! A32 A(1,18,24) 107.4059 -DE/DX = 0.0 ! ! A33 A(1,18,25) 109.7916 -DE/DX = 0.0 ! ! A34 A(19,18,24) 109.622 -DE/DX = 0.0 ! ! A35 A(19,18,25) 109.7287 -DE/DX = 0.0 ! ! A36 A(24,18,25) 106.4735 -DE/DX = 0.0 ! ! A37 A(18,19,20) 125.2961 -DE/DX = 0.0 ! ! A38 A(18,19,23) 115.7199 -DE/DX = 0.0 ! ! A39 A(20,19,23) 118.9827 -DE/DX = 0.0 ! ! A40 A(19,20,21) 121.8315 -DE/DX = 0.0 ! ! A41 A(19,20,22) 121.7032 -DE/DX = 0.0 ! ! A42 A(21,20,22) 116.4653 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -117.2799 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 62.8358 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 117.5987 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -62.2856 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 0.4001 -DE/DX = 0.0 ! ! D6 D(26,1,2,7) -179.4842 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 115.0879 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -64.6696 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -120.1482 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 60.0943 -DE/DX = 0.0 ! ! D11 D(26,1,13,14) -2.5103 -DE/DX = 0.0 ! ! D12 D(26,1,13,17) 177.7322 -DE/DX = 0.0 ! ! D13 D(2,1,18,19) -172.7195 -DE/DX = 0.0 ! ! D14 D(2,1,18,24) -51.3481 -DE/DX = 0.0 ! ! D15 D(2,1,18,25) 64.0337 -DE/DX = 0.0 ! ! D16 D(13,1,18,19) 62.3247 -DE/DX = 0.0 ! ! D17 D(13,1,18,24) -176.3039 -DE/DX = 0.0 ! ! D18 D(13,1,18,25) -60.9221 -DE/DX = 0.0 ! ! D19 D(26,1,18,19) -55.4572 -DE/DX = 0.0 ! ! D20 D(26,1,18,24) 65.9142 -DE/DX = 0.0 ! ! D21 D(26,1,18,25) -178.704 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -179.7353 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 0.336 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.1527 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.7759 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 179.8077 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -0.2447 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.0791 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.8685 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.1241 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.9464 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.8044 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.1251 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0181 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.949 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.9472 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.0199 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0546 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.9313 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.9783 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.0358 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.0234 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.9714 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.9626 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.0146 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.296 -DE/DX = 0.0 ! ! D47 D(1,13,14,16) -179.7476 -DE/DX = 0.0 ! ! D48 D(17,13,14,15) -179.9541 -DE/DX = 0.0 ! ! D49 D(17,13,14,16) 0.0023 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -124.9469 -DE/DX = 0.0 ! ! D51 D(1,18,19,23) 55.4723 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 114.9294 -DE/DX = 0.0 ! ! D53 D(24,18,19,23) -64.6515 -DE/DX = 0.0 ! ! D54 D(25,18,19,20) -1.6656 -DE/DX = 0.0 ! ! D55 D(25,18,19,23) 178.7535 -DE/DX = 0.0 ! ! D56 D(18,19,20,21) -179.2347 -DE/DX = 0.0 ! ! D57 D(18,19,20,22) 0.6521 -DE/DX = 0.0 ! ! D58 D(23,19,20,21) 0.3337 -DE/DX = 0.0 ! ! D59 D(23,19,20,22) -179.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006519 0.091486 0.012200 2 6 0 -0.012568 0.028074 1.537684 3 6 0 1.192930 -0.005647 2.249526 4 6 0 1.205401 -0.069204 3.644081 5 6 0 0.005010 -0.097668 4.354256 6 6 0 -1.204912 -0.062430 3.658053 7 6 0 -1.212109 -0.000470 2.264618 8 1 0 -2.164283 0.026695 1.740151 9 1 0 -2.146496 -0.082986 4.200930 10 1 0 0.010978 -0.146298 5.439865 11 1 0 2.154151 -0.095248 4.174055 12 1 0 2.134071 0.019372 1.704393 13 6 0 -0.645690 1.367591 -0.489114 14 6 0 -0.010898 2.330342 -1.156850 15 1 0 1.047705 2.257750 -1.398823 16 1 0 -0.523198 3.229245 -1.489183 17 1 0 -1.708094 1.483979 -0.269766 18 6 0 -0.682193 -1.170124 -0.602353 19 6 0 -0.554461 -1.251644 -2.098778 20 6 0 -1.570306 -1.376871 -2.952856 21 1 0 -1.412080 -1.442904 -4.026009 22 1 0 -2.602803 -1.420200 -2.611212 23 1 0 0.463726 -1.209022 -2.490394 24 1 0 -0.212026 -2.051853 -0.142976 25 1 0 -1.741905 -1.199377 -0.318888 26 1 0 1.042272 0.094147 -0.314110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526813 0.000000 3 C 2.540421 1.400387 0.000000 4 C 3.832119 2.435123 1.396058 0.000000 5 C 4.346189 2.819432 2.418575 1.395026 0.000000 6 C 3.840844 2.434305 2.781513 2.410363 1.396371 7 C 2.556422 1.402907 2.405092 2.784241 2.420209 8 H 2.765133 2.161219 3.395790 3.871553 3.399241 9 H 4.706953 3.414508 3.868556 3.397865 2.157013 10 H 5.432899 3.906146 3.405151 2.158108 1.086714 11 H 4.693016 3.414723 2.153087 1.087049 2.156684 12 H 2.729623 2.153121 1.087908 2.152363 3.401231 13 C 1.512713 2.510589 3.573018 4.751234 5.101826 14 C 2.525702 3.544143 4.302260 5.503285 6.022273 15 H 2.791966 3.836496 4.295871 5.556120 6.303421 16 H 3.516623 4.435105 5.233313 6.341784 6.744859 17 H 2.216732 2.874255 4.120893 5.120453 5.178601 18 C 1.557521 2.542407 3.606288 4.775693 5.117654 19 C 2.561341 3.892966 4.849086 6.121741 6.579233 20 C 3.659653 4.956346 6.048183 7.275584 7.583658 21 H 4.542806 5.922591 6.945079 8.220008 8.605035 22 H 3.988506 5.100995 6.327348 7.446899 7.554305 23 H 2.859270 4.240598 4.944360 6.283395 6.949443 24 H 2.158753 2.681510 3.447452 4.503532 4.908262 25 H 2.188039 2.818529 4.078603 5.066462 5.109183 26 H 1.098384 2.132180 2.569998 3.964918 4.786057 6 7 8 9 10 6 C 0.000000 7 C 1.394830 0.000000 8 H 2.146319 1.087400 0.000000 9 H 1.087069 2.151555 2.463286 0.000000 10 H 2.158767 3.405789 4.295296 2.488707 0.000000 11 H 3.398623 3.871258 4.958591 4.300748 2.489592 12 H 3.869404 3.392811 4.298509 4.956453 4.299851 13 C 4.422294 3.126574 3.012266 5.133528 6.154337 14 C 5.507659 4.310688 4.282110 6.252258 7.046337 15 H 6.002459 4.860773 5.014741 6.858513 7.322698 16 H 6.147674 4.999668 4.835088 6.781102 7.726017 17 H 4.251157 2.978706 2.524192 4.757593 6.181658 18 C 4.432977 3.141405 3.019320 5.137858 6.167423 19 C 5.914256 4.586629 4.354659 6.602019 7.640200 20 C 6.750214 5.407848 4.934280 7.292653 8.628588 21 H 7.809829 6.456980 5.997843 8.370858 9.659660 22 H 6.565160 5.265300 4.606535 6.957129 8.560054 23 H 6.473208 5.184512 5.131368 7.270147 8.013948 24 H 4.403572 3.317355 3.417285 5.146662 5.903302 25 H 4.170980 2.896993 2.433372 4.673198 6.111040 26 H 4.566446 3.426518 3.808744 5.530389 5.850607 11 12 13 14 15 11 H 0.000000 12 H 2.472403 0.000000 13 C 5.632420 3.788963 0.000000 14 C 6.244155 4.257720 1.332562 0.000000 15 H 6.149618 3.977496 2.118381 1.088329 0.000000 16 H 7.091736 5.250075 2.116813 1.086703 1.849244 17 H 6.095772 4.561207 1.091037 2.093735 3.076999 18 C 5.658117 3.829794 2.540503 3.607127 3.921381 19 C 6.929810 4.827815 3.075668 3.743436 3.920805 20 C 8.142911 6.112436 3.802238 4.404636 4.741251 21 H 9.042965 6.895719 4.582124 4.942951 5.162120 22 H 8.391899 6.567708 4.013150 4.785364 5.321974 23 H 6.965121 4.679234 3.445992 3.811916 3.681176 24 H 5.297533 3.634132 3.464170 4.502446 4.662269 25 H 6.048545 4.538966 2.796425 4.019637 4.571642 26 H 4.627718 2.296077 2.121675 2.611502 2.420291 16 17 18 19 20 16 H 0.000000 17 H 2.436578 0.000000 18 C 4.490679 2.864848 0.000000 19 C 4.522273 3.487089 1.504077 0.000000 20 C 4.945207 3.924592 2.521181 1.333069 0.000000 21 H 5.390229 4.771125 3.511205 2.118091 1.086762 22 H 5.215462 3.836292 2.790483 2.118185 1.088416 23 H 4.655604 4.110991 2.208923 1.091735 2.092685 24 H 5.458855 3.841406 1.099786 2.140738 3.193110 25 H 4.739993 2.684019 1.097360 2.140272 2.645513 26 H 3.695989 3.081901 2.157603 2.746953 3.994051 21 22 23 24 25 21 H 0.000000 22 H 1.849321 0.000000 23 H 2.435459 3.076166 0.000000 24 H 4.109609 3.493851 2.584062 0.000000 25 H 3.729723 2.458589 3.095213 1.760168 0.000000 26 H 4.707926 4.566892 2.601764 2.491560 3.069996 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692331 0.329763 -0.315780 2 6 0 0.802617 0.067674 -0.149660 3 6 0 1.703577 0.447742 -1.152108 4 6 0 3.072878 0.210667 -1.018736 5 6 0 3.567077 -0.411975 0.127642 6 6 0 2.680854 -0.794610 1.136626 7 6 0 1.313436 -0.556910 0.997992 8 1 0 0.639003 -0.861652 1.794678 9 1 0 3.054674 -1.279535 2.034861 10 1 0 4.632453 -0.597335 0.235173 11 1 0 3.752225 0.514252 -1.811200 12 1 0 1.327761 0.936790 -2.048288 13 6 0 -1.207799 1.274965 0.746853 14 6 0 -1.693161 2.494353 0.516123 15 1 0 -1.757566 2.904651 -0.489843 16 1 0 -2.046268 3.131409 1.322596 17 1 0 -1.163359 0.905420 1.772438 18 6 0 -1.494867 -1.004919 -0.336605 19 6 0 -2.950414 -0.825916 -0.670654 20 6 0 -3.969909 -1.250446 0.075989 21 1 0 -5.003024 -1.100974 -0.226308 22 1 0 -3.810831 -1.767180 1.020621 23 1 0 -3.161094 -0.309174 -1.608991 24 1 0 -1.022774 -1.661065 -1.082346 25 1 0 -1.396650 -1.512680 0.631243 26 1 0 -0.836300 0.814753 -1.290719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7696963 0.5032642 0.4647403 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19897 -10.19423 -10.18847 -10.18787 -10.18744 Alpha occ. eigenvalues -- -10.18640 -10.18615 -10.18612 -10.18604 -10.18555 Alpha occ. eigenvalues -- -10.17543 -10.17496 -0.85556 -0.81467 -0.76922 Alpha occ. eigenvalues -- -0.74341 -0.74049 -0.70209 -0.63716 -0.60417 Alpha occ. eigenvalues -- -0.58413 -0.55395 -0.54848 -0.50986 -0.46804 Alpha occ. eigenvalues -- -0.46212 -0.45214 -0.44005 -0.42613 -0.41948 Alpha occ. eigenvalues -- -0.41376 -0.40185 -0.37810 -0.37195 -0.35231 Alpha occ. eigenvalues -- -0.34827 -0.34266 -0.32986 -0.32193 -0.25619 Alpha occ. eigenvalues -- -0.25108 -0.24670 -0.23612 Alpha virt. eigenvalues -- -0.00164 0.00130 0.02425 0.03243 0.09169 Alpha virt. eigenvalues -- 0.09748 0.11791 0.12956 0.13870 0.14712 Alpha virt. eigenvalues -- 0.15194 0.16357 0.16612 0.17464 0.17919 Alpha virt. eigenvalues -- 0.18940 0.19554 0.20331 0.23229 0.24076 Alpha virt. eigenvalues -- 0.25903 0.29986 0.30755 0.31127 0.33448 Alpha virt. eigenvalues -- 0.33820 0.35076 0.37434 0.38910 0.46226 Alpha virt. eigenvalues -- 0.48966 0.50984 0.51292 0.51839 0.53929 Alpha virt. eigenvalues -- 0.54623 0.55563 0.55974 0.57459 0.58079 Alpha virt. eigenvalues -- 0.59856 0.60309 0.61285 0.61637 0.61879 Alpha virt. eigenvalues -- 0.62585 0.63609 0.65054 0.65335 0.67050 Alpha virt. eigenvalues -- 0.67728 0.68789 0.71203 0.71605 0.74733 Alpha virt. eigenvalues -- 0.77523 0.79820 0.81710 0.83251 0.83627 Alpha virt. eigenvalues -- 0.84138 0.84810 0.85556 0.86233 0.87096 Alpha virt. eigenvalues -- 0.87879 0.88829 0.91233 0.92205 0.93301 Alpha virt. eigenvalues -- 0.93691 0.94894 0.95454 0.98036 0.99468 Alpha virt. eigenvalues -- 1.01289 1.01903 1.06106 1.10212 1.10946 Alpha virt. eigenvalues -- 1.13000 1.16254 1.17598 1.17950 1.22027 Alpha virt. eigenvalues -- 1.26070 1.31127 1.32732 1.35745 1.37578 Alpha virt. eigenvalues -- 1.42663 1.43765 1.45960 1.47382 1.48703 Alpha virt. eigenvalues -- 1.50328 1.51785 1.54684 1.56669 1.61681 Alpha virt. eigenvalues -- 1.64555 1.64799 1.71917 1.76425 1.77462 Alpha virt. eigenvalues -- 1.80948 1.83137 1.84232 1.88895 1.90181 Alpha virt. eigenvalues -- 1.90880 1.92428 1.93208 1.96632 1.98040 Alpha virt. eigenvalues -- 2.01132 2.04144 2.04934 2.06644 2.10672 Alpha virt. eigenvalues -- 2.12107 2.14330 2.14638 2.16488 2.17686 Alpha virt. eigenvalues -- 2.21010 2.24069 2.25786 2.27848 2.31155 Alpha virt. eigenvalues -- 2.31376 2.34537 2.36867 2.40029 2.45872 Alpha virt. eigenvalues -- 2.49405 2.52556 2.55408 2.59311 2.62611 Alpha virt. eigenvalues -- 2.64219 2.66370 2.72527 2.74543 2.75115 Alpha virt. eigenvalues -- 2.77963 2.79132 2.82605 2.85632 2.91116 Alpha virt. eigenvalues -- 2.97150 3.07546 3.41216 4.09091 4.10640 Alpha virt. eigenvalues -- 4.11926 4.15106 4.16476 4.22353 4.33157 Alpha virt. eigenvalues -- 4.37298 4.40999 4.42855 4.58477 4.71660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144865 0.342603 -0.040475 0.006442 0.000394 0.005603 2 C 0.342603 4.669647 0.555269 -0.020939 -0.034345 -0.016696 3 C -0.040475 0.555269 4.966275 0.520333 -0.036306 -0.045037 4 C 0.006442 -0.020939 0.520333 4.869212 0.552914 -0.026980 5 C 0.000394 -0.034345 -0.036306 0.552914 4.852808 0.549854 6 C 0.005603 -0.016696 -0.045037 -0.026980 0.549854 4.860552 7 C -0.061995 0.531462 -0.048245 -0.045604 -0.036253 0.527798 8 H -0.008741 -0.047206 0.005856 0.000451 0.004745 -0.043847 9 H -0.000169 0.003516 0.000866 0.004613 -0.042989 0.356639 10 H 0.000008 0.000729 0.004643 -0.043238 0.358459 -0.043043 11 H -0.000166 0.003848 -0.039464 0.356151 -0.043595 0.004635 12 H -0.011370 -0.042268 0.351603 -0.046788 0.004798 0.000382 13 C 0.379621 -0.040460 0.001254 -0.000251 0.000011 0.000104 14 C -0.027427 0.000620 0.000093 -0.000011 0.000000 -0.000010 15 H -0.012925 0.000099 0.000008 0.000001 -0.000000 0.000000 16 H 0.004571 -0.000147 -0.000005 -0.000000 0.000000 -0.000000 17 H -0.053954 -0.005896 -0.000044 0.000011 -0.000002 0.000017 18 C 0.325760 -0.041293 -0.000659 -0.000229 0.000016 0.000164 19 C -0.041969 0.004451 -0.000061 0.000001 -0.000000 0.000000 20 C -0.001369 -0.000062 0.000001 -0.000000 0.000000 -0.000000 21 H -0.000084 0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000169 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.002325 