Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/317394/Gau-511488.inp" -scrdir="/scratch/webmo-1704971/317394/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 511490. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Jan-2026 ****************************************** ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ----------------------------------------------- C7H16 2,3-dimethylpentane eclipsed conformation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.5537 B2 1.54083 B3 1.53175 B4 1.09275 B5 1.09389 B6 1.09205 B7 1.09526 B8 1.09383 B9 1.53535 B10 1.09352 B11 1.09162 B12 1.09327 B13 1.09845 B14 1.53511 B15 1.09314 B16 1.09207 B17 1.09305 B18 1.53449 B19 1.09323 B20 1.09321 B21 1.09339 B22 1.09731 A1 113.57612 A2 114.23637 A3 110.91501 A4 111.06916 A5 112.14542 A6 109.36469 A7 109.41146 A8 111.34091 A9 111.57435 A10 111.63446 A11 110.99609 A12 105.80139 A13 113.95606 A14 111.53486 A15 112.17191 A16 110.38363 A17 112.28237 A18 111.93656 A19 110.72194 A20 111.33335 A21 105.74976 D1 164.46142 D2 -177.49474 D3 -57.92261 D4 62.55768 D5 -72.88064 D6 42.94653 D7 -127.00584 D8 67.41296 D9 -172.45344 D10 -52.74178 D11 117.08483 D12 -117.42052 D13 -67.06471 D14 54.04895 D15 173.7633 D16 116.00524 D17 67.12692 D18 -173.36364 D19 -53.57903 D20 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 estimate D2E/DX2 ! ! R2 R(1,15) 1.5351 estimate D2E/DX2 ! ! R3 R(1,19) 1.5345 estimate D2E/DX2 ! ! R4 R(1,23) 1.0973 estimate D2E/DX2 ! ! R5 R(2,3) 1.5408 estimate D2E/DX2 ! ! R6 R(2,10) 1.5353 estimate D2E/DX2 ! ! R7 R(2,14) 1.0985 estimate D2E/DX2 ! ! R8 R(3,4) 1.5317 estimate D2E/DX2 ! ! R9 R(3,8) 1.0953 estimate D2E/DX2 ! ! R10 R(3,9) 1.0938 estimate D2E/DX2 ! ! R11 R(4,5) 1.0927 estimate D2E/DX2 ! ! R12 R(4,6) 1.0939 estimate D2E/DX2 ! ! R13 R(4,7) 1.0921 estimate D2E/DX2 ! ! R14 R(10,11) 1.0935 estimate D2E/DX2 ! ! R15 R(10,12) 1.0916 estimate D2E/DX2 ! ! R16 R(10,13) 1.0933 estimate D2E/DX2 ! ! R17 R(15,16) 1.0931 estimate D2E/DX2 ! ! R18 R(15,17) 1.0921 estimate D2E/DX2 ! ! R19 R(15,18) 1.0931 estimate D2E/DX2 ! ! R20 R(19,20) 1.0932 estimate D2E/DX2 ! ! R21 R(19,21) 1.0932 estimate D2E/DX2 ! ! R22 R(19,22) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.9561 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.2824 estimate D2E/DX2 ! ! A3 A(2,1,23) 105.7498 estimate D2E/DX2 ! ! A4 A(15,1,19) 110.4821 estimate D2E/DX2 ! ! A5 A(15,1,23) 107.1476 estimate D2E/DX2 ! ! A6 A(19,1,23) 106.7119 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.5761 estimate D2E/DX2 ! ! A8 A(1,2,10) 111.3409 estimate D2E/DX2 ! ! A9 A(1,2,14) 105.8014 estimate D2E/DX2 ! ! A10 A(3,2,10) 111.6093 estimate D2E/DX2 ! ! A11 A(3,2,14) 107.015 estimate D2E/DX2 ! ! A12 A(10,2,14) 107.0084 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.2364 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.3647 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4115 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.154 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.2475 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.1079 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.915 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.0692 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.1454 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.5687 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.2983 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.6318 estimate D2E/DX2 ! ! A25 A(2,10,11) 111.5744 estimate D2E/DX2 ! ! A26 A(2,10,12) 111.6345 estimate D2E/DX2 ! ! A27 A(2,10,13) 110.9961 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.3611 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.7207 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.3393 estimate D2E/DX2 ! ! A31 A(1,15,16) 111.5349 estimate D2E/DX2 ! ! A32 A(1,15,17) 112.1719 estimate D2E/DX2 ! ! A33 A(1,15,18) 110.3836 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.8543 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.2874 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.3876 estimate D2E/DX2 ! ! A37 A(1,19,20) 111.9366 estimate D2E/DX2 ! ! A38 A(1,19,21) 110.7219 estimate D2E/DX2 ! ! A39 A(1,19,22) 111.3334 estimate D2E/DX2 ! ! A40 A(20,19,21) 107.1672 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.7762 estimate D2E/DX2 ! ! A42 A(21,19,22) 107.701 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -117.4205 estimate D2E/DX2 ! ! D2 D(15,1,2,10) 115.5736 estimate D2E/DX2 ! ! D3 D(15,1,2,14) -0.3357 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 116.0052 estimate D2E/DX2 ! ! D5 D(19,1,2,10) -11.0006 estimate D2E/DX2 ! ! D6 D(19,1,2,14) -126.9099 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 0.0 estimate D2E/DX2 ! ! D8 D(23,1,2,10) -127.0058 estimate D2E/DX2 ! ! D9 D(23,1,2,14) 117.0848 estimate D2E/DX2 ! ! D10 D(2,1,15,16) -67.0647 estimate D2E/DX2 ! ! D11 D(2,1,15,17) 54.0489 estimate D2E/DX2 ! ! D12 D(2,1,15,18) 173.7633 estimate D2E/DX2 ! ! D13 D(19,1,15,16) 60.4436 estimate D2E/DX2 ! ! D14 D(19,1,15,17) -178.4428 estimate D2E/DX2 ! ! D15 D(19,1,15,18) -58.7284 estimate D2E/DX2 ! ! D16 D(23,1,15,16) 176.3242 estimate D2E/DX2 ! ! D17 D(23,1,15,17) -62.5621 estimate D2E/DX2 ! ! D18 D(23,1,15,18) 57.1522 estimate D2E/DX2 ! ! D19 D(2,1,19,20) 67.1269 estimate D2E/DX2 ! ! D20 D(2,1,19,21) -173.3636 estimate D2E/DX2 ! ! D21 D(2,1,19,22) -53.579 estimate D2E/DX2 ! ! D22 D(15,1,19,20) -61.2971 estimate D2E/DX2 ! ! D23 D(15,1,19,21) 58.2123 estimate D2E/DX2 ! ! D24 D(15,1,19,22) 177.9969 estimate D2E/DX2 ! ! D25 D(23,1,19,20) -177.4495 estimate D2E/DX2 ! ! D26 D(23,1,19,21) -57.94 estimate D2E/DX2 ! ! D27 D(23,1,19,22) 61.8446 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 164.4614 estimate D2E/DX2 ! ! D29 D(1,2,3,8) -72.8806 estimate D2E/DX2 ! ! D30 D(1,2,3,9) 42.9465 estimate D2E/DX2 ! ! D31 D(10,2,3,4) -68.6732 estimate D2E/DX2 ! ! D32 D(10,2,3,8) 53.9848 estimate D2E/DX2 ! ! D33 D(10,2,3,9) 169.8119 estimate D2E/DX2 ! ! D34 D(14,2,3,4) 48.0863 estimate D2E/DX2 ! ! D35 D(14,2,3,8) 170.7442 estimate D2E/DX2 ! ! D36 D(14,2,3,9) -73.4286 estimate D2E/DX2 ! ! D37 D(1,2,10,11) 67.413 estimate D2E/DX2 ! ! D38 D(1,2,10,12) -172.4534 estimate D2E/DX2 ! ! D39 D(1,2,10,13) -52.7418 estimate D2E/DX2 ! ! D40 D(3,2,10,11) -60.6581 estimate D2E/DX2 ! ! D41 D(3,2,10,12) 59.4755 estimate D2E/DX2 ! ! D42 D(3,2,10,13) 179.1872 estimate D2E/DX2 ! ! D43 D(14,2,10,11) -177.4215 estimate D2E/DX2 ! ! D44 D(14,2,10,12) -57.2879 estimate D2E/DX2 ! ! D45 D(14,2,10,13) 62.4238 estimate D2E/DX2 ! ! D46 D(2,3,4,5) -177.4947 estimate D2E/DX2 ! ! D47 D(2,3,4,6) -57.9226 estimate D2E/DX2 ! ! D48 D(2,3,4,7) 62.5577 estimate D2E/DX2 ! ! D49 D(8,3,4,5) 59.7327 estimate D2E/DX2 ! ! D50 D(8,3,4,6) 179.3049 estimate D2E/DX2 ! ! D51 D(8,3,4,7) -60.2148 estimate D2E/DX2 ! ! D52 D(9,3,4,5) -55.3406 estimate D2E/DX2 ! ! D53 D(9,3,4,6) 64.2316 estimate D2E/DX2 ! ! D54 D(9,3,4,7) -175.2881 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= 128 maximum allowed number of steps= 138. Search for a saddle point of order 1. 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 1.553698 3 6 0 1.412217 0.000000 2.169979 4 6 0 1.450287 0.374169 3.654837 5 1 0 2.478346 0.400303 4.024304 6 1 0 1.013932 1.363154 3.822477 7 1 0 0.901012 -0.338876 4.273258 8 1 0 1.866727 -0.987519 2.036457 9 1 0 2.047444 0.702879 1.623257 10 6 0 -0.860755 -1.142018 2.112436 11 1 0 -0.421943 -2.119742 1.894965 12 1 0 -0.972468 -1.068827 3.195856 13 1 0 -1.864460 -1.124001 1.679431 14 1 0 -0.481237 0.941034 1.852811 15 6 0 -0.646048 1.245260 -0.623310 16 1 0 -1.720245 1.282318 -0.424118 17 1 0 -0.203813 2.170585 -0.248060 18 1 0 -0.517012 1.238249 -1.708699 19 6 0 -0.622560 -1.276141 -0.581833 20 1 0 -1.693527 -1.340450 -0.371960 21 1 0 -0.504444 -1.303531 -1.668296 22 1 0 -0.147903 -2.172335 -0.173129 23 1 0 1.056108 0.000000 -0.297849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553698 0.000000 3 C 2.589048 1.540831 0.000000 4 C 3.949831 2.580333 1.531748 0.000000 5 H 4.743149 3.522263 2.176096 1.092746 0.000000 6 H 4.183011 2.834362 2.178892 1.093893 1.764178 7 H 4.380342 2.884903 2.190879 1.092053 1.759644 8 H 2.933772 2.166315 1.095263 2.155636 2.500332 9 H 2.705740 2.165849 1.093826 2.142886 2.458100 10 C 2.550978 1.535347 2.544389 3.165238 4.145309 11 H 2.874410 2.188106 2.816573 3.580780 4.392765 12 H 3.507361 2.187411 2.807407 2.857033 3.840936 13 H 2.749559 2.180687 3.498661 4.139358 5.165452 14 H 2.133083 1.098455 2.138062 2.701743 3.710377 15 C 1.535111 2.589868 3.686407 4.843135 5.663577 16 H 2.187113 2.918106 4.264505 5.245463 6.180176 17 H 2.194200 2.828306 3.629037 4.603885 5.346117 18 H 2.172606 3.527577 4.505478 5.777925 6.522396 19 C 1.534486 2.564490 3.652578 4.996958 5.800222 20 H 2.191619 2.893613 4.231301 5.388745 6.305702 21 H 2.176435 3.512108 4.483876 5.913661 6.648743 22 H 2.184236 2.779001 3.555724 4.867465 5.579793 23 H 1.097305 2.131570 2.493389 3.989875 4.567713 6 7 8 9 10 6 H 0.000000 7 H 1.764331 0.000000 8 H 3.072912 2.521234 0.000000 9 H 2.518070 3.069538 1.749525 0.000000 10 C 3.565751 2.901381 2.732910 3.478585 0.000000 11 H 4.231738 3.252379 2.557334 3.760171 1.093524 12 H 3.202026 2.281129 3.067873 3.838212 1.091621 13 H 4.366203 3.871975 3.750713 4.317827 1.093271 14 H 2.508645 3.067140 3.044007 2.550223 2.133200 15 C 4.747047 5.373943 4.286456 3.549104 3.637238 16 H 5.051320 5.618239 4.906421 4.327006 3.612511 17 H 4.324826 5.287755 4.413590 3.274774 4.120298 18 H 5.740497 6.346805 4.966131 4.238513 4.514964 19 C 5.389057 5.174133 3.624265 3.988466 2.708101 20 H 5.677421 5.414133 4.312823 4.706479 2.627758 21 H 6.290092 6.181256 4.409933 4.623000 3.800918 22 H 5.460258 4.922617 3.216332 4.038985 2.606438 23 H 4.340167 4.586274 2.661067 2.273199 3.284515 11 12 13 14 15 11 H 0.000000 12 H 1.760630 0.000000 13 H 1.766016 1.760181 0.000000 14 H 3.061641 2.466701 2.491533 0.000000 15 C 4.208940 4.477452 3.521441 2.500179 0.000000 16 H 4.317147 4.380784 3.199389 2.614579 1.093138 17 H 4.800734 4.790112 4.162604 2.449984 1.092067 18 H 4.926615 5.439182 4.344567 3.574069 1.093054 19 C 2.624203 3.799520 2.584333 3.295956 2.521852 20 H 2.713517 3.650071 2.069849 3.409461 2.801122 21 H 3.656478 4.892249 3.617893 4.175740 2.758330 22 H 2.086834 3.639739 2.734511 3.729425 3.482925 23 H 3.389155 4.178933 3.701720 2.806120 2.133995 16 17 18 19 20 16 H 0.000000 17 H 1.766234 0.000000 18 H 1.760642 1.760912 0.000000 19 C 2.788459 3.488076 2.757377 0.000000 20 H 2.623423 3.816014 3.133807 1.093230 0.000000 21 H 3.116531 3.765227 2.542132 1.093208 1.759479 22 H 3.803931 4.343927 3.758497 1.093390 1.766499 23 H 3.060788 2.510243 2.449177 2.127701 3.059868 21 22 23 21 H 0.000000 22 H 1.765635 0.000000 23 H 2.452069 2.486813 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107086 -0.352169 0.313410 2 6 0 0.289780 0.009622 -0.262653 3 6 0 1.459162 -0.401210 0.652729 4 6 0 2.826840 -0.403318 -0.036984 5 1 0 3.608067 -0.744084 0.646871 6 1 0 2.830037 -1.072972 -0.901943 7 1 0 3.112803 0.590742 -0.387199 8 1 0 1.494612 0.267957 1.519077 9 1 0 1.274672 -1.403268 1.050599 10 6 0 0.367894 1.493739 -0.648124 11 1 0 0.321452 2.140805 0.232185 12 1 0 1.296431 1.724749 -1.173565 13 1 0 -0.457945 1.770864 -1.308756 14 1 0 0.389558 -0.569133 -1.190925 15 6 0 -1.895325 -1.351718 -0.544580 16 1 0 -2.182675 -0.916652 -1.505361 17 1 0 -1.325412 -2.261258 -0.745942 18 1 0 -2.815235 -1.648871 -0.034449 19 6 0 -1.956408 0.892197 0.604704 20 1 0 -2.237114 1.418675 -0.311362 21 1 0 -2.882919 0.617212 1.115648 22 1 0 -1.420752 1.598459 1.244836 23 1 0 -0.914719 -0.836081 1.279279 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8802852 1.5192892 1.2992731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9727581694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 7.46D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.470652687 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16819 -10.16666 -10.16214 -10.15547 -10.15493 Alpha occ. eigenvalues -- -10.15173 -10.15148 -0.82297 -0.76488 -0.71528 Alpha occ. eigenvalues -- -0.68243 -0.64708 -0.58845 -0.54336 -0.46854 Alpha occ. eigenvalues -- -0.46109 -0.44867 -0.41896 -0.40737 -0.39249 Alpha occ. eigenvalues -- -0.38884 -0.38072 -0.36398 -0.36256 -0.34339 Alpha occ. eigenvalues -- -0.33673 -0.31345 -0.30722 -0.30320 Alpha virt. eigenvalues -- 0.00271 0.01750 0.01967 0.02142 0.04099 Alpha virt. eigenvalues -- 0.04445 0.04684 0.05415 0.05527 0.06943 Alpha virt. eigenvalues -- 0.07384 0.07967 0.08511 0.08910 0.09847 Alpha virt. eigenvalues -- 0.10074 0.10769 0.11621 0.11852 0.12461 Alpha virt. eigenvalues -- 0.13165 0.13692 0.14760 0.16198 0.17107 Alpha virt. eigenvalues -- 0.17374 0.18244 0.18793 0.19473 0.20134 Alpha virt. eigenvalues -- 0.20608 0.21153 0.21866 0.21996 0.23141 Alpha virt. eigenvalues -- 0.23448 0.24309 0.24409 0.24792 0.25222 Alpha virt. eigenvalues -- 0.26283 0.26542 0.26986 0.28184 0.29866 Alpha virt. eigenvalues -- 0.30758 0.31288 0.32515 0.36305 0.36739 Alpha virt. eigenvalues -- 0.39674 0.40216 0.40534 0.42700 0.43272 Alpha virt. eigenvalues -- 0.43860 0.45249 0.47708 0.48373 0.50523 Alpha virt. eigenvalues -- 0.51916 0.52565 0.53630 0.54523 0.54883 Alpha virt. eigenvalues -- 0.55912 0.56163 0.57879 0.59434 0.60613 Alpha virt. eigenvalues -- 0.61105 0.62270 0.62857 0.63343 0.64616 Alpha virt. eigenvalues -- 0.65659 0.66508 0.67827 0.68523 0.69180 Alpha virt. eigenvalues -- 0.69269 0.70606 0.71600 0.73118 0.73752 Alpha virt. eigenvalues -- 0.75052 0.75494 0.75784 0.77172 0.79334 Alpha virt. eigenvalues -- 0.82282 0.84984 0.85448 0.85813 0.88069 Alpha virt. eigenvalues -- 0.90409 0.93477 0.95922 0.98374 0.98872 Alpha virt. eigenvalues -- 1.02565 1.04367 1.05604 1.09735 1.11061 Alpha virt. eigenvalues -- 1.14056 1.15867 1.16439 1.18944 1.19921 Alpha virt. eigenvalues -- 1.21350 1.22572 1.24637 1.25677 1.27747 Alpha virt. eigenvalues -- 1.29602 1.30197 1.30864 1.32628 1.35228 Alpha virt. eigenvalues -- 1.35813 1.39453 1.40396 1.40910 1.44479 Alpha virt. eigenvalues -- 1.46956 1.47634 1.49862 1.50279 1.51664 Alpha virt. eigenvalues -- 1.55539 1.60249 1.61322 1.71256 1.74585 Alpha virt. eigenvalues -- 1.75771 1.80669 1.81421 1.84522 1.86887 Alpha virt. eigenvalues -- 1.87587 1.88452 1.90601 1.93644 1.96612 Alpha virt. eigenvalues -- 1.99394 2.01141 2.05217 2.09898 2.12076 Alpha virt. eigenvalues -- 2.12570 2.17213 2.18843 2.20813 2.21957 Alpha virt. eigenvalues -- 2.24762 2.25367 2.26762 2.29235 2.29942 Alpha virt. eigenvalues -- 2.32889 2.33872 2.36091 2.37120 2.37504 Alpha virt. eigenvalues -- 2.38151 2.38971 2.41084 2.42706 2.43897 Alpha virt. eigenvalues -- 2.44001 2.46007 2.47124 2.51134 2.52215 Alpha virt. eigenvalues -- 2.55809 2.57029 2.63792 2.66007 2.67664 Alpha virt. eigenvalues -- 2.70619 2.70928 2.73246 2.76599 2.77392 Alpha virt. eigenvalues -- 2.79189 2.79879 2.85237 2.86948 2.89405 Alpha virt. eigenvalues -- 2.91165 2.92946 2.96658 3.01049 3.05089 Alpha virt. eigenvalues -- 3.14841 3.18329 3.21530 3.22775 3.25383 Alpha virt. eigenvalues -- 3.26500 3.27475 3.29250 3.32232 3.34704 Alpha virt. eigenvalues -- 3.35117 3.37823 3.40393 3.42311 3.43615 Alpha virt. eigenvalues -- 3.44925 3.47946 3.48560 3.51786 3.53854 Alpha virt. eigenvalues -- 3.56939 3.58939 3.60892 3.61311 3.62607 Alpha virt. eigenvalues -- 3.63484 3.66573 3.67120 3.68852 3.70021 Alpha virt. eigenvalues -- 3.74272 3.76870 3.78749 3.86229 3.92070 Alpha virt. eigenvalues -- 3.96167 3.97495 4.07851 4.10976 4.20929 Alpha virt. eigenvalues -- 4.21034 4.23494 4.24471 4.25245 4.26482 Alpha virt. eigenvalues -- 4.27718 4.29174 4.33954 4.34934 4.40066 Alpha virt. eigenvalues -- 4.46483 4.57092 4.58498 4.62031 23.86348 Alpha virt. eigenvalues -- 23.91875 23.97703 23.99388 24.03906 24.05369 Alpha virt. eigenvalues -- 24.11302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156813 -0.090149 0.185765 -0.059968 0.004129 -0.002935 2 C -0.090149 5.218749 0.060541 0.066623 0.020297 -0.007547 3 C 0.185765 0.060541 5.249735 0.129381 -0.046586 -0.055285 4 C -0.059968 0.066623 0.129381 5.197204 0.399940 0.435858 5 H 0.004129 0.020297 -0.046586 0.399940 0.575756 -0.029776 6 H -0.002935 -0.007547 -0.055285 0.435858 -0.029776 0.576963 7 H -0.007439 -0.002488 -0.042955 0.433920 -0.030165 -0.035990 8 H -0.036647 -0.009131 0.403462 -0.027888 -0.004724 0.007816 9 H -0.023378 -0.034905 0.423214 -0.027877 -0.006379 -0.006681 10 C 0.062719 0.177829 -0.075289 -0.038597 0.002153 -0.000506 11 H -0.042803 -0.011582 -0.023155 0.000498 -0.000084 0.000059 12 H 0.012029 -0.028796 0.000713 -0.006495 0.000007 0.000421 13 H 0.033972 -0.074357 0.014824 0.000786 0.000019 -0.000081 14 H -0.119582 0.492334 -0.080360 -0.000238 -0.000115 0.004283 15 C 0.319468 -0.055696 0.006858 -0.019888 0.000269 -0.000209 16 H -0.006516 -0.037624 0.005059 0.000396 -0.000000 0.000002 17 H -0.016638 -0.026433 -0.004146 -0.001778 0.000004 -0.000031 18 H -0.058803 0.033702 -0.001500 0.000614 -0.000001 0.000001 19 C 0.132257 0.095180 0.002058 0.004948 -0.000428 0.000169 20 H -0.002188 -0.052011 0.006569 -0.001138 0.000000 0.000003 21 H -0.034033 0.021524 0.000882 0.000254 -0.000001 -0.000000 22 H -0.079603 0.044152 -0.010007 0.001653 0.000003 0.000002 23 H 0.454640 -0.091577 -0.010348 0.005671 -0.000116 0.000122 7 8 9 10 11 12 1 C -0.007439 -0.036647 -0.023378 0.062719 -0.042803 0.012029 2 C -0.002488 -0.009131 -0.034905 0.177829 -0.011582 -0.028796 3 C -0.042955 0.403462 0.423214 -0.075289 -0.023155 0.000713 4 C 0.433920 -0.027888 -0.027877 -0.038597 0.000498 -0.006495 5 H -0.030165 -0.004724 -0.006379 0.002153 -0.000084 0.000007 6 H -0.035990 0.007816 -0.006681 -0.000506 0.000059 0.000421 7 H 0.580701 -0.007871 0.008233 -0.010596 0.000279 0.001119 8 H -0.007871 0.604435 -0.041196 0.000861 0.003508 -0.000239 9 H 0.008233 -0.041196 0.609792 0.002113 0.000006 -0.000047 10 C -0.010596 0.000861 0.002113 5.309295 0.443174 0.390479 11 H 0.000279 0.003508 0.000006 0.443174 0.578715 -0.034518 12 H 0.001119 -0.000239 -0.000047 0.390479 -0.034518 0.580567 13 H -0.000076 -0.000129 -0.000356 0.433895 -0.033554 -0.028819 14 H -0.000121 0.009149 -0.004618 -0.027605 0.008818 -0.008155 15 C 0.000031 0.002496 -0.009267 0.022787 0.003839 -0.001898 16 H -0.000001 0.000000 0.000003 -0.003915 0.000078 -0.000108 17 H 0.000010 -0.000031 0.000746 0.006764 0.000004 -0.000010 18 H 0.000000 0.000033 -0.000099 -0.000818 0.000026 0.000029 19 C 0.001496 0.000410 0.009801 -0.152030 -0.000924 0.010614 20 H -0.000004 0.000056 -0.000004 -0.004780 -0.000467 0.000342 21 H 0.000000 -0.000104 -0.000036 0.005713 0.000355 -0.000090 22 H -0.000007 0.000036 0.000064 -0.017849 -0.003318 0.000465 23 H 0.000041 0.003042 0.003950 0.010629 0.000410 -0.000348 13 14 15 16 17 18 1 C 0.033972 -0.119582 0.319468 -0.006516 -0.016638 -0.058803 2 C -0.074357 0.492334 -0.055696 -0.037624 -0.026433 0.033702 3 C 0.014824 -0.080360 0.006858 0.005059 -0.004146 -0.001500 4 C 0.000786 -0.000238 -0.019888 0.000396 -0.001778 0.000614 5 H 0.000019 -0.000115 0.000269 -0.000000 0.000004 -0.000001 6 H -0.000081 0.004283 -0.000209 0.000002 -0.000031 0.000001 7 H -0.000076 -0.000121 0.000031 -0.000001 0.000010 0.000000 8 H -0.000129 0.009149 0.002496 0.000000 -0.000031 0.000033 9 H -0.000356 -0.004618 -0.009267 0.000003 0.000746 -0.000099 10 C 0.433895 -0.027605 0.022787 -0.003915 0.006764 -0.000818 11 H -0.033554 0.008818 0.003839 0.000078 0.000004 0.000026 12 H -0.028819 -0.008155 -0.001898 -0.000108 -0.000010 0.000029 13 H 0.584418 -0.006371 -0.001904 0.000109 0.000023 -0.000126 14 H -0.006371 0.659458 -0.004896 0.002952 0.001336 0.000526 15 C -0.001904 -0.004896 5.226447 0.424296 0.414936 0.416123 16 H 0.000109 0.002952 0.424296 0.565843 -0.033043 -0.033015 17 H 0.000023 0.001336 0.414936 -0.033043 0.570849 -0.028266 18 H -0.000126 0.000526 0.416123 -0.033015 -0.028266 0.575270 19 C -0.026258 0.013352 -0.161162 -0.012895 0.006924 -0.013443 20 H -0.002564 0.000333 -0.013777 0.003980 -0.000214 -0.000298 21 H 0.000511 -0.000354 -0.013892 -0.000248 0.000082 0.002574 22 H -0.001303 -0.000374 0.014340 -0.000167 -0.000413 0.000101 23 H -0.000333 0.007335 -0.056606 0.008669 -0.006469 -0.007716 19 20 21 22 23 1 C 0.132257 -0.002188 -0.034033 -0.079603 0.454640 2 C 0.095180 -0.052011 0.021524 0.044152 -0.091577 3 C 0.002058 0.006569 0.000882 -0.010007 -0.010348 4 C 0.004948 -0.001138 0.000254 0.001653 0.005671 5 H -0.000428 0.000000 -0.000001 0.000003 -0.000116 6 H 0.000169 0.000003 -0.000000 0.000002 0.000122 7 H 0.001496 -0.000004 0.000000 -0.000007 0.000041 8 H 0.000410 0.000056 -0.000104 0.000036 0.003042 9 H 0.009801 -0.000004 -0.000036 0.000064 0.003950 10 C -0.152030 -0.004780 0.005713 -0.017849 0.010629 11 H -0.000924 -0.000467 0.000355 -0.003318 0.000410 12 H 0.010614 0.000342 -0.000090 0.000465 -0.000348 13 H -0.026258 -0.002564 0.000511 -0.001303 -0.000333 14 H 0.013352 0.000333 -0.000354 -0.000374 0.007335 15 C -0.161162 -0.013777 -0.013892 0.014340 -0.056606 16 H -0.012895 0.003980 -0.000248 -0.000167 0.008669 17 H 0.006924 -0.000214 0.000082 -0.000413 -0.006469 18 H -0.013443 -0.000298 0.002574 0.000101 -0.007716 19 C 5.345362 0.435405 0.396917 0.426664 -0.037464 20 H 0.435405 0.580634 -0.034576 -0.033625 0.009116 21 H 0.396917 -0.034576 0.575314 -0.028335 -0.008062 22 H 0.426664 -0.033625 -0.028335 0.586177 -0.006322 23 H -0.037464 0.009116 -0.008062 -0.006322 0.666650 Mulliken charges: 1 1 C 0.218888 2 C 0.291363 3 C -0.139432 4 C -0.493882 5 H 0.115799 6 H 0.113343 7 H 0.111882 8 H 0.092655 9 H 0.096921 10 C -0.536425 11 H 0.110634 12 H 0.112737 13 H 0.107673 14 H 0.052913 15 C -0.512696 16 H 0.116145 17 H 0.115791 18 H 0.115086 19 C -0.476955 20 H 0.109207 21 H 0.115605 22 H 0.107666 23 H 0.055084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273972 2 C 0.344275 3 C 0.050144 4 C -0.152858 10 C -0.205381 15 C -0.165674 19 C -0.144478 Electronic spatial extent (au): = 1072.0900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0366 Y= -0.0820 Z= 0.0751 Tot= 0.1171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0526 YY= -49.4764 ZZ= -49.1472 XY= -0.0065 XZ= 0.2937 YZ= -0.0586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4939 YY= 0.0824 ZZ= 0.4115 XY= -0.0065 XZ= 0.2937 YZ= -0.0586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9539 YYY= -1.7728 ZZZ= -0.0162 XYY= 1.5598 XXY= -0.3456 XXZ= 1.1351 XZZ= 0.0086 YZZ= 0.4585 YYZ= 0.9170 XYZ= 1.3597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.6405 YYYY= -371.4487 ZZZZ= -191.8626 XXXY= 4.2896 XXXZ= 1.2920 YYYX= -1.7737 YYYZ= 1.6671 ZZZX= 1.9505 ZZZY= 0.2342 XXYY= -227.4637 XXZZ= -193.1023 YYZZ= -92.1075 XXYZ= -6.7979 YYXZ= -0.1014 ZZXY= -1.5476 N-N= 3.329727581694D+02 E-N=-1.305172180123D+03 KE= 2.750849621724D+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 0.007281094 -0.005376250 -0.005028509 2 6 -0.008466334 0.003533139 0.004568405 3 6 -0.001229804 0.000679654 0.000179710 4 6 0.000157805 -0.000514047 0.000262117 5 1 0.000038661 -0.000035258 -0.000039100 6 1 -0.000041195 -0.000058283 -0.000186049 7 1 0.000047424 0.000043411 -0.000020773 8 1 0.000346032 -0.000957531 -0.001245241 9 1 -0.000381886 0.000813399 -0.001523462 10 6 -0.001852745 0.001623508 0.007982633 11 1 -0.000607233 0.001157673 0.001595308 12 1 0.000063633 0.000722184 0.000304387 13 1 0.001312280 -0.000458525 0.003364409 14 1 0.000924392 -0.000656909 0.002750214 15 6 0.000876406 -0.001546752 0.000668246 16 1 -0.000898523 -0.000163882 0.001317762 17 1 0.000683655 0.000101767 0.001313019 18 1 -0.000324135 0.000061329 -0.000346034 19 6 0.002078897 -0.000792826 -0.008113724 20 1 0.001270094 0.000109211 -0.001547752 21 1 0.000631065 0.000357857 -0.000233758 22 1 -0.001044382 0.000930894 -0.003227096 23 1 -0.000865199 0.000426236 -0.002794714 ------------------------------------------------------------------- Cartesian Forces: Max 0.008466334 RMS 0.002473729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020291005 RMS 0.004506093 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00298 0.00301 0.00310 Eigenvalues --- 0.00346 0.03079 0.03080 0.03313 0.04715 Eigenvalues --- 0.04715 0.04734 0.04947 0.05000 0.05307 Eigenvalues --- 0.05360 0.05373 0.05375 0.05435 0.05488 Eigenvalues --- 0.05506 0.05516 0.08576 0.12386 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17157 0.17196 0.17578 0.17699 Eigenvalues --- 0.21926 0.27339 0.28445 0.28935 0.28956 Eigenvalues --- 0.29013 0.29263 0.33854 0.33982 0.34211 Eigenvalues --- 0.34367 0.34374 0.34409 0.34424 0.34437 Eigenvalues --- 0.34442 0.34445 0.34452 0.34462 0.34497 Eigenvalues --- 0.34575 0.34576 0.34626 Eigenvectors required to have negative eigenvalues: D4 D5 D6 D1 D7 1 0.33100 0.33100 0.33100 0.33100 0.33100 D2 D8 D3 D9 D33 1 0.33100 0.33100 0.33100 0.33100 0.03939 RFO step: Lambda0=3.568127820D-03 Lambda=-1.39696224D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15117615 RMS(Int)= 0.00625456 Iteration 2 RMS(Cart)= 0.01078119 RMS(Int)= 0.00054557 Iteration 3 RMS(Cart)= 0.00006707 RMS(Int)= 0.00054445 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93606 0.01799 0.00000 0.06262 0.06262 2.99868 R2 2.90094 -0.00260 0.00000 -0.00856 -0.00856 2.89238 R3 2.89976 0.00328 0.00000 0.01079 0.01079 2.91055 R4 2.07361 -0.00007 0.00000 -0.00021 -0.00021 2.07340 R5 2.91175 -0.00201 0.00000 -0.00672 -0.00672 2.90503 R6 2.90139 0.00316 0.00000 0.01043 0.01043 2.91182 R7 2.07578 -0.00022 0.00000 -0.00062 -0.00062 2.07516 R8 2.89458 -0.00012 0.00000 -0.00038 -0.00038 2.89421 R9 2.06975 0.00116 0.00000 0.00325 0.00325 2.07300 R10 2.06703 0.00106 0.00000 0.00297 0.00297 2.07000 R11 2.06499 0.00002 0.00000 0.00006 0.00006 2.06505 R12 2.06716 -0.00006 0.00000 -0.00018 -0.00018 2.06698 R13 2.06368 -0.00006 0.00000 -0.00018 -0.00018 2.06351 R14 2.06646 -0.00160 0.00000 -0.00446 -0.00446 2.06200 R15 2.06286 0.00034 0.00000 0.00095 0.00095 2.06382 R16 2.06598 -0.00254 0.00000 -0.00710 -0.00710 2.05888 R17 2.06573 0.00112 0.00000 0.00311 0.00311 2.06885 R18 2.06371 0.00081 0.00000 0.00226 0.00226 2.06597 R19 2.06557 0.00031 0.00000 0.00085 0.00085 2.06643 R20 2.06590 -0.00155 0.00000 -0.00432 -0.00432 2.06158 R21 2.06586 0.00029 0.00000 0.00081 0.00081 2.06668 R22 2.06621 -0.00242 0.00000 -0.00676 -0.00676 2.05945 A1 1.98891 -0.01276 0.00000 -0.05994 -0.06055 1.92836 A2 1.95970 0.02020 0.00000 0.12629 0.12660 2.08630 A3 1.84568 -0.00105 0.00000 0.00141 0.00039 1.84607 A4 1.92828 -0.00549 0.00000 -0.02156 -0.02076 1.90752 A5 1.87008 0.00472 0.00000 -0.01451 -0.01589 1.85419 A6 1.86247 -0.00575 0.00000 -0.03693 -0.03853 1.82395 A7 1.98228 -0.01317 0.00000 -0.06002 -0.06087 1.92141 A8 1.94327 0.02029 0.00000 0.12789 0.12828 2.07155 A9 1.84658 -0.00094 0.00000 0.00181 0.00085 1.84743 A10 1.94795 -0.00513 0.00000 -0.01908 -0.01841 1.92954 A11 1.86776 0.00466 0.00000 -0.01693 -0.01834 1.84943 A12 1.86765 -0.00586 0.00000 -0.03881 -0.04042 1.82723 A13 1.99380 0.00142 0.00000 0.00677 0.00678 2.00058 A14 1.90877 -0.00073 0.00000 -0.00493 -0.00498 1.90380 A15 1.90959 -0.00152 0.00000 -0.01229 -0.01232 1.89727 A16 1.90510 -0.00001 0.00000 0.00427 0.00427 1.90937 A17 1.88928 0.00058 0.00000 0.00707 0.00710 1.89637 A18 1.85193 0.00019 0.00000 -0.00135 -0.00143 1.85051 A19 1.93583 -0.00004 0.00000 -0.00016 -0.00016 1.93568 A20 1.93852 -0.00026 0.00000 -0.00160 -0.00160 1.93692 A21 1.95731 0.00008 0.00000 0.00051 0.00051 1.95782 A22 1.87743 0.00014 0.00000 0.00075 0.00075 1.87818 A23 1.87271 0.00000 0.00000 0.00022 0.00022 1.87293 A24 1.87853 0.00008 0.00000 0.00036 0.00036 1.87889 A25 1.94734 0.00102 0.00000 0.00855 0.00838 1.95572 A26 1.94839 -0.00203 0.00000 -0.01705 -0.01700 1.93139 A27 1.93725 0.00287 0.00000 0.01920 0.01908 1.95633 A28 1.87380 -0.00016 0.00000 -0.00589 -0.00589 1.86792 A29 1.88008 -0.00063 0.00000 0.00651 0.00621 1.88629 A30 1.87342 -0.00121 0.00000 -0.01207 -0.01198 1.86145 A31 1.94665 -0.00098 0.00000 -0.00703 -0.00709 1.93956 A32 1.95777 -0.00162 0.00000 -0.01086 -0.01090 1.94687 A33 1.92656 0.00103 0.00000 0.00882 0.00884 1.93540 A34 1.88241 0.00068 0.00000 -0.00131 -0.00142 1.88099 A35 1.87252 0.00038 0.00000 0.00509 0.00511 1.87762 A36 1.87427 0.00064 0.00000 0.00624 0.00627 1.88053 A37 1.95366 0.00084 0.00000 0.00747 0.00731 1.96097 A38 1.93246 -0.00195 0.00000 -0.01657 -0.01652 1.91594 A39 1.94313 0.00291 0.00000 0.01950 0.01939 1.96252 A40 1.87042 -0.00012 0.00000 -0.00574 -0.00574 1.86468 A41 1.88105 -0.00064 0.00000 0.00613 0.00584 1.88689 A42 1.87974 -0.00120 0.00000 -0.01188 -0.01178 1.86795 D1 -2.04937 0.00001 0.00000 0.16188 0.16102 -1.88835 D2 2.01714 0.00071 0.00000 0.12945 0.13007 2.14721 D3 -0.00586 -0.00204 0.00000 0.10994 0.10885 0.10299 D4 2.02467 0.00098 0.00000 0.13370 0.13434 2.15901 D5 -0.19200 0.00168 0.00000 0.10128 0.10338 -0.08861 D6 -2.21500 -0.00106 0.00000 0.08176 0.08217 -2.13283 D7 -0.00000 -0.00189 0.00000 0.11218 0.11116 0.11116 D8 -2.21667 -0.00119 0.00000 0.07975 0.08021 -2.13646 D9 2.04352 -0.00393 0.00000 0.06024 0.05899 2.10251 D10 -1.17050 -0.00536 0.00000 -0.03353 -0.03308 -1.20358 D11 0.94333 -0.00632 0.00000 -0.04792 -0.04740 0.89593 D12 3.03274 -0.00588 0.00000 -0.04119 -0.04071 2.99203 D13 1.05494 0.00715 0.00000 0.07162 0.07149 1.12643 D14 -3.11441 0.00619 0.00000 0.05723 0.05718 -3.05724 D15 -1.02500 0.00664 0.00000 0.06396 0.06387 -0.96114 D16 3.07744 0.00010 0.00000 0.00821 0.00778 3.08522 D17 -1.09192 -0.00086 0.00000 -0.00618 -0.00654 -1.09845 D18 0.99749 -0.00042 0.00000 0.00055 0.00015 0.99765 D19 1.17159 -0.00296 0.00000 -0.00405 -0.00315 1.16843 D20 -3.02577 -0.00387 0.00000 -0.01759 -0.01673 -3.04250 D21 -0.93513 -0.00476 0.00000 -0.03075 -0.03002 -0.96515 D22 -1.06984 0.00252 0.00000 -0.00699 -0.00707 -1.07691 D23 1.01600 0.00161 0.00000 -0.02053 -0.02065 0.99534 D24 3.10663 0.00071 0.00000 -0.03369 -0.03394 3.07269 D25 -3.09708 0.00300 0.00000 0.04220 0.04160 -3.05548 D26 -1.01124 0.00209 0.00000 0.02867 0.02802 -0.98323 D27 1.07939 0.00120 0.00000 0.01550 0.01473 1.09412 D28 2.87039 -0.00570 0.00000 -0.01600 -0.01541 2.85499 D29 -1.27201 -0.00527 0.00000 -0.00940 -0.00883 -1.28084 D30 0.74956 -0.00630 0.00000 -0.02068 -0.02005 0.72950 D31 -1.19857 0.00687 0.00000 0.09331 0.09314 -1.10544 D32 0.94221 0.00731 0.00000 0.09990 0.09971 1.04192 D33 2.96378 0.00627 0.00000 0.08862 0.08849 3.05227 D34 0.83926 -0.00018 0.00000 0.02609 0.02565 0.86491 D35 2.98005 0.00025 0.00000 0.03269 0.03223 3.01227 D36 -1.28157 -0.00078 0.00000 0.02141 0.02100 -1.26057 D37 1.17658 -0.00301 0.00000 -0.00462 -0.00358 1.17300 D38 -3.00988 -0.00391 0.00000 -0.01799 -0.01700 -3.02688 D39 -0.92052 -0.00485 0.00000 -0.03170 -0.03084 -0.95136 D40 -1.05868 0.00241 0.00000 -0.01203 -0.01217 -1.07086 D41 1.03804 0.00151 0.00000 -0.02540 -0.02560 1.01244 D42 3.12741 0.00057 0.00000 -0.03911 -0.03944 3.08797 D43 -3.09659 0.00309 0.00000 0.04191 0.04125 -3.05534 D44 -0.99986 0.00218 0.00000 0.02854 0.02783 -0.97204 D45 1.08950 0.00124 0.00000 0.01483 0.01399 1.10349 D46 -3.09787 0.00023 0.00000 0.00313 0.00313 -3.09474 D47 -1.01094 0.00021 0.00000 0.00291 0.00291 -1.00803 D48 1.09184 0.00019 0.00000 0.00261 0.00261 1.09445 D49 1.04253 0.00018 0.00000 0.00155 0.00155 1.04408 D50 3.12946 0.00017 0.00000 0.00134 0.00133 3.13079 D51 -1.05095 0.00015 0.00000 0.00104 0.00103 -1.04991 D52 -0.96588 -0.00034 0.00000 -0.00290 -0.00289 -0.96877 D53 1.12105 -0.00036 0.00000 -0.00311 -0.00311 1.11794 D54 -3.05936 -0.00038 0.00000 -0.00342 -0.00341 -3.06277 Item Value Threshold Converged? Maximum Force 0.020291 0.000450 NO RMS Force 0.004506 0.000300 NO Maximum Displacement 0.562946 0.001800 NO RMS Displacement 0.154024 0.001200 NO Predicted change in Energy=-6.923512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020008 -0.093311 -0.009084 2 6 0 -0.064389 -0.082881 1.577097 3 6 0 1.360357 0.023759 2.144491 4 6 0 1.431333 0.436070 3.617789 5 1 0 2.469083 0.539021 3.944345 6 1 0 0.936530 1.398060 3.779467 7 1 0 0.955301 -0.295554 4.273911 8 1 0 1.872771 -0.936805 2.009866 9 1 0 1.921885 0.752075 1.549396 10 6 0 -0.854105 -1.189523 2.302330 11 1 0 -0.395183 -2.171213 2.174594 12 1 0 -0.895349 -0.993093 3.375854 13 1 0 -1.885384 -1.250839 1.956290 14 1 0 -0.571500 0.850113 1.856816 15 6 0 -0.548454 1.229757 -0.568478 16 1 0 -1.624534 1.330325 -0.393846 17 1 0 -0.053621 2.087656 -0.105468 18 1 0 -0.381795 1.291203 -1.647460 19 6 0 -0.660715 -1.263383 -0.778907 20 1 0 -1.745936 -1.287078 -0.669858 21 1 0 -0.451855 -1.161692 -1.847589 22 1 0 -0.267742 -2.231045 -0.467634 23 1 0 1.042968 -0.137111 -0.277410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586835 0.000000 3 C 2.560664 1.537274 0.000000 4 C 3.942187 2.582812 1.531549 0.000000 5 H 4.714342 3.522657 2.175832 1.092778 0.000000 6 H 4.182376 2.836453 2.177494 1.093798 1.764611 7 H 4.397291 2.890986 2.190995 1.091960 1.759735 8 H 2.893140 2.160802 1.096985 2.159877 2.505167 9 H 2.629541 2.154809 1.095397 2.149127 2.465887 10 C 2.690731 1.540867 2.529981 3.097775 4.089946 11 H 3.037578 2.197170 2.810823 3.495268 4.322200 12 H 3.610212 2.180483 2.763775 2.741257 3.740316 13 H 2.946555 2.196346 3.492113 4.075150 5.110513 14 H 2.162354 1.098126 2.120775 2.698851 3.701311 15 C 1.530583 2.561411 3.529617 4.698332 5.472497 16 H 2.179284 2.883715 4.130356 5.121642 6.016956 17 H 2.183354 2.746337 3.364717 4.335374 5.016303 18 H 2.175326 3.519463 4.361239 5.633963 6.321517 19 C 1.540195 2.701841 3.779911 5.157106 5.945873 20 H 2.200120 3.053931 4.391801 5.607869 6.510906 21 H 2.169800 3.611432 4.541598 5.997466 6.706028 22 H 2.200352 2.972690 3.815501 5.166337 5.884645 23 H 1.097195 2.160643 2.447901 3.956253 4.507125 6 7 8 9 10 6 H 0.000000 7 H 1.764414 0.000000 8 H 3.075651 2.525639 0.000000 9 H 2.522189 3.074864 1.751216 0.000000 10 C 3.476190 2.821393 2.754134 3.470278 0.000000 11 H 4.133859 3.122344 2.587376 3.782233 1.091165 12 H 3.039129 2.172089 3.087326 3.783962 1.092126 13 H 4.278299 3.788591 3.771633 4.321171 1.089514 14 H 2.504194 3.079938 3.031660 2.514177 2.106766 15 C 4.597623 5.294958 4.147792 3.288791 3.766680 16 H 4.896956 5.575569 4.811325 4.085052 3.769954 17 H 4.068005 5.086902 4.163291 2.902581 4.144655 18 H 5.585781 6.274413 4.839744 3.977121 4.688062 19 C 5.514821 5.392510 3.781860 4.019065 3.088184 20 H 5.848255 5.720197 4.516487 4.747225 3.104639 21 H 6.335907 6.340587 4.509371 4.564718 4.169462 22 H 5.714766 5.265378 3.520634 4.214485 3.016834 23 H 4.338932 4.554922 2.561195 2.213677 3.370685 11 12 13 14 15 11 H 0.000000 12 H 1.755322 0.000000 13 H 1.765062 1.749789 0.000000 14 H 3.043104 2.410345 2.479956 0.000000 15 C 4.372017 4.540832 3.783542 2.454937 0.000000 16 H 4.513197 4.487829 3.500512 2.530803 1.094787 17 H 4.842862 4.724312 4.330329 2.377030 1.093265 18 H 5.157189 5.542150 4.659374 3.537019 1.093505 19 C 3.101263 4.170149 2.996877 3.379624 2.504521 20 H 3.270648 4.144600 2.630097 3.511548 2.789032 21 H 4.147325 5.244947 4.066011 4.217143 2.713758 22 H 2.645976 4.086418 3.074569 3.871547 3.473632 23 H 3.495450 4.223283 3.847733 2.852374 2.117940 16 17 18 19 20 16 H 0.000000 17 H 1.767620 0.000000 18 H 1.765639 1.766289 0.000000 19 C 2.793660 3.471533 2.712579 0.000000 20 H 2.634714 3.817236 3.076380 1.090944 0.000000 21 H 3.114273 3.708347 2.462043 1.093638 1.754257 22 H 3.811782 4.339146 3.716346 1.089812 1.765510 23 H 3.046718 2.486294 2.438661 2.102979 3.042109 21 22 23 21 H 0.000000 22 H 1.755474 0.000000 23 H 2.397859 2.477642 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137062 -0.293952 0.281379 2 6 0 0.294794 0.114095 -0.267558 3 6 0 1.392230 -0.450289 0.649129 4 6 0 2.793272 -0.468607 0.030751 5 1 0 3.515031 -0.923355 0.713710 6 1 0 2.804420 -1.048444 -0.896642 7 1 0 3.154176 0.535346 -0.202065 8 1 0 1.412962 0.127505 1.581384 9 1 0 1.121199 -1.472927 0.933117 10 6 0 0.568610 1.595662 -0.590445 11 1 0 0.572785 2.216558 0.306835 12 1 0 1.545426 1.712534 -1.064692 13 1 0 -0.165658 2.006646 -1.282531 14 1 0 0.406958 -0.405689 -1.228353 15 6 0 -1.774801 -1.353130 -0.620903 16 1 0 -2.040954 -0.932502 -1.595989 17 1 0 -1.097644 -2.193856 -0.793722 18 1 0 -2.689566 -1.748944 -0.171137 19 6 0 -2.173263 0.803252 0.589003 20 1 0 -2.511031 1.319065 -0.311002 21 1 0 -3.059068 0.356947 1.049660 22 1 0 -1.793625 1.550568 1.285482 23 1 0 -0.958094 -0.781636 1.247801 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7842426 1.4962124 1.2700384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2205425686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 9.51D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999516 -0.023560 0.020336 0.000350 Ang= -3.57 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.471778893 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0053 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 0.004783292 -0.003592823 0.000403636 2 6 -0.005336821 0.002603329 -0.000448865 3 6 0.001892119 0.000262527 0.000834984 4 6 0.000898896 -0.000307428 -0.000175841 5 1 -0.000032716 0.000084097 -0.000041939 6 1 -0.000093283 0.000136002 0.000025420 7 1 0.000577887 0.000249326 0.000040971 8 1 0.000168140 -0.000094464 -0.000598316 9 1 -0.000028639 0.000136817 0.000412585 10 6 0.001011101 -0.000544592 -0.006452174 11 1 0.000521983 -0.001990824 -0.001348009 12 1 0.000269405 0.000834035 -0.001063523 13 1 -0.001394411 -0.000421338 -0.001898056 14 1 0.000349663 0.000372365 -0.001490626 15 6 -0.000734912 0.001826029 -0.000022447 16 1 -0.000003749 0.000103903 0.000442166 17 1 -0.000154929 0.000138612 -0.000021020 18 1 -0.000227057 0.000388909 0.000000849 19 6 -0.001187954 0.000427671 0.006243087 20 1 -0.001999492 -0.000343853 0.001437573 21 1 0.000569662 0.000900514 0.000667819 22 1 0.000176313 -0.001468461 0.001641666 23 1 -0.000024499 0.000299646 0.001410061 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452174 RMS 0.001687311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012231679 RMS 0.002722144 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02147 0.00238 0.00300 0.00302 0.00310 Eigenvalues --- 0.00346 0.03073 0.03310 0.03624 0.04688 Eigenvalues --- 0.04711 0.04733 0.04960 0.05246 0.05301 Eigenvalues --- 0.05367 0.05375 0.05414 0.05488 0.05505 Eigenvalues --- 0.05516 0.05572 0.08572 0.12387 0.15975 Eigenvalues --- 0.15993 0.15995 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.17084 0.17147 0.17618 0.21639 Eigenvalues --- 0.22573 0.28298 0.28669 0.28949 0.28987 Eigenvalues --- 0.29263 0.30469 0.33854 0.33983 0.34211 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34440 Eigenvalues --- 0.34445 0.34452 0.34462 0.34497 0.34573 Eigenvalues --- 0.34575 0.34603 0.34702 Eigenvectors required to have negative eigenvalues: D1 D4 D2 D7 D3 1 -0.34069 -0.33362 -0.32575 -0.32267 -0.31900 D5 D6 D8 D9 D29 1 -0.31868 -0.31193 -0.30773 -0.30098 -0.09758 RFO step: Lambda0=4.045301314D-04 Lambda=-3.62822344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06427060 RMS(Int)= 0.00095935 Iteration 2 RMS(Cart)= 0.00181714 RMS(Int)= 0.00013103 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00013103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99868 -0.01216 0.00000 -0.02528 -0.02528 2.97341 R2 2.89238 0.00236 0.00000 0.00472 0.00472 2.89710 R3 2.91055 -0.00361 0.00000 -0.00724 -0.00724 2.90331 R4 2.07340 -0.00038 0.00000 -0.00068 -0.00068 2.07272 R5 2.90503 0.00335 0.00000 0.00691 0.00691 2.91194 R6 2.91182 -0.00375 0.00000 -0.00755 -0.00755 2.90427 R7 2.07516 -0.00022 0.00000 -0.00041 -0.00041 2.07475 R8 2.89421 -0.00004 0.00000 -0.00009 -0.00009 2.89412 R9 2.07300 0.00023 0.00000 0.00047 0.00047 2.07347 R10 2.07000 -0.00015 0.00000 -0.00021 -0.00021 2.06979 R11 2.06505 -0.00004 0.00000 -0.00006 -0.00006 2.06499 R12 2.06698 0.00017 0.00000 0.00029 0.00029 2.06726 R13 2.06351 -0.00039 0.00000 -0.00069 -0.00069 2.06282 R14 2.06200 0.00217 0.00000 0.00371 0.00371 2.06571 R15 2.06382 -0.00091 0.00000 -0.00155 -0.00155 2.06226 R16 2.05888 0.00195 0.00000 0.00327 0.00327 2.06216 R17 2.06885 0.00008 0.00000 0.00020 0.00020 2.06905 R18 2.06597 0.00003 0.00000 0.00009 0.00009 2.06606 R19 2.06643 -0.00001 0.00000 -0.00001 -0.00001 2.06642 R20 2.06158 0.00214 0.00000 0.00366 0.00366 2.06524 R21 2.06668 -0.00046 0.00000 -0.00079 -0.00079 2.06589 R22 2.05945 0.00184 0.00000 0.00309 0.00309 2.06253 A1 1.92836 0.00304 0.00000 0.00044 0.00014 1.92849 A2 2.08630 -0.01129 0.00000 -0.04574 -0.04563 2.04067 A3 1.84607 0.00233 0.00000 0.01132 0.01156 1.85764 A4 1.90752 0.00557 0.00000 0.01116 0.01058 1.91810 A5 1.85419 -0.00202 0.00000 0.00916 0.00891 1.86310 A6 1.82395 0.00293 0.00000 0.02089 0.02089 1.84484 A7 1.92141 0.00291 0.00000 -0.00054 -0.00073 1.92068 A8 2.07155 -0.01223 0.00000 -0.04892 -0.04877 2.02278 A9 1.84743 0.00258 0.00000 0.01010 0.01036 1.85779 A10 1.92954 0.00673 0.00000 0.01627 0.01562 1.94517 A11 1.84943 -0.00232 0.00000 0.00880 0.00848 1.85791 A12 1.82723 0.00290 0.00000 0.02143 0.02133 1.84855 A13 2.00058 0.00306 0.00000 0.00947 0.00946 2.01005 A14 1.90380 -0.00100 0.00000 -0.00114 -0.00118 1.90262 A15 1.89727 -0.00087 0.00000 -0.00420 -0.00419 1.89308 A16 1.90937 -0.00059 0.00000 0.00170 0.00168 1.91105 A17 1.89637 -0.00120 0.00000 -0.00443 -0.00442 1.89195 A18 1.85051 0.00040 0.00000 -0.00233 -0.00234 1.84817 A19 1.93568 -0.00014 0.00000 -0.00098 -0.00098 1.93470 A20 1.93692 -0.00004 0.00000 -0.00004 -0.00004 1.93688 A21 1.95782 0.00047 0.00000 0.00202 0.00202 1.95984 A22 1.87818 -0.00000 0.00000 -0.00050 -0.00050 1.87767 A23 1.87293 -0.00024 0.00000 -0.00118 -0.00118 1.87175 A24 1.87889 -0.00007 0.00000 0.00059 0.00059 1.87948 A25 1.95572 -0.00015 0.00000 -0.00043 -0.00044 1.95528 A26 1.93139 -0.00088 0.00000 -0.00251 -0.00251 1.92888 A27 1.95633 -0.00085 0.00000 -0.00358 -0.00358 1.95274 A28 1.86792 0.00105 0.00000 0.00580 0.00580 1.87372 A29 1.88629 -0.00011 0.00000 -0.00267 -0.00268 1.88361 A30 1.86145 0.00109 0.00000 0.00401 0.00401 1.86545 A31 1.93956 -0.00035 0.00000 -0.00213 -0.00213 1.93743 A32 1.94687 0.00013 0.00000 -0.00046 -0.00046 1.94640 A33 1.93540 0.00073 0.00000 0.00411 0.00411 1.93950 A34 1.88099 -0.00016 0.00000 -0.00267 -0.00268 1.87831 A35 1.87762 -0.00007 0.00000 0.00094 0.00094 1.87857 A36 1.88053 -0.00031 0.00000 0.00015 0.00015 1.88068 A37 1.96097 -0.00042 0.00000 -0.00175 -0.00175 1.95921 A38 1.91594 -0.00116 0.00000 -0.00369 -0.00369 1.91225 A39 1.96252 -0.00052 0.00000 -0.00194 -0.00194 1.96058 A40 1.86468 0.00119 0.00000 0.00553 0.00553 1.87021 A41 1.88689 -0.00007 0.00000 -0.00221 -0.00222 1.88467 A42 1.86795 0.00116 0.00000 0.00478 0.00478 1.87273 D1 -1.88835 0.00101 0.00000 -0.08169 -0.08133 -1.96969 D2 2.14721 -0.00058 0.00000 -0.06041 -0.06042 2.08679 D3 0.10299 0.00105 0.00000 -0.06636 -0.06623 0.03676 D4 2.15901 0.00011 0.00000 -0.05653 -0.05648 2.10253 D5 -0.08861 -0.00148 0.00000 -0.03524 -0.03556 -0.12418 D6 -2.13283 0.00015 0.00000 -0.04120 -0.04138 -2.17421 D7 0.11116 0.00137 0.00000 -0.06465 -0.06445 0.04670 D8 -2.13646 -0.00022 0.00000 -0.04336 -0.04354 -2.18000 D9 2.10251 0.00141 0.00000 -0.04932 -0.04935 2.05315 D10 -1.20358 0.00398 0.00000 0.03912 0.03925 -1.16433 D11 0.89593 0.00363 0.00000 0.03395 0.03408 0.93001 D12 2.99203 0.00381 0.00000 0.03662 0.03675 3.02878 D13 1.12643 -0.00407 0.00000 -0.01310 -0.01323 1.11320 D14 -3.05724 -0.00443 0.00000 -0.01827 -0.01840 -3.07564 D15 -0.96114 -0.00424 0.00000 -0.01560 -0.01573 -0.97687 D16 3.08522 0.00085 0.00000 0.02067 0.02067 3.10589 D17 -1.09845 0.00050 0.00000 0.01550 0.01550 -1.08295 D18 0.99765 0.00069 0.00000 0.01817 0.01817 1.01582 D19 1.16843 0.00001 0.00000 -0.01599 -0.01588 1.15255 D20 -3.04250 0.00046 0.00000 -0.01262 -0.01251 -3.05501 D21 -0.96515 0.00081 0.00000 -0.01033 -0.01022 -0.97537 D22 -1.07691 0.00015 0.00000 0.01336 0.01339 -1.06352 D23 0.99534 0.00060 0.00000 0.01673 0.01676 1.01210 D24 3.07269 0.00094 0.00000 0.01903 0.01905 3.09174 D25 -3.05548 -0.00140 0.00000 -0.01225 -0.01239 -3.06787 D26 -0.98323 -0.00095 0.00000 -0.00888 -0.00902 -0.99225 D27 1.09412 -0.00061 0.00000 -0.00659 -0.00673 1.08739 D28 2.85499 0.00376 0.00000 0.03993 0.04006 2.89504 D29 -1.28084 0.00440 0.00000 0.04801 0.04814 -1.23270 D30 0.72950 0.00387 0.00000 0.04235 0.04249 0.77200 D31 -1.10544 -0.00473 0.00000 -0.01351 -0.01365 -1.11909 D32 1.04192 -0.00409 0.00000 -0.00543 -0.00557 1.03636 D33 3.05227 -0.00462 0.00000 -0.01108 -0.01122 3.04105 D34 0.86491 0.00059 0.00000 0.02376 0.02376 0.88867 D35 3.01227 0.00123 0.00000 0.03184 0.03184 3.04412 D36 -1.26057 0.00070 0.00000 0.02618 0.02619 -1.23438 D37 1.17300 0.00006 0.00000 -0.00915 -0.00906 1.16394 D38 -3.02688 0.00070 0.00000 -0.00379 -0.00370 -3.03059 D39 -0.95136 0.00093 0.00000 -0.00275 -0.00267 -0.95403 D40 -1.07086 0.00029 0.00000 0.02020 0.02030 -1.05056 D41 1.01244 0.00093 0.00000 0.02556 0.02565 1.03810 D42 3.08797 0.00116 0.00000 0.02660 0.02669 3.11465 D43 -3.05534 -0.00158 0.00000 -0.00858 -0.00875 -3.06409 D44 -0.97204 -0.00094 0.00000 -0.00322 -0.00339 -0.97543 D45 1.10349 -0.00070 0.00000 -0.00218 -0.00236 1.10113 D46 -3.09474 0.00024 0.00000 0.01219 0.01220 -3.08254 D47 -1.00803 0.00012 0.00000 0.01089 0.01090 -0.99713 D48 1.09445 0.00032 0.00000 0.01300 0.01301 1.10746 D49 1.04408 -0.00018 0.00000 0.00559 0.00559 1.04967 D50 3.13079 -0.00031 0.00000 0.00430 0.00429 3.13508 D51 -1.04991 -0.00010 0.00000 0.00641 0.00640 -1.04351 D52 -0.96877 0.00031 0.00000 0.00989 0.00988 -0.95889 D53 1.11794 0.00018 0.00000 0.00859 0.00859 1.12653 D54 -3.06277 0.00039 0.00000 0.01070 0.01070 -3.05207 Item Value Threshold Converged? Maximum Force 0.012232 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.217133 0.001800 NO RMS Displacement 0.064662 0.001200 NO Predicted change in Energy=-1.674594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000575 -0.064264 -0.003712 2 6 0 -0.057255 -0.037345 1.568495 3 6 0 1.369363 0.025975 2.147477 4 6 0 1.454213 0.395069 3.631415 5 1 0 2.495375 0.477998 3.952659 6 1 0 0.971362 1.357665 3.823745 7 1 0 0.976493 -0.349279 4.271190 8 1 0 1.865808 -0.938258 1.981006 9 1 0 1.943845 0.761919 1.574754 10 6 0 -0.883111 -1.152205 2.229573 11 1 0 -0.434556 -2.137902 2.080823 12 1 0 -0.956464 -0.986966 3.305797 13 1 0 -1.903357 -1.185859 1.843852 14 1 0 -0.547421 0.905145 1.845722 15 6 0 -0.587035 1.227818 -0.584162 16 1 0 -1.661048 1.296518 -0.382753 17 1 0 -0.112131 2.113062 -0.152720 18 1 0 -0.449877 1.270712 -1.668178 19 6 0 -0.625629 -1.281931 -0.701578 20 1 0 -1.708373 -1.329063 -0.560776 21 1 0 -0.442742 -1.220974 -1.777668 22 1 0 -0.199118 -2.224082 -0.352732 23 1 0 1.061894 -0.079240 -0.275719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573459 0.000000 3 C 2.551958 1.540931 0.000000 4 C 3.942277 2.593677 1.531504 0.000000 5 H 4.709214 3.530685 2.175066 1.092746 0.000000 6 H 4.197139 2.844338 2.177539 1.093949 1.764383 7 H 4.394393 2.910412 2.192105 1.091597 1.758651 8 H 2.861181 2.163326 1.097231 2.161255 2.507899 9 H 2.637216 2.154823 1.095287 2.145734 2.457484 10 C 2.636294 1.536871 2.543322 3.134055 4.128045 11 H 2.972137 2.194806 2.817965 3.519620 4.351000 12 H 3.566224 2.174529 2.788769 2.797751 3.805226 13 H 2.879592 2.191574 3.503060 4.119223 5.154060 14 H 2.158519 1.097910 2.130272 2.730461 3.725621 15 C 1.533080 2.552497 3.568441 4.757232 5.535904 16 H 2.180039 2.856346 4.147256 5.160524 6.061487 17 H 2.185268 2.754967 3.441171 4.441240 5.130951 18 H 2.180476 3.513007 4.406611 5.698947 6.395054 19 C 1.536366 2.650524 3.715875 5.090472 5.873665 20 H 2.196955 2.988063 4.317780 5.527120 6.427135 21 H 2.163425 3.570208 4.499485 5.955520 6.660007 22 H 2.196827 2.914285 3.711325 5.046473 5.753080 23 H 1.096838 2.157632 2.444890 3.955323 4.499396 6 7 8 9 10 6 H 0.000000 7 H 1.764622 0.000000 8 H 3.076846 2.526405 0.000000 9 H 2.521625 3.072670 1.749781 0.000000 10 C 3.504269 2.875937 2.768413 3.476253 0.000000 11 H 4.151309 3.160370 2.596301 3.784423 1.093127 12 H 3.079298 2.252765 3.118119 3.803538 1.091303 13 H 4.318970 3.858157 3.779778 4.320558 1.091246 14 H 2.534572 3.127106 3.039755 2.510049 2.119603 15 C 4.677083 5.339129 4.157934 3.359068 3.697199 16 H 4.962655 5.596825 4.797946 4.136772 3.664107 17 H 4.190090 5.178726 4.216110 3.006125 4.114814 18 H 5.673508 6.319414 4.853708 4.062681 4.609846 19 C 5.476897 5.307077 3.677176 3.995148 2.945297 20 H 5.798579 5.613945 4.403198 4.719258 2.915199 21 H 6.326523 6.273975 4.420063 4.567975 4.031952 22 H 5.625113 5.126169 3.370993 4.150145 2.878380 23 H 4.344939 4.555722 2.544995 2.215770 3.348251 11 12 13 14 15 11 H 0.000000 12 H 1.760001 0.000000 13 H 1.766329 1.753126 0.000000 14 H 3.054201 2.424710 2.492160 0.000000 15 C 4.295750 4.491495 3.667941 2.451535 0.000000 16 H 4.400991 4.395013 3.343453 2.521792 1.094892 17 H 4.812833 4.720637 4.251784 2.375355 1.093313 18 H 5.066940 5.485815 4.525671 3.534211 1.093500 19 C 2.917353 4.031813 2.849743 3.358297 2.512791 20 H 3.042182 3.953832 2.416767 3.482919 2.792058 21 H 3.965952 5.114714 3.905130 4.202416 2.727978 22 H 2.446436 3.935590 2.967713 3.840127 3.481330 23 H 3.468536 4.210107 3.809187 2.838912 2.126618 16 17 18 19 20 16 H 0.000000 17 H 1.766013 0.000000 18 H 1.766329 1.766420 0.000000 19 C 2.796809 3.477198 2.735176 0.000000 20 H 2.632034 3.816113 3.093377 1.092878 0.000000 21 H 3.125352 3.723648 2.494100 1.093222 1.759072 22 H 3.812186 4.342625 3.742574 1.091446 1.766973 23 H 3.052634 2.489909 2.459016 2.115551 3.052490 21 22 23 21 H 0.000000 22 H 1.759552 0.000000 23 H 2.413159 2.489264 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118664 -0.322253 0.300406 2 6 0 0.286982 0.072978 -0.285875 3 6 0 1.408117 -0.442005 0.637334 4 6 0 2.812746 -0.426688 0.027181 5 1 0 3.541174 -0.859901 0.716972 6 1 0 2.844618 -1.011112 -0.897026 7 1 0 3.151082 0.584192 -0.207839 8 1 0 1.405265 0.144567 1.564611 9 1 0 1.170292 -1.469792 0.931864 10 6 0 0.478155 1.559267 -0.627010 11 1 0 0.470250 2.189277 0.266270 12 1 0 1.434800 1.716735 -1.127986 13 1 0 -0.297201 1.924551 -1.302441 14 1 0 0.391704 -0.469540 -1.234617 15 6 0 -1.811759 -1.343362 -0.609150 16 1 0 -2.070193 -0.896961 -1.574927 17 1 0 -1.170196 -2.206773 -0.804731 18 1 0 -2.736588 -1.710946 -0.156031 19 6 0 -2.084259 0.827219 0.627150 20 1 0 -2.408262 1.362895 -0.268648 21 1 0 -2.981848 0.426509 1.105584 22 1 0 -1.646894 1.553585 1.314434 23 1 0 -0.925911 -0.828221 1.254290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8067235 1.5071591 1.2886864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3442291062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.75D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 0.004484 -0.007583 -0.001725 Ang= 1.