0.000046 -0.000014 -0.000000 0.000000 -0.000000 24 H -0.040454 0.000614 0.001752 -0.000068 -0.000011 -0.000107 25 H -0.032513 -0.006341 -0.000058 0.000011 -0.000002 -0.000038 26 H 0.357786 -0.040767 -0.008076 0.000338 -0.000005 -0.000166 7 8 9 10 11 12 1 C -0.061995 -0.008741 -0.000169 0.000008 -0.000166 -0.011370 2 C 0.531462 -0.047206 0.003516 0.000729 0.003848 -0.042268 3 C -0.048245 0.005856 0.000866 0.004643 -0.039464 0.351603 4 C -0.045604 0.000451 0.004613 -0.043238 0.356151 -0.046788 5 C -0.036253 0.004745 -0.042989 0.358459 -0.043595 0.004798 6 C 0.527798 -0.043847 0.356639 -0.043043 0.004635 0.000382 7 C 4.986441 0.353961 -0.040120 0.004742 0.000809 0.006447 8 H 0.353961 0.609702 -0.005636 -0.000186 0.000018 -0.000183 9 H -0.040120 -0.005636 0.600529 -0.005505 -0.000191 0.000018 10 H 0.004742 -0.000186 -0.005505 0.601209 -0.005609 -0.000182 11 H 0.000809 0.000018 -0.000191 -0.005609 0.600825 -0.005669 12 H 0.006447 -0.000183 0.000018 -0.000182 -0.005669 0.610729 13 C -0.005802 0.001263 0.000001 -0.000000 0.000002 0.000262 14 C 0.000031 0.000047 0.000000 -0.000000 0.000000 0.000048 15 H 0.000029 0.000001 -0.000000 0.000000 -0.000000 0.000011 16 H -0.000010 0.000002 0.000000 -0.000000 0.000000 0.000001 17 H 0.003855 0.001789 0.000001 -0.000000 -0.000000 0.000000 18 C -0.005471 0.000833 -0.000000 0.000000 0.000002 0.000217 19 C 0.000232 -0.000075 -0.000000 -0.000000 -0.000000 -0.000014 20 C -0.000017 -0.000005 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000001 0.000000 0.000000 -0.000000 0.000001 24 H -0.000195 0.000071 0.000001 -0.000000 0.000001 0.000064 25 H 0.004365 0.002901 0.000003 -0.000000 0.000000 0.000002 26 H 0.006037 0.000023 0.000003 -0.000000 -0.000012 0.008316 13 14 15 16 17 18 1 C 0.379621 -0.027427 -0.012925 0.004571 -0.053954 0.325760 2 C -0.040460 0.000620 0.000099 -0.000147 -0.005896 -0.041293 3 C 0.001254 0.000093 0.000008 -0.000005 -0.000044 -0.000659 4 C -0.000251 -0.000011 0.000001 -0.000000 0.000011 -0.000229 5 C 0.000011 0.000000 -0.000000 0.000000 -0.000002 0.000016 6 C 0.000104 -0.000010 0.000000 -0.000000 0.000017 0.000164 7 C -0.005802 0.000031 0.000029 -0.000010 0.003855 -0.005471 8 H 0.001263 0.000047 0.000001 0.000002 0.001789 0.000833 9 H 0.000001 0.000000 -0.000000 0.000000 0.000001 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000002 12 H 0.000262 0.000048 0.000011 0.000001 0.000000 0.000217 13 C 4.793735 0.678455 -0.035362 -0.022854 0.363054 -0.049803 14 C 0.678455 5.009903 0.368280 0.364449 -0.046503 -0.000347 15 H -0.035362 0.368280 0.576007 -0.043518 0.006062 0.000250 16 H -0.022854 0.364449 -0.043518 0.565981 -0.007977 -0.000170 17 H 0.363054 -0.046503 0.006062 -0.007977 0.610045 -0.002860 18 C -0.049803 -0.000347 0.000250 -0.000170 -0.002860 5.120035 19 C 0.002591 0.001391 -0.000023 -0.000016 -0.000371 0.382223 20 C 0.001430 -0.000176 0.000010 0.000014 0.000236 -0.029330 21 H -0.000027 0.000010 0.000000 -0.000000 0.000001 0.004782 22 H -0.000022 0.000008 -0.000000 0.000000 0.000022 -0.012654 23 H -0.000708 0.000348 0.000030 0.000001 0.000038 -0.058543 24 H 0.005760 -0.000111 -0.000010 0.000004 -0.000076 0.359278 25 H -0.007296 0.000125 0.000010 0.000007 0.003339 0.359946 26 H -0.047736 -0.006816 0.007273 0.000092 0.005774 -0.044508 19 20 21 22 23 24 1 C -0.041969 -0.001369 -0.000084 0.000169 -0.002325 -0.040454 2 C 0.004451 -0.000062 0.000002 -0.000002 0.000046 0.000614 3 C -0.000061 0.000001 -0.000000 -0.000000 -0.000014 0.001752 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000068 5 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 6 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000107 7 C 0.000232 -0.000017 0.000000 -0.000004 0.000009 -0.000195 8 H -0.000075 -0.000005 -0.000000 0.000000 0.000001 0.000071 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 H -0.000014 0.000000 -0.000000 0.000000 0.000001 0.000064 13 C 0.002591 0.001430 -0.000027 -0.000022 -0.000708 0.005760 14 C 0.001391 -0.000176 0.000010 0.000008 0.000348 -0.000111 15 H -0.000023 0.000010 0.000000 -0.000000 0.000030 -0.000010 16 H -0.000016 0.000014 -0.000000 0.000000 0.000001 0.000004 17 H -0.000371 0.000236 0.000001 0.000022 0.000038 -0.000076 18 C 0.382223 -0.029330 0.004782 -0.012654 -0.058543 0.359278 19 C 4.763816 0.681689 -0.023370 -0.035161 0.367116 -0.033707 20 C 0.681689 5.009594 0.364592 0.368321 -0.047223 0.000183 21 H -0.023370 0.364592 0.568140 -0.043868 -0.008154 -0.000204 22 H -0.035161 0.368321 -0.043868 0.576774 0.006158 0.000164 23 H 0.367116 -0.047223 -0.008154 0.006158 0.612331 -0.001409 24 H -0.033707 0.000183 -0.000204 0.000164 -0.001409 0.593219 25 H -0.036953 -0.006628 0.000056 0.007220 0.005408 -0.033676 26 H -0.004399 0.000114 0.000005 0.000019 0.004774 -0.003410 25 26 1 C -0.032513 0.357786 2 C -0.006341 -0.040767 3 C -0.000058 -0.008076 4 C 0.000011 0.000338 5 C -0.000002 -0.000005 6 C -0.000038 -0.000166 7 C 0.004365 0.006037 8 H 0.002901 0.000023 9 H 0.000003 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 -0.000012 12 H 0.000002 0.008316 13 C -0.007296 -0.047736 14 C 0.000125 -0.006816 15 H 0.000010 0.007273 16 H 0.000007 0.000092 17 H 0.003339 0.005774 18 C 0.359946 -0.044508 19 C -0.036953 -0.004399 20 C -0.006628 0.000114 21 H 0.000056 0.000005 22 H 0.007220 0.000019 23 H 0.005408 0.004774 24 H -0.033676 -0.003410 25 H 0.595593 0.005689 26 H 0.005689 0.630175 Mulliken charges: 1 1 C -0.231886 2 C 0.183515 3 C -0.189507 4 C -0.126372 5 C -0.130492 6 C -0.129825 7 C -0.182501 8 H 0.124216 9 H 0.128421 10 H 0.127974 11 H 0.128415 12 H 0.123574 13 C -0.017221 14 C -0.342407 15 H 0.133767 16 H 0.139577 17 H 0.123439 18 C -0.307639 19 C -0.027391 20 C -0.341375 21 H 0.138119 22 H 0.132853 23 H 0.122114 24 H 0.152327 25 H 0.138829 26 H 0.129475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102411 2 C 0.183515 3 C -0.065933 4 C 0.002044 5 C -0.002519 6 C -0.001404 7 C -0.058285 13 C 0.106218 14 C -0.069062 18 C -0.016483 19 C 0.094723 20 C -0.070403 Electronic spatial extent (au): = 2579.2101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2026 Y= -0.1251 Z= -0.1176 Tot= 0.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6596 YY= -74.1499 ZZ= -67.5147 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7817 YY= -3.7085 ZZ= 2.9267 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4340 YYY= 6.7520 ZZZ= 0.9845 XYY= -4.6507 XXY= -3.1945 XXZ= -2.4670 XZZ= 0.6585 YZZ= 1.1728 YYZ= 3.0410 XYZ= -3.0979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2422.2961 YYYY= -614.9508 ZZZZ= -364.9662 XXXY= -8.3692 XXXZ= 0.7462 YYYX= -25.8444 YYYZ= -3.8970 ZZZX= -2.9412 ZZZY= -11.9257 XXYY= -553.2068 XXZZ= -471.6676 YYZZ= -155.9768 XXYZ= -30.1781 YYXZ= -9.1336 ZZXY= -5.8525 N-N= 6.310228820182D+02 E-N=-2.339043256802D+03 KE= 4.610132963732D+02 B after Tr= -0.000809 -0.010029 -0.016599 Rot= 0.999998 0.001835 -0.001016 -0.000402 Ang= 0.24 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,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,13,B16,1,A15,2,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 C,19,B19,18,A18,1,D17,0 H,20,B20,19,A19,18,D18,0 H,20,B21,19,A20,18,D19,0 H,19,B22,18,A21,1,D20,0 H,18,B23,1,A22,2,D21,0 H,18,B24,1,A23,2,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.52681299 B2=1.40038691 B3=1.39605811 B4=1.39502592 B5=1.39637062 B6=1.39483021 B7=1.08739978 B8=1.08706889 B9=1.08671432 B10=1.08704925 B11=1.08790774 B12=1.51271335 B13=1.33256172 B14=1.08832894 B15=1.08670312 B16=1.09103729 B17=1.55752108 B18=1.50407745 B19=1.33306872 B20=1.086762 B21=1.08841583 B22=1.09173468 B23=1.09978609 B24=1.09735979 B25=1.09838408 A1=120.36224449 A2=121.10162884 A3=120.11716305 A4=119.42310564 A5=120.24332346 A6=119.17369074 A7=120.06937965 A8=120.26240905 A9=120.15387602 A10=119.59485701 A11=111.37519961 A12=125.04751601 A13=121.7745826 A14=121.75538837 A15=115.773095 A16=111.03066343 A17=113.55470724 A18=125.29611967 A19=121.83145832 A20=121.70318265 A21=115.71986271 A22=107.40585819 A23=109.7916073 A24=107.5000749 D1=-179.73530322 D2=-0.12409106 D3=0.01807382 D4=0.05461538 D5=-179.97137354 D6=-179.93131236 D7=-179.9782647 D8=179.94723739 D9=179.804387 D10=-117.27990544 D11=115.08787896 D12=0.29596883 D13=-179.74761133 D14=-64.66964955 D15=117.59869193 D16=-172.71948379 D17=-124.94685861 D18=-179.23466639 D19=0.6520735 D20=55.47226522 D21=-51.34809952 D22=64.03370145 D23=0.4000873 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C12H14\AVANAARTSEN\06-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H14\\0,1\C,-0. 0065185643,0.0914857896,0.0121999329\C,-0.0125683314,0.0280743708,1.53 7683558\C,1.192929956,-0.0056467242,2.2495264329\C,1.2054013255,-0.069 2044603,3.6440812469\C,0.0050098741,-0.0976684244,4.3542555105\C,-1.20 49120268,-0.062429772,3.6580528593\C,-1.2121092693,-0.0004700733,2.264 6180731\H,-2.164282723,0.0266954442,1.7401506947\H,-2.1464963208,-0.08 29857633,4.2009296845\H,0.0109780119,-0.1462982294,5.439864806\H,2.154 1506128,-0.0952480681,4.1740553813\H,2.1340710355,0.0193716337,1.70439 26836\C,-0.6456903159,1.3675912201,-0.4891144072\C,-0.0108977888,2.330 3418572,-1.156849676\H,1.0477046379,2.2577496512,-1.3988231467\H,-0.52 31981728,3.2292448124,-1.4891830429\H,-1.7080943819,1.4839790529,-0.26 97657363\C,-0.6821930826,-1.170124415,-0.6023531932\C,-0.5544607193,-1 .2516441397,-2.0987782504\C,-1.5703057255,-1.3768710168,-2.9528563301\ H,-1.4120796229,-1.4429042252,-4.0260085889\H,-2.6028032008,-1.4202000 716,-2.6112124061\H,0.4637264569,-1.2090216435,-2.4903938764\H,-0.2120 262333,-2.0518528561,-0.1429758577\H,-1.7419054853,-1.1993772694,-0.31 88882142\H,1.0422723921,0.0941473881,-0.3141097928\\Version=ES64L-G16R evB.01\State=1-A\HF=-465.6586502\RMSD=8.058e-09\RMSF=5.743e-06\Dipole= 0.0341067,-0.0589605,0.0792167\Quadrupole=3.2375311,-4.1206887,0.88315 76,-0.3672053,-0.7200257,-0.7574427\PG=C01 [X(C12H14)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 42 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 42 minutes 50.7 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:58:30 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.chk" ------ C12H14 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0065185643,0.0914857896,0.0121999329 C,0,-0.0125683314,0.0280743708,1.537683558 C,0,1.192929956,-0.0056467242,2.2495264329 C,0,1.2054013255,-0.0692044603,3.6440812469 C,0,0.0050098741,-0.0976684244,4.3542555105 C,0,-1.2049120268,-0.062429772,3.6580528593 C,0,-1.2121092693,-0.0004700733,2.2646180731 H,0,-2.164282723,0.0266954442,1.7401506947 H,0,-2.1464963208,-0.0829857633,4.2009296845 H,0,0.0109780119,-0.1462982294,5.439864806 H,0,2.1541506128,-0.0952480681,4.1740553813 H,0,2.1340710355,0.0193716337,1.7043926836 C,0,-0.6456903159,1.3675912201,-0.4891144072 C,0,-0.0108977888,2.3303418572,-1.156849676 H,0,1.0477046379,2.2577496512,-1.3988231467 H,0,-0.5231981728,3.2292448124,-1.4891830429 H,0,-1.7080943819,1.4839790529,-0.2697657363 C,0,-0.6821930826,-1.170124415,-0.6023531932 C,0,-0.5544607193,-1.2516441397,-2.0987782504 C,0,-1.5703057255,-1.3768710168,-2.9528563301 H,0,-1.4120796229,-1.4429042252,-4.0260085889 H,0,-2.6028032008,-1.4202000716,-2.6112124061 H,0,0.4637264569,-1.2090216435,-2.4903938764 H,0,-0.2120262333,-2.0518528561,-0.1429758577 H,0,-1.7419054853,-1.1993772694,-0.3188882142 H,0,1.0422723921,0.0941473881,-0.3141097928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5268 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5127 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5575 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4004 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4029 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.395 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.087 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3948 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3326 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.091 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0867 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.5041 calculate D2E/DX2 analytically ! ! R21 R(18,24) 1.0998 calculate D2E/DX2 analytically ! ! R22 R(18,25) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.3331 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.0917 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.3752 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.0307 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 107.5001 calculate D2E/DX2 analytically ! ! A4 A(13,1,18) 111.6696 calculate D2E/DX2 analytically ! ! A5 A(13,1,26) 107.6354 calculate D2E/DX2 analytically ! ! A6 A(18,1,26) 107.3957 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3622 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4628 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1748 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1016 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3035 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5949 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1172 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7289 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1539 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4231 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.3145 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2624 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2433 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0694 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6873 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9398 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8865 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.1737 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 125.0475 calculate D2E/DX2 analytically ! ! A26 A(1,13,17) 115.7731 calculate D2E/DX2 analytically ! ! A27 A(14,13,17) 119.179 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 121.7746 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 121.7554 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 116.47 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 113.5547 calculate D2E/DX2 analytically ! ! A32 A(1,18,24) 107.4059 calculate D2E/DX2 analytically ! ! A33 A(1,18,25) 109.7916 calculate D2E/DX2 analytically ! ! A34 A(19,18,24) 109.622 calculate D2E/DX2 analytically ! ! A35 A(19,18,25) 109.7287 calculate D2E/DX2 analytically ! ! A36 A(24,18,25) 106.4735 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 125.2961 calculate D2E/DX2 analytically ! ! A38 A(18,19,23) 115.7199 calculate D2E/DX2 analytically ! ! A39 A(20,19,23) 118.9827 calculate D2E/DX2 analytically ! ! A40 A(19,20,21) 121.8315 calculate D2E/DX2 analytically ! ! A41 A(19,20,22) 121.7032 calculate D2E/DX2 analytically ! ! A42 A(21,20,22) 116.4653 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -117.2799 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 62.8358 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 117.5987 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) -62.2856 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) 0.4001 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,7) -179.4842 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 115.0879 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) -64.6696 calculate D2E/DX2 analytically ! ! D9 D(18,1,13,14) -120.1482 calculate D2E/DX2 analytically ! ! D10 D(18,1,13,17) 60.0943 calculate D2E/DX2 analytically ! ! D11 D(26,1,13,14) -2.5103 calculate D2E/DX2 analytically ! ! D12 D(26,1,13,17) 177.7322 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,19) -172.7195 calculate D2E/DX2 analytically ! ! D14 D(2,1,18,24) -51.3481 calculate D2E/DX2 analytically ! ! D15 D(2,1,18,25) 64.0337 calculate D2E/DX2 analytically ! ! D16 D(13,1,18,19) 62.3247 calculate D2E/DX2 analytically ! ! D17 D(13,1,18,24) -176.3039 calculate D2E/DX2 analytically ! ! D18 D(13,1,18,25) -60.9221 calculate D2E/DX2 analytically ! ! D19 D(26,1,18,19) -55.4572 calculate D2E/DX2 analytically ! ! D20 D(26,1,18,24) 65.9142 calculate D2E/DX2 analytically ! ! D21 D(26,1,18,25) -178.704 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -179.7353 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 0.336 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 0.1527 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) -179.7759 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 179.8077 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -0.2447 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -0.0791 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 179.8685 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.1241 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 179.9464 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 179.8044 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.1251 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0181 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) -179.949 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) 179.9472 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) -0.0199 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 0.0546 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) -179.9313 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) -179.9783 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) 0.0358 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) -0.0234 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) -179.9714 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) 179.9626 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) 0.0146 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,15) 0.296 calculate D2E/DX2 analytically ! ! D47 D(1,13,14,16) -179.7476 calculate D2E/DX2 analytically ! ! D48 D(17,13,14,15) -179.9541 calculate D2E/DX2 analytically ! ! D49 D(17,13,14,16) 0.0023 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -124.9469 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,23) 55.4723 calculate D2E/DX2 analytically ! ! D52 D(24,18,19,20) 114.9294 calculate D2E/DX2 analytically ! ! D53 D(24,18,19,23) -64.6515 calculate D2E/DX2 analytically ! ! D54 D(25,18,19,20) -1.6656 calculate D2E/DX2 analytically ! ! D55 D(25,18,19,23) 178.7535 calculate D2E/DX2 analytically ! ! D56 D(18,19,20,21) -179.2347 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,22) 0.6521 calculate D2E/DX2 analytically ! ! D58 D(23,19,20,21) 0.3337 calculate D2E/DX2 analytically ! ! D59 D(23,19,20,22) -179.7796 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 -0.006519 0.091486 0.012200 2 6 0 -0.012568 0.028074 1.537684 3 6 0 1.192930 -0.005647 2.249526 4 6 0 1.205401 -0.069204 3.644081 5 6 0 0.005010 -0.097668 4.354256 6 6 0 -1.204912 -0.062430 3.658053 7 6 0 -1.212109 -0.000470 2.264618 8 1 0 -2.164283 0.026695 1.740151 9 1 0 -2.146496 -0.082986 4.200930 10 1 0 0.010978 -0.146298 5.439865 11 1 0 2.154151 -0.095248 4.174055 12 1 0 2.134071 0.019372 1.704393 13 6 0 -0.645690 1.367591 -0.489114 14 6 0 -0.010898 2.330342 -1.156850 15 1 0 1.047705 2.257750 -1.398823 16 1 0 -0.523198 3.229245 -1.489183 17 1 0 -1.708094 1.483979 -0.269766 18 6 0 -0.682193 -1.170124 -0.602353 19 6 0 -0.554461 -1.251644 -2.098778 20 6 0 -1.570306 -1.376871 -2.952856 21 1 0 -1.412080 -1.442904 -4.026009 22 1 0 -2.602803 -1.420200 -2.611212 23 1 0 0.463726 -1.209022 -2.490394 24 1 0 -0.212026 -2.051853 -0.142976 25 1 0 -1.741905 -1.199377 -0.318888 26 1 0 1.042272 0.094147 -0.314110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526813 0.000000 3 C 2.540421 1.400387 0.000000 4 C 3.832119 2.435123 1.396058 0.000000 5 C 4.346189 2.819432 2.418575 1.395026 0.000000 6 C 3.840844 2.434305 2.781513 2.410363 1.396371 7 C 2.556422 1.402907 2.405092 2.784241 2.420209 8 H 2.765133 2.161219 3.395790 3.871553 3.399241 9 H 4.706953 3.414508 3.868556 3.397865 2.157013 10 H 5.432899 3.906146 3.405151 2.158108 1.086714 11 H 4.693016 3.414723 2.153087 1.087049 2.156684 12 H 2.729623 2.153121 1.087908 2.152363 3.401231 13 C 1.512713 2.510589 3.573018 4.751234 5.101826 14 C 2.525702 3.544143 4.302260 5.503285 6.022273 15 H 2.791966 3.836496 4.295871 5.556120 6.303421 16 H 3.516623 4.435105 5.233313 6.341784 6.744859 17 H 2.216732 2.874255 4.120893 5.120453 5.178601 18 C 1.557521 2.542407 3.606288 4.775693 5.117654 19 C 2.561341 3.892966 4.849086 6.121741 6.579233 20 C 3.659653 4.956346 6.048183 7.275584 7.583658 21 H 4.542806 5.922591 6.945079 8.220008 8.605035 22 H 3.988506 5.100995 6.327348 7.446899 7.554305 23 H 2.859270 4.240598 4.944360 6.283395 6.949443 24 H 2.158753 2.681510 3.447452 4.503532 4.908262 25 H 2.188039 2.818529 4.078603 5.066462 5.109183 26 H 1.098384 2.132180 2.569998 3.964918 4.786057 6 7 8 9 10 6 C 0.000000 7 C 1.394830 0.000000 8 H 2.146319 1.087400 0.000000 9 H 1.087069 2.151555 2.463286 0.000000 10 H 2.158767 3.405789 4.295296 2.488707 0.000000 11 H 3.398623 3.871258 4.958591 4.300748 2.489592 12 H 3.869404 3.392811 4.298509 4.956453 4.299851 13 C 4.422294 3.126574 3.012266 5.133528 6.154337 14 C 5.507659 4.310688 4.282110 6.252258 7.046337 15 H 6.002459 4.860773 5.014741 6.858513 7.322698 16 H 6.147674 4.999668 4.835088 6.781102 7.726017 17 H 4.251157 2.978706 2.524192 4.757593 6.181658 18 C 4.432977 3.141405 3.019320 5.137858 6.167423 19 C 5.914256 4.586629 4.354659 6.602019 7.640200 20 C 6.750214 5.407848 4.934280 7.292653 8.628588 21 H 7.809829 6.456980 5.997843 8.370858 9.659660 22 H 6.565160 5.265300 4.606535 6.957129 8.560054 23 H 6.473208 5.184512 5.131368 7.270147 8.013948 24 H 4.403572 3.317355 3.417285 5.146662 5.903302 25 H 4.170980 2.896993 2.433372 4.673198 6.111040 26 H 4.566446 3.426518 3.808744 5.530389 5.850607 11 12 13 14 15 11 H 0.000000 12 H 2.472403 0.000000 13 C 5.632420 3.788963 0.000000 14 C 6.244155 4.257720 1.332562 0.000000 15 H 6.149618 3.977496 2.118381 1.088329 0.000000 16 H 7.091736 5.250075 2.116813 1.086703 1.849244 17 H 6.095772 4.561207 1.091037 2.093735 3.076999 18 C 5.658117 3.829794 2.540503 3.607127 3.921381 19 C 6.929810 4.827815 3.075668 3.743436 3.920805 20 C 8.142911 6.112436 3.802238 4.404636 4.741251 21 H 9.042965 6.895719 4.582124 4.942951 5.162120 22 H 8.391899 6.567708 4.013150 4.785364 5.321974 23 H 6.965121 4.679234 3.445992 3.811916 3.681176 24 H 5.297533 3.634132 3.464170 4.502446 4.662269 25 H 6.048545 4.538966 2.796425 4.019637 4.571642 26 H 4.627718 2.296077 2.121675 2.611502 2.420291 16 17 18 19 20 16 H 0.000000 17 H 2.436578 0.000000 18 C 4.490679 2.864848 0.000000 19 C 4.522273 3.487089 1.504077 0.000000 20 C 4.945207 3.924592 2.521181 1.333069 0.000000 21 H 5.390229 4.771125 3.511205 2.118091 1.086762 22 H 5.215462 3.836292 2.790483 2.118185 1.088416 23 H 4.655604 4.110991 2.208923 1.091735 2.092685 24 H 5.458855 3.841406 1.099786 2.140738 3.193110 25 H 4.739993 2.684019 1.097360 2.140272 2.645513 26 H 3.695989 3.081901 2.157603 2.746953 3.994051 21 22 23 24 25 21 H 0.000000 22 H 1.849321 0.000000 23 H 2.435459 3.076166 0.000000 24 H 4.109609 3.493851 2.584062 0.000000 25 H 3.729723 2.458589 3.095213 1.760168 0.000000 26 H 4.707926 4.566892 2.601764 2.491560 3.069996 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] Deg. of freedom 72 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 -0.692331 0.329763 -0.315780 2 6 0 0.802617 0.067674 -0.149660 3 6 0 1.703577 0.447742 -1.152108 4 6 0 3.072878 0.210667 -1.018736 5 6 0 3.567077 -0.411975 0.127642 6 6 0 2.680854 -0.794610 1.136626 7 6 0 1.313436 -0.556910 0.997992 8 1 0 0.639003 -0.861652 1.794678 9 1 0 3.054674 -1.279535 2.034861 10 1 0 4.632453 -0.597335 0.235173 11 1 0 3.752225 0.514252 -1.811200 12 1 0 1.327761 0.936790 -2.048288 13 6 0 -1.207799 1.274965 0.746853 14 6 0 -1.693161 2.494353 0.516123 15 1 0 -1.757566 2.904651 -0.489843 16 1 0 -2.046268 3.131409 1.322596 17 1 0 -1.163359 0.905420 1.772438 18 6 0 -1.494867 -1.004919 -0.336605 19 6 0 -2.950414 -0.825916 -0.670654 20 6 0 -3.969909 -1.250446 0.075989 21 1 0 -5.003024 -1.100974 -0.226308 22 1 0 -3.810831 -1.767180 1.020621 23 1 0 -3.161094 -0.309174 -1.608991 24 1 0 -1.022774 -1.661065 -1.082346 25 1 0 -1.396650 -1.512680 0.631243 26 1 0 -0.836300 0.814753 -1.290719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7696963 0.5032642 0.4647403 Standard basis: 6-31G(d) (6D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0228820182 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 208 RedAO= T EigKep= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Initial guess from the checkpoint file: "/scratch/webmo-5066/610421/Gau-7149.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) = -465.658650156 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 208 NBasis= 208 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 208 NOA= 43 NOB= 43 NVA= 165 NVB= 165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.76D-15 1.23D-09 XBig12= 1.52D+02 6.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.76D-15 1.23D-09 XBig12= 2.13D+01 1.20D+00. 78 vectors produced by pass 2 Test12= 8.76D-15 1.23D-09 XBig12= 1.66D-01 4.70D-02. 78 vectors produced by pass 3 Test12= 8.76D-15 1.23D-09 XBig12= 3.91D-04 1.81D-03. 78 vectors produced by pass 4 Test12= 8.76D-15 1.23D-09 XBig12= 3.16D-07 4.71D-05. 48 vectors produced by pass 5 Test12= 8.76D-15 1.23D-09 XBig12= 2.76D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 8.76D-15 1.23D-09 XBig12= 1.95D-13 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 81 vectors. Isotropic polarizability for W= 0.000000 120.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19897 -10.19423 -10.18847 -10.18787 -10.18744 Alpha occ. eigenvalues -- -10.18640 -10.18615 -10.18612 -10.18604 -10.18555 Alpha occ. eigenvalues -- -10.17543 -10.17496 -0.85556 -0.81467 -0.76922 Alpha occ. eigenvalues -- -0.74341 -0.74049 -0.70209 -0.63716 -0.60417 Alpha occ. eigenvalues -- -0.58413 -0.55395 -0.54848 -0.50986 -0.46804 Alpha occ. eigenvalues -- -0.46212 -0.45214 -0.44005 -0.42613 -0.41948 Alpha occ. eigenvalues -- -0.41376 -0.40185 -0.37810 -0.37195 -0.35231 Alpha occ. eigenvalues -- -0.34827 -0.34266 -0.32986 -0.32193 -0.25619 Alpha occ. eigenvalues -- -0.25108 -0.24670 -0.23612 Alpha virt. eigenvalues -- -0.00164 0.00130 0.02425 0.03243 0.09169 Alpha virt. eigenvalues -- 0.09748 0.11791 0.12956 0.13870 0.14712 Alpha virt. eigenvalues -- 0.15194 0.16357 0.16612 0.17464 0.17919 Alpha virt. eigenvalues -- 0.18940 0.19554 0.20331 0.23229 0.24076 Alpha virt. eigenvalues -- 0.25903 0.29986 0.30755 0.31127 0.33448 Alpha virt. eigenvalues -- 0.33820 0.35076 0.37434 0.38910 0.46226 Alpha virt. eigenvalues -- 0.48966 0.50984 0.51292 0.51839 0.53929 Alpha virt. eigenvalues -- 0.54623 0.55563 0.55974 0.57459 0.58079 Alpha virt. eigenvalues -- 0.59856 0.60309 0.61285 0.61637 0.61879 Alpha virt. eigenvalues -- 0.62585 0.63609 0.65054 0.65335 0.67050 Alpha virt. eigenvalues -- 0.67728 0.68789 0.71203 0.71605 0.74733 Alpha virt. eigenvalues -- 0.77523 0.79820 0.81710 0.83251 0.83627 Alpha virt. eigenvalues -- 0.84138 0.84810 0.85556 0.86233 0.87096 Alpha virt. eigenvalues -- 0.87879 0.88829 0.91233 0.92205 0.93301 Alpha virt. eigenvalues -- 0.93691 0.94894 0.95454 0.98036 0.99468 Alpha virt. eigenvalues -- 1.01289 1.01903 1.06106 1.10212 1.10946 Alpha virt. eigenvalues -- 1.13000 1.16254 1.17598 1.17950 1.22027 Alpha virt. eigenvalues -- 1.26070 1.31127 1.32732 1.35745 1.37578 Alpha virt. eigenvalues -- 1.42663 1.43765 1.45960 1.47382 1.48703 Alpha virt. eigenvalues -- 1.50328 1.51785 1.54684 1.56669 1.61681 Alpha virt. eigenvalues -- 1.64555 1.64799 1.71917 1.76425 1.77462 Alpha virt. eigenvalues -- 1.80948 1.83137 1.84232 1.88895 1.90181 Alpha virt. eigenvalues -- 1.90880 1.92428 1.93208 1.96632 1.98040 Alpha virt. eigenvalues -- 2.01132 2.04144 2.04934 2.06644 2.10672 Alpha virt. eigenvalues -- 2.12107 2.14330 2.14638 2.16488 2.17686 Alpha virt. eigenvalues -- 2.21010 2.24069 2.25786 2.27848 2.31155 Alpha virt. eigenvalues -- 2.31376 2.34537 2.36867 2.40029 2.45872 Alpha virt. eigenvalues -- 2.49405 2.52556 2.55408 2.59311 2.62611 Alpha virt. eigenvalues -- 2.64219 2.66370 2.72527 2.74543 2.75115 Alpha virt. eigenvalues -- 2.77963 2.79132 2.82605 2.85632 2.91116 Alpha virt. eigenvalues -- 2.97150 3.07546 3.41216 4.09091 4.10640 Alpha virt. eigenvalues -- 4.11926 4.15106 4.16476 4.22353 4.33157 Alpha virt. eigenvalues -- 4.37298 4.40999 4.42855 4.58477 4.71660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144865 0.342603 -0.040475 0.006442 0.000394 0.005603 2 C 0.342603 4.669647 0.555269 -0.020939 -0.034345 -0.016696 3 C -0.040475 0.555269 4.966275 0.520333 -0.036306 -0.045037 4 C 0.006442 -0.020939 0.520333 4.869211 0.552914 -0.026980 5 C 0.000394 -0.034345 -0.036306 0.552914 4.852808 0.549854 6 C 0.005603 -0.016696 -0.045037 -0.026980 0.549854 4.860553 7 C -0.061995 0.531462 -0.048245 -0.045604 -0.036253 0.527798 8 H -0.008741 -0.047206 0.005856 0.000451 0.004745 -0.043847 9 H -0.000169 0.003516 0.000866 0.004613 -0.042989 0.356639 10 H 0.000008 0.000729 0.004643 -0.043238 0.358459 -0.043043 11 H -0.000166 0.003848 -0.039464 0.356151 -0.043595 0.004635 12 H -0.011370 -0.042268 0.351603 -0.046788 0.004798 0.000382 13 C 0.379621 -0.040460 0.001254 -0.000251 0.000011 0.000104 14 C -0.027427 0.000620 0.000093 -0.000011 0.000000 -0.000010 15 H -0.012925 0.000099 0.000008 0.000001 -0.000000 0.000000 16 H 0.004571 -0.000147 -0.000005 -0.000000 0.000000 -0.000000 17 H -0.053954 -0.005896 -0.000044 0.000011 -0.000002 0.000017 18 C 0.325760 -0.041293 -0.000659 -0.000229 0.000016 0.000164 19 C -0.041969 0.004451 -0.000061 0.000001 -0.000000 0.000000 20 C -0.001369 -0.000062 0.000001 -0.000000 0.000000 -0.000000 21 H -0.000084 0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000169 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.002325 0.000046 -0.000014 -0.000000 0.000000 -0.000000 24 H -0.040454 0.000614 0.001752 -0.000068 -0.000011 -0.000107 25 H -0.032513 -0.006341 -0.000058 0.000011 -0.000002 -0.000038 26 H 0.357786 -0.040767 -0.008076 0.000338 -0.000005 -0.000166 7 8 9 10 11 12 1 C -0.061995 -0.008741 -0.000169 0.000008 -0.000166 -0.011370 2 C 0.531462 -0.047206 0.003516 0.000729 0.003848 -0.042268 3 C -0.048245 0.005856 0.000866 0.004643 -0.039464 0.351603 4 C -0.045604 0.000451 0.004613 -0.043238 0.356151 -0.046788 5 C -0.036253 0.004745 -0.042989 0.358459 -0.043595 0.004798 6 C 0.527798 -0.043847 0.356639 -0.043043 0.004635 0.000382 7 C 4.986441 0.353961 -0.040120 0.004742 0.000809 0.006447 8 H 0.353961 0.609702 -0.005636 -0.000186 0.000018 -0.000183 9 H -0.040120 -0.005636 0.600529 -0.005505 -0.000191 0.000018 10 H 0.004742 -0.000186 -0.005505 0.601209 -0.005609 -0.000182 11 H 0.000809 0.000018 -0.000191 -0.005609 0.600825 -0.005669 12 H 0.006447 -0.000183 0.000018 -0.000182 -0.005669 0.610729 13 C -0.005802 0.001263 0.000001 -0.000000 0.000002 0.000262 14 C 0.000031 0.000047 0.000000 -0.000000 0.000000 0.000048 15 H 0.000029 0.000001 -0.000000 0.000000 -0.000000 0.000011 16 H -0.000010 0.000002 0.000000 -0.000000 0.000000 0.000001 17 H 0.003855 0.001789 0.000001 -0.000000 -0.000000 0.000000 18 C -0.005471 0.000833 -0.000000 0.000000 0.000002 0.000217 19 C 0.000232 -0.000075 -0.000000 -0.000000 -0.000000 -0.000014 20 C -0.000017 -0.000005 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000001 0.000000 0.000000 -0.000000 0.000001 24 H -0.000195 0.000071 0.000001 -0.000000 0.000001 0.000064 25 H 0.004365 0.002901 0.000003 -0.000000 0.000000 0.000002 26 H 0.006037 0.000023 0.000003 -0.000000 -0.000012 0.008316 13 14 15 16 17 18 1 C 0.379621 -0.027427 -0.012925 0.004571 -0.053954 0.325760 2 C -0.040460 0.000620 0.000099 -0.000147 -0.005896 -0.041293 3 C 0.001254 0.000093 0.000008 -0.000005 -0.000044 -0.000659 4 C -0.000251 -0.000011 0.000001 -0.000000 0.000011 -0.000229 5 C 0.000011 0.000000 -0.000000 0.000000 -0.000002 0.000016 6 C 0.000104 -0.000010 0.000000 -0.000000 0.000017 0.000164 7 C -0.005802 0.000031 0.000029 -0.000010 0.003855 -0.005471 8 H 0.001263 0.000047 0.000001 0.000002 0.001789 0.000833 9 H 0.000001 0.000000 -0.000000 0.000000 0.000001 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000002 12 H 0.000262 0.000048 0.000011 0.000001 0.000000 0.000217 13 C 4.793735 0.678455 -0.035362 -0.022854 0.363054 -0.049803 14 C 0.678455 5.009902 0.368280 0.364449 -0.046503 -0.000347 15 H -0.035362 0.368280 0.576007 -0.043518 0.006062 0.000250 16 H -0.022854 0.364449 -0.043518 0.565981 -0.007977 -0.000170 17 H 0.363054 -0.046503 0.006062 -0.007977 0.610044 -0.002860 18 C -0.049803 -0.000347 0.000250 -0.000170 -0.002860 5.120035 19 C 0.002591 0.001391 -0.000023 -0.000016 -0.000371 0.382223 20 C 0.001430 -0.000176 0.000010 0.000014 0.000236 -0.029330 21 H -0.000027 0.000010 0.000000 -0.000000 0.000001 0.004782 22 H -0.000022 0.000008 -0.000000 0.000000 0.000022 -0.012654 23 H -0.000708 0.000348 0.000030 0.000001 0.000038 -0.058543 24 H 0.005760 -0.000111 -0.000010 0.000004 -0.000076 0.359278 25 H -0.007296 0.000125 0.000010 0.000007 0.003339 0.359946 26 H -0.047736 -0.006816 0.007273 0.000092 0.005774 -0.044508 19 20 21 22 23 24 1 C -0.041969 -0.001369 -0.000084 0.000169 -0.002325 -0.040454 2 C 0.004451 -0.000062 0.000002 -0.000002 0.000046 0.000614 3 C -0.000061 0.000001 -0.000000 -0.000000 -0.000014 0.001752 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000068 5 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 6 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000107 7 C 0.000232 -0.000017 0.000000 -0.000004 0.000009 -0.000195 8 H -0.000075 -0.000005 -0.000000 0.000000 0.000001 0.000071 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 H -0.000014 0.000000 -0.000000 0.000000 0.000001 0.000064 13 C 0.002591 0.001430 -0.000027 -0.000022 -0.000708 0.005760 14 C 0.001391 -0.000176 0.000010 0.000008 0.000348 -0.000111 15 H -0.000023 0.000010 0.000000 -0.000000 0.000030 -0.000010 16 H -0.000016 0.000014 -0.000000 0.000000 0.000001 0.000004 17 H -0.000371 0.000236 0.000001 0.000022 0.000038 -0.000076 18 C 0.382223 -0.029330 0.004782 -0.012654 -0.058543 0.359278 19 C 4.763817 0.681689 -0.023370 -0.035161 0.367116 -0.033707 20 C 0.681689 5.009594 0.364592 0.368321 -0.047223 0.000183 21 H -0.023370 0.364592 0.568140 -0.043868 -0.008154 -0.000204 22 H -0.035161 0.368321 -0.043868 0.576775 0.006158 0.000164 23 H 0.367116 -0.047223 -0.008154 0.006158 0.612331 -0.001409 24 H -0.033707 0.000183 -0.000204 0.000164 -0.001409 0.593219 25 H -0.036953 -0.006628 0.000056 0.007220 0.005408 -0.033676 26 H -0.004399 0.000114 0.000005 0.000019 0.004774 -0.003410 25 26 1 C -0.032513 0.357786 2 C -0.006341 -0.040767 3 C -0.000058 -0.008076 4 C 0.000011 0.000338 5 C -0.000002 -0.000005 6 C -0.000038 -0.000166 7 C 0.004365 0.006037 8 H 0.002901 0.000023 9 H 0.000003 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 -0.000012 12 H 0.000002 0.008316 13 C -0.007296 -0.047736 14 C 0.000125 -0.006816 15 H 0.000010 0.007273 16 H 0.000007 0.000092 17 H 0.003339 0.005774 18 C 0.359946 -0.044508 19 C -0.036953 -0.004399 20 C -0.006628 0.000114 21 H 0.000056 0.000005 22 H 0.007220 0.000019 23 H 0.005408 0.004774 24 H -0.033676 -0.003410 25 H 0.595593 0.005689 26 H 0.005689 0.630175 Mulliken charges: 1 1 C -0.231886 2 C 0.183515 3 C -0.189507 4 C -0.126371 5 C -0.130492 6 C -0.129826 7 C -0.182501 8 H 0.124216 9 H 0.128421 10 H 0.127974 11 H 0.128415 12 H 0.123574 13 C -0.017221 14 C -0.342406 15 H 0.133768 16 H 0.139577 17 H 0.123439 18 C -0.307639 19 C -0.027392 20 C -0.341374 21 H 0.138119 22 H 0.132853 23 H 0.122114 24 H 0.152327 25 H 0.138829 26 H 0.129475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102411 2 C 0.183515 3 C -0.065933 4 C 0.002044 5 C -0.002519 6 C -0.001405 7 C -0.058284 13 C 0.106217 14 C -0.069062 18 C -0.016483 19 C 0.094722 20 C -0.070402 APT charges: 1 1 C 0.141174 2 C 0.064349 3 C -0.070402 4 C 0.011921 5 C -0.045614 6 C 0.019951 7 C -0.082399 8 H 0.022464 9 H 0.006533 10 H 0.010731 11 H 0.005892 12 H 0.015223 13 C 0.021921 14 C -0.093636 15 H 0.017753 16 H 0.022508 17 H 0.002283 18 C 0.077408 19 C 0.069987 20 C -0.106924 21 H 0.012154 22 H 0.019675 23 H -0.011840 24 H -0.049738 25 H -0.028019 26 H -0.053355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087819 2 C 0.064349 3 C -0.055178 4 C 0.017813 5 C -0.034883 6 C 0.026484 7 C -0.059935 13 C 0.024204 14 C -0.053375 18 C -0.000349 19 C 0.058148 20 C -0.075095 Electronic spatial extent (au): = 2579.2101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2026 Y= -0.1251 Z= -0.1176 Tot= 0.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6596 YY= -74.1499 ZZ= -67.5147 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7818 YY= -3.7085 ZZ= 2.9267 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4339 YYY= 6.7521 ZZZ= 0.9845 XYY= -4.6507 XXY= -3.1945 XXZ= -2.4670 XZZ= 0.6585 YZZ= 1.1728 YYZ= 3.0410 XYZ= -3.0979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2422.2956 YYYY= -614.9507 ZZZZ= -364.9661 XXXY= -8.3691 XXXZ= 0.7461 YYYX= -25.8445 YYYZ= -3.8970 ZZZX= -2.9412 ZZZY= -11.9257 XXYY= -553.2068 XXZZ= -471.6676 YYZZ= -155.9768 XXYZ= -30.1781 YYXZ= -9.1336 ZZXY= -5.8525 N-N= 6.310228820182D+02 E-N=-2.339043261066D+03 KE= 4.610132967767D+02 Exact polarizability: 160.482 -11.098 92.991 -7.609 -20.225 107.422 Approx polarizability: 216.098 -17.310 138.969 -14.611 -45.380 182.466 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 --- -4.3562 -2.2853 -0.0005 -0.0003 0.0002 1.6216 Low frequencies --- 32.4843 55.5048 71.1054 Diagonal vibrational polarizability: 3.8342767 5.5192109 2.0439016 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 -- 32.4817 55.5045 71.1050 Red. masses -- 3.5653 2.5069 3.2536 Frc consts -- 0.0022 0.0046 0.0097 IR Inten -- 0.0028 0.0218 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.03 0.01 -0.03 0.07 -0.04 -0.10 0.01 2 6 -0.00 -0.05 -0.02 0.02 -0.01 0.03 -0.03 -0.07 -0.01 3 6 0.02 0.15 0.08 -0.02 -0.02 -0.00 -0.06 -0.04 -0.02 4 6 0.03 0.20 0.10 -0.01 -0.01 -0.05 -0.04 0.06 -0.01 5 6 0.01 0.05 0.03 0.03 0.01 -0.06 -0.00 0.14 0.02 6 6 -0.01 -0.15 -0.07 0.07 0.02 -0.02 0.02 0.11 0.02 7 6 -0.02 -0.19 -0.09 0.06 0.00 0.02 0.00 0.00 0.01 8 1 -0.04 -0.35 -0.16 0.09 0.00 0.05 0.02 -0.01 0.02 9 1 -0.03 -0.26 -0.13 0.10 0.03 -0.03 0.06 0.17 0.04 10 1 0.02 0.09 0.05 0.03 0.02 -0.09 0.01 0.23 0.03 11 1 0.05 0.36 0.18 -0.04 -0.01 -0.07 -0.06 0.08 -0.02 12 1 0.04 0.27 0.14 -0.06 -0.03 0.01 -0.09 -0.10 -0.04 13 6 0.03 0.02 -0.08 0.02 -0.00 0.05 -0.00 -0.08 0.02 14 6 0.03 0.01 -0.16 -0.14 -0.08 0.01 0.31 0.05 0.06 15 1 -0.01 -0.07 -0.19 -0.29 -0.16 -0.01 0.53 0.15 0.09 16 1 0.06 0.07 -0.20 -0.13 -0.06 0.00 0.36 0.06 0.07 17 1 0.08 0.10 -0.06 0.17 0.08 0.07 -0.21 -0.18 -0.01 18 6 -0.03 -0.04 0.08 0.00 -0.03 0.13 -0.05 -0.09 0.02 19 6 -0.02 -0.03 0.06 0.05 -0.05 -0.08 -0.03 -0.06 -0.06 20 6 -0.04 0.08 0.10 -0.07 0.19 -0.11 -0.09 0.06 -0.06 21 1 -0.03 0.08 0.09 -0.02 0.18 -0.28 -0.07 0.09 -0.12 22 1 -0.05 0.17 0.16 -0.22 0.40 0.03 -0.16 0.14 -0.01 23 1 -0.01 -0.13 0.00 0.20 -0.25 -0.23 0.03 -0.14 -0.11 24 1 -0.04 -0.12 0.13 0.09 -0.13 0.27 -0.03 -0.12 0.07 25 1 -0.05 0.03 0.12 -0.12 0.09 0.21 -0.11 -0.05 0.05 26 1 -0.01 -0.12 -0.06 -0.02 -0.07 0.06 -0.05 -0.09 0.01 4 5 6 A A A Frequencies -- 77.1167 111.1558 167.1294 Red. masses -- 3.3120 2.6482 2.5345 Frc consts -- 0.0116 0.0193 0.0417 IR Inten -- 0.0607 0.1526 0.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 0.03 -0.05 -0.00 -0.01 0.04 -0.07 2 6 0.01 -0.03 -0.05 0.02 -0.09 -0.03 -0.01 -0.01 -0.12 3 6 0.03 -0.04 -0.03 0.02 -0.08 -0.03 0.04 -0.03 -0.08 4 6 0.04 0.00 0.03 0.03 0.02 0.00 0.04 -0.01 0.03 5 6 0.01 0.06 0.07 0.06 0.11 0.04 -0.03 0.03 0.09 6 6 -0.02 0.06 0.05 0.06 0.06 0.03 -0.10 0.02 0.02 7 6 -0.02 0.01 -0.02 0.05 -0.04 -0.01 -0.09 -0.00 -0.09 8 1 -0.04 0.02 -0.03 0.05 -0.07 -0.01 -0.14 0.01 -0.13 9 1 -0.04 0.10 0.08 0.08 0.12 0.05 -0.16 0.04 0.06 10 1 0.01 0.10 0.12 0.07 0.21 0.07 -0.04 0.07 0.17 11 1 0.06 -0.00 0.05 0.02 0.05 0.01 0.09 -0.02 0.07 12 1 0.06 -0.08 -0.06 0.00 -0.12 -0.05 0.10 -0.05 -0.12 13 6 -0.03 -0.13 -0.02 0.10 -0.02 -0.00 0.18 0.06 0.01 14 6 -0.08 -0.13 0.06 -0.05 -0.08 -0.03 0.01 0.01 0.13 15 1 -0.09 -0.06 0.09 -0.22 -0.16 -0.05 -0.33 -0.00 0.14 16 1 -0.11 -0.21 0.10 -0.02 -0.06 -0.03 0.19 -0.01 0.23 17 1 -0.03 -0.20 -0.05 0.26 0.06 0.02 0.51 0.10 0.01 18 6 0.01 -0.04 -0.18 -0.09 0.02 0.01 -0.02 0.04 0.06 19 6 -0.02 0.02 -0.02 -0.09 0.19 0.09 -0.01 -0.09 -0.02 20 6 0.05 0.24 0.19 -0.11 -0.04 -0.07 -0.01 -0.05 0.01 21 1 0.02 0.31 0.33 -0.10 0.09 -0.03 -0.01 -0.20 -0.06 22 1 0.14 0.35 0.24 -0.13 -0.36 -0.24 -0.00 0.12 0.10 23 1 -0.10 -0.08 -0.06 -0.07 0.50 0.26 -0.01 -0.27 -0.12 24 1 -0.05 0.04 -0.29 -0.20 0.00 -0.05 0.03 -0.04 0.16 25 1 0.09 -0.14 -0.24 -0.09 -0.03 -0.02 -0.03 0.16 0.12 26 1 0.03 0.03 -0.05 0.03 -0.05 -0.00 -0.08 0.03 -0.07 7 8 9 A A A Frequencies -- 244.3943 275.7080 287.0101 Red. masses -- 2.6572 2.6703 3.5132 Frc consts -- 0.0935 0.1196 0.1705 IR Inten -- 0.2547 0.2220 0.6287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.01 -0.08 0.02 0.02 0.04 0.04 2 6 0.04 0.08 -0.09 -0.04 0.04 0.00 -0.03 -0.06 -0.04 3 6 0.10 0.08 -0.04 -0.07 0.09 0.01 -0.07 -0.14 -0.09 4 6 0.09 -0.01 0.01 -0.09 0.03 -0.00 -0.06 -0.02 -0.02 5 6 0.01 -0.08 0.01 -0.12 -0.05 -0.03 -0.06 0.15 0.06 6 6 -0.05 0.01 -0.01 -0.10 0.03 0.02 -0.07 -0.04 -0.02 7 6 -0.02 0.10 -0.06 -0.08 0.08 0.04 -0.08 -0.16 -0.08 8 1 -0.07 0.15 -0.08 -0.10 0.12 0.03 -0.10 -0.23 -0.13 9 1 -0.12 -0.01 0.01 -0.09 0.02 0.01 -0.06 -0.03 -0.02 10 1 -0.01 -0.18 0.03 -0.13 -0.14 -0.07 -0.03 0.33 0.16 11 1 0.14 -0.04 0.04 -0.07 0.01 0.00 -0.05 -0.01 -0.01 12 1 0.17 0.11 -0.06 -0.08 0.12 0.03 -0.09 -0.22 -0.12 13 6 -0.10 -0.10 -0.07 0.13 -0.04 0.03 -0.09 0.02 0.02 14 6 -0.01 -0.05 0.06 0.08 -0.09 -0.06 -0.04 0.04 0.01 15 1 0.19 0.14 0.12 -0.17 -0.28 -0.12 0.15 0.12 0.03 16 1 -0.13 -0.19 0.11 0.28 0.07 -0.09 -0.19 -0.01 -0.01 17 1 -0.31 -0.27 -0.12 0.41 0.11 0.07 -0.30 -0.05 0.00 18 6 0.02 -0.05 0.14 0.08 -0.11 -0.01 0.13 0.02 0.10 19 6 0.03 0.04 0.12 0.11 0.04 0.04 0.18 0.08 0.04 20 6 -0.08 0.02 -0.03 0.06 0.05 -0.03 0.16 0.04 -0.03 21 1 -0.03 0.15 -0.13 0.08 0.28 0.02 0.17 0.15 -0.02 22 1 -0.23 -0.12 -0.08 0.00 -0.18 -0.14 0.12 -0.11 -0.11 23 1 0.12 0.17 0.17 0.16 0.28 0.15 0.25 0.24 0.12 24 1 -0.03 -0.20 0.25 0.07 -0.03 -0.09 0.17 -0.01 0.15 25 1 -0.00 0.12 0.23 0.10 -0.19 -0.06 0.09 0.08 0.13 26 1 -0.08 -0.11 -0.10 -0.08 -0.08 0.03 -0.02 0.01 0.03 10 11 12 A A A Frequencies -- 379.1532 397.9193 416.6681 Red. masses -- 2.5896 2.2004 2.9869 Frc consts -- 0.2193 0.2053 0.3055 IR Inten -- 1.0744 1.2703 0.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.15 0.04 -0.00 -0.01 -0.00 0.00 0.00 2 6 0.02 0.07 -0.08 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 3 6 0.06 0.00 -0.09 -0.02 0.03 0.01 0.03 0.19 0.09 4 6 0.07 -0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.19 -0.09 5 6 0.02 0.01 0.05 -0.04 -0.02 -0.02 0.00 -0.00 0.00 6 6 -0.04 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.19 0.09 7 6 -0.02 0.02 -0.10 -0.02 0.02 0.02 -0.02 -0.19 -0.10 8 1 -0.07 0.03 -0.14 -0.03 0.04 0.03 -0.05 -0.41 -0.21 9 1 -0.11 -0.03 0.00 -0.00 0.05 0.02 0.05 0.40 0.19 10 1 0.02 0.04 0.11 -0.05 -0.05 -0.04 0.00 -0.01 -0.00 11 1 0.11 -0.05 0.03 -0.02 0.03 0.00 -0.05 -0.41 -0.20 12 1 0.13 -0.01 -0.12 -0.04 0.06 0.03 0.06 0.40 0.19 13 6 -0.02 -0.03 0.23 0.04 -0.10 0.02 -0.01 0.00 0.00 14 6 0.04 -0.07 -0.10 0.04 -0.13 -0.05 -0.00 0.01 -0.00 15 1 0.26 -0.36 -0.24 0.21 -0.17 -0.07 0.00 0.00 -0.00 16 1 -0.12 0.18 -0.37 -0.11 -0.11 -0.13 0.00 0.01 -0.00 17 1 -0.15 0.05 0.26 -0.09 -0.17 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.02 -0.02 -0.08 0.13 0.07 0.00 -0.00 0.00 19 6 -0.03 -0.04 0.01 -0.03 0.12 -0.10 0.00 -0.00 0.00 20 6 -0.06 -0.00 -0.00 0.12 -0.03 0.02 -0.00 0.00 -0.00 21 1 -0.04 -0.04 -0.07 0.04 -0.35 0.14 0.00 0.01 -0.01 22 1 -0.11 0.06 0.05 0.39 0.13 0.06 -0.01 -0.00 -0.00 23 1 -0.03 -0.11 -0.03 -0.08 -0.04 -0.17 0.01 0.00 0.01 24 1 -0.00 0.16 -0.14 -0.05 -0.12 0.31 0.00 0.00 -0.01 25 1 0.05 -0.15 -0.11 -0.29 0.34 0.21 -0.00 -0.01 -0.00 26 1 -0.14 0.18 0.24 0.05 0.04 0.01 -0.01 -0.00 0.00 13 14 15 A A A Frequencies -- 470.3351 531.2839 603.7874 Red. masses -- 2.4450 2.9570 3.0068 Frc consts -- 0.3187 0.4918 0.6458 IR Inten -- 1.3246 7.2062 2.3717 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 -0.07 -0.02 0.00 -0.04 0.15 -0.08 0.10 2 6 0.03 -0.01 0.05 0.02 0.26 0.13 0.15 0.03 0.02 3 6 -0.04 -0.00 0.01 0.00 0.02 0.03 0.04 0.08 -0.10 4 6 -0.06 0.01 -0.03 -0.01 -0.13 -0.05 0.01 0.01 -0.10 5 6 -0.08 0.03 -0.02 0.04 0.17 0.08 -0.15 0.06 0.01 6 6 -0.03 -0.01 0.02 -0.00 -0.12 -0.06 -0.05 -0.06 0.06 7 6 -0.03 -0.03 0.06 0.01 0.02 0.01 -0.01 0.00 0.06 8 1 -0.04 -0.04 0.05 -0.00 -0.24 -0.10 -0.14 -0.01 -0.06 9 1 0.04 -0.01 -0.01 -0.04 -0.41 -0.20 0.03 -0.14 -0.02 10 1 -0.07 0.06 -0.03 0.05 0.23 0.11 -0.15 0.04 0.02 11 1 -0.06 -0.00 -0.04 -0.07 -0.41 -0.20 0.11 -0.13 -0.06 12 1 -0.12 -0.01 0.04 -0.02 -0.22 -0.09 -0.07 0.01 -0.09 13 6 0.09 -0.05 -0.04 -0.02 -0.07 -0.05 0.11 0.09 -0.02 14 6 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.04 0.05 0.01 15 1 0.20 -0.02 -0.01 -0.14 -0.12 -0.02 0.21 0.30 0.10 16 1 -0.22 -0.19 -0.05 0.28 0.03 0.03 -0.46 -0.22 0.06 17 1 -0.07 -0.19 -0.08 0.21 -0.04 -0.04 -0.24 0.04 -0.01 18 6 0.09 0.13 -0.03 -0.02 -0.01 0.00 -0.05 -0.11 0.00 19 6 0.02 -0.04 0.13 -0.03 0.01 -0.02 -0.07 -0.03 -0.08 20 6 -0.11 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 21 1 -0.03 -0.13 -0.37 -0.03 -0.02 0.05 -0.07 0.08 0.22 22 1 -0.39 0.17 0.14 0.04 -0.02 -0.01 0.11 -0.09 -0.05 23 1 0.01 -0.26 0.01 -0.05 0.03 -0.01 -0.08 0.07 -0.02 24 1 -0.03 0.18 -0.16 -0.02 -0.11 0.09 -0.01 -0.06 -0.01 25 1 0.32 0.08 -0.08 -0.08 0.09 0.06 -0.19 -0.22 -0.04 26 1 0.20 0.14 -0.05 -0.00 -0.02 -0.06 0.14 -0.16 0.07 16 17 18 A A A Frequencies -- 632.4276 639.9844 696.1153 Red. masses -- 2.8258 2.1640 2.4805 Frc consts -- 0.6659 0.5222 0.7082 IR Inten -- 3.3825 4.3534 14.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.03 -0.00 0.09 -0.05 -0.03 -0.03 0.01 2 6 -0.03 -0.03 0.07 -0.02 0.02 -0.04 -0.12 -0.01 -0.02 3 6 0.10 -0.08 0.13 -0.09 0.03 -0.05 -0.04 0.01 0.12 4 6 0.14 0.03 -0.09 -0.12 -0.03 0.09 -0.04 -0.08 0.07 5 6 0.03 0.03 -0.07 0.02 -0.03 0.04 0.13 0.03 0.03 6 6 -0.10 0.08 -0.13 0.09 -0.05 0.07 -0.02 0.01 -0.12 7 6 -0.14 -0.03 0.09 0.10 0.01 -0.06 -0.02 0.09 -0.06 8 1 -0.05 -0.05 0.15 0.08 0.04 -0.06 0.07 0.06 0.00 9 1 -0.02 0.11 -0.15 0.02 -0.03 0.11 -0.16 -0.07 -0.10 10 1 -0.01 -0.05 0.13 0.05 0.06 -0.10 0.13 0.02 0.04 11 1 0.06 0.09 -0.14 -0.10 -0.02 0.10 -0.17 -0.10 -0.05 12 1 0.03 -0.06 0.17 -0.02 0.05 -0.06 0.05 0.02 0.08 13 6 0.04 0.01 0.04 0.06 0.01 0.02 0.17 0.06 -0.01 14 6 0.00 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 15 1 0.12 -0.07 -0.03 0.16 -0.04 -0.02 0.32 0.19 0.06 16 1 -0.14 -0.00 -0.08 -0.19 -0.06 -0.07 -0.55 -0.29 -0.02 17 1 -0.03 -0.06 0.02 -0.04 -0.10 -0.02 -0.19 -0.08 -0.05 18 6 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.03 -0.05 0.02 19 6 -0.02 -0.12 -0.06 -0.02 -0.13 -0.06 0.02 0.03 0.01 20 6 -0.03 0.01 0.02 -0.03 0.01 0.02 0.03 0.00 -0.01 21 1 -0.03 0.46 0.26 -0.03 0.50 0.27 0.02 -0.13 -0.06 22 1 -0.04 -0.31 -0.15 -0.05 -0.34 -0.16 0.06 0.09 0.03 23 1 -0.06 0.21 0.13 -0.07 0.22 0.14 0.08 -0.05 -0.04 24 1 0.18 -0.09 0.20 0.20 -0.08 0.20 -0.07 0.11 -0.14 25 1 -0.06 0.22 0.11 -0.04 0.27 0.12 0.03 -0.24 -0.08 26 1 0.04 0.13 -0.01 0.01 0.15 -0.02 -0.11 -0.11 -0.02 19 20 21 A A A Frequencies -- 715.9952 775.9236 855.2973 Red. masses -- 1.7094 1.9823 2.5521 Frc consts -- 0.5163 0.7032 1.1000 IR Inten -- 31.1522 17.0768 5.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 0.01 0.03 0.13 -0.03 0.19 2 6 0.01 -0.10 -0.04 0.01 0.19 0.09 0.02 -0.05 -0.01 3 6 0.02 0.07 0.02 -0.02 -0.09 -0.02 -0.03 -0.02 0.01 4 6 -0.01 -0.12 -0.07 -0.01 -0.00 0.02 -0.04 -0.03 0.05 5 6 -0.01 0.06 0.03 0.01 -0.12 -0.05 0.05 0.01 0.03 6 6 -0.01 -0.13 -0.04 -0.01 0.02 -0.02 -0.05 0.06 -0.08 7 6 0.01 0.05 0.04 -0.02 -0.07 -0.06 -0.01 0.05 -0.08 8 1 0.05 0.44 0.22 0.01 0.07 0.01 -0.02 0.06 -0.09 9 1 0.05 0.19 0.10 0.01 0.49 0.22 -0.20 -0.08 -0.10 10 1 0.04 0.50 0.24 0.08 0.47 0.24 0.02 -0.17 -0.02 11 1 0.05 0.19 0.09 0.02 0.48 0.24 -0.10 -0.02 0.01 12 1 0.05 0.46 0.21 0.01 0.06 0.04 0.01 0.12 0.08 13 6 -0.03 -0.01 0.00 0.03 -0.01 -0.04 -0.06 -0.06 -0.11 14 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.05 15 1 -0.06 -0.03 -0.01 0.01 0.06 0.02 -0.28 0.24 0.09 16 1 0.10 0.05 0.00 -0.04 -0.11 0.04 0.40 -0.23 0.27 17 1 0.01 0.02 0.01 0.01 -0.01 -0.04 -0.02 0.15 -0.03 18 6 0.00 0.01 -0.00 0.00 -0.04 0.01 0.04 0.13 0.05 19 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.03 -0.05 -0.05 20 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.01 21 1 0.00 0.02 -0.00 -0.04 -0.06 0.04 -0.06 0.17 0.17 22 1 -0.01 -0.01 -0.00 0.05 0.02 0.00 0.01 -0.08 -0.04 23 1 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.07 0.05 0.01 24 1 0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.15 0.31 -0.04 25 1 0.01 0.04 0.01 -0.03 -0.09 -0.01 0.01 -0.09 -0.06 26 1 0.01 0.02 0.00 0.02 -0.04 0.01 0.21 -0.06 0.16 22 23 24 A A A Frequencies -- 857.8640 868.6996 918.7458 Red. masses -- 1.2532 2.3801 1.4350 Frc consts -- 0.5434 1.0583 0.7137 IR Inten -- 0.0916 0.4389 0.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.19 -0.04 -0.03 0.00 -0.05 0.02 2 6 0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.00 -0.05 -0.02 3 6 0.01 0.07 0.04 -0.03 -0.02 0.04 0.01 0.09 0.04 4 6 0.01 0.06 0.03 -0.07 -0.03 0.07 -0.00 -0.01 -0.00 5 6 0.00 0.00 0.00 0.04 -0.00 0.01 -0.01 -0.09 -0.04 6 6 -0.01 -0.06 -0.04 -0.04 0.04 -0.08 -0.01 -0.00 -0.01 7 6 -0.01 -0.07 -0.04 -0.01 0.03 -0.06 0.01 0.09 0.03 8 1 0.06 0.47 0.22 -0.01 0.05 -0.06 -0.06 -0.44 -0.23 9 1 0.04 0.42 0.20 -0.15 0.02 -0.05 -0.02 0.03 0.01 10 1 0.00 -0.01 -0.00 0.03 -0.04 -0.02 0.06 0.51 0.26 11 1 -0.06 -0.43 -0.21 -0.15 -0.00 0.01 0.00 0.04 0.02 12 1 -0.06 -0.45 -0.22 -0.02 0.00 0.05 -0.06 -0.47 -0.24 13 6 -0.00 -0.00 -0.01 -0.05 0.03 0.08 -0.01 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.03 0.06 0.03 -0.01 0.00 -0.00 15 1 -0.03 0.01 0.01 -0.03 -0.10 -0.04 0.02 0.05 0.01 16 1 0.03 -0.01 0.02 0.01 0.25 -0.09 0.05 0.00 0.02 17 1 -0.01 0.02 0.00 0.00 0.08 0.11 -0.01 0.04 0.02 18 6 0.00 0.01 0.00 0.08 -0.11 -0.12 -0.02 0.05 -0.02 19 6 -0.00 -0.00 -0.00 -0.03 0.06 0.02 0.02 -0.02 0.01 20 6 -0.00 0.00 0.00 -0.04 -0.01 0.02 0.03 -0.01 0.01 21 1 -0.01 0.01 0.01 -0.03 -0.17 -0.10 0.08 0.14 -0.10 22 1 0.00 -0.00 -0.00 -0.10 0.05 0.07 -0.14 -0.01 0.04 23 1 -0.00 0.00 -0.00 -0.16 -0.05 -0.01 -0.07 -0.01 0.03 24 1 0.01 0.01 -0.00 0.01 -0.56 0.24 -0.01 0.01 0.02 25 1 0.01 0.00 -0.00 -0.15 0.31 0.13 -0.08 0.07 -0.01 26 1 0.01 0.01 0.02 0.33 0.09 0.02 0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 936.3664 938.4875 942.5630 Red. masses -- 1.3525 1.3537 1.5392 Frc consts -- 0.6987 0.7025 0.8057 IR Inten -- 47.5811 25.4934 2.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.00 -0.01 0.04 0.05 -0.05 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 4 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 8 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.14 -0.06 9 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 10 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.17 0.06 11 1 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 12 1 0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.16 -0.06 13 6 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.01 14 6 -0.15 -0.06 -0.01 0.05 0.03 0.01 0.02 0.02 0.03 15 1 0.61 0.20 0.05 -0.20 -0.12 -0.03 -0.07 -0.20 -0.05 16 1 0.58 0.30 0.03 -0.22 -0.05 -0.05 -0.09 0.12 -0.10 17 1 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.06 -0.10 -0.03 18 6 0.01 -0.01 0.02 0.00 -0.00 0.01 0.09 -0.03 0.09 19 6 -0.01 0.02 0.00 -0.00 0.04 0.02 -0.05 0.00 -0.04 20 6 -0.01 -0.04 -0.03 -0.00 -0.14 -0.08 -0.10 0.04 -0.02 21 1 -0.05 0.14 0.18 -0.03 0.56 0.36 -0.27 -0.33 0.38 22 1 0.08 0.20 0.08 0.03 0.57 0.30 0.43 -0.04 -0.15 23 1 0.05 0.01 -0.02 0.03 -0.02 -0.02 0.23 0.05 -0.08 24 1 -0.02 0.02 -0.03 -0.03 0.00 -0.02 0.04 0.14 -0.09 25 1 0.06 -0.05 -0.00 0.03 -0.02 -0.00 0.32 -0.17 -0.01 26 1 0.00 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.05 -0.09 28 29 30 A A A Frequencies -- 964.0445 987.4999 992.8725 Red. masses -- 1.3500 1.7677 1.2644 Frc consts -- 0.7392 1.0156 0.7344 IR Inten -- 0.0393 4.6858 0.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.10 0.02 0.05 0.02 0.01 -0.01 2 6 0.00 -0.00 -0.00 -0.05 -0.01 -0.02 0.01 -0.00 0.00 3 6 -0.01 -0.07 -0.04 -0.00 0.01 -0.01 -0.00 -0.03 -0.01 4 6 0.01 0.08 0.04 0.04 0.03 -0.02 0.00 0.07 0.04 5 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.04 6 6 -0.01 -0.08 -0.04 0.02 -0.01 0.05 0.01 0.07 0.03 7 6 0.01 0.08 0.04 -0.01 -0.00 0.03 -0.00 -0.03 -0.02 8 1 -0.05 -0.43 -0.21 0.00 -0.03 0.03 0.03 0.26 0.12 9 1 0.05 0.46 0.22 0.04 -0.12 -0.02 -0.06 -0.45 -0.22 10 1 0.00 0.01 0.01 0.03 0.14 0.08 0.06 0.48 0.23 11 1 -0.06 -0.46 -0.22 0.04 -0.13 -0.09 -0.06 -0.45 -0.21 12 1 0.05 0.41 0.20 0.00 0.04 -0.00 0.03 0.24 0.12 13 6 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 0.02 -0.04 -0.07 -0.00 0.00 0.01 15 1 0.02 -0.01 -0.00 -0.03 0.35 0.10 -0.01 -0.06 -0.01 16 1 -0.01 0.02 -0.01 0.04 -0.38 0.21 0.01 0.06 -0.03 17 1 0.03 -0.01 -0.01 -0.05 0.23 0.09 -0.02 -0.04 -0.02 18 6 -0.00 0.00 0.00 0.14 -0.05 -0.07 -0.03 -0.00 0.01 19 6 0.00 -0.00 -0.00 -0.04 0.06 0.00 0.01 -0.01 0.00 20 6 0.00 0.00 0.00 -0.07 -0.01 -0.01 0.02 0.00 0.00 21 1 -0.00 -0.00 0.00 -0.13 -0.21 0.09 0.03 0.04 -0.03 22 1 0.00 -0.01 -0.00 0.07 0.19 0.09 -0.02 -0.03 -0.01 23 1 0.00 0.00 0.00 -0.08 0.10 0.03 0.02 -0.03 -0.01 24 1 -0.00 0.01 -0.01 0.32 -0.20 0.19 -0.07 0.02 -0.03 25 1 -0.01 -0.02 -0.00 0.05 0.23 0.09 -0.02 -0.04 -0.01 26 1 0.00 -0.02 -0.01 -0.19 0.19 0.15 0.03 -0.01 -0.02 31 32 33 A A A Frequencies -- 1017.8615 1029.8547 1031.3636 Red. masses -- 6.1743 1.2592 1.2736 Frc consts -- 3.7689 0.7869 0.7982 IR Inten -- 1.0773 9.4710 6.8731 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.01 -0.08 -0.00 0.03 0.07 0.00 2 6 0.04 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 3 6 -0.12 0.18 -0.33 -0.00 -0.00 -0.00 0.00 0.00 0.01 4 6 -0.04 -0.03 0.07 0.00 0.00 -0.00 -0.01 -0.00 0.01 5 6 0.36 -0.06 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.02 0.04 -0.08 -0.00 0.01 -0.00 0.00 0.00 -0.00 7 6 -0.23 -0.12 0.30 0.01 -0.01 -0.01 -0.00 0.00 0.01 8 1 -0.16 -0.15 0.36 0.03 0.07 0.03 0.00 -0.01 0.01 9 1 0.04 0.04 -0.08 -0.02 -0.03 -0.02 0.01 -0.00 -0.01 10 1 0.37 -0.07 0.03 -0.01 0.00 0.03 -0.00 0.01 -0.01 11 1 0.01 -0.03 0.10 0.01 -0.02 -0.00 -0.01 -0.00 0.01 12 1 -0.05 0.18 -0.37 -0.00 0.03 0.02 0.01 -0.03 -0.02 13 6 -0.01 -0.00 -0.00 -0.05 -0.02 -0.01 -0.08 -0.04 -0.00 14 6 -0.00 0.01 0.01 -0.01 0.02 0.04 0.02 -0.01 -0.03 15 1 0.02 -0.04 -0.01 0.36 -0.01 -0.00 0.30 0.24 0.06 16 1 -0.02 0.05 -0.03 -0.28 0.07 -0.12 -0.19 -0.21 0.04 17 1 0.02 -0.01 -0.00 0.52 0.11 0.01 0.60 0.33 0.10 18 6 -0.00 0.01 0.00 0.05 0.06 0.00 -0.06 -0.05 0.01 19 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.05 0.02 0.02 0.03 20 6 0.00 -0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 21 1 0.01 0.01 -0.01 0.01 -0.15 -0.13 0.00 0.12 0.08 22 1 -0.01 -0.01 -0.00 -0.08 0.22 0.15 0.06 -0.18 -0.12 23 1 -0.01 -0.00 0.00 -0.13 0.41 0.23 0.11 -0.30 -0.16 24 1 -0.01 0.01 -0.01 0.16 0.11 0.03 -0.16 -0.06 -0.05 25 1 -0.02 -0.02 -0.01 -0.02 -0.01 -0.03 0.01 -0.01 0.02 26 1 -0.04 -0.03 -0.01 -0.04 -0.24 -0.08 0.01 0.16 0.05 34 35 36 A A A Frequencies -- 1041.7524 1060.6222 1098.0455 Red. masses -- 1.5802 2.2173 1.8141 Frc consts -- 1.0104 1.4696 1.2887 IR Inten -- 6.0956 1.5168 2.1692 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 -0.00 0.05 0.02 0.00 0.01 0.16 0.07 2 6 0.01 -0.02 -0.02 -0.02 -0.00 -0.00 -0.01 -0.03 -0.04 3 6 0.01 0.01 0.01 -0.07 -0.01 0.04 0.02 0.00 0.02 4 6 -0.02 -0.01 0.02 0.05 0.07 -0.16 -0.01 -0.00 0.01 5 6 -0.01 0.00 -0.01 0.16 -0.03 0.01 -0.00 0.01 -0.02 6 6 0.00 0.00 -0.01 -0.01 -0.08 0.17 0.01 -0.01 0.01 7 6 -0.00 0.01 0.01 -0.05 0.03 -0.05 -0.02 0.01 0.02 8 1 -0.01 -0.05 -0.02 -0.32 0.15 -0.23 -0.06 -0.01 -0.03 9 1 0.04 0.02 -0.02 -0.37 -0.11 0.32 0.08 -0.01 -0.02 10 1 -0.00 0.02 -0.04 0.17 -0.02 0.01 0.01 0.05 -0.10 11 1 -0.02 -0.00 0.02 -0.25 0.22 -0.38 -0.04 0.01 -0.00 12 1 0.04 -0.05 -0.03 -0.37 -0.04 0.15 0.08 -0.06 -0.04 13 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.09 14 6 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 0.03 15 1 -0.11 0.07 0.02 0.02 -0.03 -0.01 0.05 -0.20 -0.05 16 1 0.11 -0.11 0.08 -0.00 0.04 -0.02 0.01 0.11 -0.07 17 1 -0.05 0.02 0.01 0.05 -0.01 -0.01 0.12 -0.26 -0.18 18 6 -0.10 -0.08 0.02 -0.02 -0.01 0.01 0.05 -0.10 0.04 19 6 0.03 -0.08 -0.02 0.00 -0.01 -0.00 -0.05 0.09 -0.04 20 6 0.02 0.01 -0.01 0.00 0.00 -0.00 0.03 -0.03 0.04 21 1 0.03 -0.25 -0.16 0.01 -0.01 -0.01 0.10 0.08 -0.19 22 1 0.04 0.37 0.19 0.00 0.02 0.01 -0.28 -0.06 0.07 23 1 0.13 0.59 0.33 0.02 0.04 0.02 -0.38 -0.14 -0.09 24 1 -0.16 -0.08 -0.03 -0.05 -0.01 -0.01 0.40 0.13 0.07 25 1 -0.07 -0.14 -0.01 -0.03 -0.05 -0.01 -0.31 -0.30 -0.03 26 1 0.07 0.27 0.06 0.09 0.01 -0.01 -0.12 -0.09 -0.04 37 38 39 A A A Frequencies -- 1108.5547 1177.9090 1192.8013 Red. masses -- 1.6887 2.0101 1.1014 Frc consts -- 1.2227 1.6432 0.9233 IR Inten -- 3.8730 1.1592 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.05 -0.01 0.16 -0.01 0.00 -0.01 2 6 -0.04 -0.04 0.05 -0.05 -0.01 0.02 0.02 0.00 -0.00 3 6 -0.09 0.04 -0.06 0.04 0.01 -0.02 0.01 0.00 -0.01 4 6 0.07 0.02 -0.05 -0.00 0.00 0.00 -0.04 0.02 -0.02 5 6 -0.02 -0.04 0.08 -0.00 0.01 -0.01 -0.01 -0.03 0.06 6 6 -0.04 0.03 -0.05 0.03 -0.01 0.01 0.04 0.00 -0.02 7 6 0.11 0.01 -0.03 -0.04 0.02 -0.02 -0.00 0.00 -0.01 8 1 0.41 -0.14 0.16 -0.18 0.07 -0.11 -0.13 0.06 -0.09 9 1 -0.25 0.02 0.02 0.13 -0.00 -0.03 0.43 0.03 -0.17 10 1 -0.10 -0.23 0.50 0.02 0.06 -0.13 -0.11 -0.28 0.60 11 1 0.29 -0.08 0.09 0.01 -0.01 0.01 -0.40 0.18 -0.27 12 1 -0.41 0.01 0.04 0.27 0.02 -0.11 0.15 0.01 -0.06 13 6 0.01 -0.00 -0.04 0.03 -0.00 -0.13 0.00 0.00 0.00 14 6 -0.00 -0.00 0.02 -0.01 0.01 0.06 0.00 -0.00 -0.00 15 1 0.04 -0.09 -0.02 0.14 -0.25 -0.06 -0.00 0.00 0.00 16 1 -0.02 0.06 -0.04 -0.10 0.19 -0.12 0.00 -0.01 0.00 17 1 0.07 -0.14 -0.10 0.14 -0.23 -0.22 -0.00 0.01 0.00 18 6 -0.01 -0.04 -0.01 -0.05 0.01 -0.11 0.00 -0.00 0.00 19 6 0.00 0.01 0.01 0.07 -0.03 0.09 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.05 0.02 -0.03 0.00 -0.00 0.00 21 1 -0.01 -0.03 -0.00 -0.12 -0.12 0.17 0.00 0.00 -0.00 22 1 0.02 0.02 0.00 0.23 0.06 -0.05 -0.00 -0.00 0.00 23 1 0.03 -0.01 -0.01 0.32 -0.03 0.04 -0.00 -0.00 -0.00 24 1 0.05 -0.03 0.02 0.10 -0.10 0.09 0.01 0.00 0.00 25 1 -0.01 0.02 0.02 -0.15 0.25 0.03 -0.00 -0.01 -0.00 26 1 0.15 0.06 0.02 0.32 0.12 0.17 -0.03 -0.00 -0.00 40 41 42 A A A Frequencies -- 1216.8048 1218.4049 1260.9865 Red. masses -- 1.1390 2.6448 1.4463 Frc consts -- 0.9936 2.3133 1.3549 IR Inten -- 0.0511 0.6280 2.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.14 0.03 0.00 -0.07 -0.03 0.04 2 6 -0.00 -0.00 0.00 0.31 -0.04 0.01 0.04 -0.02 0.03 3 6 0.06 0.00 -0.02 0.02 -0.02 0.03 0.02 0.00 -0.01 4 6 -0.04 0.02 -0.03 -0.07 -0.02 0.05 -0.02 0.00 0.00 5 6 -0.01 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.05 -0.00 0.02 -0.08 0.04 -0.06 0.00 0.01 -0.01 7 6 0.04 -0.02 0.03 0.05 -0.01 0.01 -0.01 0.01 -0.01 8 1 0.38 -0.17 0.26 -0.15 0.09 -0.14 -0.11 0.03 -0.09 9 1 -0.47 -0.03 0.18 -0.35 0.03 0.04 -0.03 0.00 -0.00 10 1 -0.01 0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 -0.04 11 1 -0.37 0.17 -0.25 -0.24 0.06 -0.06 -0.01 -0.00 0.01 12 1 0.47 0.03 -0.18 -0.42 -0.05 0.21 -0.01 0.01 0.01 13 6 0.00 0.00 -0.00 0.01 -0.00 -0.03 0.02 -0.01 -0.07 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.03 15 1 -0.00 0.00 -0.00 0.04 -0.03 -0.01 0.06 -0.09 -0.02 16 1 -0.00 0.00 -0.00 -0.04 0.01 -0.02 -0.06 0.09 -0.06 17 1 0.01 -0.02 -0.01 0.01 -0.03 -0.04 0.01 0.02 -0.06 18 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.05 0.02 -0.04 0.06 19 6 -0.00 0.00 -0.00 0.04 -0.00 0.05 -0.08 0.03 -0.08 20 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.05 -0.01 0.03 21 1 0.00 0.00 -0.01 -0.05 -0.06 0.07 0.12 0.10 -0.17 22 1 -0.00 0.00 0.00 0.10 0.03 -0.02 -0.15 -0.03 0.05 23 1 -0.00 0.00 -0.00 0.09 -0.03 0.02 -0.05 0.07 -0.06 24 1 0.01 0.00 0.00 0.17 0.02 0.05 -0.25 -0.09 -0.07 25 1 0.03 0.02 0.01 -0.19 0.06 -0.00 0.67 0.19 0.10 26 1 0.03 0.01 0.01 -0.52 0.05 0.06 0.13 0.41 0.23 43 44 45 A A A Frequencies -- 1286.6456 1325.2523 1336.9445 Red. masses -- 1.5581 1.3513 1.2636 Frc consts -- 1.5197 1.3983 1.3307 IR Inten -- 1.0718 6.3824 0.3914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.06 0.05 -0.05 -0.05 -0.01 0.02 -0.02 2 6 0.03 -0.05 0.11 -0.01 0.04 -0.06 -0.01 -0.01 0.03 3 6 0.03 0.01 -0.04 -0.03 -0.01 0.02 0.00 0.00 -0.01 4 6 -0.04 0.01 -0.02 0.03 -0.01 0.02 -0.01 0.01 -0.01 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.00 0.00 6 6 0.02 0.01 -0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.01 0.02 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.00 8 1 -0.21 0.11 -0.17 0.09 -0.05 0.07 -0.05 0.01 -0.04 9 1 -0.15 0.00 0.03 0.08 0.00 -0.02 -0.07 -0.00 0.02 10 1 0.01 0.02 -0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.02 11 1 0.07 -0.04 0.06 -0.05 0.02 -0.03 0.05 -0.02 0.03 12 1 0.13 0.02 -0.08 -0.06 -0.00 0.03 0.08 0.01 -0.04 13 6 -0.01 0.02 0.08 -0.00 -0.01 -0.04 -0.00 0.02 -0.06 14 6 0.01 -0.02 -0.04 0.00 -0.02 0.05 0.01 -0.05 0.07 15 1 -0.02 0.10 0.02 0.05 -0.14 -0.01 0.12 -0.29 -0.04 16 1 0.03 -0.15 0.07 -0.02 0.09 -0.05 0.00 -0.01 0.02 17 1 0.01 -0.00 0.07 -0.19 0.42 0.12 -0.26 0.58 0.15 18 6 -0.05 -0.04 0.01 -0.08 -0.02 -0.01 -0.00 -0.01 0.02 19 6 -0.01 0.03 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.05 20 6 0.00 -0.01 0.01 -0.01 -0.03 0.04 0.01 0.04 -0.07 21 1 0.02 -0.02 -0.04 0.01 -0.02 -0.02 -0.00 0.01 -0.01 22 1 -0.04 0.01 0.03 -0.16 -0.02 0.07 0.27 0.06 -0.10 23 1 0.09 -0.01 -0.04 0.43 0.04 -0.11 -0.56 -0.09 0.15 24 1 0.43 0.26 0.05 0.52 0.32 0.07 -0.00 0.03 -0.01 25 1 0.09 0.01 0.02 0.02 0.04 0.01 0.01 -0.03 0.01 26 1 0.63 -0.18 -0.25 -0.01 0.25 0.11 0.04 -0.00 -0.04 46 47 48 A A A Frequencies -- 1349.0842 1360.9140 1365.2243 Red. masses -- 1.3185 1.3868 2.5127 Frc consts -- 1.4138 1.5133 2.7593 IR Inten -- 1.2838 0.8828 0.5574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 -0.01 -0.06 -0.08 0.05 0.00 0.00 2 6 -0.00 -0.03 0.04 -0.01 -0.03 0.07 -0.03 -0.03 0.06 3 6 0.00 0.00 -0.01 0.02 0.00 -0.01 0.17 0.00 -0.05 4 6 -0.02 0.01 -0.01 -0.04 0.02 -0.03 -0.09 0.04 -0.06 5 6 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.08 0.16 6 6 0.02 0.00 -0.01 0.05 0.00 -0.02 0.11 0.00 -0.03 7 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.15 0.06 -0.08 8 1 -0.08 0.04 -0.07 -0.08 0.05 -0.06 0.40 -0.20 0.29 9 1 -0.11 -0.00 0.03 -0.15 -0.01 0.05 0.14 0.00 -0.04 10 1 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.06 0.15 -0.32 11 1 0.07 -0.03 0.04 0.12 -0.05 0.07 -0.10 0.04 -0.06 12 1 0.11 0.00 -0.05 0.13 0.02 -0.05 -0.47 -0.04 0.20 13 6 -0.00 0.03 -0.03 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 14 6 0.02 -0.05 0.04 -0.01 0.02 0.00 0.00 -0.00 0.01 15 1 0.11 -0.25 -0.04 -0.03 0.10 0.03 -0.00 -0.04 -0.00 16 1 0.03 -0.10 0.07 -0.05 0.12 -0.09 0.01 0.02 -0.01 17 1 -0.16 0.34 0.08 0.01 0.01 0.00 -0.05 0.08 0.02 18 6 0.06 0.03 -0.02 0.07 0.04 0.05 -0.03 -0.01 -0.02 19 6 -0.01 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.03 0.06 -0.02 -0.00 0.01 -0.00 -0.00 0.00 21 1 -0.02 -0.01 0.06 -0.06 -0.04 0.12 0.01 -0.00 -0.01 22 1 -0.27 -0.07 0.09 -0.11 -0.03 0.02 0.00 0.00 0.01 23 1 0.46 0.09 -0.13 0.02 -0.01 -0.02 0.06 0.01 -0.01 24 1 -0.35 -0.23 -0.06 -0.05 -0.00 0.00 0.10 0.05 0.01 25 1 -0.16 -0.01 -0.02 -0.47 -0.38 -0.11 0.08 0.09 0.02 26 1 -0.09 -0.33 -0.17 -0.01 0.61 0.25 -0.31 -0.07 0.02 49 50 51 A A A Frequencies -- 1390.3282 1473.7736 1477.4226 Red. masses -- 1.3387 1.1835 1.2125 Frc consts -- 1.5246 1.5145 1.5594 IR Inten -- 0.5240 0.9997 3.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 0.01 -0.03 -0.01 -0.02 0.04 0.01 2 6 0.03 0.03 -0.07 -0.00 0.01 -0.01 -0.00 -0.01 0.01 3 6 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 4 6 0.04 -0.02 0.04 -0.01 0.00 -0.00 0.02 -0.00 0.00 5 6 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.01 6 6 -0.06 -0.00 0.02 0.02 -0.00 -0.00 -0.02 0.00 -0.00 7 6 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 8 1 0.22 -0.09 0.15 0.00 -0.00 0.01 0.01 0.00 -0.01 9 1 0.26 0.02 -0.10 -0.04 -0.01 0.02 0.05 0.01 -0.03 10 1 0.04 0.09 -0.19 -0.01 -0.02 0.05 0.01 0.03 -0.06 11 1 -0.24 0.11 -0.15 0.03 -0.02 0.03 -0.04 0.02 -0.03 12 1 -0.31 -0.02 0.11 -0.01 -0.00 0.02 0.01 0.00 -0.02 13 6 -0.00 0.02 -0.00 -0.03 0.06 0.01 0.03 -0.07 -0.01 14 6 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.02 15 1 0.07 -0.09 -0.02 0.15 -0.32 -0.15 -0.18 0.38 0.18 16 1 0.00 -0.09 0.06 0.10 -0.31 0.28 -0.12 0.37 -0.34 17 1 -0.01 0.08 0.01 0.06 -0.13 -0.07 -0.08 0.18 0.08 18 6 0.06 0.02 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 19 6 0.01 -0.00 -0.01 -0.08 -0.01 0.03 -0.07 -0.01 0.02 20 6 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 21 1 -0.03 -0.02 0.07 0.16 0.23 -0.41 0.15 0.21 -0.37 22 1 -0.06 -0.02 0.01 0.44 0.03 -0.05 0.39 0.02 -0.04 23 1 -0.03 -0.01 -0.00 0.20 0.00 -0.03 0.18 0.01 -0.02 24 1 -0.17 -0.08 -0.03 0.10 -0.13 0.18 -0.02 -0.08 0.04 25 1 -0.24 -0.19 -0.05 -0.01 -0.22 -0.12 -0.09 -0.07 -0.03 26 1 0.62 0.10 -0.05 -0.03 0.12 0.06 0.06 -0.12 -0.08 52 53 54 A A A Frequencies -- 1502.0602 1508.3217 1545.1327 Red. masses -- 2.0719 1.1270 2.1771 Frc consts -- 2.7541 1.5106 3.0624 IR Inten -- 3.0402 3.9450 12.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.04 -0.01 0.02 0.01 -0.03 0.01 -0.00 2 6 0.03 0.06 -0.14 0.00 0.01 -0.02 0.13 -0.02 0.02 3 6 0.08 -0.04 0.05 0.01 -0.00 0.00 -0.09 -0.03 0.08 4 6 -0.13 0.02 -0.01 -0.01 -0.00 0.00 -0.09 0.06 -0.10 5 6 0.02 0.05 -0.11 -0.00 0.01 -0.01 0.10 -0.02 0.01 6 6 0.12 -0.03 0.02 0.02 -0.00 0.00 -0.12 -0.03 0.08 7 6 -0.09 -0.01 0.03 -0.01 -0.00 0.01 -0.06 0.05 -0.10 8 1 0.11 -0.10 0.19 0.00 -0.01 0.02 0.40 -0.15 0.20 9 1 -0.29 -0.06 0.20 -0.05 -0.01 0.03 0.46 0.01 -0.13 10 1 -0.09 -0.24 0.52 -0.01 -0.03 0.06 0.12 -0.02 0.01 11 1 0.22 -0.15 0.26 0.01 -0.01 0.02 0.39 -0.15 0.21 12 1 -0.17 -0.06 0.16 -0.04 -0.01 0.03 0.44 -0.00 -0.11 13 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 15 1 -0.03 0.08 0.04 -0.04 0.08 0.04 0.01 -0.01 -0.01 16 1 -0.03 0.08 -0.08 -0.03 0.08 -0.08 0.00 -0.01 0.01 17 1 -0.01 0.03 0.01 -0.02 0.05 0.01 -0.00 0.01 0.00 18 6 0.02 -0.02 0.00 -0.06 0.06 -0.02 -0.01 0.00 -0.00 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 21 1 0.01 0.02 -0.03 -0.06 -0.08 0.15 -0.00 -0.01 0.01 22 1 0.04 0.00 -0.00 -0.16 -0.02 0.01 -0.01 -0.00 0.00 23 1 0.01 0.01 0.00 -0.05 -0.03 -0.00 0.00 -0.00 -0.00 24 1 -0.07 0.09 -0.13 0.14 -0.42 0.50 0.02 -0.02 0.03 25 1 -0.11 0.12 0.08 0.37 -0.45 -0.31 0.02 -0.03 -0.02 26 1 0.31 -0.05 -0.04 0.04 -0.07 -0.04 -0.04 0.00 -0.00 55 56 57 A A A Frequencies -- 1643.1679 1662.9414 1728.5925 Red. masses -- 5.3936 5.5443 4.4872 Frc consts -- 8.5801 9.0334 7.8997 IR Inten -- 1.5196 7.2614 6.3287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.02 -0.01 0.00 0.03 -0.06 -0.01 2 6 0.05 0.12 -0.26 -0.20 0.03 -0.01 0.01 -0.00 -0.00 3 6 -0.12 -0.06 0.15 0.30 -0.01 -0.05 -0.01 -0.00 0.00 4 6 -0.04 0.10 -0.19 -0.26 0.08 -0.09 0.01 -0.00 0.00 5 6 -0.05 -0.15 0.32 0.14 -0.02 0.01 -0.00 -0.00 0.00 6 6 0.10 0.07 -0.18 -0.29 0.02 0.04 0.01 -0.00 -0.00 7 6 0.07 -0.09 0.17 0.27 -0.08 0.10 -0.01 0.00 -0.00 8 1 -0.29 0.07 -0.07 -0.26 0.16 -0.27 0.01 -0.00 0.01 9 1 -0.22 0.06 -0.07 0.29 0.06 -0.19 -0.01 -0.00 0.00 10 1 0.09 0.20 -0.44 0.16 -0.03 0.02 -0.00 0.00 -0.00 11 1 0.25 -0.02 -0.02 0.21 -0.14 0.23 -0.00 0.00 -0.01 12 1 0.29 -0.04 -0.00 -0.33 -0.06 0.20 0.02 0.00 -0.01 13 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.16 0.38 -0.01 14 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.14 -0.35 0.05 15 1 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.17 0.30 0.38 16 1 -0.00 0.01 -0.00 -0.00 0.02 -0.03 -0.01 0.13 -0.44 17 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.13 -0.24 -0.30 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.02 25 1 0.01 0.02 0.01 -0.01 0.00 -0.00 0.00 0.03 0.02 26 1 0.23 -0.03 -0.02 -0.00 0.00 0.01 -0.08 0.14 0.10 58 59 60 A A A Frequencies -- 1733.5145 3025.9686 3035.4835 Red. masses -- 4.4983 1.0632 1.0841 Frc consts -- 7.9644 5.7360 5.8852 IR Inten -- 8.2591 27.3790 10.8973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.07 2 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 16 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 17 1 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.05 18 6 -0.06 -0.01 0.02 0.03 -0.06 -0.02 -0.00 -0.00 0.02 19 6 0.36 0.11 -0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.29 -0.11 0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.12 0.22 -0.38 -0.01 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.49 -0.07 0.14 0.00 -0.01 0.01 0.00 -0.00 0.00 23 1 -0.40 0.05 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 24 1 -0.11 -0.01 -0.02 -0.38 0.52 0.62 0.04 -0.05 -0.05 25 1 0.17 0.02 0.00 -0.03 0.19 -0.39 -0.02 0.08 -0.15 26 1 0.02 0.01 0.01 -0.00 0.00 -0.01 0.13 -0.43 0.87 61 62 63 A A A Frequencies -- 3076.2602 3135.8991 3142.3752 Red. masses -- 1.0981 1.0834 1.0795 Frc consts -- 6.1229 6.2771 6.2807 IR Inten -- 16.7080 19.1474 18.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 8 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.05 0.02 -0.06 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 13 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.03 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 15 1 0.00 0.00 -0.01 -0.00 0.01 -0.03 0.01 -0.08 0.21 16 1 -0.00 0.00 0.00 -0.01 0.02 0.02 0.10 -0.17 -0.23 17 1 -0.00 0.01 -0.03 -0.00 0.03 -0.09 0.04 -0.31 0.86 18 6 0.01 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 0.01 -0.01 0.04 -0.07 -0.00 0.00 -0.01 20 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 21 1 0.01 -0.00 0.01 -0.22 0.03 -0.07 -0.02 0.00 -0.01 22 1 -0.01 0.01 -0.01 0.02 -0.06 0.11 0.00 -0.00 0.00 23 1 -0.02 0.06 -0.11 0.19 -0.45 0.81 0.02 -0.04 0.08 24 1 -0.18 0.25 0.27 -0.03 0.03 0.03 -0.00 0.00 0.01 25 1 0.08 -0.40 0.77 0.01 -0.05 0.09 0.00 -0.02 0.03 26 1 0.02 -0.08 0.17 0.00 -0.01 0.02 0.01 -0.03 0.05 64 65 66 A A A Frequencies -- 3155.6691 3157.0222 3173.0862 Red. masses -- 1.0663 1.0698 1.0856 Frc consts -- 6.2561 6.2824 6.4399 IR Inten -- 8.1895 5.8798 9.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.05 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.03 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 8 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.15 0.07 -0.18 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.10 -0.13 0.24 10 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.28 0.05 -0.03 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.30 0.14 -0.36 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.25 -0.33 0.60 13 6 0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 -0.00 0.00 14 6 -0.00 0.01 -0.00 -0.02 0.06 -0.03 -0.00 0.00 -0.00 15 1 0.01 -0.03 0.09 0.04 -0.28 0.70 0.00 -0.00 0.01 16 1 0.02 -0.04 -0.05 0.17 -0.31 -0.41 0.00 -0.00 -0.00 17 1 -0.00 0.01 -0.03 -0.02 0.12 -0.32 -0.00 0.01 -0.01 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.04 0.03 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 21 1 -0.54 0.09 -0.17 0.06 -0.01 0.02 0.00 -0.00 0.00 22 1 0.12 -0.37 0.67 -0.01 0.04 -0.08 -0.00 0.00 -0.00 23 1 -0.04 0.11 -0.20 0.01 -0.02 0.03 0.00 -0.00 0.00 24 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 67 68 69 A A A Frequencies -- 3177.1060 3187.4865 3195.5418 Red. masses -- 1.0867 1.0899 1.0940 Frc consts -- 6.4626 6.5246 6.5819 IR Inten -- 3.5983 9.6762 44.3906 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 -0.03 -0.01 0.02 -0.03 -0.01 0.01 -0.02 4 6 -0.01 -0.00 0.01 0.02 0.01 -0.02 0.03 0.01 -0.04 5 6 -0.01 0.00 -0.00 -0.05 0.01 -0.00 0.00 -0.00 0.00 6 6 0.01 -0.02 0.04 0.01 -0.01 0.01 -0.02 0.02 -0.04 7 6 0.04 0.02 -0.04 -0.03 -0.01 0.03 0.02 0.01 -0.03 8 1 -0.43 -0.19 0.50 0.31 0.14 -0.37 -0.25 -0.11 0.29 9 1 -0.18 0.23 -0.43 -0.07 0.08 -0.15 0.21 -0.27 0.50 10 1 0.18 -0.03 0.02 0.62 -0.11 0.06 -0.05 0.01 -0.01 11 1 0.07 0.03 -0.09 -0.24 -0.10 0.27 -0.38 -0.17 0.45 12 1 0.15 -0.20 0.36 0.14 -0.18 0.33 0.10 -0.13 0.23 13 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 16 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 0.00 -0.02 0.07 -0.00 0.01 -0.03 0.00 -0.01 0.02 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 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 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 26 1 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 3207.5553 3233.7561 3234.3814 Red. masses -- 1.0979 1.1155 1.1155 Frc consts -- 6.6551 6.8730 6.8756 IR Inten -- 24.1784 18.3872 21.8293 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 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.03 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.06 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.13 -0.05 0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 9 1 0.16 -0.21 0.40 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.68 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.29 0.13 -0.35 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.06 0.07 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.02 -0.09 15 1 -0.00 0.00 -0.00 -0.01 0.05 -0.11 0.04 -0.23 0.54 16 1 0.00 -0.00 -0.00 0.05 -0.09 -0.12 -0.25 0.45 0.57 17 1 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.04 0.10 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.07 0.03 -0.06 -0.01 0.01 -0.01 21 1 -0.00 0.00 0.00 0.73 -0.10 0.21 0.15 -0.02 0.04 22 1 0.00 -0.00 0.00 0.08 -0.28 0.51 0.02 -0.06 0.11 23 1 -0.00 0.00 -0.00 0.02 -0.05 0.09 0.01 -0.01 0.02 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 158.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1019.802787 3586.070982 3883.333066 X 0.999999 -0.000468 -0.001650 Y 0.000387 0.998813 -0.048714 Z 0.001670 0.048714 0.998811 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08493 0.02415 0.02230 Rotational constants (GHZ): 1.76970 0.50326 0.46474 Zero-point vibrational energy 586920.9 (Joules/Mol) 140.27746 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.73 79.86 102.30 110.95 159.93 (Kelvin) 240.46 351.63 396.68 412.94 545.52 572.52 599.49 676.71 764.40 868.72 909.92 920.79 1001.55 1030.16 1116.38 1230.58 1234.28 1249.86 1321.87 1347.22 1350.27 1356.14 1387.04 1420.79 1428.52 1464.48 1481.73 1483.90 1498.85 1526.00 1579.84 1594.96 1694.75 1716.18 1750.71 1753.01 1814.28 1851.20 1906.74 1923.56 1941.03 1958.05 1964.25 2000.37 2120.43 2125.68 2161.13 2170.14 2223.10 2364.15 2392.60 2487.06 2494.14 4353.69 4367.38 4426.05 4511.86 4521.18 4540.30 4542.25 4565.36 4571.15 4586.08 4597.67 4614.96 4652.65 4653.55 Zero-point correction= 0.223546 (Hartree/Particle) Thermal correction to Energy= 0.235371 Thermal correction to Enthalpy= 0.236315 Thermal correction to Gibbs Free Energy= 0.184262 Sum of electronic and zero-point Energies= -465.435104 Sum of electronic and thermal Energies= -465.423279 Sum of electronic and thermal Enthalpies= -465.422335 Sum of electronic and thermal Free Energies= -465.474388 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.697 44.391 109.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.084 Rotational 0.889 2.981 31.030 Vibrational 145.920 38.430 37.441 Vibration 1 0.594 1.983 5.672 Vibration 2 0.596 1.975 4.611 Vibration 3 0.598 1.968 4.123 Vibration 4 0.599 1.964 3.963 Vibration 5 0.607 1.940 3.249 Vibration 6 0.624 1.883 2.468 Vibration 7 0.660 1.772 1.771 Vibration 8 0.677 1.718 1.560 Vibration 9 0.684 1.698 1.492 Vibration 10 0.749 1.515 1.043 Vibration 11 0.764 1.475 0.970 Vibration 12 0.780 1.434 0.903 Vibration 13 0.827 1.316 0.737 Vibration 14 0.886 1.181 0.584 Vibration 15 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.175934D-84 -84.754651 -195.154796 Total V=0 0.117340D+19 18.069447 41.606440 Vib (Bot) 0.166895D-98 -98.777557 -227.443731 Vib (Bot) 1 0.637320D+01 0.804358 1.852102 Vib (Bot) 2 0.372234D+01 0.570816 1.314352 Vib (Bot) 3 0.290010D+01 0.462412 1.064744 Vib (Bot) 4 0.267171D+01 0.426790 0.982720 Vib (Bot) 5 0.184211D+01 0.265315 0.610910 Vib (Bot) 6 0.120693D+01 0.081681 0.188078 Vib (Bot) 7 0.800694D+00 -0.096534 -0.222277 Vib (Bot) 8 0.698907D+00 -0.155581 -0.358238 Vib (Bot) 9 0.667376D+00 -0.175630 -0.404402 Vib (Bot) 10 0.477148D+00 -0.321347 -0.739928 Vib (Bot) 11 0.448601D+00 -0.348139 -0.801621 Vib (Bot) 12 0.422483D+00 -0.374191 -0.861606 Vib (Bot) 13 0.358524D+00 -0.445482 -1.025760 Vib (Bot) 14 0.300663D+00 -0.521920 -1.201765 Vib (Bot) 15 0.246341D+00 -0.608463 -1.401039 Vib (V=0) 0.111312D+05 4.046541 9.317505 Vib (V=0) 1 0.689278D+01 0.838395 1.930475 Vib (V=0) 2 0.425577D+01 0.628978 1.448276 Vib (V=0) 3 0.344288D+01 0.536922 1.236309 Vib (V=0) 4 0.321810D+01 0.507599 1.168790 Vib (V=0) 5 0.240876D+01 0.381793 0.879111 Vib (V=0) 6 0.180640D+01 0.256813 0.591334 Vib (V=0) 7 0.144399D+01 0.159563 0.367408 Vib (V=0) 8 0.135934D+01 0.133329 0.307002 Vib (V=0) 9 0.133390D+01 0.125123 0.288107 Vib (V=0) 10 0.119114D+01 0.075962 0.174908 Vib (V=0) 11 0.117175D+01 0.068834 0.158495 Vib (V=0) 12 0.115459D+01 0.062429 0.143748 Vib (V=0) 13 0.111526D+01 0.047374 0.109084 Vib (V=0) 14 0.108344D+01 0.034803 0.080138 Vib (V=0) 15 0.105739D+01 0.024235 0.055804 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781432D+08 7.892891 18.174053 Rotational 0.134901D+07 6.130015 14.114882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010894 0.000019288 0.000012890 2 6 0.000002071 -0.000000615 -0.000004249 3 6 -0.000004769 -0.000000081 0.000004958 4 6 -0.000009108 0.000000380 0.000000074 5 6 0.000007482 -0.000000037 -0.000007204 6 6 0.000002679 0.000001426 -0.000012965 7 6 0.000000527 -0.000001472 0.000015288 8 1 -0.000000651 0.000000259 -0.000001591 9 1 -0.000000485 -0.000000546 0.000001709 10 1 -0.000001199 0.000000273 0.000001317 11 1 0.000000885 0.000000058 0.000000736 12 1 0.000000671 -0.000000416 -0.000001116 13 6 0.000001344 0.000001809 -0.000004107 14 6 -0.000006596 -0.000005246 0.000002803 15 1 0.000001527 0.000002125 -0.000000078 16 1 0.000002564 0.000001716 -0.000001599 17 1 -0.000000107 -0.000000820 0.000001318 18 6 -0.000012460 -0.000018968 -0.000018723 19 6 0.000001262 0.000001405 0.000010952 20 6 0.000005708 -0.000001005 0.000001516 21 1 -0.000002324 0.000000772 -0.000001165 22 1 -0.000001949 0.000000253 -0.000002072 23 1 -0.000000238 0.000000382 -0.000002446 24 1 0.000001864 0.000001562 0.000002311 25 1 0.000001485 0.000002540 0.000002418 26 1 -0.000001077 -0.000005043 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019288 RMS 0.000005736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016285 RMS 0.000002540 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 --- 0.00124 0.00199 0.00234 0.00329 0.01627 Eigenvalues --- 0.01716 0.01745 0.01843 0.01885 0.02147 Eigenvalues --- 0.02354 0.02455 0.02651 0.02742 0.02847 Eigenvalues --- 0.03138 0.03196 0.03874 0.03909 0.04105 Eigenvalues --- 0.04471 0.04696 0.05069 0.05637 0.08011 Eigenvalues --- 0.10760 0.10860 0.11060 0.11104 0.11380 Eigenvalues --- 0.11591 0.11714 0.12174 0.12503 0.12871 Eigenvalues --- 0.13068 0.13243 0.14536 0.15510 0.16674 Eigenvalues --- 0.17583 0.18863 0.19174 0.19499 0.19815 Eigenvalues --- 0.20378 0.25535 0.28244 0.29373 0.30869 Eigenvalues --- 0.31459 0.32772 0.33173 0.33836 0.34976 Eigenvalues --- 0.35098 0.35599 0.35861 0.35875 0.35910 Eigenvalues --- 0.35933 0.35995 0.36194 0.36368 0.36382 Eigenvalues --- 0.41733 0.42078 0.47161 0.47350 0.51256 Eigenvalues --- 0.64304 0.64392 Angle between quadratic step and forces= 68.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012900 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88526 -0.00000 0.00000 -0.00002 -0.00002 2.88524 R2 2.85861 0.00000 0.00000 -0.00000 -0.00000 2.85861 R3 2.94329 0.00002 0.00000 0.00010 0.00010 2.94339 R4 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07564 R5 2.64635 -0.00000 0.00000 -0.00001 -0.00001 2.64634 R6 2.65111 0.00000 0.00000 0.00001 0.00001 2.65112 R7 2.63817 -0.00000 0.00000 -0.00001 -0.00001 2.63816 R8 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R9 2.63622 -0.00001 0.00000 -0.00003 -0.00003 2.63619 R10 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R11 2.63876 -0.00000 0.00000 0.00000 0.00000 2.63876 R12 2.05359 0.00000 0.00000 0.00000 0.00000 2.05360 R13 2.63585 -0.00001 0.00000 -0.00003 -0.00003 2.63582 R14 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R15 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 R16 2.51818 -0.00000 0.00000 -0.00001 -0.00001 2.51817 R17 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R18 2.05664 0.00000 0.00000 0.00000 0.00000 2.05665 R19 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R20 2.84229 -0.00001 0.00000 -0.00004 -0.00004 2.84226 R21 2.07829 0.00000 0.00000 -0.00000 -0.00000 2.07829 R22 2.07371 -0.00000 0.00000 -0.00001 -0.00001 2.07370 R23 2.51913 0.00000 0.00000 0.00000 0.00000 2.51914 R24 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R25 2.05368 0.00000 0.00000 0.00000 0.00000 2.05369 R26 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 A1 1.94386 0.00000 0.00000 0.00001 0.00001 1.94388 A2 1.93785 0.00000 0.00000 0.00000 0.00000 1.93785 A3 1.87623 0.00000 0.00000 0.00002 0.00002 1.87625 A4 1.94900 -0.00000 0.00000 -0.00003 -0.00003 1.94897 A5 1.87859 0.00000 0.00000 0.00005 0.00005 1.87864 A6 1.87441 -0.00000 0.00000 -0.00005 -0.00005 1.87436 A7 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A8 2.11993 0.00000 0.00000 0.00001 0.00001 2.11994 A9 2.06254 -0.00000 0.00000 -0.00001 -0.00001 2.06253 A10 2.11362 0.00000 0.00000 0.00001 0.00001 2.11363 A11 2.08224 -0.00000 0.00000 -0.00001 -0.00001 2.08223 A12 2.08732 0.00000 0.00000 0.00000 0.00000 2.08733 A13 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A14 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A15 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A16 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A17 2.09988 0.00000 0.00000 0.00001 0.00001 2.09990 A18 2.09898 -0.00000 0.00000 -0.00001 -0.00001 2.09896 A19 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A20 2.09561 -0.00000 0.00000 -0.00002 -0.00002 2.09559 A21 2.08894 0.00000 0.00000 0.00001 0.00001 2.08895 A22 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A23 2.09241 -0.00000 0.00000 -0.00001 -0.00001 2.09240 A24 2.07997 0.00000 0.00000 0.00001 0.00001 2.07999 A25 2.18249 0.00000 0.00000 0.00002 0.00002 2.18251 A26 2.02062 -0.00000 0.00000 -0.00003 -0.00003 2.02060 A27 2.08007 0.00000 0.00000 0.00001 0.00001 2.08008 A28 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 A29 2.12503 0.00000 0.00000 0.00003 0.00003 2.12506 A30 2.03279 -0.00000 0.00000 -0.00003 -0.00003 2.03275 A31 1.98190 -0.00000 0.00000 -0.00004 -0.00004 1.98186 A32 1.87459 -0.00000 0.00000 -0.00004 -0.00004 1.87455 A33 1.91623 -0.00000 0.00000 -0.00003 -0.00003 1.91620 A34 1.91326 0.00000 0.00000 0.00004 0.00004 1.91330 A35 1.91513 0.00000 0.00000 0.00005 0.00005 1.91517 A36 1.85831 0.00000 0.00000 0.00003 0.00003 1.85834 A37 2.18683 0.00000 0.00000 0.00002 0.00002 2.18685 A38 2.01969 0.00000 0.00000 0.00001 0.00001 2.01970 A39 2.07664 -0.00000 0.00000 -0.00003 -0.00003 2.07661 A40 2.12636 0.00000 0.00000 0.00001 0.00001 2.12637 A41 2.12412 0.00000 0.00000 0.00002 0.00002 2.12414 A42 2.03270 -0.00000 0.00000 -0.00003 -0.00003 2.03267 D1 -2.04692 -0.00000 0.00000 0.00010 0.00010 -2.04682 D2 1.09669 -0.00000 0.00000 0.00009 0.00009 1.09678 D3 2.05248 0.00000 0.00000 0.00013 0.00013 2.05262 D4 -1.08709 0.00000 0.00000 0.00012 0.00012 -1.08697 D5 0.00698 0.00000 0.00000 0.00018 0.00018 0.00716 D6 -3.13259 0.00000 0.00000 0.00017 0.00017 -3.13242 D7 2.00866 0.00000 0.00000 0.00006 0.00006 2.00872 D8 -1.12870 0.00000 0.00000 0.00006 0.00006 -1.12863 D9 -2.09698 0.00000 0.00000 0.00004 0.00004 -2.09694 D10 1.04884 0.00000 0.00000 0.00005 0.00005 1.04890 D11 -0.04381 -0.00000 0.00000 -0.00001 -0.00001 -0.04382 D12 3.10201 -0.00000 0.00000 0.00000 0.00000 3.10201 D13 -3.01452 0.00000 0.00000 0.00010 0.00010 -3.01442 D14 -0.89619 0.00000 0.00000 0.00010 0.00010 -0.89610 D15 1.11760 -0.00000 0.00000 0.00009 0.00009 1.11769 D16 1.08777 0.00000 0.00000 0.00011 0.00011 1.08788 D17 -3.07708 0.00000 0.00000 0.00010 0.00010 -3.07698 D18 -1.06329 -0.00000 0.00000 0.00009 0.00009 -1.06320 D19 -0.96791 0.00000 0.00000 0.00010 0.00010 -0.96781 D20 1.15042 0.00000 0.00000 0.00009 0.00009 1.15051 D21 -3.11897 -0.00000 0.00000 0.00009 0.00009 -3.11889 D22 -3.13697 -0.00000 0.00000 -0.00002 -0.00002 -3.13700 D23 0.00586 -0.00000 0.00000 -0.00002 -0.00002 0.00584 D24 0.00267 -0.00000 0.00000 -0.00001 -0.00001 0.00266 D25 -3.13768 -0.00000 0.00000 -0.00001 -0.00001 -3.13769 D26 3.13824 0.00000 0.00000 0.00002 0.00002 3.13825 D27 -0.00427 0.00000 0.00000 0.00001 0.00001 -0.00426 D28 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D29 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D30 -0.00217 0.00000 0.00000 0.00001 0.00001 -0.00216 D31 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D32 3.13818 0.00000 0.00000 0.00001 0.00001 3.13819 D33 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00218 D34 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D35 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D36 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D37 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D38 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D39 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14041 D40 -3.14121 -0.00000 0.00000 -0.00001 -0.00001 -3.14122 D41 0.00062 -0.00000 0.00000 -0.00002 -0.00002 0.00061 D42 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D43 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14109 D44 3.14094 0.00000 0.00000 0.00001 0.00001 3.14095 D45 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 D46 0.00517 -0.00000 0.00000 -0.00003 -0.00003 0.00514 D47 -3.13719 0.00000 0.00000 -0.00001 -0.00001 -3.13719 D48 -3.14079 -0.00000 0.00000 -0.00004 -0.00004 -3.14083 D49 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D50 -2.18073 0.00000 0.00000 0.00009 0.00009 -2.18064 D51 0.96817 -0.00000 0.00000 0.00005 0.00005 0.96822 D52 2.00590 0.00000 0.00000 0.00014 0.00014 2.00604 D53 -1.12838 0.00000 0.00000 0.00010 0.00010 -1.12828 D54 -0.02907 -0.00000 0.00000 0.00006 0.00006 -0.02901 D55 3.11984 -0.00000 0.00000 0.00002 0.00002 3.11986 D56 -3.12824 -0.00000 0.00000 -0.00006 -0.00006 -3.12829 D57 0.01138 0.00000 0.00000 -0.00002 -0.00002 0.01136 D58 0.00582 -0.00000 0.00000 -0.00001 -0.00001 0.00581 D59 -3.13775 0.00000 0.00000 0.00002 0.00002 -3.13773 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.870971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5268 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5575 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4004 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4029 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.395 -DE/DX = 0.0 ! ! R10 R(4,11) 1.087 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3948 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3326 -DE/DX = 0.0 ! ! R17 R(13,17) 1.091 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0867 -DE/DX = 0.0 ! ! R20 R(18,19) 1.5041 -DE/DX = 0.0 ! ! R21 R(18,24) 1.0998 -DE/DX = 0.0 ! ! R22 R(18,25) 1.0974 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3331 -DE/DX = 0.0 ! ! R24 R(19,23) 1.0917 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0868 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3752 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0307 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.5001 -DE/DX = 0.0 ! ! A4 A(13,1,18) 111.6696 -DE/DX = 0.0 ! ! A5 A(13,1,26) 107.6354 -DE/DX = 0.0 ! ! A6 A(18,1,26) 107.3957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3622 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4628 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1016 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3035 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5949 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1172 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7289 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1539 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4231 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3145 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2624 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2433 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0694 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6873 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9398 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8865 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1737 -DE/DX = 0.0 ! ! A25 A(1,13,14) 125.0475 -DE/DX = 0.0 ! ! A26 A(1,13,17) 115.7731 -DE/DX = 0.0 ! ! A27 A(14,13,17) 119.179 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.7746 -DE/DX = 0.0 ! ! A29 A(13,14,16) 121.7554 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.47 -DE/DX = 0.0 ! ! A31 A(1,18,19) 113.5547 -DE/DX = 0.0 ! ! A32 A(1,18,24) 107.4059 -DE/DX = 0.0 ! ! A33 A(1,18,25) 109.7916 -DE/DX = 0.0 ! ! A34 A(19,18,24) 109.622 -DE/DX = 0.0 ! ! A35 A(19,18,25) 109.7287 -DE/DX = 0.0 ! ! A36 A(24,18,25) 106.4735 -DE/DX = 0.0 ! ! A37 A(18,19,20) 125.2961 -DE/DX = 0.0 ! ! A38 A(18,19,23) 115.7199 -DE/DX = 0.0 ! ! A39 A(20,19,23) 118.9827 -DE/DX = 0.0 ! ! A40 A(19,20,21) 121.8315 -DE/DX = 0.0 ! ! A41 A(19,20,22) 121.7032 -DE/DX = 0.0 ! ! A42 A(21,20,22) 116.4653 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -117.2799 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 62.8358 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 117.5987 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -62.2856 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 0.4001 -DE/DX = 0.0 ! ! D6 D(26,1,2,7) -179.4842 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 115.0879 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -64.6696 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -120.1482 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 60.0943 -DE/DX = 0.0 ! ! D11 D(26,1,13,14) -2.5103 -DE/DX = 0.0 ! ! D12 D(26,1,13,17) 177.7322 -DE/DX = 0.0 ! ! D13 D(2,1,18,19) -172.7195 -DE/DX = 0.0 ! ! D14 D(2,1,18,24) -51.3481 -DE/DX = 0.0 ! ! D15 D(2,1,18,25) 64.0337 -DE/DX = 0.0 ! ! D16 D(13,1,18,19) 62.3247 -DE/DX = 0.0 ! ! D17 D(13,1,18,24) -176.3039 -DE/DX = 0.0 ! ! D18 D(13,1,18,25) -60.9221 -DE/DX = 0.0 ! ! D19 D(26,1,18,19) -55.4572 -DE/DX = 0.0 ! ! D20 D(26,1,18,24) 65.9142 -DE/DX = 0.0 ! ! D21 D(26,1,18,25) -178.704 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -179.7353 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 0.336 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.1527 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.7759 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 179.8077 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -0.2447 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.0791 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.8685 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.1241 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.9464 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.8044 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.1251 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0181 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.949 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.9472 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.0199 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0546 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.9313 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.9783 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.0358 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.0234 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.9714 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.9626 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.0146 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.296 -DE/DX = 0.0 ! ! D47 D(1,13,14,16) -179.7476 -DE/DX = 0.0 ! ! D48 D(17,13,14,15) -179.9541 -DE/DX = 0.0 ! ! D49 D(17,13,14,16) 0.0023 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -124.9469 -DE/DX = 0.0 ! ! D51 D(1,18,19,23) 55.4723 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 114.9294 -DE/DX = 0.0 ! ! D53 D(24,18,19,23) -64.6515 -DE/DX = 0.0 ! ! D54 D(25,18,19,20) -1.6656 -DE/DX = 0.0 ! ! D55 D(25,18,19,23) 178.7535 -DE/DX = 0.0 ! ! D56 D(18,19,20,21) -179.2347 -DE/DX = 0.0 ! ! D57 D(18,19,20,22) 0.6521 -DE/DX = 0.0 ! ! D58 D(23,19,20,21) 0.3337 -DE/DX = 0.0 ! ! D59 D(23,19,20,22) -179.7796 -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 0.104474D+00 0.265547D+00 0.885769D+00 x 0.341079D-01 0.866938D-01 0.289179D+00 y -0.589605D-01 -0.149863D+00 -0.499888D+00 z 0.792160D-01 0.201347D+00 0.671621D+00 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 0.120298D+03 0.178263D+02 0.198345D+02 aniso 0.745629D+02 0.110491D+02 0.122938D+02 xx 0.122236D+03 0.181135D+02 0.201539D+02 yx 0.560683D+01 0.830847D+00 0.924442D+00 yy 0.784600D+02 0.116266D+02 0.129363D+02 zx 0.835054D+01 0.123742D+01 0.137682D+01 zy -0.888528D+01 -0.131666D+01 -0.146498D+01 zz 0.160198D+03 0.237389D+02 0.264131D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00098174 0.15328621 -0.08410819 6 -0.96541530 1.68085556 2.16558417 6 0.72870571 2.62655723 3.96523934 6 -0.12210297 4.01793545 6.03891214 6 -2.69677685 4.49356564 6.34627190 6 -4.40809915 3.56601619 4.56467937 6 -3.54893544 2.17440404 2.49756951 1 -4.91025984 1.46855428 1.12967487 1 -6.41856707 3.92671500 4.78356175 1 -3.36557186 5.57727289 7.95733794 1 1.22996776 4.73071601 7.41138816 1 2.74066290 2.27026882 3.73809066 6 -0.57363713 1.46673422 -2.55768732 6 1.15583189 2.37008682 -4.14957451 1 3.16994094 2.20932806 -3.76577195 1 0.62944754 3.30518537 -5.90047862 1 -2.57186388 1.67038120 -3.02296031 6 -1.07110559 -2.58814978 -0.03605080 6 0.06270785 -4.28490071 -2.01446963 6 -1.23847081 -5.59069444 -3.73140786 1 -0.30859443 -6.80603277 -5.10104091 1 -3.29068548 -5.49784798 -3.83266458 1 2.12020909 -4.43496789 -1.99289028 1 -0.69449342 -3.36952652 1.85257879 1 -3.13295084 -2.54095732 -0.25247154 1 2.06264313 0.01709055 0.09254322 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104474D+00 0.265547D+00 0.885769D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.104474D+00 0.265547D+00 0.885769D+00 Dipole polarizability, Alpha (dipole orientation). 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 39 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 39 minutes 30.5 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 22:38:01 2019.