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.473951730 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 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 0.001331405 -0.000908608 -0.000086103 2 6 -0.001243965 0.000534597 0.000114543 3 6 0.000484150 0.000108062 0.001133898 4 6 0.000132084 -0.000360569 -0.000388221 5 1 0.000016750 0.000077710 -0.000063132 6 1 -0.000072836 0.000021579 0.000052136 7 1 -0.000040632 -0.000132285 0.000097627 8 1 -0.000119986 -0.000042834 -0.000326551 9 1 -0.000206895 0.000187889 -0.000010142 10 6 0.000740263 0.000334679 -0.001787444 11 1 0.000105553 -0.000270391 -0.000563268 12 1 -0.000029611 0.000071382 0.000131358 13 1 -0.000228940 -0.000134536 -0.000674047 14 1 0.000390528 -0.000249333 -0.000276647 15 6 -0.000326363 0.000436845 -0.000787437 16 1 0.000048402 -0.000057933 0.000219403 17 1 0.000140105 -0.000094092 0.000016723 18 1 -0.000250866 0.000271662 -0.000101447 19 6 -0.000161230 0.000481119 0.001793422 20 1 -0.000266543 -0.000021001 0.000622107 21 1 0.000019981 -0.000045082 0.000026355 22 1 -0.000025228 -0.000306791 0.000553547 23 1 -0.000436124 0.000097931 0.000303319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793422 RMS 0.000502194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034643 RMS 0.000862669 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02324 0.00278 0.00299 0.00310 0.00335 Eigenvalues --- 0.00631 0.03075 0.03311 0.03466 0.04713 Eigenvalues --- 0.04730 0.04783 0.04965 0.05261 0.05294 Eigenvalues --- 0.05369 0.05377 0.05416 0.05486 0.05496 Eigenvalues --- 0.05508 0.05515 0.08554 0.12386 0.15942 Eigenvalues --- 0.15995 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16034 0.17154 0.17273 0.17633 0.21177 Eigenvalues --- 0.22008 0.28250 0.28646 0.28947 0.28985 Eigenvalues --- 0.29258 0.29573 0.33851 0.33979 0.34211 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34440 Eigenvalues --- 0.34444 0.34452 0.34462 0.34497 0.34543 Eigenvalues --- 0.34575 0.34583 0.34650 Eigenvectors required to have negative eigenvalues: D4 D5 D1 D2 D6 1 -0.29654 -0.29466 -0.28570 -0.28382 -0.27036 D7 D8 D3 D9 D29 1 -0.26545 -0.26357 -0.25952 -0.23927 -0.19528 RFO step: Lambda0=4.545691401D-05 Lambda=-7.92089971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06643176 RMS(Int)= 0.00111619 Iteration 2 RMS(Cart)= 0.00199527 RMS(Int)= 0.00005093 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97341 -0.00255 0.00000 -0.00611 -0.00611 2.96729 R2 2.89710 0.00087 0.00000 0.00364 0.00364 2.90074 R3 2.90331 -0.00127 0.00000 -0.00521 -0.00521 2.89810 R4 2.07272 -0.00050 0.00000 -0.00258 -0.00258 2.07014 R5 2.91194 0.00036 0.00000 -0.00068 -0.00068 2.91126 R6 2.90427 -0.00156 0.00000 -0.00707 -0.00707 2.89719 R7 2.07475 -0.00046 0.00000 -0.00248 -0.00248 2.07227 R8 2.89412 -0.00039 0.00000 -0.00255 -0.00255 2.89157 R9 2.07347 0.00003 0.00000 0.00003 0.00003 2.07349 R10 2.06979 0.00002 0.00000 0.00026 0.00026 2.07005 R11 2.06499 0.00000 0.00000 0.00005 0.00005 2.06504 R12 2.06726 0.00006 0.00000 0.00021 0.00021 2.06748 R13 2.06282 0.00016 0.00000 0.00123 0.00123 2.06405 R14 2.06571 0.00036 0.00000 0.00039 0.00039 2.06610 R15 2.06226 0.00014 0.00000 0.00150 0.00150 2.06376 R16 2.06216 0.00046 0.00000 0.00108 0.00108 2.06323 R17 2.06905 -0.00001 0.00000 -0.00011 -0.00011 2.06893 R18 2.06606 -0.00001 0.00000 -0.00006 -0.00006 2.06600 R19 2.06642 0.00008 0.00000 0.00047 0.00047 2.06688 R20 2.06524 0.00035 0.00000 0.00032 0.00032 2.06556 R21 2.06589 -0.00003 0.00000 0.00021 0.00021 2.06610 R22 2.06253 0.00043 0.00000 0.00102 0.00102 2.06356 A1 1.92849 0.00167 0.00000 0.01084 0.01065 1.93914 A2 2.04067 -0.00403 0.00000 -0.03315 -0.03309 2.00758 A3 1.85764 0.00084 0.00000 0.01157 0.01152 1.86916 A4 1.91810 0.00149 0.00000 0.00255 0.00250 1.92060 A5 1.86310 -0.00085 0.00000 0.00412 0.00399 1.86709 A6 1.84484 0.00103 0.00000 0.00728 0.00734 1.85218 A7 1.92068 0.00182 0.00000 0.01292 0.01268 1.93336 A8 2.02278 -0.00393 0.00000 -0.02984 -0.02977 1.99301 A9 1.85779 0.00084 0.00000 0.01449 0.01443 1.87222 A10 1.94517 0.00128 0.00000 -0.00225 -0.00225 1.94291 A11 1.85791 -0.00088 0.00000 0.00237 0.00222 1.86013 A12 1.84855 0.00100 0.00000 0.00538 0.00550 1.85405 A13 2.01005 0.00044 0.00000 -0.00033 -0.00033 2.00971 A14 1.90262 -0.00026 0.00000 -0.00491 -0.00491 1.89771 A15 1.89308 -0.00030 0.00000 -0.00216 -0.00217 1.89091 A16 1.91105 -0.00007 0.00000 -0.00096 -0.00097 1.91008 A17 1.89195 0.00006 0.00000 0.00628 0.00628 1.89824 A18 1.84817 0.00011 0.00000 0.00241 0.00240 1.85057 A19 1.93470 -0.00007 0.00000 -0.00043 -0.00043 1.93428 A20 1.93688 0.00005 0.00000 0.00054 0.00054 1.93742 A21 1.95984 0.00000 0.00000 -0.00082 -0.00082 1.95902 A22 1.87767 -0.00000 0.00000 0.00013 0.00013 1.87780 A23 1.87175 0.00004 0.00000 0.00122 0.00122 1.87296 A24 1.87948 -0.00002 0.00000 -0.00059 -0.00059 1.87889 A25 1.95528 -0.00037 0.00000 -0.00552 -0.00554 1.94974 A26 1.92888 0.00022 0.00000 0.00649 0.00649 1.93538 A27 1.95274 -0.00038 0.00000 -0.00393 -0.00395 1.94879 A28 1.87372 0.00027 0.00000 0.00335 0.00336 1.87708 A29 1.88361 0.00004 0.00000 -0.00375 -0.00379 1.87982 A30 1.86545 0.00026 0.00000 0.00387 0.00388 1.86933 A31 1.93743 -0.00029 0.00000 -0.00356 -0.00357 1.93386 A32 1.94640 -0.00028 0.00000 -0.00435 -0.00436 1.94204 A33 1.93950 0.00063 0.00000 0.00757 0.00757 1.94708 A34 1.87831 0.00015 0.00000 0.00019 0.00017 1.87848 A35 1.87857 -0.00010 0.00000 0.00008 0.00009 1.87865 A36 1.88068 -0.00012 0.00000 0.00010 0.00011 1.88079 A37 1.95921 -0.00048 0.00000 -0.00636 -0.00638 1.95283 A38 1.91225 0.00029 0.00000 0.00804 0.00805 1.92030 A39 1.96058 -0.00025 0.00000 -0.00325 -0.00328 1.95730 A40 1.87021 0.00028 0.00000 0.00368 0.00370 1.87391 A41 1.88467 0.00004 0.00000 -0.00401 -0.00406 1.88061 A42 1.87273 0.00017 0.00000 0.00248 0.00248 1.87521 D1 -1.96969 -0.00003 0.00000 -0.07572 -0.07582 -2.04551 D2 2.08679 -0.00016 0.00000 -0.05926 -0.05931 2.02748 D3 0.03676 0.00029 0.00000 -0.05872 -0.05867 -0.02190 D4 2.10253 -0.00023 0.00000 -0.06119 -0.06128 2.04125 D5 -0.12418 -0.00036 0.00000 -0.04473 -0.04477 -0.16894 D6 -2.17421 0.00009 0.00000 -0.04419 -0.04412 -2.21833 D7 0.04670 0.00028 0.00000 -0.05896 -0.05897 -0.01227 D8 -2.18000 0.00015 0.00000 -0.04250 -0.04246 -2.22246 D9 2.05315 0.00060 0.00000 -0.04196 -0.04181 2.01134 D10 -1.16433 0.00158 0.00000 0.03325 0.03329 -1.13105 D11 0.93001 0.00139 0.00000 0.02816 0.02821 0.95822 D12 3.02878 0.00148 0.00000 0.03049 0.03054 3.05932 D13 1.11320 -0.00127 0.00000 -0.00023 -0.00028 1.11293 D14 -3.07564 -0.00146 0.00000 -0.00532 -0.00536 -3.08099 D15 -0.97687 -0.00137 0.00000 -0.00298 -0.00303 -0.97989 D16 3.10589 0.00021 0.00000 0.01175 0.01174 3.11763 D17 -1.08295 0.00002 0.00000 0.00665 0.00666 -1.07629 D18 1.01582 0.00011 0.00000 0.00899 0.00899 1.02481 D19 1.15255 0.00005 0.00000 -0.00905 -0.00898 1.14357 D20 -3.05501 0.00029 0.00000 -0.00312 -0.00308 -3.05809 D21 -0.97537 0.00054 0.00000 0.00330 0.00334 -0.97203 D22 -1.06352 -0.00027 0.00000 0.00117 0.00113 -1.06239 D23 1.01210 -0.00002 0.00000 0.00710 0.00704 1.01914 D24 3.09174 0.00022 0.00000 0.01353 0.01346 3.10520 D25 -3.06787 -0.00053 0.00000 -0.00869 -0.00867 -3.07654 D26 -0.99225 -0.00028 0.00000 -0.00276 -0.00276 -0.99501 D27 1.08739 -0.00004 0.00000 0.00366 0.00365 1.09105 D28 2.89504 0.00163 0.00000 0.07412 0.07415 2.96920 D29 -1.23270 0.00165 0.00000 0.06872 0.06876 -1.16393 D30 0.77200 0.00148 0.00000 0.06782 0.06786 0.83986 D31 -1.11909 -0.00112 0.00000 0.04281 0.04276 -1.07632 D32 1.03636 -0.00110 0.00000 0.03742 0.03738 1.07373 D33 3.04105 -0.00127 0.00000 0.03652 0.03648 3.07753 D34 0.88867 0.00022 0.00000 0.04943 0.04943 0.93810 D35 3.04412 0.00024 0.00000 0.04403 0.04404 3.08815 D36 -1.23438 0.00007 0.00000 0.04313 0.04314 -1.19124 D37 1.16394 0.00006 0.00000 -0.01637 -0.01629 1.14765 D38 -3.03059 0.00031 0.00000 -0.01137 -0.01131 -3.04190 D39 -0.95403 0.00055 0.00000 -0.00473 -0.00468 -0.95871 D40 -1.05056 -0.00028 0.00000 -0.00694 -0.00702 -1.05757 D41 1.03810 -0.00003 0.00000 -0.00195 -0.00204 1.03606 D42 3.11465 0.00020 0.00000 0.00469 0.00459 3.11925 D43 -3.06409 -0.00046 0.00000 -0.01169 -0.01165 -3.07574 D44 -0.97543 -0.00020 0.00000 -0.00670 -0.00668 -0.98211 D45 1.10113 0.00003 0.00000 -0.00006 -0.00005 1.10108 D46 -3.08254 0.00004 0.00000 -0.00585 -0.00585 -3.08839 D47 -0.99713 0.00002 0.00000 -0.00561 -0.00561 -1.00274 D48 1.10746 0.00003 0.00000 -0.00655 -0.00655 1.10091 D49 1.04967 0.00011 0.00000 0.00166 0.00166 1.05133 D50 3.13508 0.00010 0.00000 0.00190 0.00190 3.13698 D51 -1.04351 0.00011 0.00000 0.00096 0.00096 -1.04256 D52 -0.95889 -0.00001 0.00000 -0.00412 -0.00412 -0.96300 D53 1.12653 -0.00002 0.00000 -0.00388 -0.00388 1.12265 D54 -3.05207 -0.00002 0.00000 -0.00482 -0.00482 -3.05689 Item Value Threshold Converged? Maximum Force 0.004035 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.189977 0.001800 NO RMS Displacement 0.066541 0.001200 NO Predicted change in Energy=-3.965350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011720 -0.033540 -0.011175 2 6 0 -0.039312 0.014942 1.557471 3 6 0 1.382573 0.040307 2.149893 4 6 0 1.456385 0.325042 3.651509 5 1 0 2.495279 0.380022 3.985912 6 1 0 0.980182 1.279840 3.893510 7 1 0 0.964804 -0.449811 4.243926 8 1 0 1.870709 -0.918736 1.935636 9 1 0 1.964079 0.801177 1.618028 10 6 0 -0.888291 -1.092253 2.192953 11 1 0 -0.455647 -2.081800 2.022665 12 1 0 -0.969273 -0.949641 3.272665 13 1 0 -1.904207 -1.100736 1.793071 14 1 0 -0.512376 0.963453 1.838655 15 6 0 -0.630760 1.218600 -0.624044 16 1 0 -1.700235 1.259417 -0.393358 17 1 0 -0.172683 2.131129 -0.233253 18 1 0 -0.525766 1.232350 -1.712653 19 6 0 -0.590707 -1.295333 -0.641185 20 1 0 -1.667323 -1.364339 -0.465454 21 1 0 -0.436810 -1.283421 -1.723566 22 1 0 -0.131232 -2.207689 -0.255274 23 1 0 1.068550 -0.024470 -0.299418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570224 0.000000 3 C 2.560255 1.540573 0.000000 4 C 3.953592 2.591962 1.530154 0.000000 5 H 4.723960 3.529130 2.173588 1.092772 0.000000 6 H 4.231956 2.845420 2.176824 1.094062 1.764576 7 H 4.380357 2.905389 2.190826 1.092249 1.759986 8 H 2.833635 2.159385 1.097245 2.159367 2.506091 9 H 2.676333 2.153000 1.095424 2.149303 2.463010 10 C 2.605585 1.533129 2.537985 3.103806 4.102540 11 H 2.924090 2.187708 2.810440 3.478776 4.315422 12 H 3.547561 2.176497 2.787794 2.766253 3.778869 13 H 2.839892 2.185882 3.497459 4.096365 5.133875 14 H 2.165766 1.096598 2.130705 2.751368 3.741269 15 C 1.535005 2.560782 3.624446 4.840967 5.632674 16 H 2.179126 2.848353 4.178285 5.215195 6.128106 17 H 2.183830 2.775378 3.531252 4.583360 5.290156 18 H 2.187783 3.523128 4.470122 5.790195 6.505906 19 C 1.533608 2.618195 3.669861 5.024283 5.808627 20 H 2.190110 2.940248 4.256164 5.436997 6.339141 21 H 2.166949 3.550909 4.479520 5.921382 6.630409 22 H 2.192474 2.869596 3.623523 4.919167 5.619828 23 H 1.095471 2.162625 2.470209 3.985273 4.534669 6 7 8 9 10 6 H 0.000000 7 H 1.764857 0.000000 8 H 3.075718 2.523639 0.000000 9 H 2.524875 3.075526 1.751484 0.000000 10 C 3.465531 2.837812 2.776400 3.471546 0.000000 11 H 4.106371 3.100817 2.602349 3.785546 1.093335 12 H 3.025956 2.221223 3.139124 3.795753 1.092096 13 H 4.289369 3.829048 3.781988 4.314111 1.091816 14 H 2.559348 3.156692 3.038279 2.491554 2.119615 15 C 4.796580 5.387629 4.168634 3.454608 3.652648 16 H 5.055916 5.615006 4.787505 4.205099 3.588679 17 H 4.368520 5.291527 4.263943 3.124382 4.097410 18 H 5.805101 6.366498 4.866239 4.180751 4.559492 19 C 5.446344 5.196039 3.583350 4.003289 2.856945 20 H 5.744696 5.471993 4.299007 4.713538 2.783532 21 H 6.334802 6.186306 4.341359 4.612599 3.947088 22 H 5.532676 4.953204 3.235622 4.117385 2.794844 23 H 4.392002 4.564390 2.537448 2.271622 3.343845 11 12 13 14 15 11 H 0.000000 12 H 1.762979 0.000000 13 H 1.764518 1.756738 0.000000 14 H 3.051335 2.434146 2.490010 0.000000 15 C 4.234190 4.472158 3.583773 2.478709 0.000000 16 H 4.306959 4.342115 3.223725 2.545680 1.094833 17 H 4.787275 4.734676 4.189167 2.402428 1.093280 18 H 4.994107 5.459961 4.430970 3.561499 1.093747 19 C 2.780803 3.947282 2.772860 3.355273 2.514310 20 H 2.858958 3.825281 2.286161 3.472958 2.787685 21 H 3.830406 5.035598 3.814887 4.212312 2.739831 22 H 2.304365 3.838144 2.926517 3.819156 3.482093 23 H 3.456566 4.215263 3.791324 2.836666 2.130319 16 17 18 19 20 16 H 0.000000 17 H 1.766050 0.000000 18 H 1.766536 1.766662 0.000000 19 C 2.796287 3.475888 2.746169 0.000000 20 H 2.624953 3.808696 3.098621 1.093045 0.000000 21 H 3.135558 3.734963 2.517367 1.093333 1.761692 22 H 3.808105 4.339072 3.756791 1.091988 1.764934 23 H 3.053418 2.488301 2.473595 2.117789 3.050871 21 22 23 21 H 0.000000 22 H 1.761684 0.000000 23 H 2.424719 2.491559 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119874 -0.333675 0.312892 2 6 0 0.283918 0.017879 -0.296519 3 6 0 1.417520 -0.467135 0.627101 4 6 0 2.822937 -0.390915 0.026797 5 1 0 3.563459 -0.800500 0.718185 6 1 0 2.884352 -0.965715 -0.902076 7 1 0 3.121232 0.635384 -0.198451 8 1 0 1.386086 0.112895 1.557973 9 1 0 1.211188 -1.505009 0.910291 10 6 0 0.457379 1.496485 -0.662743 11 1 0 0.441293 2.137154 0.223071 12 1 0 1.409139 1.662465 -1.171935 13 1 0 -0.330924 1.840149 -1.335451 14 1 0 0.381921 -0.543461 -1.233440 15 6 0 -1.890757 -1.300605 -0.596519 16 1 0 -2.127304 -0.827649 -1.555173 17 1 0 -1.305182 -2.199662 -0.806423 18 1 0 -2.833798 -1.615520 -0.140685 19 6 0 -1.997937 0.875070 0.659152 20 1 0 -2.292062 1.433981 -0.232955 21 1 0 -2.914941 0.542484 1.152979 22 1 0 -1.494887 1.568894 1.335899 23 1 0 -0.938684 -0.858515 1.257227 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8767461 1.5025835 1.3003942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1952048343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.48D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 0.004365 -0.005988 0.006066 Ang= 1.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474155581 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0052 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 -0.000228473 0.000151498 -0.000421766 2 6 -0.000277446 -0.000267620 0.000654900 3 6 0.000106390 -0.000693490 -0.000628362 4 6 0.000187418 0.000080655 0.000095340 5 1 -0.000046227 0.000122279 -0.000001912 6 1 -0.000051233 0.000024748 0.000119776 7 1 0.000442617 0.000236833 -0.000178754 8 1 0.000259056 0.000074657 -0.000211628 9 1 0.000107987 0.000057556 0.000123157 10 6 -0.001036226 -0.000278124 0.001169490 11 1 -0.000161375 0.000055399 0.000488282 12 1 -0.000267490 -0.000004470 -0.000583282 13 1 0.000010228 -0.000087843 0.000427262 14 1 0.000157787 0.000751268 -0.000708469 15 6 -0.000093089 -0.000021633 0.000773789 16 1 -0.000020528 0.000138728 0.000027288 17 1 0.000003576 0.000091617 -0.000051983 18 1 0.000032913 -0.000318323 0.000215335 19 6 0.000107315 -0.000589758 -0.001057532 20 1 0.000185166 -0.000085221 -0.000409020 21 1 0.000056384 0.000052884 0.000095483 22 1 0.000009574 0.000010335 -0.000439886 23 1 0.000515676 0.000498026 0.000502493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169490 RMS 0.000383808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750615 RMS 0.000664485 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01972 0.00230 0.00304 0.00316 0.00341 Eigenvalues --- 0.00447 0.03077 0.03338 0.03743 0.04715 Eigenvalues --- 0.04731 0.04783 0.04973 0.05286 0.05347 Eigenvalues --- 0.05370 0.05382 0.05449 0.05490 0.05505 Eigenvalues --- 0.05515 0.05685 0.08558 0.12387 0.15939 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16041 0.17166 0.17212 0.17654 0.21793 Eigenvalues --- 0.22746 0.28317 0.28739 0.28956 0.28988 Eigenvalues --- 0.29263 0.30491 0.33857 0.33985 0.34210 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34441 Eigenvalues --- 0.34445 0.34452 0.34463 0.34497 0.34573 Eigenvalues --- 0.34579 0.34606 0.34688 Eigenvectors required to have negative eigenvalues: D5 D4 D2 D1 D6 1 -0.33453 -0.33282 -0.32113 -0.31942 -0.31287 D8 D7 D3 D9 D35 1 -0.30631 -0.30460 -0.29948 -0.28465 -0.11181 RFO step: Lambda0=4.703314222D-05 Lambda=-3.77522237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03112320 RMS(Int)= 0.00058923 Iteration 2 RMS(Cart)= 0.00067768 RMS(Int)= 0.00003591 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96729 0.00078 0.00000 -0.00415 -0.00415 2.96314 R2 2.90074 -0.00044 0.00000 0.00015 0.00015 2.90089 R3 2.89810 0.00111 0.00000 0.00217 0.00217 2.90027 R4 2.07014 0.00037 0.00000 0.00057 0.00057 2.07071 R5 2.91126 0.00067 0.00000 0.00500 0.00500 2.91626 R6 2.89719 0.00166 0.00000 0.00434 0.00434 2.90154 R7 2.07227 0.00040 0.00000 0.00082 0.00082 2.07309 R8 2.89157 0.00015 0.00000 -0.00018 -0.00018 2.89140 R9 2.07349 0.00009 0.00000 0.00051 0.00051 2.07401 R10 2.07005 0.00004 0.00000 0.00019 0.00019 2.07025 R11 2.06504 -0.00004 0.00000 -0.00017 -0.00017 2.06487 R12 2.06748 0.00007 0.00000 0.00046 0.00046 2.06793 R13 2.06405 -0.00046 0.00000 -0.00177 -0.00177 2.06228 R14 2.06610 -0.00019 0.00000 0.00020 0.00020 2.06631 R15 2.06376 -0.00056 0.00000 -0.00230 -0.00230 2.06147 R16 2.06323 -0.00017 0.00000 0.00047 0.00047 2.06370 R17 2.06893 0.00003 0.00000 0.00013 0.00013 2.06907 R18 2.06600 0.00006 0.00000 0.00025 0.00025 2.06625 R19 2.06688 -0.00022 0.00000 -0.00079 -0.00079 2.06609 R20 2.06556 -0.00024 0.00000 -0.00007 -0.00007 2.06549 R21 2.06610 -0.00009 0.00000 -0.00050 -0.00050 2.06560 R22 2.06356 -0.00016 0.00000 0.00042 0.00042 2.06398 A1 1.93914 -0.00166 0.00000 -0.00668 -0.00674 1.93240 A2 2.00758 0.00275 0.00000 0.00823 0.00825 2.01583 A3 1.86916 -0.00067 0.00000 -0.00974 -0.00977 1.85939 A4 1.92060 -0.00059 0.00000 0.00594 0.00594 1.92654 A5 1.86709 0.00073 0.00000 -0.00074 -0.00080 1.86629 A6 1.85218 -0.00063 0.00000 0.00230 0.00232 1.85450 A7 1.93336 -0.00258 0.00000 -0.01522 -0.01533 1.91803 A8 1.99301 0.00250 0.00000 0.00602 0.00611 1.99912 A9 1.87222 -0.00049 0.00000 -0.01382 -0.01388 1.85835 A10 1.94291 0.00058 0.00000 0.01721 0.01722 1.96013 A11 1.86013 0.00076 0.00000 0.00089 0.00065 1.86078 A12 1.85405 -0.00081 0.00000 0.00417 0.00415 1.85821 A13 2.00971 0.00107 0.00000 0.01060 0.01057 2.02028 A14 1.89771 -0.00016 0.00000 0.00240 0.00232 1.90003 A15 1.89091 -0.00035 0.00000 -0.00752 -0.00749 1.88343 A16 1.91008 -0.00019 0.00000 0.00366 0.00359 1.91367 A17 1.89824 -0.00051 0.00000 -0.00711 -0.00708 1.89116 A18 1.85057 0.00007 0.00000 -0.00325 -0.00324 1.84732 A19 1.93428 -0.00002 0.00000 -0.00118 -0.00118 1.93309 A20 1.93742 0.00014 0.00000 0.00199 0.00199 1.93942 A21 1.95902 0.00008 0.00000 0.00107 0.00107 1.96009 A22 1.87780 -0.00009 0.00000 -0.00123 -0.00123 1.87657 A23 1.87296 -0.00009 0.00000 -0.00144 -0.00144 1.87152 A24 1.87889 -0.00004 0.00000 0.00063 0.00063 1.87952 A25 1.94974 0.00048 0.00000 0.00379 0.00379 1.95353 A26 1.93538 -0.00008 0.00000 -0.00049 -0.00049 1.93488 A27 1.94879 0.00036 0.00000 0.00111 0.00111 1.94990 A28 1.87708 -0.00024 0.00000 -0.00007 -0.00008 1.87701 A29 1.87982 -0.00020 0.00000 -0.00087 -0.00087 1.87894 A30 1.86933 -0.00036 0.00000 -0.00383 -0.00383 1.86550 A31 1.93386 0.00021 0.00000 0.00062 0.00062 1.93448 A32 1.94204 0.00017 0.00000 0.00050 0.00050 1.94254 A33 1.94708 -0.00049 0.00000 -0.00183 -0.00183 1.94524 A34 1.87848 -0.00012 0.00000 -0.00034 -0.00034 1.87815 A35 1.87865 0.00010 0.00000 0.00032 0.00032 1.87898 A36 1.88079 0.00014 0.00000 0.00078 0.00078 1.88157 A37 1.95283 0.00041 0.00000 0.00229 0.00229 1.95512 A38 1.92030 -0.00034 0.00000 -0.00296 -0.00296 1.91734 A39 1.95730 0.00035 0.00000 0.00228 0.00228 1.95958 A40 1.87391 -0.00015 0.00000 -0.00035 -0.00035 1.87356 A41 1.88061 -0.00014 0.00000 0.00028 0.00027 1.88088 A42 1.87521 -0.00017 0.00000 -0.00175 -0.00174 1.87347 D1 -2.04551 0.00032 0.00000 0.01439 0.01430 -2.03121 D2 2.02748 -0.00031 0.00000 -0.00107 -0.00109 2.02639 D3 -0.02190 -0.00043 0.00000 -0.00054 -0.00050 -0.02241 D4 2.04125 0.00030 0.00000 0.00527 0.00520 2.04646 D5 -0.16894 -0.00032 0.00000 -0.01019 -0.01019 -0.17913 D6 -2.21833 -0.00045 0.00000 -0.00966 -0.00960 -2.22792 D7 -0.01227 -0.00008 0.00000 0.00423 0.00419 -0.00808 D8 -2.22246 -0.00071 0.00000 -0.01123 -0.01120 -2.23366 D9 2.01134 -0.00083 0.00000 -0.01070 -0.01061 2.00073 D10 -1.13105 -0.00105 0.00000 0.01207 0.01208 -1.11897 D11 0.95822 -0.00095 0.00000 0.01239 0.01239 0.97062 D12 3.05932 -0.00099 0.00000 0.01247 0.01247 3.07179 D13 1.11293 0.00084 0.00000 0.02243 0.02242 1.13535 D14 -3.08099 0.00094 0.00000 0.02275 0.02274 -3.05825 D15 -0.97989 0.00090 0.00000 0.02283 0.02282 -0.95707 D16 3.11763 0.00021 0.00000 0.02774 0.02775 -3.13781 D17 -1.07629 0.00030 0.00000 0.02806 0.02806 -1.04823 D18 1.02481 0.00027 0.00000 0.02814 0.02814 1.05295 D19 1.14357 -0.00013 0.00000 0.00615 0.00616 1.14973 D20 -3.05809 -0.00028 0.00000 0.00522 0.00523 -3.05286 D21 -0.97203 -0.00050 0.00000 0.00250 0.00251 -0.96952 D22 -1.06239 0.00044 0.00000 0.00365 0.00363 -1.05875 D23 1.01914 0.00028 0.00000 0.00272 0.00270 1.02184 D24 3.10520 0.00007 0.00000 0.00000 -0.00002 3.10518 D25 -3.07654 0.00020 0.00000 0.00034 0.00035 -3.07619 D26 -0.99501 0.00005 0.00000 -0.00059 -0.00058 -0.99559 D27 1.09105 -0.00017 0.00000 -0.00330 -0.00330 1.08775 D28 2.96920 -0.00128 0.00000 0.02382 0.02384 2.99303 D29 -1.16393 -0.00090 0.00000 0.03806 0.03810 -1.12583 D30 0.83986 -0.00108 0.00000 0.03153 0.03156 0.87143 D31 -1.07632 0.00045 0.00000 0.03334 0.03328 -1.04305 D32 1.07373 0.00083 0.00000 0.04758 0.04754 1.12128 D33 3.07753 0.00065 0.00000 0.04104 0.04101 3.11853 D34 0.93810 0.00022 0.00000 0.04768 0.04768 0.98577 D35 3.08815 0.00060 0.00000 0.06192 0.06194 -3.13309 D36 -1.19124 0.00042 0.00000 0.05538 0.05540 -1.13583 D37 1.14765 -0.00022 0.00000 0.03221 0.03224 1.17989 D38 -3.04190 -0.00027 0.00000 0.03432 0.03435 -3.00755 D39 -0.95871 -0.00054 0.00000 0.02989 0.02992 -0.92878 D40 -1.05757 0.00078 0.00000 0.03355 0.03352 -1.02405 D41 1.03606 0.00074 0.00000 0.03567 0.03564 1.07170 D42 3.11925 0.00046 0.00000 0.03124 0.03121 -3.13273 D43 -3.07574 0.00005 0.00000 0.02133 0.02132 -3.05442 D44 -0.98211 0.00001 0.00000 0.02344 0.02344 -0.95867 D45 1.10108 -0.00027 0.00000 0.01902 0.01901 1.12009 D46 -3.08839 0.00025 0.00000 0.03309 0.03311 -3.05528 D47 -1.00274 0.00022 0.00000 0.03208 0.03209 -0.97065 D48 1.10091 0.00032 0.00000 0.03502 0.03504 1.13595 D49 1.05133 -0.00016 0.00000 0.01938 0.01937 1.07070 D50 3.13698 -0.00019 0.00000 0.01837 0.01835 -3.12785 D51 -1.04256 -0.00008 0.00000 0.02131 0.02130 -1.02126 D52 -0.96300 0.00014 0.00000 0.02519 0.02519 -0.93781 D53 1.12265 0.00011 0.00000 0.02418 0.02418 1.14682 D54 -3.05689 0.00021 0.00000 0.02712 0.02712 -3.02977 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.135407 0.001800 NO RMS Displacement 0.031160 0.001200 NO Predicted change in Energy=-1.719555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009067 -0.041405 -0.004836 2 6 0 -0.053502 0.013403 1.560982 3 6 0 1.375392 0.051529 2.142642 4 6 0 1.473930 0.310260 3.647447 5 1 0 2.517585 0.407308 3.956192 6 1 0 0.961452 1.237178 3.922562 7 1 0 1.036458 -0.497812 4.236175 8 1 0 1.884177 -0.889103 1.895881 9 1 0 1.930959 0.838059 1.620249 10 6 0 -0.915257 -1.082960 2.203558 11 1 0 -0.476347 -2.075985 2.073639 12 1 0 -1.027687 -0.910720 3.274872 13 1 0 -1.921087 -1.107264 1.778917 14 1 0 -0.523365 0.970208 1.820278 15 6 0 -0.622395 1.216311 -0.617931 16 1 0 -1.690200 1.270574 -0.382007 17 1 0 -0.151918 2.125059 -0.232727 18 1 0 -0.522512 1.223821 -1.706660 19 6 0 -0.583310 -1.303762 -0.645945 20 1 0 -1.662609 -1.375284 -0.488889 21 1 0 -0.411388 -1.287650 -1.725289 22 1 0 -0.128701 -2.217736 -0.257477 23 1 0 1.070917 -0.029515 -0.275123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568026 0.000000 3 C 2.546988 1.543217 0.000000 4 C 3.950780 2.602788 1.530061 0.000000 5 H 4.709963 3.535913 2.172590 1.092684 0.000000 6 H 4.238663 2.846895 2.178353 1.094303 1.763906 7 H 4.387484 2.933600 2.190783 1.091312 1.758229 8 H 2.801314 2.163626 1.097516 2.162119 2.515307 9 H 2.666088 2.149803 1.095527 2.144056 2.446693 10 C 2.610789 1.535428 2.556922 3.119951 4.132437 11 H 2.948763 2.192523 2.821349 3.460435 4.321386 12 H 3.547824 2.177259 2.825359 2.808504 3.843221 13 H 2.836076 2.188896 3.513100 4.126369 5.170712 14 H 2.153576 1.097033 2.133816 2.786264 3.758505 15 C 1.535082 2.553094 3.601199 4.838280 5.606832 16 H 2.179691 2.834513 4.154248 5.212525 6.104970 17 H 2.184357 2.772394 3.503510 4.581772 5.255850 18 H 2.186224 3.516045 4.448982 5.786781 6.478949 19 C 1.534756 2.624147 3.667362 5.026979 5.807149 20 H 2.192725 2.952906 4.264997 5.457858 6.356918 21 H 2.165610 3.552521 4.466193 5.913885 6.612942 22 H 2.195274 2.879311 3.629385 4.920124 5.625717 23 H 1.095774 2.153472 2.438209 3.957830 4.493071 6 7 8 9 10 6 H 0.000000 7 H 1.764701 0.000000 8 H 3.078949 2.519665 0.000000 9 H 2.529799 3.070464 1.749643 0.000000 10 C 3.443843 2.878041 2.822956 3.483032 0.000000 11 H 4.057441 3.075023 2.648086 3.806880 1.093443 12 H 2.998273 2.314150 3.221961 3.814392 1.090880 13 H 4.289598 3.893150 3.813307 4.318300 1.092064 14 H 2.587576 3.228728 3.042863 2.466005 2.125085 15 C 4.808854 5.408544 4.127339 3.416452 3.651468 16 H 5.055856 5.647075 4.757011 4.160396 3.581174 17 H 4.392534 5.316275 4.214479 3.070549 4.099947 18 H 5.821552 6.380572 4.820260 4.151706 4.556895 19 C 5.451047 5.206563 3.566695 4.005569 2.877257 20 H 5.759475 5.511909 4.301533 4.718165 2.809494 21 H 6.337008 6.185398 4.305965 4.604113 3.966311 22 H 5.531508 4.950620 3.233248 4.135933 2.821892 23 H 4.386006 4.535669 2.472558 2.254948 3.346415 11 12 13 14 15 11 H 0.000000 12 H 1.762038 0.000000 13 H 1.764243 1.753474 0.000000 14 H 3.057073 2.430653 2.504242 0.000000 15 C 4.255007 4.454485 3.581966 2.452598 0.000000 16 H 4.324707 4.309260 3.221338 2.510335 1.094903 17 H 4.803473 4.720824 4.198165 2.384635 1.093414 18 H 5.018118 5.443081 4.420319 3.536045 1.093328 19 C 2.829117 3.965445 2.776367 3.355114 2.520532 20 H 2.909424 3.845106 2.298172 3.483026 2.795543 21 H 3.880405 5.052080 3.819842 4.204939 2.746013 22 H 2.361154 3.872202 2.931330 3.825678 3.488028 23 H 3.478325 4.217004 3.785857 2.816361 2.130002 16 17 18 19 20 16 H 0.000000 17 H 1.765996 0.000000 18 H 1.766462 1.766932 0.000000 19 C 2.814618 3.480469 2.741804 0.000000 20 H 2.648160 3.821022 3.088387 1.093008 0.000000 21 H 3.159791 3.733852 2.513997 1.093070 1.761226 22 H 3.823884 4.342928 3.754935 1.092212 1.765262 23 H 3.053756 2.477764 2.481767 2.120774 3.054333 21 22 23 21 H 0.000000 22 H 1.760524 0.000000 23 H 2.425513 2.495537 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115143 -0.333293 0.307697 2 6 0 0.280988 0.029659 -0.306949 3 6 0 1.409070 -0.484862 0.611865 4 6 0 2.826556 -0.383722 0.044774 5 1 0 3.548330 -0.847840 0.721230 6 1 0 2.902841 -0.895169 -0.919644 7 1 0 3.140777 0.650902 -0.102810 8 1 0 1.356333 0.047008 1.570445 9 1 0 1.203534 -1.536164 0.841425 10 6 0 0.453260 1.512281 -0.667078 11 1 0 0.474837 2.148602 0.221881 12 1 0 1.385343 1.674349 -1.210194 13 1 0 -0.354489 1.868552 -1.309897 14 1 0 0.362132 -0.530138 -1.246908 15 6 0 -1.879315 -1.296493 -0.611414 16 1 0 -2.110508 -0.819574 -1.569491 17 1 0 -1.292014 -2.194410 -0.822072 18 1 0 -2.824381 -1.612965 -0.161902 19 6 0 -2.001470 0.861376 0.685413 20 1 0 -2.314646 1.432917 -0.192042 21 1 0 -2.907443 0.508302 1.184764 22 1 0 -1.499686 1.549231 1.369515 23 1 0 -0.914636 -0.873291 1.239856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8440562 1.5026888 1.3014472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9410114248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.81D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.006978 0.000235 -0.000980 Ang= -0.81 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474249159 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0052 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 0.000405777 0.000096358 -0.000834180 2 6 0.000051660 0.000313773 0.000691262 3 6 -0.000625362 -0.000359659 -0.000104268 4 6 -0.000364365 -0.000050124 -0.000027539 5 1 0.000066919 0.000058987 -0.000061178 6 1 -0.000040953 -0.000097958 -0.000048359 7 1 -0.000309053 -0.000300379 0.000137303 8 1 -0.000238938 -0.000029488 0.000294829 9 1 -0.000006473 -0.000127105 -0.000302210 10 6 0.000403009 0.000472411 0.000366397 11 1 0.000056272 0.000101633 0.000100622 12 1 0.000227820 0.000110393 0.000559523 13 1 0.000303203 0.000221607 0.000066843 14 1 0.000169439 -0.000135305 0.000856350 15 6 -0.000425072 -0.000734255 -0.000023290 16 1 -0.000013586 0.000037491 -0.000068169 17 1 0.000015192 -0.000117167 -0.000014115 18 1 0.000016854 -0.000008032 -0.000128892 19 6 0.000252600 0.000183414 -0.000558886 20 1 0.000110180 0.000027743 -0.000202136 21 1 -0.000046582 -0.000015633 -0.000112163 22 1 0.000045139 0.000247468 -0.000013585 23 1 -0.000053681 0.000103827 -0.000574163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856350 RMS 0.000297037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544483 RMS 0.000471578 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02209 -0.00046 0.00302 0.00316 0.00327 Eigenvalues --- 0.00466 0.03077 0.03358 0.03743 0.04717 Eigenvalues --- 0.04731 0.04882 0.04980 0.05286 0.05344 Eigenvalues --- 0.05371 0.05387 0.05461 0.05492 0.05505 Eigenvalues --- 0.05516 0.05644 0.08550 0.12386 0.15945 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16016 Eigenvalues --- 0.16042 0.17182 0.17410 0.17656 0.21892 Eigenvalues --- 0.22847 0.28319 0.28724 0.28959 0.28988 Eigenvalues --- 0.29263 0.30546 0.33856 0.33984 0.34211 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34440 Eigenvalues --- 0.34445 0.34452 0.34463 0.34497 0.34573 Eigenvalues --- 0.34580 0.34610 0.34690 Eigenvectors required to have negative eigenvalues: D5 D4 D2 D6 D1 1 -0.35414 -0.34524 -0.33703 -0.33056 -0.32813 D8 D7 D3 D9 D29 1 -0.32422 -0.31532 -0.31345 -0.30064 -0.05342 RFO step: Lambda0=5.472698539D-05 Lambda=-5.32257103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12711122 RMS(Int)= 0.00926188 Iteration 2 RMS(Cart)= 0.01135921 RMS(Int)= 0.00008004 Iteration 3 RMS(Cart)= 0.00008586 RMS(Int)= 0.00003580 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96314 0.00254 0.00000 0.01866 0.01866 2.98180 R2 2.90089 -0.00041 0.00000 -0.00088 -0.00088 2.90000 R3 2.90027 -0.00013 0.00000 -0.00697 -0.00697 2.89330 R4 2.07071 0.00009 0.00000 -0.00041 -0.00041 2.07031 R5 2.91626 -0.00147 0.00000 -0.01328 -0.01328 2.90298 R6 2.90154 -0.00075 0.00000 -0.01523 -0.01523 2.88631 R7 2.07309 0.00001 0.00000 -0.00088 -0.00088 2.07221 R8 2.89140 -0.00011 0.00000 -0.00423 -0.00423 2.88717 R9 2.07401 -0.00015 0.00000 -0.00100 -0.00100 2.07301 R10 2.07025 0.00005 0.00000 0.00110 0.00110 2.07135 R11 2.06487 0.00005 0.00000 0.00046 0.00046 2.06533 R12 2.06793 -0.00008 0.00000 0.00001 0.00001 2.06795 R13 2.06228 0.00042 0.00000 0.00361 0.00361 2.06589 R14 2.06631 -0.00008 0.00000 0.00149 0.00149 2.06780 R15 2.06147 0.00054 0.00000 0.00422 0.00422 2.06568 R16 2.06370 -0.00031 0.00000 -0.00085 -0.00085 2.06285 R17 2.06907 0.00000 0.00000 0.00022 0.00022 2.06929 R18 2.06625 -0.00010 0.00000 -0.00090 -0.00090 2.06535 R19 2.06609 0.00013 0.00000 0.00092 0.00092 2.06701 R20 2.06549 -0.00014 0.00000 0.00018 0.00018 2.06567 R21 2.06560 0.00010 0.00000 0.00039 0.00039 2.06599 R22 2.06398 -0.00019 0.00000 0.00053 0.00053 2.06451 A1 1.93240 0.00001 0.00000 0.00495 0.00488 1.93728 A2 2.01583 0.00098 0.00000 -0.00606 -0.00604 2.00979 A3 1.85939 -0.00008 0.00000 0.01301 0.01299 1.87238 A4 1.92654 -0.00088 0.00000 -0.00781 -0.00782 1.91873 A5 1.86629 0.00026 0.00000 0.00168 0.00160 1.86789 A6 1.85450 -0.00030 0.00000 -0.00474 -0.00472 1.84978 A7 1.91803 0.00040 0.00000 0.00417 0.00411 1.92215 A8 1.99912 0.00141 0.00000 0.00323 0.00319 2.00231 A9 1.85835 -0.00016 0.00000 0.02340 0.02338 1.88173 A10 1.96013 -0.00177 0.00000 -0.02140 -0.02143 1.93870 A11 1.86078 0.00035 0.00000 -0.00075 -0.00099 1.85979 A12 1.85821 -0.00022 0.00000 -0.00664 -0.00680 1.85141 A13 2.02028 -0.00125 0.00000 -0.00801 -0.00803 2.01225 A14 1.90003 0.00039 0.00000 -0.00315 -0.00320 1.89683 A15 1.88343 0.00026 0.00000 -0.00580 -0.00577 1.87766 A16 1.91367 0.00017 0.00000 -0.00307 -0.00314 1.91054 A17 1.89116 0.00067 0.00000 0.01849 0.01849 1.90964 A18 1.84732 -0.00015 0.00000 0.00257 0.00254 1.84987 A19 1.93309 -0.00003 0.00000 -0.00229 -0.00228 1.93081 A20 1.93942 -0.00005 0.00000 0.00107 0.00107 1.94049 A21 1.96009 -0.00013 0.00000 -0.00184 -0.00184 1.95825 A22 1.87657 0.00006 0.00000 0.00011 0.00011 1.87668 A23 1.87152 0.00014 0.00000 0.00449 0.00449 1.87602 A24 1.87952 0.00002 0.00000 -0.00134 -0.00134 1.87817 A25 1.95353 0.00003 0.00000 0.00254 0.00254 1.95607 A26 1.93488 -0.00024 0.00000 -0.00639 -0.00641 1.92848 A27 1.94990 -0.00019 0.00000 -0.00675 -0.00676 1.94314 A28 1.87701 0.00001 0.00000 0.00180 0.00181 1.87881 A29 1.87894 0.00018 0.00000 0.00403 0.00403 1.88298 A30 1.86550 0.00023 0.00000 0.00546 0.00544 1.87094 A31 1.93448 0.00013 0.00000 0.00138 0.00137 1.93585 A32 1.94254 -0.00011 0.00000 -0.00639 -0.00639 1.93615 A33 1.94524 -0.00002 0.00000 0.00412 0.00412 1.94936 A34 1.87815 0.00002 0.00000 -0.00012 -0.00013 1.87802 A35 1.87898 -0.00004 0.00000 0.00005 0.00004 1.87901 A36 1.88157 0.00004 0.00000 0.00102 0.00103 1.88260 A37 1.95512 0.00015 0.00000 0.00289 0.00289 1.95801 A38 1.91734 0.00006 0.00000 -0.00038 -0.00038 1.91696 A39 1.95958 -0.00023 0.00000 -0.00608 -0.00608 1.95350 A40 1.87356 -0.00013 0.00000 0.00026 0.00025 1.87382 A41 1.88088 0.00010 0.00000 0.00214 0.00215 1.88303 A42 1.87347 0.00006 0.00000 0.00140 0.00139 1.87487 D1 -2.03121 -0.00099 0.00000 -0.01982 -0.01990 -2.05111 D2 2.02639 -0.00005 0.00000 0.00319 0.00321 2.02960 D3 -0.02241 -0.00047 0.00000 -0.00605 -0.00607 -0.02848 D4 2.04646 -0.00058 0.00000 -0.00839 -0.00844 2.03802 D5 -0.17913 0.00036 0.00000 0.01463 0.01467 -0.16446 D6 -2.22792 -0.00006 0.00000 0.00539 0.00539 -2.22253 D7 -0.00808 -0.00072 0.00000 -0.00793 -0.00795 -0.01603 D8 -2.23366 0.00021 0.00000 0.01508 0.01516 -2.21851 D9 2.00073 -0.00020 0.00000 0.00584 0.00587 2.00660 D10 -1.11897 -0.00019 0.00000 0.10193 0.10194 -1.01703 D11 0.97062 -0.00016 0.00000 0.09847 0.09848 1.06909 D12 3.07179 -0.00021 0.00000 0.09821 0.09821 -3.11318 D13 1.13535 0.00041 0.00000 0.09161 0.09160 1.22695 D14 -3.05825 0.00044 0.00000 0.08815 0.08814 -2.97011 D15 -0.95707 0.00040 0.00000 0.08788 0.08787 -0.86920 D16 -3.13781 -0.00025 0.00000 0.08294 0.08294 -3.05487 D17 -1.04823 -0.00022 0.00000 0.07948 0.07948 -0.96875 D18 1.05295 -0.00026 0.00000 0.07921 0.07921 1.13216 D19 1.14973 -0.00003 0.00000 0.01662 0.01663 1.16636 D20 -3.05286 -0.00006 0.00000 0.01854 0.01855 -3.03431 D21 -0.96952 -0.00010 0.00000 0.01613 0.01614 -0.95337 D22 -1.05875 -0.00007 0.00000 0.02154 0.02153 -1.03723 D23 1.02184 -0.00010 0.00000 0.02346 0.02345 1.04529 D24 3.10518 -0.00014 0.00000 0.02105 0.02104 3.12622 D25 -3.07619 0.00024 0.00000 0.02609 0.02609 -3.05010 D26 -0.99559 0.00021 0.00000 0.02801 0.02801 -0.96759 D27 1.08775 0.00017 0.00000 0.02560 0.02560 1.11335 D28 2.99303 -0.00002 0.00000 0.19241 0.19239 -3.09776 D29 -1.12583 -0.00040 0.00000 0.17985 0.17985 -0.94598 D30 0.87143 -0.00024 0.00000 0.17824 0.17822 1.04964 D31 -1.04305 0.00079 0.00000 0.18317 0.18316 -0.85988 D32 1.12128 0.00041 0.00000 0.17061 0.17062 1.29190 D33 3.11853 0.00058 0.00000 0.16899 0.16899 -2.99566 D34 0.98577 -0.00021 0.00000 0.16326 0.16327 1.14905 D35 -3.13309 -0.00059 0.00000 0.15071 0.15073 -2.98236 D36 -1.13583 -0.00043 0.00000 0.14909 0.14910 -0.98673 D37 1.17989 -0.00004 0.00000 0.07920 0.07923 1.25913 D38 -3.00755 -0.00017 0.00000 0.07882 0.07884 -2.92870 D39 -0.92878 -0.00016 0.00000 0.07700 0.07704 -0.85174 D40 -1.02405 -0.00025 0.00000 0.08926 0.08928 -0.93476 D41 1.07170 -0.00038 0.00000 0.08888 0.08889 1.16059 D42 -3.13273 -0.00037 0.00000 0.08706 0.08709 -3.04564 D43 -3.05442 0.00041 0.00000 0.10558 0.10552 -2.94890 D44 -0.95867 0.00029 0.00000 0.10519 0.10513 -0.85355 D45 1.12009 0.00029 0.00000 0.10337 0.10333 1.22341 D46 -3.05528 -0.00007 0.00000 0.12425 0.12427 -2.93102 D47 -0.97065 -0.00005 0.00000 0.12358 0.12360 -0.84705 D48 1.13595 -0.00014 0.00000 0.12134 0.12136 1.25731 D49 1.07070 0.00021 0.00000 0.13697 0.13697 1.20767 D50 -3.12785 0.00023 0.00000 0.13630 0.13630 -2.99155 D51 -1.02126 0.00014 0.00000 0.13406 0.13406 -0.88720 D52 -0.93781 -0.00008 0.00000 0.12539 0.12537 -0.81244 D53 1.14682 -0.00006 0.00000 0.12473 0.12471 1.27153 D54 -3.02977 -0.00015 0.00000 0.12249 0.12247 -2.90730 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.572759 0.001800 NO RMS Displacement 0.127893 0.001200 NO Predicted change in Energy=-2.940884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014839 -0.031566 -0.021735 2 6 0 -0.046717 0.080107 1.551007 3 6 0 1.373903 0.119495 2.134252 4 6 0 1.452335 0.166911 3.659322 5 1 0 2.467665 0.406235 3.985381 6 1 0 0.786231 0.934087 4.065844 7 1 0 1.176556 -0.786845 4.116963 8 1 0 1.928955 -0.752357 1.766591 9 1 0 1.879333 0.997574 1.715954 10 6 0 -0.891818 -0.992644 2.235018 11 1 0 -0.407685 -1.973696 2.212819 12 1 0 -1.065853 -0.732599 3.282388 13 1 0 -1.869765 -1.090546 1.759991 14 1 0 -0.513969 1.040090 1.801150 15 6 0 -0.623423 1.196015 -0.685592 16 1 0 -1.665891 1.312621 -0.371372 17 1 0 -0.091010 2.109911 -0.410204 18 1 0 -0.612525 1.117106 -1.776499 19 6 0 -0.585249 -1.312729 -0.607129 20 1 0 -1.667062 -1.366547 -0.459955 21 1 0 -0.400214 -1.350659 -1.683962 22 1 0 -0.141717 -2.209013 -0.167254 23 1 0 1.072739 -0.036440 -0.306468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577903 0.000000 3 C 2.553067 1.536192 0.000000 4 C 3.956763 2.588375 1.527822 0.000000 5 H 4.718580 3.514918 2.169150 1.092925 0.000000 6 H 4.270343 2.783431 2.177146 1.094310 1.764177 7 H 4.364499 2.971890 2.188958 1.093224 1.762871 8 H 2.716890 2.154705 1.096988 2.157464 2.560385 9 H 2.748641 2.139771 1.096110 2.156156 2.417874 10 C 2.615078 1.527371 2.525964 2.977963 4.038162 11 H 2.990590 2.187785 2.749850 3.183433 4.132031 12 H 3.546346 2.167212 2.827841 2.700457 3.778477 13 H 2.801378 2.176605 3.482190 4.028028 5.099609 14 H 2.179678 1.096569 2.126620 2.842815 3.750036 15 C 1.534614 2.565193 3.619354 4.924033 5.656550 16 H 2.180353 2.799349 4.116072 5.223263 6.073640 17 H 2.178999 2.822838 3.547109 4.766362 5.363813 18 H 2.189116 3.530977 4.498344 5.891916 6.572075 19 C 1.531068 2.624416 3.661244 4.954159 5.776354 20 H 2.191575 2.960118 4.264469 5.389859 6.324534 21 H 2.162238 3.554867 4.459552 5.855395 6.591878 22 H 2.187912 2.863829 3.607767 4.777940 5.558127 23 H 1.095559 2.171860 2.464169 3.989102 4.534506 6 7 8 9 10 6 H 0.000000 7 H 1.765382 0.000000 8 H 3.071885 2.468104 0.000000 9 H 2.592467 3.072929 1.751366 0.000000 10 C 3.143256 2.803968 2.869481 3.451039 0.000000 11 H 3.648882 2.746670 2.674075 3.782297 1.094231 12 H 2.611869 2.393295 3.356621 3.757836 1.093112 13 H 4.058375 3.863628 3.813750 4.291610 1.091612 14 H 2.613540 3.399788 3.030171 2.395195 2.112586 15 C 4.963051 5.498744 4.040295 3.474275 3.659539 16 H 5.083805 5.712479 4.664540 4.126111 3.564647 17 H 4.710321 5.522061 4.124473 3.104850 4.155038 18 H 6.010240 6.446606 4.744207 4.291954 4.541070 19 C 5.363377 5.069275 3.502825 4.099802 2.876498 20 H 5.638654 5.419446 4.273883 4.785453 2.829080 21 H 6.299840 6.037783 4.205866 4.719106 3.965887 22 H 5.353437 4.702650 3.185795 4.232412 2.795196 23 H 4.487886 4.487830 2.354403 2.410388 3.351561 11 12 13 14 15 11 H 0.000000 12 H 1.765640 0.000000 13 H 1.767112 1.758434 0.000000 14 H 3.043629 2.375093 2.525765 0.000000 15 C 4.300512 4.433977 3.572479 2.494028 0.000000 16 H 4.365892 4.230003 3.218615 2.474075 1.095021 17 H 4.863783 4.760821 4.256365 2.492689 1.092935 18 H 5.050711 5.405483 4.354439 3.579835 1.093812 19 C 2.901812 3.961801 2.702332 3.367588 2.510261 20 H 3.016353 3.842977 2.246203 3.497732 2.776116 21 H 3.946282 5.048733 3.753405 4.227840 2.744470 22 H 2.406421 3.864435 2.819821 3.817049 3.477777 23 H 3.505912 4.235339 3.746961 2.849318 2.130645 16 17 18 19 20 16 H 0.000000 17 H 1.765624 0.000000 18 H 1.766972 1.767598 0.000000 19 C 2.848830 3.463743 2.696714 0.000000 20 H 2.680632 3.817352 3.002310 1.093104 0.000000 21 H 3.227676 3.700488 2.478609 1.093274 1.761633 22 H 3.842743 4.326049 3.724835 1.092490 1.766947 23 H 3.053567 2.443747 2.516302 2.113820 3.049467 21 22 23 21 H 0.000000 22 H 1.761816 0.000000 23 H 2.407125 2.492861 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135947 -0.312587 0.312583 2 6 0 0.276724 -0.030953 -0.331482 3 6 0 1.388820 -0.594459 0.566064 4 6 0 2.814005 -0.333237 0.081451 5 1 0 3.529245 -0.937230 0.645463 6 1 0 2.925762 -0.591991 -0.975937 7 1 0 3.104508 0.714202 0.198151 8 1 0 1.265647 -0.185788 1.576609 9 1 0 1.226641 -1.674814 0.655432 10 6 0 0.540036 1.432889 -0.678894 11 1 0 0.701675 2.044745 0.213768 12 1 0 1.429500 1.522924 -1.307895 13 1 0 -0.293768 1.865205 -1.235213 14 1 0 0.329761 -0.582011 -1.278048 15 6 0 -1.982939 -1.216543 -0.593236 16 1 0 -2.119043 -0.763200 -1.580670 17 1 0 -1.500184 -2.186268 -0.738458 18 1 0 -2.975797 -1.395897 -0.170757 19 6 0 -1.935095 0.934757 0.699448 20 1 0 -2.242431 1.515464 -0.174166 21 1 0 -2.843495 0.642588 1.233015 22 1 0 -1.366773 1.595241 1.358466 23 1 0 -0.964878 -0.862375 1.244633 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9639946 1.4945216 1.3066083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6885470499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.71D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.004151 -0.001774 0.015528 Ang= -1.85 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.473060418 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0051 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 -0.001871144 0.002187670 0.001849441 2 6 0.001521256 -0.000940807 -0.002826800 3 6 0.001771289 0.000444704 -0.002245463 4 6 0.001148970 0.001191438 0.001451798 5 1 -0.000173437 -0.000462085 0.000384566 6 1 0.000473507 0.000349421 0.000298397 7 1 0.000037951 0.001074212 -0.000549450 8 1 0.000285063 -0.000123774 0.000639810 9 1 0.001060112 -0.000574019 0.000533857 10 6 -0.003906054 -0.001765377 0.000839571 11 1 -0.000620544 0.000101290 -0.000251072 12 1 0.000111706 -0.001027826 -0.001025413 13 1 -0.000371181 -0.000532304 0.001201048 14 1 -0.000094610 0.000743960 -0.001856673 15 6 -0.000069162 0.000680089 0.001369963 16 1 0.000062577 -0.000303379 -0.000480522 17 1 -0.000488395 0.000713422 0.000065876 18 1 0.000582740 -0.000043887 0.000309690 19 6 0.000413484 -0.002155400 -0.000268816 20 1 0.000243719 -0.000025644 -0.000176328 21 1 -0.000083002 -0.000079013 0.000090016 22 1 -0.000482610 -0.000229878 -0.000405977 23 1 0.000447764 0.000777187 0.001052481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906054 RMS 0.001072758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005254965 RMS 0.001064691 Search for a saddle point. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02193 0.00241 0.00304 0.00323 0.00359 Eigenvalues --- 0.00474 0.03079 0.03358 0.03779 0.04718 Eigenvalues --- 0.04731 0.04908 0.04988 0.05286 0.05356 Eigenvalues --- 0.05371 0.05392 0.05471 0.05492 0.05505 Eigenvalues --- 0.05517 0.05675 0.08561 0.12405 0.15944 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16042 Eigenvalues --- 0.16046 0.17181 0.17470 0.17670 0.21924 Eigenvalues --- 0.22857 0.28319 0.28869 0.28988 0.29107 Eigenvalues --- 0.29304 0.30544 0.33856 0.33984 0.34211 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34440 Eigenvalues --- 0.34445 0.34452 0.34463 0.34497 0.34573 Eigenvalues --- 0.34586 0.34619 0.34694 Eigenvectors required to have negative eigenvalues: D5 D4 D2 D1 D6 1 0.35330 0.34676 0.33740 0.33085 0.33081 D8 D7 D3 D9 D39 1 0.32344 0.31689 0.31490 0.30094 -0.04736 RFO step: Lambda0=8.340621866D-05 Lambda=-1.92437442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08829190 RMS(Int)= 0.00376219 Iteration 2 RMS(Cart)= 0.00484433 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00001958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98180 -0.00355 0.00000 -0.01315 -0.01315 2.96865 R2 2.90000 0.00025 0.00000 0.00043 0.00043 2.90043 R3 2.89330 0.00234 0.00000 0.00615 0.00615 2.89945 R4 2.07031 0.00016 0.00000 0.00050 0.00050 2.07081 R5 2.90298 0.00450 0.00000 0.01127 0.01127 2.91425 R6 2.88631 0.00525 0.00000 0.01353 0.01353 2.89984 R7 2.07221 0.00027 0.00000 0.00079 0.00079 2.07300 R8 2.88717 0.00172 0.00000 0.00466 0.00466 2.89183 R9 2.07301 0.00003 0.00000 0.00042 0.00042 2.07343 R10 2.07135 -0.00017 0.00000 -0.00085 -0.00085 2.07049 R11 2.06533 -0.00015 0.00000 -0.00034 -0.00034 2.06498 R12 2.06795 0.00007 0.00000 -0.00010 -0.00010 2.06785 R13 2.06589 -0.00118 0.00000 -0.00272 -0.00272 2.06317 R14 2.06780 -0.00036 0.00000 -0.00110 -0.00110 2.06670 R15 2.06568 -0.00124 0.00000 -0.00301 -0.00301 2.06267 R16 2.06285 -0.00014 0.00000 0.00015 0.00015 2.06299 R17 2.06929 -0.00023 0.00000 -0.00035 -0.00035 2.06894 R18 2.06535 0.00037 0.00000 0.00079 0.00079 2.06614 R19 2.06701 -0.00030 0.00000 -0.00059 -0.00059 2.06641 R20 2.06567 -0.00026 0.00000 -0.00022 -0.00022 2.06545 R21 2.06599 -0.00010 0.00000 -0.00021 -0.00021 2.06578 R22 2.06451 -0.00017 0.00000 -0.00060 -0.00060 2.06391 A1 1.93728 -0.00134 0.00000 -0.00481 -0.00486 1.93242 A2 2.00979 0.00136 0.00000 0.00723 0.00724 2.01703 A3 1.87238 -0.00080 0.00000 -0.00991 -0.00993 1.86244 A4 1.91873 0.00045 0.00000 0.00491 0.00492 1.92364 A5 1.86789 0.00047 0.00000 -0.00115 -0.00120 1.86669 A6 1.84978 -0.00015 0.00000 0.00307 0.00309 1.85287 A7 1.92215 -0.00194 0.00000 -0.00297 -0.00304 1.91911 A8 2.00231 0.00046 0.00000 0.00128 0.00127 2.00358 A9 1.88173 -0.00086 0.00000 -0.01810 -0.01810 1.86363 A10 1.93870 0.00218 0.00000 0.01424 0.01421 1.95291 A11 1.85979 0.00023 0.00000 -0.00038 -0.00050 1.85929 A12 1.85141 -0.00011 0.00000 0.00489 0.00485 1.85626 A13 2.01225 0.00184 0.00000 0.00477 0.00477 2.01703 A14 1.89683 -0.00073 0.00000 0.00141 0.00139 1.89822 A15 1.87766 0.00073 0.00000 0.00833 0.00835 1.88601 A16 1.91054 -0.00014 0.00000 0.00121 0.00119 1.91172 A17 1.90964 -0.00194 0.00000 -0.01392 -0.01393 1.89571 A18 1.84987 0.00012 0.00000 -0.00224 -0.00227 1.84759 A19 1.93081 0.00055 0.00000 0.00272 0.00272 1.93353 A20 1.94049 0.00043 0.00000 -0.00025 -0.00025 1.94023 A21 1.95825 -0.00030 0.00000 0.00012 0.00012 1.95837 A22 1.87668 -0.00045 0.00000 -0.00050 -0.00050 1.87618 A23 1.87602 -0.00023 0.00000 -0.00285 -0.00285 1.87317 A24 1.87817 -0.00004 0.00000 0.00060 0.00060 1.87877 A25 1.95607 -0.00002 0.00000 -0.00196 -0.00196 1.95412 A26 1.92848 0.00061 0.00000 0.00353 0.00352 1.93200 A27 1.94314 0.00160 0.00000 0.00738 0.00737 1.95051 A28 1.87881 -0.00045 0.00000 -0.00257 -0.00257 1.87625 A29 1.88298 -0.00082 0.00000 -0.00291 -0.00291 1.88007 A30 1.87094 -0.00105 0.00000 -0.00401 -0.00403 1.86691 A31 1.93585 -0.00004 0.00000 -0.00075 -0.00076 1.93509 A32 1.93615 0.00107 0.00000 0.00620 0.00620 1.94235 A33 1.94936 -0.00068 0.00000 -0.00392 -0.00392 1.94544 A34 1.87802 -0.00035 0.00000 -0.00040 -0.00040 1.87762 A35 1.87901 0.00018 0.00000 -0.00014 -0.00014 1.87887 A36 1.88260 -0.00020 0.00000 -0.00106 -0.00105 1.88155 A37 1.95801 -0.00007 0.00000 -0.00169 -0.00169 1.95632 A38 1.91696 -0.00004 0.00000 -0.00057 -0.00057 1.91638 A39 1.95350 0.00093 0.00000 0.00525 0.00525 1.95875 A40 1.87382 -0.00012 0.00000 -0.00111 -0.00111 1.87271 A41 1.88303 -0.00039 0.00000 -0.00119 -0.00119 1.88184 A42 1.87487 -0.00037 0.00000 -0.00092 -0.00092 1.87394 D1 -2.05111 0.00095 0.00000 0.03489 0.03484 -2.01628 D2 2.02960 -0.00075 0.00000 0.01707 0.01706 2.04666 D3 -0.02848 -0.00030 0.00000 0.02265 0.02265 -0.00583 D4 2.03802 0.00038 0.00000 0.02641 0.02637 2.06439 D5 -0.16446 -0.00132 0.00000 0.00859 0.00860 -0.15586 D6 -2.22253 -0.00087 0.00000 0.01417 0.01418 -2.20835 D7 -0.01603 0.00031 0.00000 0.02511 0.02510 0.00907 D8 -2.21851 -0.00138 0.00000 0.00729 0.00733 -2.21118 D9 2.00660 -0.00093 0.00000 0.01287 0.01291 2.01952 D10 -1.01703 -0.00132 0.00000 -0.06550 -0.06549 -1.08253 D11 1.06909 -0.00108 0.00000 -0.06243 -0.06242 1.00667 D12 -3.11318 -0.00106 0.00000 -0.06218 -0.06217 3.10783 D13 1.22695 -0.00020 0.00000 -0.05583 -0.05584 1.17111 D14 -2.97011 0.00004 0.00000 -0.05276 -0.05277 -3.02288 D15 -0.86920 0.00005 0.00000 -0.05251 -0.05252 -0.92172 D16 -3.05487 0.00009 0.00000 -0.05037 -0.05037 -3.10524 D17 -0.96875 0.00033 0.00000 -0.04730 -0.04729 -1.01604 D18 1.13216 0.00035 0.00000 -0.04705 -0.04705 1.08512 D19 1.16636 0.00012 0.00000 -0.00344 -0.00344 1.16293 D20 -3.03431 -0.00009 0.00000 -0.00631 -0.00630 -3.04060 D21 -0.95337 0.00001 0.00000 -0.00448 -0.00447 -0.95784 D22 -1.03723 0.00049 0.00000 -0.00680 -0.00682 -1.04404 D23 1.04529 0.00027 0.00000 -0.00967 -0.00968 1.03561 D24 3.12622 0.00038 0.00000 -0.00784 -0.00785 3.11837 D25 -3.05010 -0.00020 0.00000 -0.00951 -0.00950 -3.05960 D26 -0.96759 -0.00041 0.00000 -0.01237 -0.01236 -0.97995 D27 1.11335 -0.00031 0.00000 -0.01054 -0.01054 1.10281 D28 -3.09776 -0.00211 0.00000 -0.13550 -0.13550 3.04992 D29 -0.94598 -0.00155 0.00000 -0.12939 -0.12939 -1.07537 D30 1.04964 -0.00140 0.00000 -0.12702 -0.12702 0.92262 D31 -0.85988 -0.00133 0.00000 -0.12516 -0.12515 -0.98504 D32 1.29190 -0.00077 0.00000 -0.11904 -0.11904 1.17285 D33 -2.99566 -0.00062 0.00000 -0.11667 -0.11667 -3.11234 D34 1.14905 -0.00023 0.00000 -0.11233 -0.11232 1.03673 D35 -2.98236 0.00034 0.00000 -0.10621 -0.10621 -3.08857 D36 -0.98673 0.00049 0.00000 -0.10384 -0.10384 -1.09058 D37 1.25913 -0.00006 0.00000 -0.05539 -0.05537 1.20376 D38 -2.92870 -0.00023 0.00000 -0.05754 -0.05752 -2.98622 D39 -0.85174 -0.00012 0.00000 -0.05550 -0.05547 -0.90722 D40 -0.93476 0.00037 0.00000 -0.06439 -0.06439 -0.99915 D41 1.16059 0.00020 0.00000 -0.06653 -0.06654 1.09405 D42 -3.04564 0.00031 0.00000 -0.06450 -0.06449 -3.11013 D43 -2.94890 -0.00093 0.00000 -0.07384 -0.07386 -3.02276 D44 -0.85355 -0.00110 0.00000 -0.07599 -0.07601 -0.92956 D45 1.22341 -0.00099 0.00000 -0.07395 -0.07397 1.14945 D46 -2.93102 -0.00049 0.00000 -0.06957 -0.06956 -3.00058 D47 -0.84705 -0.00042 0.00000 -0.06857 -0.06856 -0.91561 D48 1.25731 -0.00038 0.00000 -0.06790 -0.06789 1.18941 D49 1.20767 -0.00076 0.00000 -0.07586 -0.07585 1.13182 D50 -2.99155 -0.00069 0.00000 -0.07486 -0.07485 -3.06640 D51 -0.88720 -0.00064 0.00000 -0.07419 -0.07418 -0.96138 D52 -0.81244 0.00026 0.00000 -0.06602 -0.06604 -0.87848 D53 1.27153 0.00034 0.00000 -0.06502 -0.06504 1.20649 D54 -2.90730 0.00038 0.00000 -0.06435 -0.06437 -2.97167 Item Value Threshold Converged? Maximum Force 0.005255 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.398255 0.001800 NO RMS Displacement 0.088483 0.001200 NO Predicted change in Energy=-1.153378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009211 -0.044755 -0.011219 2 6 0 -0.052995 0.026795 1.556862 3 6 0 1.374374 0.077696 2.138476 4 6 0 1.463608 0.275846 3.653255 5 1 0 2.498405 0.442735 3.962171 6 1 0 0.880550 1.144834 3.973100 7 1 0 1.095336 -0.591160 4.205224 8 1 0 1.903114 -0.841574 1.856959 9 1 0 1.912691 0.895374 1.646454 10 6 0 -0.901534 -1.067647 2.217893 11 1 0 -0.441925 -2.055390 2.122033 12 1 0 -1.028453 -0.866655 3.283213 13 1 0 -1.901251 -1.122699 1.782784 14 1 0 -0.528089 0.982169 1.811659 15 6 0 -0.609026 1.212920 -0.637139 16 1 0 -1.667570 1.300703 -0.371733 17 1 0 -0.105034 2.118487 -0.288762 18 1 0 -0.541462 1.191407 -1.728337 19 6 0 -0.599286 -1.304493 -0.641251 20 1 0 -1.681489 -1.354721 -0.496551 21 1 0 -0.415019 -1.305625 -1.718771 22 1 0 -0.164881 -2.220616 -0.235225 23 1 0 1.070383 -0.049118 -0.284583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570944 0.000000 3 C 2.549481 1.542157 0.000000 4 C 3.955557 2.599419 1.530288 0.000000 5 H 4.713975 3.531028 2.173146 1.092742 0.000000 6 H 4.248430 2.821299 2.179104 1.094257 1.763666 7 H 4.388237 2.952009 2.190132 1.091785 1.759721 8 H 2.777027 2.161130 1.097212 2.160665 2.536876 9 H 2.693503 2.150901 1.095658 2.147729 2.431149 10 C 2.616238 1.534531 2.549092 3.075570 4.108935 11 H 2.965963 2.192300 2.801654 3.377922 4.274609 12 H 3.550429 2.174871 2.824146 2.766335 3.822855 13 H 2.833774 2.188248 3.506734 4.095958 5.153377 14 H 2.160127 1.096985 2.131724 2.803075 3.751714 15 C 1.534842 2.555328 3.595365 4.856069 5.603835 16 H 2.179868 2.819428 4.129204 5.201456 6.072412 17 H 2.183964 2.790019 3.499280 4.625524 5.258942 18 H 2.186282 3.519581 4.456795 5.815504 6.494858 19 C 1.534324 2.627254 3.678677 5.019541 5.817215 20 H 2.193176 2.962614 4.281762 5.456306 6.370445 21 H 2.164601 3.554740 4.471450 5.906688 6.619510 22 H 2.194278 2.876621 3.644996 4.899446 5.639562 23 H 1.095825 2.158393 2.445344 3.970742 4.507337 6 7 8 9 10 6 H 0.000000 7 H 1.764565 0.000000 8 H 3.077257 2.495909 0.000000 9 H 2.557504 3.070042 1.749683 0.000000 10 C 3.339408 2.857274 2.836799 3.478484 0.000000 11 H 3.926427 2.974362 2.653831 3.804917 1.093648 12 H 2.857679 2.331627 3.260202 3.799217 1.091519 13 H 4.204476 3.889767 3.815459 4.317101 1.091690 14 H 2.585064 3.292420 3.039546 2.447904 2.122789 15 C 4.845387 5.441327 4.092960 3.416825 3.665754 16 H 5.039325 5.671097 4.722944 4.129848 3.591943 17 H 4.481389 5.383214 4.171179 3.051603 4.131486 18 H 5.876280 6.408104 4.792004 4.183266 4.561327 19 C 5.429674 5.183523 3.566140 4.047597 2.884814 20 H 5.726221 5.513662 4.318762 4.751160 2.838829 21 H 6.330929 6.155108 4.286599 4.646222 3.973746 22 H 5.489006 4.894983 3.248937 4.191230 2.808876 23 H 4.425994 4.522477 2.430561 2.308777 3.344883 11 12 13 14 15 11 H 0.000000 12 H 1.762228 0.000000 13 H 1.764833 1.754600 0.000000 14 H 3.054590 2.415365 2.513340 0.000000 15 C 4.280514 4.457545 3.602914 2.460977 0.000000 16 H 4.357113 4.297039 3.251066 2.483361 1.094834 17 H 4.831840 4.745817 4.245349 2.425276 1.093355 18 H 5.037553 5.439523 4.419511 3.546199 1.093499 19 C 2.867812 3.972066 2.757555 3.354201 2.517436 20 H 2.980677 3.866688 2.301629 3.481267 2.786166 21 H 3.913393 5.058542 3.808311 4.208412 2.747842 22 H 2.379226 3.867605 2.879716 3.818309 3.485393 23 H 3.479080 4.219318 3.775869 2.830706 2.130130 16 17 18 19 20 16 H 0.000000 17 H 1.765552 0.000000 18 H 1.766476 1.767009 0.000000 19 C 2.828590 3.476395 2.722979 0.000000 20 H 2.658392 3.819889 3.049544 1.092988 0.000000 21 H 3.190038 3.723648 2.500249 1.093163 1.760732 22 H 3.830978 4.339845 3.743406 1.092174 1.765833 23 H 3.053850 2.465793 2.494268 2.119192 3.053248 21 22 23 21 H 0.000000 22 H 1.760877 0.000000 23 H 2.417049 2.498742 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123485 -0.323770 0.308162 2 6 0 0.279235 0.017977 -0.311073 3 6 0 1.401661 -0.523024 0.597621 4 6 0 2.823538 -0.370756 0.052771 5 1 0 3.539736 -0.902081 0.684309 6 1 0 2.905958 -0.783569 -0.957274 7 1 0 3.139555 0.673431 0.010338 8 1 0 1.329650 -0.033443 1.576907 9 1 0 1.208746 -1.586128 0.779446 10 6 0 0.486632 1.498590 -0.656840 11 1 0 0.552151 2.122532 0.238967 12 1 0 1.410355 1.637097 -1.221610 13 1 0 -0.325482 1.887586 -1.274042 14 1 0 0.350570 -0.533063 -1.256928 15 6 0 -1.900689 -1.282715 -0.604043 16 1 0 -2.094779 -0.822828 -1.578463 17 1 0 -1.340341 -2.204950 -0.779880 18 1 0 -2.865670 -1.555742 -0.168143 19 6 0 -1.996809 0.883021 0.675733 20 1 0 -2.315742 1.443560 -0.206708 21 1 0 -2.900199 0.543657 1.189273 22 1 0 -1.482659 1.576688 1.344554 23 1 0 -0.932347 -0.858679 1.245270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8749242 1.5010682 1.2985743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9924288039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.77D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999930 0.002069 0.002357 -0.011415 Ang= 1.36 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474141543 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0052 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 -0.000103378 0.000451802 0.000071801 2 6 0.000505224 0.000021465 0.000063321 3 6 -0.000233367 -0.000365347 -0.000239447 4 6 -0.000103312 0.000181584 0.000083658 5 1 0.000003252 -0.000162172 -0.000015303 6 1 0.000091350 0.000128124 -0.000022928 7 1 -0.000151028 0.000058346 -0.000029714 8 1 0.000000916 -0.000112925 0.000326311 9 1 -0.000120553 -0.000121758 -0.000323458 10 6 -0.000114126 0.000112466 0.000284601 11 1 -0.000052234 0.000035864 -0.000108045 12 1 0.000131314 -0.000096600 0.000058931 13 1 0.000084839 0.000118681 0.000102537 14 1 -0.000003623 0.000008587 0.000178475 15 6 -0.000273293 -0.000278694 0.000152093 16 1 -0.000041563 -0.000141027 -0.000193390 17 1 -0.000094332 0.000014816 0.000112127 18 1 0.000202480 0.000070680 -0.000002702 19 6 0.000295081 -0.000219791 -0.000286407 20 1 0.000044559 0.000018534 0.000002315 21 1 -0.000053635 -0.000037024 -0.000029992 22 1 -0.000065209 0.000127931 -0.000067201 23 1 0.000050637 0.000186459 -0.000117583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505224 RMS 0.000167127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694248 RMS 0.000182761 Search for a saddle point. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01913 0.00226 0.00306 0.00324 0.00365 Eigenvalues --- 0.00455 0.03080 0.03358 0.03777 0.04717 Eigenvalues --- 0.04731 0.04916 0.04994 0.05285 0.05357 Eigenvalues --- 0.05371 0.05393 0.05475 0.05493 0.05505 Eigenvalues --- 0.05517 0.05686 0.08564 0.12409 0.15944 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16041 Eigenvalues --- 0.16053 0.17182 0.17495 0.17685 0.21939 Eigenvalues --- 0.22844 0.28316 0.28881 0.28988 0.29156 Eigenvalues --- 0.29322 0.30534 0.33856 0.33984 0.34211 Eigenvalues --- 0.34367 0.34374 0.34414 0.34429 0.34441 Eigenvalues --- 0.34445 0.34452 0.34463 0.34497 0.34573 Eigenvalues --- 0.34587 0.34618 0.34698 Eigenvectors required to have negative eigenvalues: D5 D4 D2 D6 D1 1 0.35505 0.34570 0.33737 0.33058 0.32802 D8 D7 D3 D9 D29 1 0.32415 0.31479 0.31290 0.29967 0.05304 RFO step: Lambda0=4.263430010D-05 Lambda=-2.58539270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04574483 RMS(Int)= 0.00113772 Iteration 2 RMS(Cart)= 0.00134959 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96865 0.00035 0.00000 -0.00000 -0.00000 2.96865 R2 2.90043 -0.00022 0.00000 -0.00114 -0.00114 2.89929 R3 2.89945 0.00016 0.00000 -0.00030 -0.00030 2.89916 R4 2.07081 0.00008 0.00000 0.00037 0.00037 2.07118 R5 2.91425 -0.00057 0.00000 -0.00464 -0.00464 2.90961 R6 2.89984 -0.00000 0.00000 -0.00235 -0.00235 2.89749 R7 2.07300 0.00005 0.00000 0.00025 0.00025 2.07325 R8 2.89183 0.00003 0.00000 -0.00036 -0.00036 2.89146 R9 2.07343 0.00001 0.00000 0.00031 0.00031 2.07374 R10 2.07049 -0.00000 0.00000 -0.00024 -0.00024 2.07025 R11 2.06498 -0.00003 0.00000 -0.00009 -0.00009 2.06490 R12 2.06785 0.00005 0.00000 0.00006 0.00006 2.06791 R13 2.06317 -0.00001 0.00000 0.00015 0.00015 2.06332 R14 2.06670 -0.00005 0.00000 -0.00008 -0.00008 2.06662 R15 2.06267 0.00002 0.00000 0.00017 0.00017 2.06285 R16 2.06299 -0.00012 0.00000 -0.00006 -0.00006 2.06294 R17 2.06894 -0.00002 0.00000 0.00010 0.00010 2.06904 R18 2.06614 0.00000 0.00000 -0.00010 -0.00010 2.06604 R19 2.06641 0.00001 0.00000 0.00017 0.00017 2.06659 R20 2.06545 -0.00004 0.00000 0.00029 0.00029 2.06573 R21 2.06578 0.00002 0.00000 0.00007 0.00007 2.06585 R22 2.06391 -0.00016 0.00000 -0.00061 -0.00061 2.06330 A1 1.93242 -0.00013 0.00000 -0.00019 -0.00019 1.93223 A2 2.01703 0.00053 0.00000 0.00191 0.00191 2.01894 A3 1.86244 -0.00017 0.00000 0.00191 0.00191 1.86435 A4 1.92364 -0.00031 0.00000 -0.00298 -0.00298 1.92066 A5 1.86669 0.00017 0.00000 -0.00031 -0.00031 1.86638 A6 1.85287 -0.00010 0.00000 -0.00030 -0.00030 1.85257 A7 1.91911 -0.00021 0.00000 0.00136 0.00136 1.92046 A8 2.00358 0.00069 0.00000 0.00099 0.00099 2.00456 A9 1.86363 -0.00017 0.00000 0.00378 0.00377 1.86740 A10 1.95291 -0.00043 0.00000 -0.00628 -0.00628 1.94663 A11 1.85929 0.00025 0.00000 0.00186 0.00185 1.86114 A12 1.85626 -0.00014 0.00000 -0.00116 -0.00116 1.85510 A13 2.01703 -0.00028 0.00000 -0.00381 -0.00381 2.01322 A14 1.89822 0.00012 0.00000 0.00193 0.00193 1.90015 A15 1.88601 -0.00001 0.00000 -0.00166 -0.00166 1.88435 A16 1.91172 0.00004 0.00000 0.00078 0.00078 1.91250 A17 1.89571 0.00017 0.00000 0.00163 0.00162 1.89733 A18 1.84759 -0.00001 0.00000 0.00155 0.00155 1.84914 A19 1.93353 -0.00003 0.00000 -0.00064 -0.00064 1.93289 A20 1.94023 -0.00001 0.00000 -0.00191 -0.00191 1.93833 A21 1.95837 -0.00003 0.00000 0.00116 0.00116 1.95954 A22 1.87618 0.00003 0.00000 0.00114 0.00114 1.87733 A23 1.87317 0.00003 0.00000 -0.00039 -0.00039 1.87278 A24 1.87877 0.00002 0.00000 0.00072 0.00073 1.87950 A25 1.95412 -0.00004 0.00000 -0.00101 -0.00101 1.95311 A26 1.93200 0.00004 0.00000 0.00008 0.00008 1.93208 A27 1.95051 -0.00005 0.00000 -0.00203 -0.00203 1.94848 A28 1.87625 -0.00001 0.00000 0.00079 0.00079 1.87704 A29 1.88007 0.00004 0.00000 0.00131 0.00131 1.88138 A30 1.86691 0.00003 0.00000 0.00108 0.00108 1.86799 A31 1.93509 -0.00001 0.00000 -0.00035 -0.00035 1.93474 A32 1.94235 0.00002 0.00000 -0.00029 -0.00029 1.94206 A33 1.94544 -0.00006 0.00000 -0.00004 -0.00004 1.94540 A34 1.87762 0.00003 0.00000 0.00051 0.00051 1.87813 A35 1.87887 0.00002 0.00000 0.00039 0.00039 1.87926 A36 1.88155 -0.00000 0.00000 -0.00017 -0.00017 1.88138 A37 1.95632 -0.00005 0.00000 -0.00101 -0.00101 1.95531 A38 1.91638 0.00009 0.00000 0.00038 0.00038 1.91676 A39 1.95875 0.00001 0.00000 -0.00029 -0.00029 1.95846 A40 1.87271 -0.00003 0.00000 0.00038 0.00038 1.87308 A41 1.88184 0.00001 0.00000 0.00034 0.00034 1.88218 A42 1.87394 -0.00003 0.00000 0.00028 0.00028 1.87423 D1 -2.01628 -0.00039 0.00000 0.01461 0.01460 -2.00167 D2 2.04666 -0.00019 0.00000 0.02122 0.02123 2.06789 D3 -0.00583 -0.00030 0.00000 0.01953 0.01953 0.01370 D4 2.06439 -0.00029 0.00000 0.01731 0.01731 2.08170 D5 -0.15586 -0.00009 0.00000 0.02393 0.02393 -0.13192 D6 -2.20835 -0.00020 0.00000 0.02224 0.02224 -2.18611 D7 0.00907 -0.00036 0.00000 0.01522 0.01522 0.02429 D8 -2.21118 -0.00015 0.00000 0.02184 0.02184 -2.18934 D9 2.01952 -0.00027 0.00000 0.02014 0.02014 2.03966 D10 -1.08253 -0.00033 0.00000 -0.04393 -0.04393 -1.12645 D11 1.00667 -0.00028 0.00000 -0.04371 -0.04371 0.96296 D12 3.10783 -0.00031 0.00000 -0.04416 -0.04416 3.06367 D13 1.17111 0.00003 0.00000 -0.04389 -0.04389 1.12722 D14 -3.02288 0.00008 0.00000 -0.04367 -0.04367 -3.06655 D15 -0.92172 0.00005 0.00000 -0.04412 -0.04412 -0.96584 D16 -3.10524 -0.00016 0.00000 -0.04592 -0.04592 3.13202 D17 -1.01604 -0.00011 0.00000 -0.04571 -0.04571 -1.06175 D18 1.08512 -0.00013 0.00000 -0.04615 -0.04615 1.03896 D19 1.16293 -0.00002 0.00000 -0.02266 -0.02266 1.14027 D20 -3.04060 -0.00003 0.00000 -0.02259 -0.02259 -3.06319 D21 -0.95784 -0.00001 0.00000 -0.02216 -0.02216 -0.98000 D22 -1.04404 -0.00001 0.00000 -0.02137 -0.02137 -1.06541 D23 1.03561 -0.00002 0.00000 -0.02129 -0.02129 1.01432 D24 3.11837 0.00001 0.00000 -0.02087 -0.02087 3.09751 D25 -3.05960 0.00000 0.00000 -0.01936 -0.01936 -3.07896 D26 -0.97995 -0.00001 0.00000 -0.01928 -0.01928 -0.99923 D27 1.10281 0.00002 0.00000 -0.01886 -0.01886 1.08395 D28 3.04992 -0.00040 0.00000 -0.06093 -0.06092 2.98900 D29 -1.07537 -0.00046 0.00000 -0.06112 -0.06112 -1.13649 D30 0.92262 -0.00042 0.00000 -0.05918 -0.05918 0.86344 D31 -0.98504 0.00002 0.00000 -0.06346 -0.06346 -1.04849 D32 1.17285 -0.00004 0.00000 -0.06365 -0.06365 1.10920 D33 -3.11234 -0.00000 0.00000 -0.06172 -0.06172 3.10913 D34 1.03673 -0.00023 0.00000 -0.06705 -0.06705 0.96967 D35 -3.08857 -0.00029 0.00000 -0.06725 -0.06725 3.12737 D36 -1.09058 -0.00025 0.00000 -0.06531 -0.06531 -1.15589 D37 1.20376 -0.00014 0.00000 -0.02857 -0.02857 1.17519 D38 -2.98622 -0.00016 0.00000 -0.02819 -0.02819 -3.01441 D39 -0.90722 -0.00013 0.00000 -0.02811 -0.02811 -0.93532 D40 -0.99915 -0.00006 0.00000 -0.02584 -0.02584 -1.02499 D41 1.09405 -0.00008 0.00000 -0.02545 -0.02545 1.06859 D42 -3.11013 -0.00005 0.00000 -0.02537 -0.02537 -3.13550 D43 -3.02276 -0.00005 0.00000 -0.02410 -0.02410 -3.04686 D44 -0.92956 -0.00007 0.00000 -0.02371 -0.02372 -0.95328 D45 1.14945 -0.00004 0.00000 -0.02363 -0.02363 1.12581 D46 -3.00058 -0.00008 0.00000 -0.04674 -0.04674 -3.04732 D47 -0.91561 -0.00008 0.00000 -0.04698 -0.04698 -0.96259 D48 1.18941 -0.00008 0.00000 -0.04659 -0.04659 1.14283 D49 1.13182 -0.00006 0.00000 -0.04713 -0.04713 1.08469 D50 -3.06640 -0.00006 0.00000 -0.04736 -0.04736 -3.11376 D51 -0.96138 -0.00006 0.00000 -0.04697 -0.04697 -1.00835 D52 -0.87848 -0.00016 0.00000 -0.05028 -0.05029 -0.92876 D53 1.20649 -0.00016 0.00000 -0.05052 -0.05052 1.15597 D54 -2.97167 -0.00016 0.00000 -0.05013 -0.05013 -3.02180 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.194646 0.001800 NO RMS Displacement 0.045750 0.001200 NO Predicted change in Energy=-1.190638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008388 -0.050308 -0.008110 2 6 0 -0.052630 0.005459 1.560656 3 6 0 1.371968 0.058053 2.142405 4 6 0 1.455827 0.325041 3.646691 5 1 0 2.495609 0.441552 3.961753 6 1 0 0.925107 1.244197 3.913079 7 1 0 1.027168 -0.488158 4.235861 8 1 0 1.886595 -0.882028 1.906535 9 1 0 1.923638 0.843818 1.614752 10 6 0 -0.886317 -1.103776 2.212982 11 1 0 -0.428865 -2.088464 2.082193 12 1 0 -0.989652 -0.928739 3.285502 13 1 0 -1.894883 -1.146597 1.797431 14 1 0 -0.536744 0.952642 1.829260 15 6 0 -0.598071 1.219162 -0.620106 16 1 0 -1.666158 1.290756 -0.390223 17 1 0 -0.114524 2.118217 -0.228707 18 1 0 -0.491303 1.229111 -1.708426 19 6 0 -0.614630 -1.294751 -0.653770 20 1 0 -1.694318 -1.344575 -0.490229 21 1 0 -0.449757 -1.273714 -1.734261 22 1 0 -0.175836 -2.219924 -0.274750 23 1 0 1.069047 -0.062463 -0.284008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570942 0.000000 3 C 2.548687 1.539700 0.000000 4 C 3.948865 2.594054 1.530095 0.000000 5 H 4.710414 3.528309 2.172480 1.092696 0.000000 6 H 4.229875 2.832726 2.177593 1.094291 1.764394 7 H 4.386446 2.926830 2.190842 1.091862 1.759492 8 H 2.808075 2.160523 1.097374 2.161186 2.519263 9 H 2.664830 2.147418 1.095530 2.148663 2.448956 10 C 2.616016 1.533285 2.540605 3.095590 4.108973 11 H 2.952056 2.190448 2.802527 3.438710 4.299566 12 H 3.551845 2.173897 2.803155 2.771785 3.805529 13 H 2.843285 2.185679 3.498929 4.100334 5.146156 14 H 2.163101 1.097119 2.131086 2.768985 3.742178 15 C 1.534238 2.554664 3.586181 4.819077 5.582917 16 H 2.179121 2.839260 4.142943 5.193850 6.081213 17 H 2.183179 2.769368 3.475070 4.549747 5.213824 18 H 2.185791 3.518048 4.435320 5.769397 6.456998 19 C 1.534167 2.628702 3.687173 5.040286 5.830213 20 H 2.192436 2.953619 4.277878 5.461240 6.369135 21 H 2.164768 3.556751 4.485624 5.928062 6.637913 22 H 2.193689 2.887252 3.664357 4.951452 5.671687 23 H 1.096022 2.159990 2.448217 3.968647 4.507283 6 7 8 9 10 6 H 0.000000 7 H 1.765123 0.000000 8 H 3.077583 2.513863 0.000000 9 H 2.537651 3.073764 1.750730 0.000000 10 C 3.418269 2.851744 2.798593 3.470857 0.000000 11 H 4.036337 3.052752 2.616811 3.788278 1.093608 12 H 2.963412 2.272632 3.190068 3.797449 1.091611 13 H 4.259602 3.862365 3.792292 4.310014 1.091660 14 H 2.562092 3.211455 3.040487 2.472111 2.120919 15 C 4.782307 5.397847 4.119767 3.390352 3.674985 16 H 5.023468 5.640850 4.755854 4.135978 3.621963 17 H 4.358800 5.294244 4.191087 3.029280 4.115671 18 H 5.797221 6.370974 4.814484 4.126003 4.579939 19 C 5.447308 5.220592 3.603002 4.020258 2.885923 20 H 5.740405 5.520495 4.333747 4.723305 2.831643 21 H 6.334239 6.200061 4.343657 4.618748 3.974946 22 H 5.545280 4.979141 3.286578 4.167076 2.817691 23 H 4.398138 4.540064 2.477610 2.270894 3.338074 11 12 13 14 15 11 H 0.000000 12 H 1.762781 0.000000 13 H 1.765619 1.755352 0.000000 14 H 3.053512 2.421850 2.500472 0.000000 15 C 4.274510 4.474437 3.622571 2.464587 0.000000 16 H 4.366104 4.346812 3.283114 2.513166 1.094889 17 H 4.809910 4.732807 4.234846 2.402512 1.093302 18 H 5.037757 5.462965 4.461509 3.548764 1.093591 19 C 2.854817 3.973974 2.769365 3.349967 2.514193 20 H 2.961773 3.863369 2.304953 3.463699 2.791303 21 H 3.902509 5.060486 3.818036 4.202727 2.734551 22 H 2.374128 3.873609 2.898462 3.823910 3.482078 23 H 3.456490 4.210710 3.780557 2.841638 2.129509 16 17 18 19 20 16 H 0.000000 17 H 1.765884 0.000000 18 H 1.766846 1.766930 0.000000 19 C 2.803573 3.475505 2.738137 0.000000 20 H 2.637378 3.815111 3.091134 1.093140 0.000000 21 H 3.140474 3.726160 2.503303 1.093201 1.761127 22 H 3.815661 4.338819 3.748438 1.091851 1.765914 23 H 3.053495 2.481787 2.476252 2.118968 3.053280 21 22 23 21 H 0.000000 22 H 1.760829 0.000000 23 H 2.424279 2.490874 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119995 -0.324564 0.308378 2 6 0 0.282485 0.034684 -0.301419 3 6 0 1.405064 -0.488084 0.613570 4 6 0 2.818973 -0.390626 0.036893 5 1 0 3.542439 -0.866565 0.703273 6 1 0 2.883423 -0.892832 -0.933215 7 1 0 3.138318 0.644034 -0.103317 8 1 0 1.360680 0.046675 1.570802 9 1 0 1.191412 -1.537405 0.844789 10 6 0 0.477210 1.517329 -0.640257 11 1 0 0.502469 2.141134 0.257633 12 1 0 1.416836 1.670923 -1.174229 13 1 0 -0.321154 1.891380 -1.284014 14 1 0 0.369609 -0.511529 -1.248905 15 6 0 -1.868681 -1.311177 -0.597133 16 1 0 -2.100055 -0.853728 -1.564598 17 1 0 -1.270388 -2.205914 -0.788973 18 1 0 -2.812616 -1.630569 -0.146669 19 6 0 -2.023301 0.868561 0.646250 20 1 0 -2.325423 1.420254 -0.247793 21 1 0 -2.935476 0.516227 1.135009 22 1 0 -1.539856 1.572699 1.326405 23 1 0 -0.930741 -0.841529 1.256109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8618833 1.5080334 1.2965095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.0808732378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.48D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.003850 0.001580 -0.003675 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474234351 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0052 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 -0.000286775 0.000266895 -0.000234758 2 6 0.000095747 -0.000530231 -0.000035973 3 6 0.000321349 0.000290657 -0.000064536 4 6 0.000294824 0.000150774 -0.000002020 5 1 -0.000001972 0.000032935 0.000109376 6 1 0.000045526 -0.000049702 0.000047721 7 1 0.000059171 0.000068153 -0.000084353 8 1 -0.000081677 0.000048764 0.000054752 9 1 0.000382517 -0.000008676 0.000212400 10 6 -0.000802030 -0.000144511 0.000112730 11 1 -0.000105799 0.000052024 0.000018686 12 1 -0.000069814 -0.000144988 -0.000109845 13 1 -0.000040109 -0.000192711 0.000252529 14 1 0.000153301 0.000149838 -0.000295884 15 6 -0.000131738 0.000126446 0.000130951 16 1 0.000028587 0.000009279 -0.000036554 17 1 -0.000022607 0.000110745 -0.000059151 18 1 0.000007313 -0.000035248 0.000065935 19 6 0.000077721 -0.000211275 -0.000112754 20 1 0.000136243 -0.000009836 -0.000127399 21 1 -0.000001071 -0.000051237 0.000000467 22 1 -0.000067148 -0.000086865 -0.000007498 23 1 0.000008441 0.000158768 0.000165177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802030 RMS 0.000180408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065874 RMS 0.000196434 Search for a saddle point. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00608 0.00026 0.00260 0.00311 0.00340 Eigenvalues --- 0.00383 0.03077 0.03364 0.03858 0.04717 Eigenvalues --- 0.04730 0.04922 0.04996 0.05284 0.05359 Eigenvalues --- 0.05371 0.05396 0.05483 0.05496 0.05506 Eigenvalues --- 0.05517 0.05729 0.08560 0.12417 0.15931 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16049 Eigenvalues --- 0.16085 0.17197 0.17537 0.17730 0.22006 Eigenvalues --- 0.23031 0.28356 0.28893 0.28989 0.29216 Eigenvalues --- 0.29419 0.30852 0.33856 0.33985 0.34212 Eigenvalues --- 0.34367 0.34375 0.34414 0.34430 0.34441 Eigenvalues --- 0.34445 0.34453 0.34464 0.34498 0.34573 Eigenvalues --- 0.34589 0.34653 0.34737 Eigenvectors required to have negative eigenvalues: D4 D5 D1 D2 D7 1 -0.34568 -0.33949 -0.33667 -0.33047 -0.32157 D6 D8 D3 D9 D39 1 -0.31897 -0.31537 -0.30996 -0.29486 0.07050 RFO step: Lambda0=1.095203623D-05 Lambda=-4.14110521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01392065 RMS(Int)= 0.00010485 Iteration 2 RMS(Cart)= 0.00012124 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96865 0.00020 0.00000 -0.00121 -0.00121 2.96744 R2 2.89929 0.00018 0.00000 0.00099 0.00099 2.90028 R3 2.89916 0.00034 0.00000 0.00051 0.00051 2.89966 R4 2.07118 -0.00004 0.00000 -0.00020 -0.00020 2.07098 R5 2.90961 0.00107 0.00000 0.00411 0.00411 2.91372 R6 2.89749 0.00098 0.00000 0.00253 0.00253 2.90002 R7 2.07325 -0.00001 0.00000 -0.00009 -0.00009 2.07316 R8 2.89146 0.00013 0.00000 0.00021 0.00021 2.89167 R9 2.07374 -0.00009 0.00000 -0.00014 -0.00014 2.07360 R10 2.07025 0.00008 0.00000 0.00020 0.00020 2.07045 R11 2.06490 0.00003 0.00000 0.00009 0.00009 2.06499 R12 2.06791 -0.00005 0.00000 -0.00014 -0.00014 2.06777 R13 2.06332 -0.00012 0.00000 -0.00039 -0.00039 2.06293 R14 2.06662 -0.00009 0.00000 -0.00005 -0.00005 2.06657 R15 2.06285 -0.00012 0.00000 -0.00050 -0.00050 2.06235 R16 2.06294 -0.00005 0.00000 0.00019 0.00019 2.06313 R17 2.06904 -0.00004 0.00000 -0.00003 -0.00003 2.06901 R18 2.06604 0.00006 0.00000 0.00016 0.00016 2.06620 R19 2.06659 -0.00007 0.00000 -0.00020 -0.00020 2.06639 R20 2.06573 -0.00015 0.00000 -0.00016 -0.00016 2.06558 R21 2.06585 -0.00000 0.00000 -0.00007 -0.00007 2.06578 R22 2.06330 0.00004 0.00000 0.00038 0.00038 2.06368 A1 1.93223 -0.00015 0.00000 -0.00057 -0.00057 1.93166 A2 2.01894 0.00027 0.00000 -0.00044 -0.00044 2.01850 A3 1.86435 -0.00014 0.00000 -0.00134 -0.00134 1.86302 A4 1.92066 -0.00001 0.00000 0.00196 0.00196 1.92262 A5 1.86638 0.00009 0.00000 -0.00055 -0.00056 1.86582 A6 1.85257 -0.00007 0.00000 0.00086 0.00086 1.85343 A7 1.92046 -0.00033 0.00000 -0.00105 -0.00106 1.91940 A8 2.00456 0.00013 0.00000 -0.00100 -0.00100 2.00356 A9 1.86740 -0.00012 0.00000 -0.00380 -0.00380 1.86360 A10 1.94663 0.00039 0.00000 0.00596 0.00596 1.95258 A11 1.86114 -0.00001 0.00000 -0.00195 -0.00196 1.85918 A12 1.85510 -0.00007 0.00000 0.00135 0.00135 1.85644 A13 2.01322 0.00048 0.00000 0.00346 0.00346 2.01668 A14 1.90015 -0.00024 0.00000 -0.00114 -0.00114 1.89901 A15 1.88435 0.00021 0.00000 0.00227 0.00227 1.88662 A16 1.91250 -0.00008 0.00000 -0.00037 -0.00037 1.91213 A17 1.89733 -0.00044 0.00000 -0.00321 -0.00321 1.89412 A18 1.84914 0.00004 0.00000 -0.00138 -0.00138 1.84776 A19 1.93289 0.00015 0.00000 0.00077 0.00077 1.93366 A20 1.93833 0.00008 0.00000 0.00028 0.00028 1.93861 A21 1.95954 -0.00008 0.00000 -0.00011 -0.00011 1.95943 A22 1.87733 -0.00010 0.00000 -0.00035 -0.00035 1.87697 A23 1.87278 -0.00005 0.00000 -0.00058 -0.00058 1.87220 A24 1.87950 -0.00001 0.00000 -0.00007 -0.00007 1.87943 A25 1.95311 -0.00001 0.00000 -0.00004 -0.00004 1.95307 A26 1.93208 0.00012 0.00000 0.00037 0.00037 1.93244 A27 1.94848 0.00040 0.00000 0.00224 0.00224 1.95072 A28 1.87704 -0.00010 0.00000 -0.00047 -0.00047 1.87657 A29 1.88138 -0.00019 0.00000 -0.00087 -0.00087 1.88051 A30 1.86799 -0.00026 0.00000 -0.00141 -0.00141 1.86657 A31 1.93474 0.00002 0.00000 -0.00018 -0.00018 1.93456 A32 1.94206 0.00017 0.00000 0.00079 0.00079 1.94285 A33 1.94540 -0.00010 0.00000 -0.00011 -0.00011 1.94529 A34 1.87813 -0.00006 0.00000 -0.00042 -0.00042 1.87771 A35 1.87926 0.00000 0.00000 -0.00005 -0.00005 1.87921 A36 1.88138 -0.00004 0.00000 -0.00005 -0.00005 1.88132 A37 1.95531 0.00006 0.00000 0.00031 0.00031 1.95562 A38 1.91676 0.00002 0.00000 -0.00052 -0.00052 1.91624 A39 1.95846 0.00011 0.00000 0.00084 0.00084 1.95931 A40 1.87308 -0.00007 0.00000 -0.00026 -0.00026 1.87283 A41 1.88218 -0.00008 0.00000 -0.00017 -0.00017 1.88202 A42 1.87423 -0.00006 0.00000 -0.00027 -0.00027 1.87395 D1 -2.00167 0.00013 0.00000 0.01098 0.01098 -1.99070 D2 2.06789 -0.00021 0.00000 0.00455 0.00455 2.07244 D3 0.01370 -0.00012 0.00000 0.00605 0.00605 0.01975 D4 2.08170 0.00005 0.00000 0.00914 0.00914 2.09084 D5 -0.13192 -0.00029 0.00000 0.00271 0.00271 -0.12921 D6 -2.18611 -0.00020 0.00000 0.00421 0.00421 -2.18190 D7 0.02429 0.00008 0.00000 0.00926 0.00926 0.03354 D8 -2.18934 -0.00027 0.00000 0.00283 0.00283 -2.18650 D9 2.03966 -0.00017 0.00000 0.00433 0.00433 2.04399 D10 -1.12645 -0.00017 0.00000 0.01508 0.01508 -1.11138 D11 0.96296 -0.00012 0.00000 0.01495 0.01495 0.97791 D12 3.06367 -0.00013 0.00000 0.01534 0.01534 3.07901 D13 1.12722 0.00006 0.00000 0.01558 0.01558 1.14281 D14 -3.06655 0.00011 0.00000 0.01545 0.01545 -3.05110 D15 -0.96584 0.00010 0.00000 0.01585 0.01585 -0.94999 D16 3.13202 0.00003 0.00000 0.01729 0.01729 -3.13388 D17 -1.06175 0.00008 0.00000 0.01715 0.01715 -1.04459 D18 1.03896 0.00007 0.00000 0.01755 0.01755 1.05651 D19 1.14027 0.00008 0.00000 0.01887 0.01887 1.15913 D20 -3.06319 0.00004 0.00000 0.01840 0.01840 -3.04479 D21 -0.98000 0.00005 0.00000 0.01824 0.01824 -0.96176 D22 -1.06541 0.00007 0.00000 0.01831 0.01831 -1.04710 D23 1.01432 0.00004 0.00000 0.01784 0.01785 1.03216 D24 3.09751 0.00005 0.00000 0.01769 0.01769 3.11520 D25 -3.07896 0.00001 0.00000 0.01753 0.01753 -3.06143 D26 -0.99923 -0.00003 0.00000 0.01706 0.01706 -0.98217 D27 1.08395 -0.00002 0.00000 0.01691 0.01691 1.10086 D28 2.98900 -0.00026 0.00000 -0.00917 -0.00917 2.97983 D29 -1.13649 -0.00021 0.00000 -0.00806 -0.00805 -1.14454 D30 0.86344 -0.00018 0.00000 -0.00907 -0.00907 0.85437 D31 -1.04849 -0.00006 0.00000 -0.00667 -0.00666 -1.05516 D32 1.10920 -0.00001 0.00000 -0.00555 -0.00555 1.10365 D33 3.10913 0.00003 0.00000 -0.00657 -0.00657 3.10256 D34 0.96967 0.00005 0.00000 -0.00309 -0.00309 0.96659 D35 3.12737 0.00010 0.00000 -0.00197 -0.00197 3.12540 D36 -1.15589 0.00014 0.00000 -0.00299 -0.00299 -1.15888 D37 1.17519 0.00004 0.00000 -0.01953 -0.01953 1.15566 D38 -3.01441 -0.00001 0.00000 -0.01990 -0.01990 -3.03431 D39 -0.93532 0.00001 0.00000 -0.01997 -0.01997 -0.95529 D40 -1.02499 0.00006 0.00000 -0.02239 -0.02238 -1.04737 D41 1.06859 0.00001 0.00000 -0.02276 -0.02275 1.04584 D42 -3.13550 0.00003 0.00000 -0.02282 -0.02282 3.12486 D43 -3.04686 -0.00009 0.00000 -0.02392 -0.02392 -3.07078 D44 -0.95328 -0.00013 0.00000 -0.02429 -0.02429 -0.97757 D45 1.12581 -0.00011 0.00000 -0.02435 -0.02436 1.10146 D46 -3.04732 -0.00011 0.00000 -0.02373 -0.02373 -3.07105 D47 -0.96259 -0.00008 0.00000 -0.02348 -0.02348 -0.98607 D48 1.14283 -0.00010 0.00000 -0.02345 -0.02345 1.11938 D49 1.08469 -0.00007 0.00000 -0.02446 -0.02446 1.06023 D50 -3.11376 -0.00005 0.00000 -0.02422 -0.02422 -3.13798 D51 -1.00835 -0.00006 0.00000 -0.02419 -0.02419 -1.03253 D52 -0.92876 0.00016 0.00000 -0.02084 -0.02084 -0.94961 D53 1.15597 0.00019 0.00000 -0.02060 -0.02060 1.13537 D54 -3.02180 0.00017 0.00000 -0.02057 -0.02057 -3.04236 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.052925 0.001800 NO RMS Displacement 0.013926 0.001200 NO Predicted change in Energy=-1.550339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007422 -0.052640 -0.006702 2 6 0 -0.055459 -0.001768 1.561518 3 6 0 1.370743 0.061424 2.144045 4 6 0 1.458222 0.337266 3.646637 5 1 0 2.499517 0.436438 3.962805 6 1 0 0.944617 1.267884 3.906380 7 1 0 1.014017 -0.463605 4.240776 8 1 0 1.889475 -0.877294 1.912105 9 1 0 1.920606 0.846584 1.613393 10 6 0 -0.888571 -1.116276 2.208722 11 1 0 -0.438859 -2.101655 2.058041 12 1 0 -0.977398 -0.956746 3.284685 13 1 0 -1.903211 -1.148617 1.806970 14 1 0 -0.543650 0.943768 1.828345 15 6 0 -0.595542 1.220991 -0.614809 16 1 0 -1.660260 1.301905 -0.372777 17 1 0 -0.100576 2.117364 -0.231374 18 1 0 -0.501371 1.227437 -1.704213 19 6 0 -0.615810 -1.295145 -0.656515 20 1 0 -1.698336 -1.335223 -0.510570 21 1 0 -0.433324 -1.280175 -1.734233 22 1 0 -0.191268 -2.222767 -0.266828 23 1 0 1.068674 -0.064640 -0.279888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570304 0.000000 3 C 2.548993 1.541877 0.000000 4 C 3.950156 2.598826 1.530204 0.000000 5 H 4.712401 3.533569 2.173167 1.092745 0.000000 6 H 4.234894 2.847902 2.177833 1.094215 1.764143 7 H 4.384426 2.921557 2.190706 1.091657 1.758993 8 H 2.811405 2.161533 1.097301 2.160957 2.510660 9 H 2.663378 2.151098 1.095635 2.146458 2.454200 10 C 2.615765 1.534626 2.548659 3.112527 4.119086 11 H 2.942922 2.191588 2.821518 3.474319 4.324823 12 H 3.552535 2.175146 2.802053 2.781677 3.806540 13 H 2.853260 2.188538 3.506650 4.109922 5.152091 14 H 2.159607 1.097071 2.131455 2.771556 3.751556 15 C 1.534762 2.554061 3.580802 4.812363 5.581171 16 H 2.179442 2.831333 4.130395 5.177948 6.070424 17 H 2.184275 2.776188 3.469047 4.542859 5.213170 18 H 2.186095 3.517781 4.435481 5.767496 6.461123 19 C 1.534436 2.628019 3.691856 5.048117 5.834531 20 H 2.192832 2.961536 4.291486 5.481191 6.385283 21 H 2.164593 3.555148 4.482810 5.928560 6.633593 22 H 2.194674 2.879953 3.670111 4.958810 5.674636 23 H 1.095915 2.158334 2.445933 3.966217 4.505424 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 H 3.077609 2.521958 0.000000 9 H 2.527417 3.072725 1.749844 0.000000 10 C 3.453526 2.859206 2.804038 3.478320 0.000000 11 H 4.084625 3.091664 2.634671 3.802222 1.093580 12 H 3.004934 2.263411 3.179505 3.800479 1.091347 13 H 4.284522 3.860423 3.803832 4.317392 1.091762 14 H 2.576475 3.197944 3.040293 2.475521 2.123073 15 C 4.776551 5.385652 4.118665 3.381725 3.677093 16 H 5.009764 5.617264 4.750812 4.120047 3.620393 17 H 4.351443 5.282409 4.186022 3.017155 4.126916 18 H 5.794073 6.363876 4.819108 4.125231 4.577551 19 C 5.461141 5.227929 3.612320 4.021553 2.883743 20 H 5.768087 5.540024 4.353325 4.729507 2.845735 21 H 6.340966 6.201799 4.342060 4.612015 3.972532 22 H 5.557927 4.986568 3.299627 4.173267 2.799804 23 H 4.394981 4.538564 2.477692 2.267296 3.336154 11 12 13 14 15 11 H 0.000000 12 H 1.762243 0.000000 13 H 1.765119 1.754305 0.000000 14 H 3.055870 2.433314 2.495383 0.000000 15 C 4.267160 4.482678 3.631812 2.459379 0.000000 16 H 4.357169 4.352567 3.288675 2.493996 1.094874 17 H 4.812066 4.752015 4.250997 2.411656 1.093388 18 H 5.024074 5.466842 4.465333 3.544181 1.093486 19 C 2.837355 3.972193 2.783457 3.345514 2.516563 20 H 2.961666 3.881619 2.334050 3.463758 2.785902 21 H 3.880232 5.058672 3.836404 4.201196 2.745042 22 H 2.341151 3.851501 2.895719 3.813249 3.484824 23 H 3.447897 4.205764 3.789734 2.839212 2.129468 16 17 18 19 20 16 H 0.000000 17 H 1.765667 0.000000 18 H 1.766717 1.766879 0.000000 19 C 2.813548 3.477273 2.733896 0.000000 20 H 2.641000 3.814596 3.069973 1.093055 0.000000 21 H 3.166397 3.729956 2.508714 1.093161 1.760862 22 H 3.820010 4.341223 3.750486 1.092050 1.765899 23 H 3.053384 2.476013 2.482580 2.119781 3.053512 21 22 23 21 H 0.000000 22 H 1.760780 0.000000 23 H 2.418396 2.499027 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118200 -0.326312 0.307988 2 6 0 0.281774 0.042583 -0.300160 3 6 0 1.407655 -0.484472 0.611974 4 6 0 2.821983 -0.391864 0.035238 5 1 0 3.547597 -0.849559 0.712063 6 1 0 2.890712 -0.913905 -0.923957 7 1 0 3.136070 0.641098 -0.126175 8 1 0 1.365893 0.049229 1.569831 9 1 0 1.194408 -1.533778 0.844134 10 6 0 0.466308 1.528647 -0.635775 11 1 0 0.467223 2.152627 0.262314 12 1 0 1.414083 1.693308 -1.151185 13 1 0 -0.322535 1.895779 -1.295234 14 1 0 0.368266 -0.501631 -1.248799 15 6 0 -1.857245 -1.321027 -0.597467 16 1 0 -2.076830 -0.872149 -1.571654 17 1 0 -1.257968 -2.218220 -0.774697 18 1 0 -2.806647 -1.635344 -0.155253 19 6 0 -2.030114 0.861081 0.644149 20 1 0 -2.350428 1.399003 -0.251847 21 1 0 -2.931703 0.504124 1.148849 22 1 0 -1.546240 1.578773 1.310000 23 1 0 -0.924873 -0.841167 1.255922 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8451984 1.5091461 1.2943337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9131783889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.52D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000049 0.000205 -0.001843 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474224567 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0052 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 -0.000110971 0.000183833 -0.000296508 2 6 0.000161533 0.000304734 0.000312520 3 6 -0.000041606 -0.000369474 -0.000061666 4 6 -0.000107721 0.000075237 -0.000063987 5 1 0.000005098 0.000079117 -0.000048401 6 1 -0.000058058 -0.000063274 0.000036349 7 1 0.000018045 -0.000070381 0.000036580 8 1 -0.000077877 -0.000076543 0.000104136 9 1 -0.000008392 -0.000066718 -0.000065296 10 6 0.000166316 0.000101786 0.000225004 11 1 -0.000031627 0.000138895 0.000172592 12 1 -0.000048875 -0.000016875 0.000099653 13 1 0.000137999 0.000012260 -0.000104229 14 1 -0.000027833 0.000007319 0.000146097 15 6 -0.000186657 -0.000195342 0.000093925 16 1 0.000011218 -0.000060905 -0.000101274 17 1 -0.000007418 -0.000008505 0.000022924 18 1 0.000081411 0.000013713 -0.000013096 19 6 0.000209976 -0.000071161 -0.000301575 20 1 0.000024052 -0.000013673 0.000049559 21 1 -0.000084904 -0.000032972 -0.000054556 22 1 -0.000037764 0.000147572 -0.000150833 23 1 0.000014054 -0.000018642 -0.000037918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369474 RMS 0.000125062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786176 RMS 0.000151885 Search for a saddle point. Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00392 0.00168 0.00252 0.00289 0.00352 Eigenvalues --- 0.00481 0.03078 0.03368 0.03941 0.04717 Eigenvalues --- 0.04733 0.04937 0.04994 0.05289 0.05360 Eigenvalues --- 0.05371 0.05398 0.05486 0.05504 0.05509 Eigenvalues --- 0.05522 0.05755 0.08559 0.12420 0.15924 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16015 0.16063 Eigenvalues --- 0.16114 0.17204 0.17595 0.17810 0.22042 Eigenvalues --- 0.23477 0.28367 0.28906 0.28990 0.29239 Eigenvalues --- 0.29568 0.31474 0.33858 0.33987 0.34212 Eigenvalues --- 0.34367 0.34376 0.34415 0.34433 0.34443 Eigenvalues --- 0.34445 0.34454 0.34464 0.34498 0.34574 Eigenvalues --- 0.34591 0.34674 0.34867 Eigenvectors required to have negative eigenvalues: D5 D4 D2 D6 D1 1 -0.35403 -0.34511 -0.33654 -0.33379 -0.32762 D8 D3 D7 D9 D20 1 -0.32507 -0.31630 -0.31615 -0.30483 0.05304 RFO step: Lambda0=1.591726841D-05 Lambda=-4.23419266D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822747 RMS(Int)= 0.00013267 Iteration 2 RMS(Cart)= 0.00016613 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96744 0.00079 0.00000 0.00236 0.00236 2.96981 R2 2.90028 -0.00017 0.00000 -0.00046 -0.00046 2.89982 R3 2.89966 0.00012 0.00000 0.00061 0.00061 2.90027 R4 2.07098 0.00002 0.00000 0.00015 0.00015 2.07113 R5 2.91372 -0.00029 0.00000 -0.00045 -0.00045 2.91328 R6 2.90002 -0.00013 0.00000 0.00047 0.00047 2.90049 R7 2.07316 0.00005 0.00000 0.00016 0.00016 2.07333 R8 2.89167 -0.00004 0.00000 0.00037 0.00037 2.89203 R9 2.07360 0.00001 0.00000 -0.00015 -0.00015 2.07345 R10 2.07045 -0.00002 0.00000 0.00005 0.00005 2.07050 R11 2.06499 -0.00000 0.00000 0.00001 0.00001 2.06500 R12 2.06777 -0.00002 0.00000 -0.00007 -0.00007 2.06770 R13 2.06293 0.00006 0.00000 0.00008 0.00008 2.06301 R14 2.06657 -0.00016 0.00000 -0.00028 -0.00028 2.06629 R15 2.06235 0.00010 0.00000 0.00023 0.00023 2.06257 R16 2.06313 -0.00009 0.00000 -0.00042 -0.00042 2.06271 R17 2.06901 -0.00004 0.00000 -0.00016 -0.00016 2.06885 R18 2.06620 -0.00000 0.00000 0.00009 0.00009 2.06629 R19 2.06639 0.00002 0.00000 0.00008 0.00008 2.06647 R20 2.06558 -0.00002 0.00000 -0.00005 -0.00005 2.06553 R21 2.06578 0.00004 0.00000 0.00012 0.00012 2.06590 R22 2.06368 -0.00019 0.00000 -0.00055 -0.00055 2.06312 A1 1.93166 -0.00014 0.00000 -0.00115 -0.00115 1.93051 A2 2.01850 0.00055 0.00000 0.00331 0.00331 2.02180 A3 1.86302 -0.00012 0.00000 0.00013 0.00013 1.86315 A4 1.92262 -0.00033 0.00000 -0.00230 -0.00230 1.92031 A5 1.86582 0.00017 0.00000 0.00050 0.00049 1.86631 A6 1.85343 -0.00012 0.00000 -0.00052 -0.00053 1.85290 A7 1.91940 -0.00001 0.00000 -0.00028 -0.00028 1.91913 A8 2.00356 0.00052 0.00000 0.00336 0.00336 2.00692 A9 1.86360 -0.00015 0.00000 0.00052 0.00052 1.86412 A10 1.95258 -0.00047 0.00000 -0.00338 -0.00338 1.94920 A11 1.85918 0.00021 0.00000 0.00067 0.00067 1.85984 A12 1.85644 -0.00010 0.00000 -0.00088 -0.00088 1.85556 A13 2.01668 -0.00020 0.00000 -0.00126 -0.00126 2.01542 A14 1.89901 0.00010 0.00000 -0.00036 -0.00036 1.89865 A15 1.88662 -0.00001 0.00000 0.00157 0.00157 1.88820 A16 1.91213 0.00002 0.00000 -0.00070 -0.00070 1.91143 A17 1.89412 0.00011 0.00000 0.00042 0.00042 1.89454 A18 1.84776 -0.00001 0.00000 0.00052 0.00052 1.84827 A19 1.93366 -0.00005 0.00000 0.00026 0.00026 1.93392 A20 1.93861 0.00005 0.00000 0.00003 0.00003 1.93864 A21 1.95943 0.00000 0.00000 -0.00041 -0.00041 1.95902 A22 1.87697 0.00000 0.00000 0.00004 0.00004 1.87701 A23 1.87220 0.00003 0.00000 0.00018 0.00018 1.87238 A24 1.87943 -0.00003 0.00000 -0.00009 -0.00009 1.87933 A25 1.95307 0.00008 0.00000 -0.00029 -0.00029 1.95278 A26 1.93244 0.00008 0.00000 0.00002 0.00002 1.93247 A27 1.95072 -0.00016 0.00000 0.00044 0.00044 1.95116 A28 1.87657 -0.00009 0.00000 -0.00074 -0.00074 1.87583 A29 1.88051 0.00004 0.00000 0.00012 0.00012 1.88063 A30 1.86657 0.00005 0.00000 0.00044 0.00044 1.86702 A31 1.93456 0.00002 0.00000 0.00002 0.00002 1.93457 A32 1.94285 -0.00001 0.00000 0.00074 0.00074 1.94359 A33 1.94529 -0.00005 0.00000 -0.00057 -0.00057 1.94472 A34 1.87771 0.00003 0.00000 0.00021 0.00021 1.87792 A35 1.87921 0.00000 0.00000 0.00002 0.00002 1.87923 A36 1.88132 0.00001 0.00000 -0.00043 -0.00043 1.88089 A37 1.95562 -0.00005 0.00000 -0.00048 -0.00048 1.95515 A38 1.91624 0.00010 0.00000 0.00035 0.00035 1.91659 A39 1.95931 0.00004 0.00000 0.00054 0.00054 1.95984 A40 1.87283 -0.00004 0.00000 -0.00051 -0.00051 1.87232 A41 1.88202 -0.00000 0.00000 -0.00000 -0.00000 1.88201 A42 1.87395 -0.00007 0.00000 0.00007 0.00007 1.87402 D1 -1.99070 -0.00029 0.00000 0.01894 0.01894 -1.97176 D2 2.07244 -0.00006 0.00000 0.02108 0.02108 2.09352 D3 0.01975 -0.00013 0.00000 0.01987 0.01986 0.03961 D4 2.09084 -0.00015 0.00000 0.02041 0.02041 2.11125 D5 -0.12921 0.00008 0.00000 0.02255 0.02255 -0.10666 D6 -2.18190 0.00001 0.00000 0.02133 0.02133 -2.16057 D7 0.03354 -0.00023 0.00000 0.01901 0.01900 0.05255 D8 -2.18650 -0.00001 0.00000 0.02115 0.02115 -2.16535 D9 2.04399 -0.00008 0.00000 0.01993 0.01993 2.06392 D10 -1.11138 -0.00022 0.00000 -0.02054 -0.02054 -1.13192 D11 0.97791 -0.00018 0.00000 -0.01977 -0.01977 0.95814 D12 3.07901 -0.00021 0.00000 -0.02020 -0.02020 3.05881 D13 1.14281 0.00012 0.00000 -0.01887 -0.01886 1.12394 D14 -3.05110 0.00017 0.00000 -0.01810 -0.01809 -3.06919 D15 -0.94999 0.00014 0.00000 -0.01853 -0.01853 -0.96852 D16 -3.13388 -0.00010 0.00000 -0.02038 -0.02038 3.12893 D17 -1.04459 -0.00005 0.00000 -0.01961 -0.01961 -1.06420 D18 1.05651 -0.00008 0.00000 -0.02004 -0.02004 1.03647 D19 1.15913 -0.00009 0.00000 -0.01663 -0.01663 1.14250 D20 -3.04479 -0.00009 0.00000 -0.01734 -0.01734 -3.06213 D21 -0.96176 -0.00008 0.00000 -0.01667 -0.01667 -0.97843 D22 -1.04710 -0.00004 0.00000 -0.01574 -0.01574 -1.06283 D23 1.03216 -0.00005 0.00000 -0.01644 -0.01644 1.01572 D24 3.11520 -0.00003 0.00000 -0.01578 -0.01577 3.09942 D25 -3.06143 -0.00000 0.00000 -0.01489 -0.01489 -3.07632 D26 -0.98217 -0.00001 0.00000 -0.01560 -0.01560 -0.99777 D27 1.10086 0.00000 0.00000 -0.01493 -0.01493 1.08593 D28 2.97983 -0.00015 0.00000 -0.00722 -0.00722 2.97261 D29 -1.14454 -0.00019 0.00000 -0.00936 -0.00936 -1.15390 D30 0.85437 -0.00015 0.00000 -0.00812 -0.00812 0.84625 D31 -1.05516 0.00017 0.00000 -0.00563 -0.00563 -1.06079 D32 1.10365 0.00013 0.00000 -0.00776 -0.00776 1.09589 D33 3.10256 0.00016 0.00000 -0.00652 -0.00652 3.09604 D34 0.96659 -0.00007 0.00000 -0.00806 -0.00806 0.95853 D35 3.12540 -0.00012 0.00000 -0.01019 -0.01019 3.11520 D36 -1.15888 -0.00008 0.00000 -0.00895 -0.00895 -1.16783 D37 1.15566 0.00005 0.00000 0.00873 0.00873 1.16439 D38 -3.03431 0.00004 0.00000 0.00761 0.00761 -3.02670 D39 -0.95529 0.00006 0.00000 0.00847 0.00847 -0.94682 D40 -1.04737 0.00003 0.00000 0.00924 0.00924 -1.03813 D41 1.04584 0.00003 0.00000 0.00812 0.00812 1.05396 D42 3.12486 0.00004 0.00000 0.00898 0.00898 3.13385 D43 -3.07078 0.00009 0.00000 0.01072 0.01072 -3.06006 D44 -0.97757 0.00008 0.00000 0.00960 0.00960 -0.96797 D45 1.10146 0.00010 0.00000 0.01046 0.01046 1.11191 D46 -3.07105 0.00007 0.00000 0.02249 0.02249 -3.04856 D47 -0.98607 0.00007 0.00000 0.02273 0.02273 -0.96333 D48 1.11938 0.00007 0.00000 0.02235 0.02235 1.14173 D49 1.06023 0.00007 0.00000 0.02446 0.02446 1.08469 D50 -3.13798 0.00007 0.00000 0.02471 0.02471 -3.11327 D51 -1.03253 0.00007 0.00000 0.02433 0.02433 -1.00820 D52 -0.94961 0.00001 0.00000 0.02400 0.02400 -0.92561 D53 1.13537 0.00001 0.00000 0.02424 0.02424 1.15961 D54 -3.04236 0.00000 0.00000 0.02386 0.02386 -3.01850 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.073729 0.001800 NO RMS Displacement 0.018226 0.001200 NO Predicted change in Energy=-1.343603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006472 -0.059393 -0.007275 2 6 0 -0.056668 -0.008815 1.562197 3 6 0 1.369135 0.062195 2.144173 4 6 0 1.453940 0.348446 3.645169 5 1 0 2.493233 0.475454 3.957968 6 1 0 0.917727 1.267155 3.901441 7 1 0 1.031394 -0.460217 4.244610 8 1 0 1.889354 -0.877556 1.920253 9 1 0 1.918525 0.844367 1.608590 10 6 0 -0.880251 -1.127842 2.214369 11 1 0 -0.418765 -2.108972 2.072930 12 1 0 -0.974596 -0.961827 3.289003 13 1 0 -1.892686 -1.174727 1.809107 14 1 0 -0.550883 0.933525 1.829591 15 6 0 -0.579233 1.223081 -0.613047 16 1 0 -1.647440 1.307354 -0.388561 17 1 0 -0.086219 2.113505 -0.213446 18 1 0 -0.466322 1.238875 -1.700618 19 6 0 -0.633669 -1.290433 -0.663204 20 1 0 -1.714723 -1.323401 -0.505246 21 1 0 -0.463930 -1.265375 -1.742883 22 1 0 -0.212400 -2.225382 -0.288583 23 1 0 1.067662 -0.085506 -0.280029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571555 0.000000 3 C 2.549581 1.541639 0.000000 4 C 3.949917 2.597757 1.530399 0.000000 5 H 4.710965 3.532171 2.173530 1.092752 0.000000 6 H 4.227076 2.837183 2.178001 1.094178 1.764145 7 H 4.391998 2.929673 2.190620 1.091700 1.759152 8 H 2.816026 2.160999 1.097224 2.160556 2.519442 9 H 2.661531 2.152082 1.095660 2.146958 2.446623 10 C 2.619840 1.534874 2.545751 3.110476 4.122025 11 H 2.951077 2.191489 2.813473 3.466680 4.325779 12 H 3.555606 2.175473 2.802201 2.782347 3.813021 13 H 2.854823 2.188899 3.504528 4.109876 5.155288 14 H 2.161158 1.097157 2.131817 2.767301 3.742521 15 C 1.534520 2.553885 3.570162 4.799081 5.558163 16 H 2.179174 2.840478 4.130967 5.177745 6.060491 17 H 2.184624 2.767313 3.447361 4.514026 5.170830 18 H 2.185508 3.517173 4.419943 5.749583 6.431281 19 C 1.534758 2.632087 3.704348 5.060248 5.852444 20 H 2.192762 2.958311 4.295285 5.482831 6.392421 21 H 2.165181 3.559264 4.497974 5.942537 6.653946 22 H 2.195119 2.891852 3.694938 4.987553 5.713857 23 H 1.095993 2.159583 2.447337 3.967960 4.506390 6 7 8 9 10 6 H 0.000000 7 H 1.764794 0.000000 8 H 3.077166 2.512549 0.000000 9 H 2.537225 3.072058 1.750143 0.000000 10 C 3.437288 2.867401 2.796401 3.477027 0.000000 11 H 4.065453 3.088293 2.620518 3.794832 1.093431 12 H 2.987362 2.277892 3.175341 3.802140 1.091468 13 H 4.270723 3.872008 3.795325 4.317670 1.091540 14 H 2.561384 3.206000 3.040229 2.480879 2.122680 15 C 4.756410 5.387434 4.113904 3.364207 3.689408 16 H 4.998582 5.636199 4.755352 4.113280 3.646094 17 H 4.319318 5.267577 4.171571 2.991576 4.126875 18 H 5.770568 6.362059 4.810322 4.098047 4.593452 19 C 5.457478 5.248650 3.634607 4.028909 2.892691 20 H 5.749753 5.554041 4.367058 4.729483 2.851471 21 H 6.338855 6.223692 4.371146 4.621631 3.981467 22 H 5.570575 5.021223 3.333612 4.190879 2.813430 23 H 4.397371 4.540274 2.478662 2.270576 3.332094 11 12 13 14 15 11 H 0.000000 12 H 1.761739 0.000000 13 H 1.764896 1.754511 0.000000 14 H 3.055071 2.429358 2.499116 0.000000 15 C 4.282850 4.489558 3.652598 2.459903 0.000000 16 H 4.386327 4.373372 3.324247 2.502476 1.094788 17 H 4.813254 4.744895 4.262219 2.404633 1.093434 18 H 5.044800 5.477020 4.492010 3.544398 1.093530 19 C 2.864021 3.980471 2.776838 3.341686 2.514604 20 H 2.990588 3.882634 2.325941 3.449594 2.790256 21 H 3.908212 5.066833 3.829647 4.195866 2.735369 22 H 2.373369 3.869966 2.885748 3.818367 3.483065 23 H 3.440974 4.204373 3.783458 2.847562 2.129687 16 17 18 19 20 16 H 0.000000 17 H 1.765773 0.000000 18 H 1.766697 1.766674 0.000000 19 C 2.802081 3.476892 2.738911 0.000000 20 H 2.634201 3.814380 3.090741 1.093030 0.000000 21 H 3.139079 3.728093 2.504609 1.093228 1.760567 22 H 3.814388 4.341371 3.749586 1.091759 1.765640 23 H 3.053460 2.484255 2.474907 2.119717 3.053649 21 22 23 21 H 0.000000 22 H 1.760643 0.000000 23 H 2.424419 2.493532 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119496 -0.322997 0.307613 2 6 0 0.282190 0.049856 -0.297404 3 6 0 1.406720 -0.484008 0.612031 4 6 0 2.820085 -0.396419 0.031644 5 1 0 3.542560 -0.878429 0.694819 6 1 0 2.878414 -0.897262 -0.939428 7 1 0 3.146349 0.636024 -0.107717 8 1 0 1.370018 0.050017 1.569826 9 1 0 1.189744 -1.532509 0.844490 10 6 0 0.473408 1.537869 -0.621577 11 1 0 0.485031 2.153631 0.281912 12 1 0 1.418840 1.701388 -1.141886 13 1 0 -0.317659 1.915871 -1.271799 14 1 0 0.369310 -0.486876 -1.250337 15 6 0 -1.845409 -1.331622 -0.592652 16 1 0 -2.080862 -0.886947 -1.564962 17 1 0 -1.230857 -2.217555 -0.774437 18 1 0 -2.785307 -1.663974 -0.143272 19 6 0 -2.045868 0.858229 0.627021 20 1 0 -2.353242 1.393581 -0.274995 21 1 0 -2.954504 0.495224 1.114622 22 1 0 -1.579882 1.579388 1.301353 23 1 0 -0.927731 -0.827026 1.261753 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8428642 1.5112108 1.2907268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8283712923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.41D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000712 0.001077 -0.000712 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474235001 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0052 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 -0.000162042 0.000047941 -0.000080061 2 6 0.000076447 -0.000047386 0.000146922 3 6 0.000044939 -0.000065737 0.000007802 4 6 -0.000093353 0.000014264 -0.000066157 5 1 -0.000005647 -0.000008082 -0.000034769 6 1 0.000004335 0.000011704 0.000029602 7 1 -0.000045522 -0.000022540 0.000039689 8 1 0.000008336 -0.000023508 -0.000018570 9 1 -0.000100527 -0.000027488 -0.000055225 10 6 0.000156285 0.000088583 -0.000109179 11 1 0.000026634 -0.000054355 -0.000016299 12 1 0.000003143 0.000031350 0.000031207 13 1 0.000016130 0.000017446 -0.000067616 14 1 0.000010080 -0.000012789 -0.000036659 15 6 0.000022089 0.000063145 -0.000004239 16 1 -0.000012230 -0.000017440 -0.000000987 17 1 0.000019074 -0.000030181 -0.000013021 18 1 -0.000005040 -0.000004498 0.000007847 19 6 0.000028482 0.000072488 0.000093740 20 1 -0.000020175 0.000000616 0.000005455 21 1 0.000019770 -0.000009628 0.000014103 22 1 0.000012958 -0.000030894 0.000065000 23 1 -0.000004168 0.000006990 0.000061414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162042 RMS 0.000053052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237850 RMS 0.000058173 Search for a saddle point. Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00476 0.00166 0.00247 0.00295 0.00356 Eigenvalues --- 0.00489 0.03082 0.03371 0.03942 0.04716 Eigenvalues --- 0.04734 0.04919 0.04986 0.05290 0.05360 Eigenvalues --- 0.05372 0.05398 0.05487 0.05505 0.05512 Eigenvalues --- 0.05520 0.05722 0.08562 0.12427 0.15913 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16017 0.16070 Eigenvalues --- 0.16131 0.17203 0.17607 0.17905 0.22091 Eigenvalues --- 0.23759 0.28385 0.28913 0.28990 0.29248 Eigenvalues --- 0.29729 0.31991 0.33860 0.33989 0.34213 Eigenvalues --- 0.34367 0.34377 0.34415 0.34433 0.34443 Eigenvalues --- 0.34445 0.34454 0.34464 0.34498 0.34574 Eigenvalues --- 0.34592 0.34692 0.35022 Eigenvectors required to have negative eigenvalues: D5 D2 D4 D1 D8 1 0.35349 0.34432 0.33826 0.32909 0.32873 D6 D3 D7 D9 D53 1 0.32838 0.31921 0.31350 0.30362 -0.04033 RFO step: Lambda0=6.872105835D-09 Lambda=-2.66821422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206983 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96981 -0.00016 0.00000 -0.00027 -0.00027 2.96954 R2 2.89982 0.00000 0.00000 -0.00005 -0.00005 2.89977 R3 2.90027 -0.00012 0.00000 -0.00032 -0.00032 2.89995 R4 2.07113 -0.00002 0.00000 -0.00004 -0.00004 2.07109 R5 2.91328 -0.00022 0.00000 -0.00077 -0.00077 2.91251 R6 2.90049 -0.00024 0.00000 -0.00076 -0.00076 2.89973 R7 2.07333 -0.00002 0.00000 -0.00005 -0.00005 2.07328 R8 2.89203 -0.00004 0.00000 -0.00012 -0.00012 2.89191 R9 2.07345 0.00003 0.00000 0.00009 0.00009 2.07354 R10 2.07050 -0.00004 0.00000 -0.00013 -0.00013 2.07037 R11 2.06500 -0.00002 0.00000 -0.00004 -0.00004 2.06496 R12 2.06770 0.00001 0.00000 0.00003 0.00003 2.06773 R13 2.06301 0.00006 0.00000 0.00016 0.00016 2.06318 R14 2.06629 0.00006 0.00000 0.00012 0.00012 2.06641 R15 2.06257 0.00004 0.00000 0.00011 0.00011 2.06269 R16 2.06271 0.00001 0.00000 0.00001 0.00001 2.06272 R17 2.06885 0.00001 0.00000 0.00003 0.00003 2.06888 R18 2.06629 -0.00002 0.00000 -0.00006 -0.00006 2.06623 R19 2.06647 -0.00001 0.00000 -0.00002 -0.00002 2.06645 R20 2.06553 0.00002 0.00000 0.00005 0.00005 2.06557 R21 2.06590 -0.00001 0.00000 -0.00002 -0.00002 2.06588 R22 2.06312 0.00005 0.00000 0.00010 0.00010 2.06323 A1 1.93051 0.00011 0.00000 0.00046 0.00046 1.93097 A2 2.02180 -0.00021 0.00000 -0.00060 -0.00060 2.02121 A3 1.86315 -0.00000 0.00000 -0.00054 -0.00054 1.86261 A4 1.92031 0.00009 0.00000 0.00053 0.00053 1.92084 A5 1.86631 -0.00005 0.00000 -0.00005 -0.00005 1.86626 A6 1.85290 0.00005 0.00000 0.00017 0.00017 1.85307 A7 1.91913 0.00011 0.00000 0.00027 0.00027 1.91940 A8 2.00692 -0.00011 0.00000 -0.00047 -0.00047 2.00645 A9 1.86412 -0.00001 0.00000 -0.00006 -0.00006 1.86405 A10 1.94920 -0.00004 0.00000 -0.00059 -0.00059 1.94861 A11 1.85984 -0.00000 0.00000 0.00042 0.00042 1.86026 A12 1.85556 0.00007 0.00000 0.00055 0.00055 1.85611 A13 2.01542 -0.00016 0.00000 -0.00079 -0.00079 2.01463 A14 1.89865 0.00005 0.00000 0.00031 0.00031 1.89895 A15 1.88820 -0.00003 0.00000 -0.00076 -0.00076 1.88744 A16 1.91143 0.00005 0.00000 0.00055 0.00055 1.91198 A17 1.89454 0.00011 0.00000 0.00061 0.00061 1.89515 A18 1.84827 -0.00002 0.00000 0.00014 0.00014 1.84841 A19 1.93392 -0.00006 0.00000 -0.00037 -0.00037 1.93354 A20 1.93864 0.00004 0.00000 0.00025 0.00025 1.93890 A21 1.95902 0.00002 0.00000 0.00016 0.00016 1.95918 A22 1.87701 0.00000 0.00000 -0.00003 -0.00003 1.87698 A23 1.87238 0.00002 0.00000 0.00011 0.00011 1.87249 A24 1.87933 -0.00003 0.00000 -0.00013 -0.00013 1.87921 A25 1.95278 0.00001 0.00000 0.00018 0.00018 1.95296 A26 1.93247 -0.00001 0.00000 -0.00008 -0.00008 1.93239 A27 1.95116 -0.00008 0.00000 -0.00057 -0.00057 1.95059 A28 1.87583 0.00002 0.00000 0.00017 0.00017 1.87599 A29 1.88063 0.00002 0.00000 0.00008 0.00008 1.88071 A30 1.86702 0.00005 0.00000 0.00025 0.00025 1.86727 A31 1.93457 -0.00001 0.00000 -0.00003 -0.00003 1.93454 A32 1.94359 -0.00003 0.00000 -0.00018 -0.00018 1.94341 A33 1.94472 0.00000 0.00000 -0.00003 -0.00003 1.94469 A34 1.87792 0.00003 0.00000 0.00020 0.00020 1.87812 A35 1.87923 0.00000 0.00000 0.00002 0.00002 1.87925 A36 1.88089 0.00001 0.00000 0.00004 0.00004 1.88093 A37 1.95515 0.00000 0.00000 0.00008 0.00008 1.95523 A38 1.91659 0.00001 0.00000 0.00004 0.00004 1.91663 A39 1.95984 -0.00005 0.00000 -0.00027 -0.00027 1.95957 A40 1.87232 0.00001 0.00000 0.00012 0.00012 1.87244 A41 1.88201 0.00001 0.00000 0.00001 0.00001 1.88202 A42 1.87402 0.00002 0.00000 0.00004 0.00004 1.87406 D1 -1.97176 -0.00001 0.00000 -0.00078 -0.00078 -1.97254 D2 2.09352 0.00004 0.00000 0.00018 0.00018 2.09370 D3 0.03961 0.00003 0.00000 -0.00018 -0.00018 0.03943 D4 2.11125 -0.00007 0.00000 -0.00142 -0.00142 2.10983 D5 -0.10666 -0.00001 0.00000 -0.00046 -0.00046 -0.10712 D6 -2.16057 -0.00002 0.00000 -0.00083 -0.00083 -2.16139 D7 0.05255 -0.00001 0.00000 -0.00090 -0.00090 0.05165 D8 -2.16535 0.00004 0.00000 0.00006 0.00006 -2.16530 D9 2.06392 0.00003 0.00000 -0.00031 -0.00031 2.06361 D10 -1.13192 0.00005 0.00000 0.00240 0.00240 -1.12951 D11 0.95814 0.00006 0.00000 0.00251 0.00251 0.96065 D12 3.05881 0.00005 0.00000 0.00242 0.00242 3.06123 D13 1.12394 -0.00007 0.00000 0.00239 0.00239 1.12633 D14 -3.06919 -0.00006 0.00000 0.00250 0.00250 -3.06669 D15 -0.96852 -0.00006 0.00000 0.00241 0.00241 -0.96611 D16 3.12893 0.00002 0.00000 0.00283 0.00283 3.13176 D17 -1.06420 0.00003 0.00000 0.00294 0.00294 -1.06126 D18 1.03647 0.00002 0.00000 0.00285 0.00285 1.03932 D19 1.14250 0.00005 0.00000 0.00328 0.00328 1.14578 D20 -3.06213 0.00007 0.00000 0.00351 0.00351 -3.05862 D21 -0.97843 0.00007 0.00000 0.00341 0.00341 -0.97502 D22 -1.06283 -0.00002 0.00000 0.00267 0.00267 -1.06016 D23 1.01572 0.00000 0.00000 0.00290 0.00290 1.01862 D24 3.09942 0.00000 0.00000 0.00280 0.00280 3.10222 D25 -3.07632 -0.00004 0.00000 0.00238 0.00238 -3.07395 D26 -0.99777 -0.00002 0.00000 0.00260 0.00260 -0.99516 D27 1.08593 -0.00001 0.00000 0.00250 0.00250 1.08844 D28 2.97261 0.00004 0.00000 -0.00076 -0.00076 2.97184 D29 -1.15390 0.00004 0.00000 -0.00036 -0.00036 -1.15426 D30 0.84625 0.00003 0.00000 -0.00044 -0.00044 0.84581 D31 -1.06079 -0.00005 0.00000 -0.00164 -0.00164 -1.06243 D32 1.09589 -0.00005 0.00000 -0.00124 -0.00124 1.09465 D33 3.09604 -0.00006 0.00000 -0.00132 -0.00132 3.09472 D34 0.95853 0.00001 0.00000 -0.00105 -0.00105 0.95748 D35 3.11520 0.00000 0.00000 -0.00065 -0.00065 3.11456 D36 -1.16783 -0.00001 0.00000 -0.00073 -0.00073 -1.16855 D37 1.16439 0.00001 0.00000 0.00123 0.00123 1.16562 D38 -3.02670 0.00003 0.00000 0.00151 0.00151 -3.02520 D39 -0.94682 0.00004 0.00000 0.00139 0.00139 -0.94542 D40 -1.03813 -0.00001 0.00000 0.00176 0.00176 -1.03637 D41 1.05396 0.00001 0.00000 0.00204 0.00204 1.05600 D42 3.13385 0.00001 0.00000 0.00193 0.00193 3.13577 D43 -3.06006 -0.00002 0.00000 0.00125 0.00125 -3.05882 D44 -0.96797 -0.00000 0.00000 0.00153 0.00153 -0.96645 D45 1.11191 0.00000 0.00000 0.00141 0.00141 1.11333 D46 -3.04856 0.00001 0.00000 -0.00372 -0.00372 -3.05228 D47 -0.96333 0.00001 0.00000 -0.00383 -0.00383 -0.96717 D48 1.14173 0.00001 0.00000 -0.00370 -0.00370 1.13803 D49 1.08469 0.00002 0.00000 -0.00399 -0.00399 1.08070 D50 -3.11327 0.00001 0.00000 -0.00410 -0.00410 -3.11737 D51 -1.00820 0.00002 0.00000 -0.00397 -0.00397 -1.01218 D52 -0.92561 -0.00005 0.00000 -0.00478 -0.00478 -0.93039 D53 1.15961 -0.00006 0.00000 -0.00490 -0.00490 1.15472 D54 -3.01850 -0.00005 0.00000 -0.00477 -0.00477 -3.02327 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009425 0.001800 NO RMS Displacement 0.002070 0.001200 NO Predicted change in Energy=-1.330663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006113 -0.058586 -0.007111 2 6 0 -0.056347 -0.008571 1.562262 3 6 0 1.369192 0.061603 2.143907 4 6 0 1.453147 0.348313 3.644796 5 1 0 2.492638 0.471060 3.958557 6 1 0 0.920609 1.269448 3.900085 7 1 0 1.026407 -0.458218 4.244297 8 1 0 1.889162 -0.878349 1.920023 9 1 0 1.918264 0.843548 1.607808 10 6 0 -0.878979 -1.128233 2.213599 11 1 0 -0.416456 -2.108999 2.072520 12 1 0 -0.974474 -0.962162 3.288183 13 1 0 -1.890895 -1.175815 1.807109 14 1 0 -0.550601 0.933586 1.830125 15 6 0 -0.580166 1.223620 -0.612827 16 1 0 -1.647827 1.308738 -0.385998 17 1 0 -0.085536 2.113995 -0.215206 18 1 0 -0.469700 1.238222 -1.700655 19 6 0 -0.633261 -1.290241 -0.662233 20 1 0 -1.714652 -1.322564 -0.506301 21 1 0 -0.461302 -1.267115 -1.741592 22 1 0 -0.212997 -2.224680 -0.285059 23 1 0 1.067319 -0.084087 -0.279774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571411 0.000000 3 C 2.549374 1.541233 0.000000 4 C 3.949164 2.596707 1.530333 0.000000 5 H 4.710611 3.531233 2.173187 1.092728 0.000000 6 H 4.226838 2.837815 2.178136 1.094193 1.764119 7 H 4.390350 2.927089 2.190742 1.091787 1.759272 8 H 2.816332 2.160905 1.097270 2.160937 2.518077 9 H 2.660477 2.151110 1.095591 2.147303 2.448402 10 C 2.618985 1.534473 2.544571 3.109232 4.119517 11 H 2.950867 2.191310 2.811610 3.464945 4.321651 12 H 3.554850 2.175108 2.801827 2.781701 3.811088 13 H 2.852759 2.188144 3.503256 4.108853 5.153279 14 H 2.160965 1.097131 2.131764 2.765968 3.742386 15 C 1.534492 2.554151 3.570694 4.798736 5.559318 16 H 2.179139 2.839688 4.130153 5.175495 6.059729 17 H 2.184448 2.768670 3.448762 4.514952 5.173637 18 H 2.185453 3.517383 4.421155 5.750054 6.433558 19 C 1.534587 2.631327 3.702934 5.058503 5.850225 20 H 2.192684 2.958971 4.295302 5.482553 6.391662 21 H 2.165050 3.558563 4.495920 5.940361 6.651219 22 H 2.194818 2.889337 3.691922 4.983982 5.709269 23 H 1.095972 2.159033 2.446749 3.967124 4.505904 6 7 8 9 10 6 H 0.000000 7 H 1.764795 0.000000 8 H 3.077624 2.514579 0.000000 9 H 2.535989 3.072633 1.750215 0.000000 10 C 3.439714 2.864114 2.794859 3.475554 0.000000 11 H 4.067142 3.086025 2.617944 3.792679 1.093495 12 H 2.990961 2.274124 3.174791 3.801603 1.091526 13 H 4.273689 3.868524 3.793424 4.315929 1.091545 14 H 2.561640 3.201920 3.040334 2.480489 2.122730 15 C 4.756133 5.385285 4.114751 3.364198 3.689062 16 H 4.996891 5.631455 4.755141 4.112016 3.645251 17 H 4.319863 5.266864 4.172859 2.992095 4.128037 18 H 5.770808 6.360715 4.811799 4.099277 4.592277 19 C 5.457221 5.246026 3.633224 4.026962 2.890853 20 H 5.751467 5.552358 4.367133 4.728592 2.852011 21 H 6.338166 6.220808 4.368437 4.619060 3.979607 22 H 5.568610 5.017128 3.330775 4.187988 2.808739 23 H 4.395998 4.539698 2.478988 2.268828 3.330949 11 12 13 14 15 11 H 0.000000 12 H 1.761947 0.000000 13 H 1.765005 1.754723 0.000000 14 H 3.055171 2.428880 2.499298 0.000000 15 C 4.283017 4.488986 3.651217 2.460286 0.000000 16 H 4.386514 4.371498 3.322921 2.501169 1.094804 17 H 4.814237 4.746229 4.262855 2.406872 1.093403 18 H 5.044162 5.475855 4.489074 3.544821 1.093520 19 C 2.862908 3.978674 2.773515 3.341270 2.514907 20 H 2.992342 3.882765 2.324750 3.450234 2.789527 21 H 3.906178 5.065074 3.826924 4.196215 2.737152 22 H 2.369167 3.865470 2.879691 3.816100 3.483248 23 H 3.440224 4.203599 3.781267 2.846927 2.129608 16 17 18 19 20 16 H 0.000000 17 H 1.765888 0.000000 18 H 1.766714 1.766669 0.000000 19 C 2.803630 3.476875 2.738284 0.000000 20 H 2.634899 3.814275 3.087720 1.093054 0.000000 21 H 3.143326 3.728667 2.505686 1.093215 1.760655 22 H 3.814966 4.341109 3.749867 1.091814 1.765709 23 H 3.053402 2.482904 2.475850 2.119683 3.053605 21 22 23 21 H 0.000000 22 H 1.760703 0.000000 23 H 2.423459 2.494268 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119475 -0.322814 0.307503 2 6 0 0.282346 0.049148 -0.297374 3 6 0 1.406470 -0.483153 0.612790 4 6 0 2.819316 -0.396655 0.031151 5 1 0 3.542536 -0.874206 0.696698 6 1 0 2.878095 -0.902598 -0.937263 7 1 0 3.144228 0.635518 -0.113932 8 1 0 1.370004 0.052308 1.569844 9 1 0 1.188672 -1.531119 0.846567 10 6 0 0.473467 1.536664 -0.621992 11 1 0 0.486194 2.152819 0.281293 12 1 0 1.418316 1.699769 -1.143611 13 1 0 -0.318571 1.914163 -1.271331 14 1 0 0.369549 -0.488443 -1.249785 15 6 0 -1.846012 -1.331835 -0.591768 16 1 0 -2.079147 -0.888646 -1.565332 17 1 0 -1.232841 -2.219279 -0.770635 18 1 0 -2.787215 -1.661400 -0.143091 19 6 0 -2.044478 0.859417 0.626337 20 1 0 -2.353844 1.392859 -0.276160 21 1 0 -2.951995 0.498010 1.117169 22 1 0 -1.576256 1.581886 1.297802 23 1 0 -0.927524 -0.826273 1.261882 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8440306 1.5118612 1.2912683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8787918429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.39D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000497 -0.000068 0.000113 Ang= 0.06 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) = -276.474236295 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0052 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 -0.000063613 0.000040819 -0.000054573 2 6 0.000043547 -0.000074061 0.000018981 3 6 0.000026474 0.000049371 0.000011766 4 6 0.000026888 -0.000008401 -0.000024793 5 1 0.000003344 0.000005255 0.000015315 6 1 -0.000003604 -0.000005276 -0.000005923 7 1 0.000008446 0.000006581 -0.000006938 8 1 -0.000022587 -0.000001410 0.000017342 9 1 0.000024213 0.000004433 0.000010995 10 6 -0.000054256 0.000043074 -0.000008674 11 1 0.000009847 -0.000002439 -0.000002696 12 1 -0.000019636 -0.000010181 -0.000013501 13 1 -0.000005822 -0.000030312 -0.000002584 14 1 0.000005269 -0.000006784 0.000004685 15 6 -0.000007571 0.000008823 0.000015309 16 1 -0.000001763 -0.000009290 -0.000011024 17 1 0.000003950 -0.000004948 -0.000000270 18 1 0.000004239 0.000002229 0.000003223 19 6 0.000035802 0.000016399 0.000014916 20 1 -0.000005921 -0.000002649 0.000002251 21 1 -0.000001797 -0.000011458 0.000001110 22 1 -0.000008863 -0.000002703 0.000015531 23 1 0.000003415 -0.000007073 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074061 RMS 0.000021829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068027 RMS 0.000016499 Search for a saddle point. Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00442 0.00112 0.00229 0.00272 0.00334 Eigenvalues --- 0.00481 0.03098 0.03383 0.03995 0.04710 Eigenvalues --- 0.04735 0.04893 0.04977 0.05289 0.05360 Eigenvalues --- 0.05372 0.05396 0.05482 0.05503 0.05510 Eigenvalues --- 0.05515 0.05698 0.08576 0.12440 0.15903 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16025 0.16076 Eigenvalues --- 0.16165 0.17202 0.17616 0.17989 0.22129 Eigenvalues --- 0.23818 0.28408 0.28919 0.28992 0.29258 Eigenvalues --- 0.29860 0.32092 0.33860 0.33989 0.34215 Eigenvalues --- 0.34367 0.34379 0.34415 0.34433 0.34444 Eigenvalues --- 0.34445 0.34454 0.34464 0.34498 0.34574 Eigenvalues --- 0.34593 0.34700 0.35070 Eigenvectors required to have negative eigenvalues: D5 D2 D4 D1 D6 1 0.35244 0.34187 0.33931 0.32874 0.32778 D8 D3 D7 D9 D20 1 0.32735 0.31721 0.31422 0.30269 -0.05209 RFO step: Lambda0=4.501968100D-08 Lambda=-4.42713125D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160478 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96954 0.00001 0.00000 0.00020 0.00020 2.96974 R2 2.89977 -0.00000 0.00000 -0.00006 -0.00006 2.89971 R3 2.89995 -0.00002 0.00000 -0.00011 -0.00011 2.89984 R4 2.07109 0.00000 0.00000 0.00003 0.00003 2.07112 R5 2.91251 0.00007 0.00000 0.00031 0.00031 2.91282 R6 2.89973 0.00003 0.00000 0.00012 0.00012 2.89985 R7 2.07328 -0.00001 0.00000 -0.00002 -0.00002 2.07326 R8 2.89191 -0.00002 0.00000 -0.00008 -0.00008 2.89183 R9 2.07354 -0.00001 0.00000 -0.00006 -0.00006 2.07348 R10 2.07037 0.00001 0.00000 0.00004 0.00004 2.07040 R11 2.06496 0.00001 0.00000 0.00004 0.00004 2.06500 R12 2.06773 -0.00000 0.00000 -0.00003 -0.00003 2.06770 R13 2.06318 -0.00001 0.00000 -0.00004 -0.00004 2.06314 R14 2.06641 0.00001 0.00000 0.00002 0.00002 2.06643 R15 2.06269 -0.00001 0.00000 -0.00004 -0.00004 2.06265 R16 2.06272 0.00001 0.00000 0.00002 0.00002 2.06274 R17 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 R18 2.06623 -0.00000 0.00000 -0.00001 -0.00001 2.06622 R19 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R20 2.06557 0.00001 0.00000 0.00004 0.00004 2.06561 R21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R22 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A1 1.93097 0.00002 0.00000 -0.00003 -0.00003 1.93094 A2 2.02121 -0.00004 0.00000 -0.00013 -0.00013 2.02107 A3 1.86261 0.00000 0.00000 0.00010 0.00010 1.86271 A4 1.92084 0.00003 0.00000 0.00010 0.00010 1.92095 A5 1.86626 -0.00001 0.00000 0.00002 0.00002 1.86628 A6 1.85307 0.00000 0.00000 -0.00004 -0.00004 1.85303 A7 1.91940 0.00001 0.00000 0.00009 0.00009 1.91949 A8 2.00645 -0.00005 0.00000 -0.00010 -0.00010 2.00635 A9 1.86405 0.00001 0.00000 -0.00005 -0.00005 1.86401 A10 1.94861 0.00006 0.00000 0.00043 0.00043 1.94904 A11 1.86026 -0.00002 0.00000 -0.00025 -0.00025 1.86001 A12 1.85611 -0.00000 0.00000 -0.00017 -0.00017 1.85594 A13 2.01463 0.00004 0.00000 0.00019 0.00019 2.01481 A14 1.89895 -0.00002 0.00000 -0.00022 -0.00022 1.89874 A15 1.88744 0.00001 0.00000 0.00036 0.00036 1.88779 A16 1.91198 -0.00001 0.00000 -0.00019 -0.00019 1.91179 A17 1.89515 -0.00003 0.00000 -0.00018 -0.00018 1.89498 A18 1.84841 0.00001 0.00000 0.00004 0.00004 1.84845 A19 1.93354 0.00002 0.00000 0.00025 0.00025 1.93380 A20 1.93890 -0.00001 0.00000 -0.00015 -0.00015 1.93874 A21 1.95918 -0.00000 0.00000 -0.00004 -0.00004 1.95914 A22 1.87698 -0.00000 0.00000 0.00001 0.00001 1.87699 A23 1.87249 -0.00001 0.00000 -0.00004 -0.00004 1.87244 A24 1.87921 0.00000 0.00000 -0.00002 -0.00002 1.87919 A25 1.95296 -0.00002 0.00000 -0.00022 -0.00022 1.95274 A26 1.93239 0.00003 0.00000 0.00015 0.00015 1.93254 A27 1.95059 0.00003 0.00000 0.00033 0.00033 1.95092 A28 1.87599 -0.00000 0.00000 -0.00006 -0.00006 1.87593 A29 1.88071 -0.00001 0.00000 -0.00012 -0.00012 1.88059 A30 1.86727 -0.00002 0.00000 -0.00009 -0.00009 1.86717 A31 1.93454 -0.00000 0.00000 0.00000 0.00000 1.93454 A32 1.94341 -0.00001 0.00000 -0.00006 -0.00006 1.94335 A33 1.94469 -0.00000 0.00000 -0.00001 -0.00001 1.94468 A34 1.87812 0.00001 0.00000 0.00007 0.00007 1.87819 A35 1.87925 -0.00000 0.00000 0.00000 0.00000 1.87925 A36 1.88093 0.00000 0.00000 0.00000 0.00000 1.88093 A37 1.95523 -0.00000 0.00000 0.00000 0.00000 1.95523 A38 1.91663 0.00002 0.00000 0.00011 0.00011 1.91674 A39 1.95957 -0.00001 0.00000 -0.00005 -0.00005 1.95953 A40 1.87244 -0.00000 0.00000 -0.00003 -0.00003 1.87242 A41 1.88202 -0.00000 0.00000 -0.00007 -0.00007 1.88195 A42 1.87406 -0.00000 0.00000 0.00003 0.00003 1.87409 D1 -1.97254 0.00002 0.00000 0.00164 0.00164 -1.97089 D2 2.09370 -0.00002 0.00000 0.00107 0.00107 2.09477 D3 0.03943 0.00001 0.00000 0.00137 0.00137 0.04080 D4 2.10983 0.00000 0.00000 0.00164 0.00164 2.11146 D5 -0.10712 -0.00004 0.00000 0.00106 0.00106 -0.10606 D6 -2.16139 -0.00001 0.00000 0.00136 0.00136 -2.16003 D7 0.05165 0.00002 0.00000 0.00170 0.00170 0.05335 D8 -2.16530 -0.00002 0.00000 0.00112 0.00112 -2.16417 D9 2.06361 0.00001 0.00000 0.00143 0.00143 2.06504 D10 -1.12951 0.00001 0.00000 -0.00009 -0.00009 -1.12960 D11 0.96065 0.00001 0.00000 -0.00004 -0.00004 0.96061 D12 3.06123 0.00001 0.00000 -0.00009 -0.00009 3.06114 D13 1.12633 -0.00002 0.00000 -0.00021 -0.00021 1.12612 D14 -3.06669 -0.00001 0.00000 -0.00016 -0.00016 -3.06685 D15 -0.96611 -0.00002 0.00000 -0.00021 -0.00021 -0.96632 D16 3.13176 -0.00000 0.00000 -0.00020 -0.00020 3.13156 D17 -1.06126 0.00000 0.00000 -0.00015 -0.00015 -1.06141 D18 1.03932 -0.00000 0.00000 -0.00020 -0.00020 1.03912 D19 1.14578 0.00001 0.00000 0.00162 0.00162 1.14740 D20 -3.05862 0.00001 0.00000 0.00167 0.00167 -3.05695 D21 -0.97502 0.00002 0.00000 0.00175 0.00175 -0.97328 D22 -1.06016 -0.00000 0.00000 0.00168 0.00168 -1.05848 D23 1.01862 0.00000 0.00000 0.00173 0.00173 1.02035 D24 3.10222 0.00001 0.00000 0.00180 0.00180 3.10402 D25 -3.07395 -0.00001 0.00000 0.00164 0.00164 -3.07231 D26 -0.99516 -0.00000 0.00000 0.00168 0.00168 -0.99348 D27 1.08844 0.00000 0.00000 0.00176 0.00176 1.09020 D28 2.97184 0.00001 0.00000 -0.00078 -0.00078 2.97107 D29 -1.15426 0.00000 0.00000 -0.00107 -0.00107 -1.15533 D30 0.84581 0.00001 0.00000 -0.00095 -0.00095 0.84487 D31 -1.06243 -0.00002 0.00000 -0.00050 -0.00050 -1.06293 D32 1.09465 -0.00002 0.00000 -0.00079 -0.00079 1.09386 D33 3.09472 -0.00002 0.00000 -0.00067 -0.00067 3.09405 D34 0.95748 0.00000 0.00000 -0.00063 -0.00063 0.95684 D35 3.11456 -0.00000 0.00000 -0.00092 -0.00092 3.11363 D36 -1.16855 0.00000 0.00000 -0.00080 -0.00080 -1.16936 D37 1.16562 0.00001 0.00000 0.00299 0.00299 1.16860 D38 -3.02520 0.00001 0.00000 0.00286 0.00286 -3.02234 D39 -0.94542 0.00003 0.00000 0.00306 0.00306 -0.94236 D40 -1.03637 0.00000 0.00000 0.00257 0.00257 -1.03380 D41 1.05600 0.00000 0.00000 0.00245 0.00245 1.05845 D42 3.13577 0.00001 0.00000 0.00265 0.00265 3.13842 D43 -3.05882 -0.00001 0.00000 0.00275 0.00275 -3.05607 D44 -0.96645 -0.00001 0.00000 0.00263 0.00263 -0.96382 D45 1.11333 0.00001 0.00000 0.00283 0.00283 1.11616 D46 -3.05228 -0.00001 0.00000 -0.00244 -0.00244 -3.05472 D47 -0.96717 -0.00000 0.00000 -0.00237 -0.00237 -0.96954 D48 1.13803 -0.00001 0.00000 -0.00253 -0.00253 1.13550 D49 1.08070 0.00000 0.00000 -0.00214 -0.00214 1.07857 D50 -3.11737 0.00000 0.00000 -0.00206 -0.00206 -3.11944 D51 -1.01218 -0.00000 0.00000 -0.00223 -0.00223 -1.01440 D52 -0.93039 0.00001 0.00000 -0.00198 -0.00198 -0.93237 D53 1.15472 0.00001 0.00000 -0.00191 -0.00191 1.15281 D54 -3.02327 0.00001 0.00000 -0.00207 -0.00207 -3.02535 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007445 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.988461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005878 -0.058848 -0.007180 2 6 0 -0.056369 -0.009366 1.562326 3 6 0 1.369297 0.062033 2.143948 4 6 0 1.453394 0.349400 3.644660 5 1 0 2.492959 0.470553 3.958867 6 1 0 0.922306 1.271568 3.899171 7 1 0 1.025025 -0.456029 4.244443 8 1 0 1.889594 -0.877825 1.920583 9 1 0 1.918191 0.843957 1.607596 10 6 0 -0.878524 -1.129672 2.213305 11 1 0 -0.413882 -2.109738 2.074236 12 1 0 -0.976520 -0.962694 3.287502 13 1 0 -1.889567 -1.179755 1.804922 14 1 0 -0.551241 0.932362 1.830513 15 6 0 -0.579613 1.223959 -0.612300 16 1 0 -1.647206 1.309654 -0.385379 17 1 0 -0.084330 2.113806 -0.214325 18 1 0 -0.469192 1.238947 -1.700126 19 6 0 -0.634409 -1.289867 -0.662471 20 1 0 -1.716036 -1.320660 -0.507738 21 1 0 -0.461231 -1.267564 -1.741650 22 1 0 -0.215890 -2.224690 -0.284308 23 1 0 1.067024 -0.085020 -0.280083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571519 0.000000 3 C 2.549681 1.541398 0.000000 4 C 3.949418 2.596963 1.530291 0.000000 5 H 4.711196 3.531687 2.173347 1.092749 0.000000 6 H 4.227224 2.838916 2.177977 1.094178 1.764126 7 H 4.390070 2.926205 2.190660 1.091767 1.759244 8 H 2.816981 2.160867 1.097239 2.160739 2.517295 9 H 2.660733 2.151534 1.095611 2.147150 2.449136 10 C 2.619043 1.534535 2.545127 3.110349 4.120025 11 H 2.952057 2.191217 2.810904 3.464147 4.319660 12 H 3.554853 2.175258 2.803684 2.784535 3.813426 13 H 2.851816 2.188441 3.503880 4.110759 5.154564 14 H 2.161017 1.097121 2.131709 2.765780 3.743036 15 C 1.534459 2.554187 3.570045 4.797883 5.559127 16 H 2.179110 2.839741 4.129570 5.174652 6.059500 17 H 2.184371 2.768597 3.447355 4.513257 5.172836 18 H 2.185413 3.517428 4.420641 5.749293 6.433426 19 C 1.534529 2.631260 3.703843 5.059397 5.851177 20 H 2.192650 2.959586 4.296808 5.484232 6.393328 21 H 2.165080 3.558543 4.496280 5.940766 6.651631 22 H 2.194733 2.888453 3.693013 4.984901 5.710230 23 H 1.095988 2.159214 2.447227 3.967570 4.506734 6 7 8 9 10 6 H 0.000000 7 H 1.764754 0.000000 8 H 3.077393 2.515098 0.000000 9 H 2.534947 3.072568 1.750232 0.000000 10 C 3.442541 2.864055 2.794922 3.476164 0.000000 11 H 4.068049 3.084641 2.616720 3.792181 1.093509 12 H 2.995264 2.275660 3.176521 3.803345 1.091505 13 H 4.278025 3.869094 3.792967 4.316639 1.091556 14 H 2.562372 3.199892 3.040159 2.481049 2.122647 15 C 4.755144 5.383788 4.114605 3.363237 3.689577 16 H 4.996120 5.629717 4.755154 4.111068 3.646141 17 H 4.317815 5.264536 4.171819 2.990318 4.128473 18 H 5.769701 6.359523 4.811874 4.098370 4.592696 19 C 5.458286 5.246600 3.634905 4.027676 2.890561 20 H 5.753376 5.553758 4.369601 4.729462 2.853415 21 H 6.338788 6.221002 4.369237 4.619266 3.979299 22 H 5.569632 5.017730 3.332965 4.189296 2.806460 23 H 4.396298 4.539906 2.479535 2.269541 3.330681 11 12 13 14 15 11 H 0.000000 12 H 1.761899 0.000000 13 H 1.764949 1.754655 0.000000 14 H 3.054937 2.427946 2.500562 0.000000 15 C 4.284679 4.488591 3.651956 2.460319 0.000000 16 H 4.388967 4.370749 3.324652 2.500733 1.094803 17 H 4.815023 4.745909 4.264244 2.407317 1.093397 18 H 5.046044 5.475495 4.489203 3.544874 1.093518 19 C 2.865376 3.978237 2.770482 3.340686 2.514924 20 H 2.997471 3.883152 2.323437 3.449677 2.788813 21 H 3.908003 5.064666 3.824399 4.196203 2.738089 22 H 2.369629 3.863809 2.873667 3.814695 3.483253 23 H 3.440259 4.204051 3.779830 2.847536 2.129602 16 17 18 19 20 16 H 0.000000 17 H 1.765928 0.000000 18 H 1.766714 1.766664 0.000000 19 C 2.803578 3.476840 2.738417 0.000000 20 H 2.634058 3.813675 3.086746 1.093073 0.000000 21 H 3.144529 3.729402 2.506868 1.093214 1.760652 22 H 3.814507 4.341055 3.750398 1.091814 1.765681 23 H 3.053399 2.482897 2.475756 2.119611 3.053532 21 22 23 21 H 0.000000 22 H 1.760719 0.000000 23 H 2.422840 2.494809 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119508 -0.322897 0.307536 2 6 0 0.282331 0.049922 -0.297048 3 6 0 1.406786 -0.483036 0.612602 4 6 0 2.819506 -0.396754 0.030735 5 1 0 3.543280 -0.872536 0.696979 6 1 0 2.878367 -0.904462 -0.936732 7 1 0 3.143681 0.635342 -0.116385 8 1 0 1.370790 0.052390 1.569659 9 1 0 1.189067 -1.531029 0.846421 10 6 0 0.472748 1.537746 -0.620965 11 1 0 0.488043 2.152949 0.282945 12 1 0 1.416170 1.701345 -1.144963 13 1 0 -0.320944 1.916239 -1.267717 14 1 0 0.369693 -0.486990 -1.249817 15 6 0 -1.844831 -1.332957 -0.591492 16 1 0 -2.078030 -0.890429 -1.565340 17 1 0 -1.230788 -2.219931 -0.769660 18 1 0 -2.785890 -1.663137 -0.142972 19 6 0 -2.045414 0.858830 0.625339 20 1 0 -2.356121 1.390572 -0.277722 21 1 0 -2.952153 0.497369 1.117566 22 1 0 -1.577264 1.582846 1.295186 23 1 0 -0.927610 -0.825668 1.262307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8430544 1.5120387 1.2909521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8665207672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.39D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000011 0.000003 -0.000167 Ang= -0.02 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) = -276.474236368 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0052 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 -0.000022854 0.000024166 0.000004685 2 6 0.000027439 0.000028087 0.000013486 3 6 0.000001858 -0.000025349 -0.000008375 4 6 -0.000019137 0.000006164 -0.000008463 5 1 -0.000004752 0.000009017 -0.000012020 6 1 -0.000010202 0.000000985 0.000011040 7 1 0.000002169 -0.000009741 0.000002731 8 1 -0.000005030 -0.000016078 -0.000001803 9 1 -0.000013574 -0.000008804 -0.000011493 10 6 0.000024694 0.000008418 0.000001485 11 1 -0.000000841 -0.000014725 -0.000004405 12 1 0.000004044 -0.000000767 0.000009216 13 1 0.000017559 0.000007182 -0.000003739 14 1 -0.000013275 0.000005849 -0.000015788 15 6 0.000002108 0.000009978 0.000008543 16 1 0.000001196 -0.000007700 -0.000007875 17 1 -0.000000516 0.000002211 -0.000001805 18 1 0.000004072 0.000003008 -0.000000548 19 6 0.000013139 -0.000007627 0.000002454 20 1 0.000000621 -0.000001275 0.000001842 21 1 -0.000004623 -0.000002759 -0.000000759 22 1 -0.000004590 -0.000001565 0.000003162 23 1 0.000000498 -0.000008673 0.000018429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028087 RMS 0.000010913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057251 RMS 0.000010671 Search for a saddle point. Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00401 0.00172 0.00185 0.00256 0.00345 Eigenvalues --- 0.00426 0.03109 0.03389 0.04113 0.04700 Eigenvalues --- 0.04736 0.04858 0.04973 0.05289 0.05359 Eigenvalues --- 0.05372 0.05393 0.05467 0.05496 0.05507 Eigenvalues --- 0.05516 0.05705 0.08581 0.12451 0.15893 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16036 0.16080 Eigenvalues --- 0.16195 0.17201 0.17617 0.18066 0.22166 Eigenvalues --- 0.23916 0.28445 0.28923 0.29000 0.29266 Eigenvalues --- 0.29961 0.32203 0.33861 0.33989 0.34218 Eigenvalues --- 0.34368 0.34381 0.34415 0.34434 0.34445 Eigenvalues --- 0.34446 0.34454 0.34465 0.34500 0.34574 Eigenvalues --- 0.34594 0.34707 0.35132 Eigenvectors required to have negative eigenvalues: D5 D2 D4 D1 D8 1 0.34459 0.34408 0.33456 0.33405 0.32903 D6 D3 D7 D9 D11 1 0.32332 0.32281 0.31900 0.30776 -0.04379 RFO step: Lambda0=1.133912244D-08 Lambda=-2.41637067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080212 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96974 -0.00003 0.00000 -0.00009 -0.00009 2.96965 R2 2.89971 0.00000 0.00000 -0.00001 -0.00001 2.89970 R3 2.89984 0.00001 0.00000 0.00007 0.00007 2.89991 R4 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 R5 2.91282 -0.00006 0.00000 -0.00018 -0.00018 2.91264 R6 2.89985 -0.00002 0.00000 0.00001 0.00001 2.89986 R7 2.07326 0.00001 0.00000 0.00002 0.00002 2.07328 R8 2.89183 -0.00001 0.00000 0.00004 0.00004 2.89187 R9 2.07348 0.00001 0.00000 0.00002 0.00002 2.07351 R10 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 R11 2.06500 -0.00001 0.00000 -0.00002 -0.00002 2.06498 R12 2.06770 0.00001 0.00000 0.00002 0.00002 2.06772 R13 2.06314 0.00001 0.00000 0.00002 0.00002 2.06316 R14 2.06643 0.00001 0.00000 0.00002 0.00002 2.06645 R15 2.06265 0.00001 0.00000 0.00002 0.00002 2.06267 R16 2.06274 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R17 2.06888 -0.00000 0.00000 -0.00001 -0.00001 2.06887 R18 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R19 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R20 2.06561 -0.00000 0.00000 -0.00002 -0.00002 2.06559 R21 2.06587 0.00000 0.00000 0.00000 0.00000 2.06588 R22 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06322 A1 1.93094 0.00001 0.00000 0.00007 0.00007 1.93102 A2 2.02107 -0.00001 0.00000 0.00003 0.00003 2.02110 A3 1.86271 -0.00001 0.00000 -0.00022 -0.00022 1.86249 A4 1.92095 0.00001 0.00000 0.00001 0.00001 1.92096 A5 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A6 1.85303 0.00000 0.00000 -0.00002 -0.00002 1.85301 A7 1.91949 0.00000 0.00000 -0.00005 -0.00005 1.91944 A8 2.00635 0.00002 0.00000 0.00007 0.00007 2.00642 A9 1.86401 -0.00001 0.00000 -0.00003 -0.00003 1.86398 A10 1.94904 -0.00003 0.00000 -0.00033 -0.00033 1.94871 A11 1.86001 0.00001 0.00000 0.00026 0.00026 1.86027 A12 1.85594 0.00001 0.00000 0.00012 0.00012 1.85606 A13 2.01481 -0.00003 0.00000 -0.00024 -0.00024 2.01457 A14 1.89874 0.00001 0.00000 0.00005 0.00005 1.89878 A15 1.88779 -0.00001 0.00000 -0.00004 -0.00004 1.88775 A16 1.91179 0.00001 0.00000 0.00004 0.00004 1.91184 A17 1.89498 0.00002 0.00000 0.00015 0.00015 1.89512 A18 1.84845 -0.00000 0.00000 0.00007 0.00007 1.84852 A19 1.93380 -0.00001 0.00000 -0.00007 -0.00007 1.93373 A20 1.93874 0.00001 0.00000 0.00009 0.00009 1.93883 A21 1.95914 -0.00000 0.00000 -0.00004 -0.00004 1.95910 A22 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87698 A23 1.87244 0.00001 0.00000 0.00004 0.00004 1.87248 A24 1.87919 -0.00000 0.00000 -0.00001 -0.00001 1.87917 A25 1.95274 0.00001 0.00000 0.00004 0.00004 1.95277 A26 1.93254 0.00000 0.00000 0.00001 0.00001 1.93255 A27 1.95092 -0.00002 0.00000 -0.00009 -0.00009 1.95083 A28 1.87593 -0.00000 0.00000 0.00000 0.00000 1.87593 A29 1.88059 0.00000 0.00000 -0.00002 -0.00002 1.88057 A30 1.86717 0.00001 0.00000 0.00006 0.00006 1.86724 A31 1.93454 -0.00000 0.00000 0.00001 0.00001 1.93456 A32 1.94335 0.00000 0.00000 0.00008 0.00008 1.94342 A33 1.94468 0.00000 0.00000 -0.00006 -0.00006 1.94462 A34 1.87819 0.00000 0.00000 0.00004 0.00004 1.87823 A35 1.87925 -0.00000 0.00000 -0.00003 -0.00003 1.87922 A36 1.88093 -0.00000 0.00000 -0.00004 -0.00004 1.88090 A37 1.95523 -0.00000 0.00000 -0.00002 -0.00002 1.95521 A38 1.91674 0.00001 0.00000 0.00005 0.00005 1.91679 A39 1.95953 0.00000 0.00000 0.00000 0.00000 1.95953 A40 1.87242 -0.00000 0.00000 -0.00002 -0.00002 1.87239 A41 1.88195 -0.00000 0.00000 -0.00004 -0.00004 1.88192 A42 1.87409 -0.00000 0.00000 0.00003 0.00003 1.87412 D1 -1.97089 -0.00001 0.00000 -0.00072 -0.00072 -1.97162 D2 2.09477 0.00002 0.00000 -0.00030 -0.00030 2.09447 D3 0.04080 0.00000 0.00000 -0.00046 -0.00046 0.04033 D4 2.11146 -0.00002 0.00000 -0.00083 -0.00083 2.11063 D5 -0.10606 0.00001 0.00000 -0.00040 -0.00040 -0.10647 D6 -2.16003 -0.00000 0.00000 -0.00057 -0.00057 -2.16060 D7 0.05335 -0.00001 0.00000 -0.00067 -0.00067 0.05268 D8 -2.16417 0.00002 0.00000 -0.00024 -0.00024 -2.16442 D9 2.06504 0.00000 0.00000 -0.00041 -0.00041 2.06463 D10 -1.12960 -0.00001 0.00000 -0.00058 -0.00058 -1.13018 D11 0.96061 -0.00000 0.00000 -0.00047 -0.00047 0.96014 D12 3.06114 -0.00000 0.00000 -0.00050 -0.00050 3.06064 D13 1.12612 -0.00001 0.00000 -0.00047 -0.00047 1.12565 D14 -3.06685 -0.00000 0.00000 -0.00036 -0.00036 -3.06721 D15 -0.96632 -0.00001 0.00000 -0.00040 -0.00040 -0.96671 D16 3.13156 -0.00000 0.00000 -0.00042 -0.00042 3.13114 D17 -1.06141 0.00000 0.00000 -0.00031 -0.00031 -1.06172 D18 1.03912 0.00000 0.00000 -0.00034 -0.00034 1.03878 D19 1.14740 0.00001 0.00000 0.00059 0.00059 1.14799 D20 -3.05695 0.00001 0.00000 0.00058 0.00058 -3.05637 D21 -0.97328 0.00001 0.00000 0.00065 0.00065 -0.97263 D22 -1.05848 -0.00000 0.00000 0.00045 0.00045 -1.05803 D23 1.02035 -0.00000 0.00000 0.00044 0.00044 1.02079 D24 3.10402 0.00000 0.00000 0.00051 0.00051 3.10454 D25 -3.07231 -0.00001 0.00000 0.00031 0.00031 -3.07200 D26 -0.99348 -0.00001 0.00000 0.00030 0.00030 -0.99318 D27 1.09020 -0.00000 0.00000 0.00037 0.00037 1.09057 D28 2.97107 -0.00000 0.00000 0.00002 0.00002 2.97109 D29 -1.15533 -0.00000 0.00000 -0.00006 -0.00006 -1.15538 D30 0.84487 -0.00000 0.00000 0.00003 0.00003 0.84489 D31 -1.06293 -0.00000 0.00000 -0.00018 -0.00018 -1.06311 D32 1.09386 -0.00000 0.00000 -0.00026 -0.00026 1.09360 D33 3.09405 -0.00000 0.00000 -0.00017 -0.00017 3.09388 D34 0.95684 0.00000 0.00000 -0.00006 -0.00006 0.95678 D35 3.11363 0.00000 0.00000 -0.00014 -0.00014 3.11350 D36 -1.16936 0.00000 0.00000 -0.00006 -0.00006 -1.16941 D37 1.16860 -0.00001 0.00000 -0.00053 -0.00053 1.16808 D38 -3.02234 -0.00000 0.00000 -0.00049 -0.00049 -3.02283 D39 -0.94236 -0.00000 0.00000 -0.00047 -0.00047 -0.94283 D40 -1.03380 0.00000 0.00000 -0.00024 -0.00024 -1.03404 D41 1.05845 0.00000 0.00000 -0.00020 -0.00020 1.05824 D42 3.13842 0.00001 0.00000 -0.00018 -0.00018 3.13825 D43 -3.05607 -0.00001 0.00000 -0.00044 -0.00044 -3.05651 D44 -0.96382 -0.00000 0.00000 -0.00041 -0.00041 -0.96422 D45 1.11616 -0.00000 0.00000 -0.00038 -0.00038 1.11578 D46 -3.05472 0.00001 0.00000 0.00254 0.00254 -3.05218 D47 -0.96954 0.00001 0.00000 0.00254 0.00254 -0.96699 D48 1.13550 0.00001 0.00000 0.00256 0.00256 1.13806 D49 1.07857 0.00001 0.00000 0.00261 0.00261 1.08118 D50 -3.11944 0.00001 0.00000 0.00262 0.00262 -3.11681 D51 -1.01440 0.00001 0.00000 0.00264 0.00264 -1.01176 D52 -0.93237 -0.00001 0.00000 0.00243 0.00243 -0.92995 D53 1.15281 -0.00001 0.00000 0.00244 0.00244 1.15524 D54 -3.02535 -0.00000 0.00000 0.00245 0.00245 -3.02289 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003386 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-1.151489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005865 -0.058611 -0.007135 2 6 0 -0.056323 -0.009020 1.562324 3 6 0 1.369335 0.061605 2.143807 4 6 0 1.453335 0.348990 3.644542 5 1 0 2.492769 0.472155 3.958362 6 1 0 0.920514 1.270071 3.899410 7 1 0 1.026757 -0.457387 4.244346 8 1 0 1.889116 -0.878572 1.920524 9 1 0 1.918577 0.843211 1.607376 10 6 0 -0.878581 -1.129137 2.213506 11 1 0 -0.414382 -2.109374 2.074089 12 1 0 -0.976059 -0.962279 3.287781 13 1 0 -1.889768 -1.178759 1.805488 14 1 0 -0.550913 0.932888 1.830442 15 6 0 -0.579841 1.224012 -0.612428 16 1 0 -1.647571 1.309284 -0.386010 17 1 0 -0.085069 2.114067 -0.214278 18 1 0 -0.468950 1.239036 -1.700207 19 6 0 -0.634119 -1.289869 -0.662353 20 1 0 -1.715804 -1.320623 -0.508080 21 1 0 -0.460501 -1.267925 -1.741471 22 1 0 -0.215791 -2.224568 -0.283683 23 1 0 1.067063 -0.084678 -0.279841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571473 0.000000 3 C 2.549520 1.541301 0.000000 4 C 3.949183 2.596703 1.530311 0.000000 5 H 4.710792 3.531345 2.173307 1.092738 0.000000 6 H 4.226472 2.837650 2.178066 1.094188 1.764123 7 H 4.390482 2.927001 2.190656 1.091777 1.759268 8 H 2.816885 2.160824 1.097252 2.160799 2.518262 9 H 2.660525 2.151407 1.095597 2.147266 2.448370 10 C 2.619068 1.534539 2.544769 3.109752 4.120032 11 H 2.951903 2.191255 2.810632 3.463847 4.320452 12 H 3.554892 2.175274 2.803192 2.783641 3.813141 13 H 2.851975 2.188365 3.503529 4.110045 5.154320 14 H 2.160962 1.097131 2.131826 2.765665 3.742234 15 C 1.534456 2.554210 3.570338 4.798048 5.558628 16 H 2.179113 2.840071 4.130182 5.175242 6.059436 17 H 2.184423 2.768509 3.447964 4.513610 5.172238 18 H 2.185368 3.517387 4.420643 5.749235 6.432674 19 C 1.534565 2.631276 3.703356 5.058920 5.850912 20 H 2.192662 2.959857 4.296643 5.484096 6.393375 21 H 2.165147 3.558548 4.495702 5.940228 6.651148 22 H 2.194763 2.888222 3.692143 4.983988 5.709953 23 H 1.095988 2.159003 2.446802 3.967122 4.506114 6 7 8 9 10 6 H 0.000000 7 H 1.764761 0.000000 8 H 3.077474 2.514201 0.000000 9 H 2.536091 3.072541 1.750276 0.000000 10 C 3.440235 2.864590 2.794418 3.475866 0.000000 11 H 4.066251 3.084795 2.616211 3.791870 1.093518 12 H 2.992402 2.276226 3.175788 3.802955 1.091517 13 H 4.275391 3.869693 3.792534 4.316376 1.091531 14 H 2.561136 3.201381 3.040271 2.481165 2.122746 15 C 4.754984 5.384841 4.114907 3.363723 3.689507 16 H 4.996141 5.631461 4.755520 4.111961 3.646194 17 H 4.318096 5.265725 4.172610 2.991336 4.128216 18 H 5.769513 6.360244 4.811906 4.098422 4.592733 19 C 5.457093 5.246641 3.634163 4.027153 2.890703 20 H 5.752203 5.554491 4.369093 4.729276 2.853881 21 H 6.337836 6.220845 4.368352 4.618623 3.979434 22 H 5.567941 5.016962 3.331797 4.188425 2.806281 23 H 4.395789 4.539692 2.479445 2.268841 3.330647 11 12 13 14 15 11 H 0.000000 12 H 1.761918 0.000000 13 H 1.764923 1.754685 0.000000 14 H 3.055055 2.428218 2.500442 0.000000 15 C 4.284415 4.488707 3.651786 2.460326 0.000000 16 H 4.388629 4.371232 3.324407 2.501398 1.094798 17 H 4.814823 4.745754 4.263696 2.406881 1.093399 18 H 5.045804 5.475671 4.489361 3.544845 1.093520 19 C 2.864959 3.978416 2.771144 3.340898 2.514963 20 H 2.997236 3.883837 2.324432 3.450213 2.788632 21 H 3.907513 5.064838 3.825137 4.196464 2.738381 22 H 2.368924 3.863513 2.874118 3.814625 3.483291 23 H 3.440213 4.203862 3.780009 2.847206 2.129690 16 17 18 19 20 16 H 0.000000 17 H 1.765950 0.000000 18 H 1.766691 1.766643 0.000000 19 C 2.803399 3.476925 2.738573 0.000000 20 H 2.633623 3.813491 3.086693 1.093064 0.000000 21 H 3.144585 3.729763 2.507315 1.093215 1.760629 22 H 3.814260 4.341159 3.750625 1.091811 1.765647 23 H 3.053464 2.483180 2.475681 2.119628 3.053523 21 22 23 21 H 0.000000 22 H 1.760737 0.000000 23 H 2.422785 2.494967 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119506 -0.322844 0.307466 2 6 0 0.282363 0.049567 -0.297184 3 6 0 1.406591 -0.482932 0.612852 4 6 0 2.819280 -0.396897 0.030824 5 1 0 3.542697 -0.874579 0.696078 6 1 0 2.877550 -0.902865 -0.937602 7 1 0 3.144353 0.635189 -0.114445 8 1 0 1.370581 0.053047 1.569613 9 1 0 1.188744 -1.530772 0.847174 10 6 0 0.473190 1.537277 -0.621397 11 1 0 0.488133 2.152756 0.282342 12 1 0 1.416898 1.700586 -1.144995 13 1 0 -0.320166 1.915651 -1.268590 14 1 0 0.369645 -0.487684 -1.249781 15 6 0 -1.845314 -1.332585 -0.591522 16 1 0 -2.079011 -0.889741 -1.565102 17 1 0 -1.231486 -2.219596 -0.770263 18 1 0 -2.786173 -1.662801 -0.142606 19 6 0 -2.045000 0.859159 0.625615 20 1 0 -2.356089 1.390809 -0.277358 21 1 0 -2.951561 0.498016 1.118403 22 1 0 -1.576296 1.583208 1.295034 23 1 0 -0.927450 -0.825688 1.262166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8433634 1.5120411 1.2911150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8735315543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.39D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000037 -0.000014 0.000086 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.474236477 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0052 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 -0.000020981 0.000001541 -0.000005912 2 6 0.000008537 -0.000030525 0.000007057 3 6 0.000001125 0.000019470 0.000020431 4 6 0.000004480 -0.000002202 -0.000008599 5 1 -0.000000064 0.000001120 0.000001784 6 1 -0.000001398 0.000000668 -0.000000252 7 1 0.000000705 -0.000000739 0.000000988 8 1 -0.000003680 -0.000001453 -0.000001713 9 1 -0.000001875 0.000000172 -0.000001672 10 6 0.000000044 0.000017729 -0.000009085 11 1 0.000002034 -0.000002778 -0.000002634 12 1 0.000000337 -0.000000012 -0.000000820 13 1 -0.000005673 -0.000001705 -0.000004980 14 1 0.000003717 -0.000003788 0.000000185 15 6 0.000009966 0.000002484 -0.000006950 16 1 -0.000000162 -0.000005555 -0.000001236 17 1 0.000000884 -0.000002681 0.000001188 18 1 0.000000116 0.000003756 -0.000001828 19 6 0.000017274 0.000004585 0.000010333 20 1 -0.000007871 -0.000000573 0.000008109 21 1 -0.000002470 -0.000000227 0.000000941 22 1 0.000001214 -0.000001142 -0.000001784 23 1 -0.000006261 0.000001854 -0.000003551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030525 RMS 0.000007424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021838 RMS 0.000005555 Search for a saddle point. Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00437 0.00162 0.00249 0.00288 0.00374 Eigenvalues --- 0.00410 0.03147 0.03392 0.04276 0.04692 Eigenvalues --- 0.04741 0.04833 0.04983 0.05292 0.05356 Eigenvalues --- 0.05372 0.05389 0.05448 0.05493 0.05507 Eigenvalues --- 0.05516 0.05747 0.08586 0.12459 0.15888 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16043 0.16084 Eigenvalues --- 0.16216 0.17202 0.17629 0.18147 0.22219 Eigenvalues --- 0.23909 0.28494 0.28927 0.29006 0.29272 Eigenvalues --- 0.30046 0.32234 0.33862 0.33989 0.34220 Eigenvalues --- 0.34368 0.34384 0.34417 0.34438 0.34445 Eigenvalues --- 0.34446 0.34454 0.34465 0.34501 0.34573 Eigenvalues --- 0.34595 0.34713 0.35158 Eigenvectors required to have negative eigenvalues: D5 D2 D4 D1 D8 1 0.34926 0.34682 0.33580 0.33336 0.33117 D6 D3 D7 D9 D14 1 0.32467 0.32223 0.31771 0.30659 -0.04334 RFO step: Lambda0=5.188151991D-11 Lambda=-3.49627177D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031585 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96965 -0.00000 0.00000 0.00000 0.00000 2.96966 R2 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R3 2.89991 -0.00001 0.00000 -0.00004 -0.00004 2.89987 R4 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 R5 2.91264 0.00000 0.00000 0.00002 0.00002 2.91265 R6 2.89986 -0.00002 0.00000 -0.00004 -0.00004 2.89981 R7 2.07328 -0.00000 0.00000 -0.00002 -0.00002 2.07326 R8 2.89187 -0.00001 0.00000 -0.00001 -0.00001 2.89185 R9 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07350 R10 2.07038 -0.00000 0.00000 0.00000 0.00000 2.07038 R11 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R12 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R13 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R14 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R15 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R16 2.06270 0.00001 0.00000 0.00002 0.00002 2.06272 R17 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 R18 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R19 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R20 2.06559 0.00001 0.00000 0.00002 0.00002 2.06561 R21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R22 2.06322 0.00000 0.00000 0.00001 0.00001 2.06323 A1 1.93102 0.00001 0.00000 0.00004 0.00004 1.93105 A2 2.02110 -0.00002 0.00000 -0.00008 -0.00008 2.02102 A3 1.86249 0.00001 0.00000 0.00007 0.00007 1.86256 A4 1.92096 0.00001 0.00000 0.00004 0.00004 1.92100 A5 1.86640 -0.00001 0.00000 -0.00009 -0.00009 1.86631 A6 1.85301 0.00000 0.00000 0.00001 0.00001 1.85303 A7 1.91944 0.00001 0.00000 0.00005 0.00005 1.91950 A8 2.00642 -0.00002 0.00000 -0.00005 -0.00005 2.00638 A9 1.86398 0.00000 0.00000 0.00000 0.00000 1.86398 A10 1.94871 0.00001 0.00000 0.00011 0.00011 1.94882 A11 1.86027 -0.00001 0.00000 -0.00011 -0.00011 1.86016 A12 1.85606 0.00000 0.00000 -0.00003 -0.00003 1.85603 A13 2.01457 0.00001 0.00000 0.00006 0.00006 2.01463 A14 1.89878 -0.00001 0.00000 -0.00005 -0.00005 1.89873 A15 1.88775 -0.00000 0.00000 -0.00004 -0.00004 1.88771 A16 1.91184 -0.00000 0.00000 0.00001 0.00001 1.91185 A17 1.89512 -0.00000 0.00000 0.00002 0.00002 1.89515 A18 1.84852 0.00000 0.00000 -0.00001 -0.00001 1.84851 A19 1.93373 0.00000 0.00000 0.00001 0.00001 1.93374 A20 1.93883 -0.00000 0.00000 -0.00001 -0.00001 1.93882 A21 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 A22 1.87698 -0.00000 0.00000 -0.00000 -0.00000 1.87698 A23 1.87248 -0.00000 0.00000 -0.00001 -0.00001 1.87248 A24 1.87917 0.00000 0.00000 0.00000 0.00000 1.87918 A25 1.95277 -0.00000 0.00000 -0.00001 -0.00001 1.95276 A26 1.93255 0.00000 0.00000 -0.00002 -0.00002 1.93253 A27 1.95083 -0.00000 0.00000 0.00001 0.00001 1.95084 A28 1.87593 0.00000 0.00000 0.00002 0.00002 1.87595 A29 1.88057 0.00000 0.00000 0.00000 0.00000 1.88057 A30 1.86724 0.00000 0.00000 0.00001 0.00001 1.86724 A31 1.93456 -0.00001 0.00000 -0.00004 -0.00004 1.93451 A32 1.94342 -0.00000 0.00000 -0.00003 -0.00003 1.94339 A33 1.94462 0.00001 0.00000 0.00006 0.00006 1.94467 A34 1.87823 0.00000 0.00000 0.00000 0.00000 1.87823 A35 1.87922 -0.00000 0.00000 0.00001 0.00001 1.87923 A36 1.88090 -0.00000 0.00000 0.00001 0.00001 1.88090 A37 1.95521 -0.00001 0.00000 -0.00003 -0.00003 1.95518 A38 1.91679 0.00000 0.00000 0.00000 0.00000 1.91679 A39 1.95953 0.00000 0.00000 0.00001 0.00001 1.95954 A40 1.87239 0.00000 0.00000 0.00002 0.00002 1.87241 A41 1.88192 0.00000 0.00000 0.00000 0.00000 1.88192 A42 1.87412 -0.00000 0.00000 -0.00000 -0.00000 1.87411 D1 -1.97162 0.00001 0.00000 0.00004 0.00004 -1.97158 D2 2.09447 -0.00000 0.00000 -0.00011 -0.00011 2.09436 D3 0.04033 0.00000 0.00000 -0.00005 -0.00005 0.04028 D4 2.11063 0.00000 0.00000 0.00002 0.00002 2.11065 D5 -0.10647 -0.00001 0.00000 -0.00013 -0.00013 -0.10660 D6 -2.16060 -0.00000 0.00000 -0.00008 -0.00008 -2.16068 D7 0.05268 0.00001 0.00000 -0.00000 -0.00000 0.05268 D8 -2.16442 -0.00001 0.00000 -0.00016 -0.00016 -2.16457 D9 2.06463 0.00000 0.00000 -0.00010 -0.00010 2.06453 D10 -1.13018 0.00001 0.00000 -0.00027 -0.00027 -1.13045 D11 0.96014 0.00000 0.00000 -0.00031 -0.00031 0.95983 D12 3.06064 0.00001 0.00000 -0.00029 -0.00029 3.06035 D13 1.12565 -0.00001 0.00000 -0.00032 -0.00032 1.12534 D14 -3.06721 -0.00001 0.00000 -0.00036 -0.00036 -3.06757 D15 -0.96671 -0.00001 0.00000 -0.00033 -0.00033 -0.96705 D16 3.13114 -0.00000 0.00000 -0.00033 -0.00033 3.13082 D17 -1.06172 -0.00000 0.00000 -0.00037 -0.00037 -1.06209 D18 1.03878 -0.00000 0.00000 -0.00035 -0.00035 1.03843 D19 1.14799 -0.00000 0.00000 -0.00063 -0.00063 1.14736 D20 -3.05637 0.00000 0.00000 -0.00063 -0.00063 -3.05700 D21 -0.97263 0.00000 0.00000 -0.00062 -0.00062 -0.97325 D22 -1.05803 -0.00001 0.00000 -0.00065 -0.00065 -1.05868 D23 1.02079 -0.00001 0.00000 -0.00065 -0.00065 1.02014 D24 3.10454 -0.00000 0.00000 -0.00065 -0.00065 3.10389 D25 -3.07200 -0.00000 0.00000 -0.00057 -0.00057 -3.07257 D26 -0.99318 -0.00000 0.00000 -0.00057 -0.00057 -0.99375 D27 1.09057 -0.00000 0.00000 -0.00057 -0.00057 1.09000 D28 2.97109 0.00001 0.00000 0.00022 0.00022 2.97131 D29 -1.15538 0.00001 0.00000 0.00023 0.00023 -1.15515 D30 0.84489 0.00000 0.00000 0.00018 0.00018 0.84507 D31 -1.06311 -0.00000 0.00000 0.00029 0.00029 -1.06282 D32 1.09360 -0.00000 0.00000 0.00030 0.00030 1.09390 D33 3.09388 -0.00001 0.00000 0.00024 0.00024 3.09412 D34 0.95678 0.00000 0.00000 0.00025 0.00025 0.95703 D35 3.11350 0.00000 0.00000 0.00026 0.00026 3.11376 D36 -1.16941 -0.00000 0.00000 0.00020 0.00020 -1.16921 D37 1.16808 0.00000 0.00000 0.00005 0.00005 1.16813 D38 -3.02283 0.00001 0.00000 0.00006 0.00006 -3.02277 D39 -0.94283 0.00001 0.00000 0.00006 0.00006 -0.94277 D40 -1.03404 -0.00000 0.00000 -0.00007 -0.00007 -1.03411 D41 1.05824 -0.00000 0.00000 -0.00007 -0.00007 1.05817 D42 3.13825 -0.00000 0.00000 -0.00007 -0.00007 3.13818 D43 -3.05651 -0.00000 0.00000 0.00002 0.00002 -3.05649 D44 -0.96422 -0.00000 0.00000 0.00002 0.00002 -0.96421 D45 1.11578 0.00000 0.00000 0.00002 0.00002 1.11580 D46 -3.05218 -0.00000 0.00000 0.00045 0.00045 -3.05173 D47 -0.96699 0.00000 0.00000 0.00045 0.00045 -0.96654 D48 1.13806 -0.00000 0.00000 0.00045 0.00045 1.13851 D49 1.08118 0.00000 0.00000 0.00047 0.00047 1.08165 D50 -3.11681 0.00000 0.00000 0.00047 0.00047 -3.11635 D51 -1.01176 0.00000 0.00000 0.00047 0.00047 -1.01130 D52 -0.92995 0.00000 0.00000 0.00046 0.00046 -0.92949 D53 1.15524 0.00000 0.00000 0.00046 0.00046 1.15570 D54 -3.02289 -0.00000 0.00000 0.00046 0.00046 -3.02243 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.745541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5715 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,23) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5345 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0948 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0934 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0931 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.639 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.8007 -DE/DX = 0.0 ! ! A3 A(2,1,23) 106.7126 -DE/DX = 0.0 ! ! A4 A(15,1,19) 110.0631 -DE/DX = 0.0 ! ! A5 A(15,1,23) 106.9367 -DE/DX = 0.0 ! ! A6 A(19,1,23) 106.1697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.976 -DE/DX = 0.0 ! ! A8 A(1,2,10) 114.9594 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.7981 -DE/DX = 0.0 ! ! A10 A(3,2,10) 111.653 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.5854 -DE/DX = 0.0 ! ! A12 A(10,2,14) 106.3441 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4266 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7922 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.1601 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5403 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.5825 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9123 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7945 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0868 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2479 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5433 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2854 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6687 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8857 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.727 -DE/DX = 0.0 ! ! A27 A(2,10,13) 111.7744 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4829 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7489 -DE/DX = 0.0 ! ! A30 A(12,10,13) 106.9847 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.8419 -DE/DX = 0.0 ! ! A32 A(1,15,17) 111.35 -DE/DX = 0.0 ! ! A33 A(1,15,18) 111.4183 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6144 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.6714 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7676 -DE/DX = 0.0 ! ! A37 A(1,19,20) 112.0254 -DE/DX = 0.0 ! ! A38 A(1,19,21) 109.8238 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.2726 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.2802 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.8258 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.3789 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -112.9655 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 120.0043 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 2.311 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 120.9302 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) -6.1 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -123.7934 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 3.0182 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) -124.012 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) 118.2947 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -64.7545 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 55.012 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 175.3617 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 64.4951 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -175.7384 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -55.3887 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) 179.4013 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) -60.8322 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 59.5176 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) 65.7752 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -175.1174 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) -55.7274 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -60.6206 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 58.4869 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) 177.8768 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) -176.0124 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -56.9049 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) 62.485 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 170.2308 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) -66.1986 -DE/DX = 0.0 ! ! D30 D(1,2,3,9) 48.4088 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -60.9118 -DE/DX = 0.0 ! ! D32 D(10,2,3,8) 62.6588 -DE/DX = 0.0 ! ! D33 D(10,2,3,9) 177.2662 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 54.8197 -DE/DX = 0.0 ! ! D35 D(14,2,3,8) 178.3902 -DE/DX = 0.0 ! ! D36 D(14,2,3,9) -67.0024 -DE/DX = 0.0 ! ! D37 D(1,2,10,11) 66.9258 -DE/DX = 0.0 ! ! D38 D(1,2,10,12) -173.1953 -DE/DX = 0.0 ! ! D39 D(1,2,10,13) -54.0199 -DE/DX = 0.0 ! ! D40 D(3,2,10,11) -59.2459 -DE/DX = 0.0 ! ! D41 D(3,2,10,12) 60.6329 -DE/DX = 0.0 ! ! D42 D(3,2,10,13) 179.8083 -DE/DX = 0.0 ! ! D43 D(14,2,10,11) -175.1249 -DE/DX = 0.0 ! ! D44 D(14,2,10,12) -55.246 -DE/DX = 0.0 ! ! D45 D(14,2,10,13) 63.9293 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -174.8769 -DE/DX = 0.0 ! ! D47 D(2,3,4,6) -55.4045 -DE/DX = 0.0 ! ! D48 D(2,3,4,7) 65.206 -DE/DX = 0.0 ! ! D49 D(8,3,4,5) 61.9473 -DE/DX = 0.0 ! ! D50 D(8,3,4,6) -178.5803 -DE/DX = 0.0 ! ! D51 D(8,3,4,7) -57.9698 -DE/DX = 0.0 ! ! D52 D(9,3,4,5) -53.282 -DE/DX = 0.0 ! ! D53 D(9,3,4,6) 66.1905 -DE/DX = 0.0 ! ! D54 D(9,3,4,7) -173.199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005865 -0.058611 -0.007135 2 6 0 -0.056323 -0.009020 1.562324 3 6 0 1.369335 0.061605 2.143807 4 6 0 1.453335 0.348990 3.644542 5 1 0 2.492769 0.472155 3.958362 6 1 0 0.920514 1.270071 3.899410 7 1 0 1.026757 -0.457387 4.244346 8 1 0 1.889116 -0.878572 1.920524 9 1 0 1.918577 0.843211 1.607376 10 6 0 -0.878581 -1.129137 2.213506 11 1 0 -0.414382 -2.109374 2.074089 12 1 0 -0.976059 -0.962279 3.287781 13 1 0 -1.889768 -1.178759 1.805488 14 1 0 -0.550913 0.932888 1.830442 15 6 0 -0.579841 1.224012 -0.612428 16 1 0 -1.647571 1.309284 -0.386010 17 1 0 -0.085069 2.114067 -0.214278 18 1 0 -0.468950 1.239036 -1.700207 19 6 0 -0.634119 -1.289869 -0.662353 20 1 0 -1.715804 -1.320623 -0.508080 21 1 0 -0.460501 -1.267925 -1.741471 22 1 0 -0.215791 -2.224568 -0.283683 23 1 0 1.067063 -0.084678 -0.279841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571473 0.000000 3 C 2.549520 1.541301 0.000000 4 C 3.949183 2.596703 1.530311 0.000000 5 H 4.710792 3.531345 2.173307 1.092738 0.000000 6 H 4.226472 2.837650 2.178066 1.094188 1.764123 7 H 4.390482 2.927001 2.190656 1.091777 1.759268 8 H 2.816885 2.160824 1.097252 2.160799 2.518262 9 H 2.660525 2.151407 1.095597 2.147266 2.448370 10 C 2.619068 1.534539 2.544769 3.109752 4.120032 11 H 2.951903 2.191255 2.810632 3.463847 4.320452 12 H 3.554892 2.175274 2.803192 2.783641 3.813141 13 H 2.851975 2.188365 3.503529 4.110045 5.154320 14 H 2.160962 1.097131 2.131826 2.765665 3.742234 15 C 1.534456 2.554210 3.570338 4.798048 5.558628 16 H 2.179113 2.840071 4.130182 5.175242 6.059436 17 H 2.184423 2.768509 3.447964 4.513610 5.172238 18 H 2.185368 3.517387 4.420643 5.749235 6.432674 19 C 1.534565 2.631276 3.703356 5.058920 5.850912 20 H 2.192662 2.959857 4.296643 5.484096 6.393375 21 H 2.165147 3.558548 4.495702 5.940228 6.651148 22 H 2.194763 2.888222 3.692143 4.983988 5.709953 23 H 1.095988 2.159003 2.446802 3.967122 4.506114 6 7 8 9 10 6 H 0.000000 7 H 1.764761 0.000000 8 H 3.077474 2.514201 0.000000 9 H 2.536091 3.072541 1.750276 0.000000 10 C 3.440235 2.864590 2.794418 3.475866 0.000000 11 H 4.066251 3.084795 2.616211 3.791870 1.093518 12 H 2.992402 2.276226 3.175788 3.802955 1.091517 13 H 4.275391 3.869693 3.792534 4.316376 1.091531 14 H 2.561136 3.201381 3.040271 2.481165 2.122746 15 C 4.754984 5.384841 4.114907 3.363723 3.689507 16 H 4.996141 5.631461 4.755520 4.111961 3.646194 17 H 4.318096 5.265725 4.172610 2.991336 4.128216 18 H 5.769513 6.360244 4.811906 4.098422 4.592733 19 C 5.457093 5.246641 3.634163 4.027153 2.890703 20 H 5.752203 5.554491 4.369093 4.729276 2.853881 21 H 6.337836 6.220845 4.368352 4.618623 3.979434 22 H 5.567941 5.016962 3.331797 4.188425 2.806281 23 H 4.395789 4.539692 2.479445 2.268841 3.330647 11 12 13 14 15 11 H 0.000000 12 H 1.761918 0.000000 13 H 1.764923 1.754685 0.000000 14 H 3.055055 2.428218 2.500442 0.000000 15 C 4.284415 4.488707 3.651786 2.460326 0.000000 16 H 4.388629 4.371232 3.324407 2.501398 1.094798 17 H 4.814823 4.745754 4.263696 2.406881 1.093399 18 H 5.045804 5.475671 4.489361 3.544845 1.093520 19 C 2.864959 3.978416 2.771144 3.340898 2.514963 20 H 2.997236 3.883837 2.324432 3.450213 2.788632 21 H 3.907513 5.064838 3.825137 4.196464 2.738381 22 H 2.368924 3.863513 2.874118 3.814625 3.483291 23 H 3.440213 4.203862 3.780009 2.847206 2.129690 16 17 18 19 20 16 H 0.000000 17 H 1.765950 0.000000 18 H 1.766691 1.766643 0.000000 19 C 2.803399 3.476925 2.738573 0.000000 20 H 2.633623 3.813491 3.086693 1.093064 0.000000 21 H 3.144585 3.729763 2.507315 1.093215 1.760629 22 H 3.814260 4.341159 3.750625 1.091811 1.765647 23 H 3.053464 2.483180 2.475681 2.119628 3.053523 21 22 23 21 H 0.000000 22 H 1.760737 0.000000 23 H 2.422785 2.494967 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119506 -0.322844 0.307466 2 6 0 0.282363 0.049567 -0.297184 3 6 0 1.406591 -0.482932 0.612852 4 6 0 2.819280 -0.396897 0.030824 5 1 0 3.542697 -0.874579 0.696078 6 1 0 2.877550 -0.902865 -0.937602 7 1 0 3.144353 0.635189 -0.114445 8 1 0 1.370581 0.053047 1.569613 9 1 0 1.188744 -1.530772 0.847174 10 6 0 0.473190 1.537277 -0.621397 11 1 0 0.488133 2.152756 0.282342 12 1 0 1.416898 1.700586 -1.144995 13 1 0 -0.320166 1.915651 -1.268590 14 1 0 0.369645 -0.487684 -1.249781 15 6 0 -1.845314 -1.332585 -0.591522 16 1 0 -2.079011 -0.889741 -1.565102 17 1 0 -1.231486 -2.219596 -0.770263 18 1 0 -2.786173 -1.662801 -0.142606 19 6 0 -2.045000 0.859159 0.625615 20 1 0 -2.356089 1.390809 -0.277358 21 1 0 -2.951561 0.498016 1.118403 22 1 0 -1.576296 1.583208 1.295034 23 1 0 -0.927450 -0.825688 1.262166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8433634 1.5120411 1.2911150 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16931 -10.16799 -10.16174 -10.15522 -10.15427 Alpha occ. eigenvalues -- -10.15333 -10.15285 -0.82053 -0.76494 -0.71533 Alpha occ. eigenvalues -- -0.68294 -0.64773 -0.58370 -0.54640 -0.46552 Alpha occ. eigenvalues -- -0.46041 -0.44587 -0.41779 -0.41012 -0.39258 Alpha occ. eigenvalues -- -0.38905 -0.38056 -0.37007 -0.36138 -0.33993 Alpha occ. eigenvalues -- -0.33564 -0.31467 -0.30860 -0.30302 Alpha virt. eigenvalues -- 0.00206 0.01740 0.02010 0.02166 0.04090 Alpha virt. eigenvalues -- 0.04425 0.04833 0.05437 0.05559 0.07063 Alpha virt. eigenvalues -- 0.07457 0.07953 0.08413 0.08884 0.09853 Alpha virt. eigenvalues -- 0.10060 0.10790 0.11465 0.11706 0.12511 Alpha virt. eigenvalues -- 0.13267 0.13588 0.14630 0.16060 0.16952 Alpha virt. eigenvalues -- 0.17342 0.18524 0.18941 0.19685 0.19806 Alpha virt. eigenvalues -- 0.20578 0.21259 0.21743 0.22123 0.22878 Alpha virt. eigenvalues -- 0.23509 0.23896 0.24281 0.24829 0.25207 Alpha virt. eigenvalues -- 0.26276 0.26444 0.26985 0.27761 0.29227 Alpha virt. eigenvalues -- 0.30270 0.30944 0.32122 0.36495 0.37248 Alpha virt. eigenvalues -- 0.38767 0.39858 0.40699 0.42686 0.42930 Alpha virt. eigenvalues -- 0.43858 0.45451 0.47536 0.48580 0.50530 Alpha virt. eigenvalues -- 0.52333 0.52371 0.53494 0.54581 0.54852 Alpha virt. eigenvalues -- 0.55649 0.56677 0.57143 0.59143 0.60403 Alpha virt. eigenvalues -- 0.61039 0.62316 0.63370 0.63789 0.64906 Alpha virt. eigenvalues -- 0.65324 0.66774 0.67205 0.68166 0.68624 Alpha virt. eigenvalues -- 0.69161 0.70114 0.71135 0.73064 0.73346 Alpha virt. eigenvalues -- 0.74521 0.74734 0.75882 0.76729 0.79507 Alpha virt. eigenvalues -- 0.81581 0.84479 0.85387 0.86364 0.88180 Alpha virt. eigenvalues -- 0.90717 0.93542 0.95895 0.99252 1.00665 Alpha virt. eigenvalues -- 1.02000 1.04134 1.05182 1.09359 1.10319 Alpha virt. eigenvalues -- 1.13849 1.14671 1.14932 1.18047 1.19130 Alpha virt. eigenvalues -- 1.21625 1.21983 1.23294 1.24780 1.26791 Alpha virt. eigenvalues -- 1.28178 1.28810 1.30549 1.32282 1.35287 Alpha virt. eigenvalues -- 1.36295 1.37967 1.39476 1.42030 1.44911 Alpha virt. eigenvalues -- 1.47298 1.49557 1.49965 1.50352 1.51499 Alpha virt. eigenvalues -- 1.52434 1.59340 1.61317 1.70796 1.74290 Alpha virt. eigenvalues -- 1.75320 1.79051 1.80691 1.83758 1.86047 Alpha virt. eigenvalues -- 1.87999 1.88786 1.91217 1.92914 1.95416 Alpha virt. eigenvalues -- 1.98975 2.01944 2.05464 2.08027 2.12608 Alpha virt. eigenvalues -- 2.13499 2.17180 2.19508 2.20285 2.22227 Alpha virt. eigenvalues -- 2.24741 2.25420 2.26907 2.28928 2.29983 Alpha virt. eigenvalues -- 2.32498 2.33618 2.34739 2.35854 2.36513 Alpha virt. eigenvalues -- 2.37088 2.38588 2.39159 2.41244 2.43225 Alpha virt. eigenvalues -- 2.44407 2.46245 2.46928 2.50101 2.52194 Alpha virt. eigenvalues -- 2.55381 2.56181 2.64881 2.66653 2.68203 Alpha virt. eigenvalues -- 2.70209 2.71237 2.73058 2.75341 2.75825 Alpha virt. eigenvalues -- 2.79137 2.80190 2.85855 2.86614 2.88215 Alpha virt. eigenvalues -- 2.91470 2.92923 2.95414 3.01109 3.04043 Alpha virt. eigenvalues -- 3.14407 3.17266 3.20815 3.22219 3.24443 Alpha virt. eigenvalues -- 3.25461 3.26344 3.28400 3.32035 3.33911 Alpha virt. eigenvalues -- 3.35169 3.37500 3.39293 3.41957 3.44229 Alpha virt. eigenvalues -- 3.46097 3.46992 3.50714 3.51908 3.53832 Alpha virt. eigenvalues -- 3.56459 3.58410 3.58965 3.60403 3.61598 Alpha virt. eigenvalues -- 3.63444 3.65606 3.65946 3.68301 3.71293 Alpha virt. eigenvalues -- 3.74394 3.76576 3.79663 3.85930 3.89163 Alpha virt. eigenvalues -- 3.92154 3.97342 4.05354 4.14485 4.20631 Alpha virt. eigenvalues -- 4.21887 4.23287 4.24248 4.24904 4.25686 Alpha virt. eigenvalues -- 4.27898 4.29709 4.32106 4.34406 4.41896 Alpha virt. eigenvalues -- 4.45150 4.51877 4.58967 4.61602 23.85728 Alpha virt. eigenvalues -- 23.92930 23.97393 24.00041 24.04061 24.06380 Alpha virt. eigenvalues -- 24.09084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138971 -0.070165 0.170787 -0.063014 0.003690 -0.002401 2 C -0.070165 5.219439 0.062495 0.067461 0.017821 -0.000793 3 C 0.170787 0.062495 5.248972 0.114731 -0.040287 -0.056997 4 C -0.063014 0.067461 0.114731 5.229288 0.396138 0.434226 5 H 0.003690 0.017821 -0.040287 0.396138 0.575384 -0.029530 6 H -0.002401 -0.000793 -0.056997 0.434226 -0.029530 0.576298 7 H -0.005673 -0.008872 -0.043944 0.436850 -0.029919 -0.036046 8 H -0.045588 -0.009981 0.413343 -0.023339 -0.004400 0.007705 9 H -0.013997 -0.033874 0.413362 -0.030288 -0.007000 -0.006187 10 C 0.082525 0.133804 -0.053326 -0.046363 0.002376 -0.004832 11 H -0.025943 -0.024001 -0.017021 -0.002080 -0.000113 0.000131 12 H 0.008677 -0.026973 -0.007237 -0.001737 0.000102 0.000453 13 H 0.018455 -0.059875 0.014412 0.001937 0.000016 -0.000118 14 H -0.121714 0.514284 -0.076710 0.002609 -0.000256 0.004022 15 C 0.300945 -0.044936 0.016338 -0.017358 0.000329 -0.000160 16 H -0.014477 -0.038430 0.006266 0.000299 -0.000000 -0.000005 17 H -0.011658 -0.022930 -0.003792 -0.002113 0.000004 -0.000019 18 H -0.064566 0.035665 -0.001611 0.000782 -0.000001 0.000001 19 C 0.144360 0.077874 -0.008694 0.002980 -0.000352 0.000300 20 H -0.014825 -0.035396 0.006609 -0.000938 0.000000 0.000002 21 H -0.033524 0.021033 0.001138 0.000373 -0.000001 -0.000000 22 H -0.064261 0.026975 -0.011168 0.000776 0.000001 0.000001 23 H 0.461261 -0.088192 -0.007338 0.005544 -0.000131 0.000098 7 8 9 10 11 12 1 C -0.005673 -0.045588 -0.013997 0.082525 -0.025943 0.008677 2 C -0.008872 -0.009981 -0.033874 0.133804 -0.024001 -0.026973 3 C -0.043944 0.413343 0.413362 -0.053326 -0.017021 -0.007237 4 C 0.436850 -0.023339 -0.030288 -0.046363 -0.002080 -0.001737 5 H -0.029919 -0.004400 -0.007000 0.002376 -0.000113 0.000102 6 H -0.036046 0.007705 -0.006187 -0.004832 0.000131 0.000453 7 H 0.578905 -0.008006 0.008165 -0.006807 0.000332 -0.000695 8 H -0.008006 0.600027 -0.041173 -0.004880 0.003345 -0.000122 9 H 0.008165 -0.041173 0.610859 0.007414 -0.000093 -0.000076 10 C -0.006807 -0.004880 0.007414 5.339571 0.437134 0.398826 11 H 0.000332 0.003345 -0.000093 0.437134 0.570585 -0.033356 12 H -0.000695 -0.000122 -0.000076 0.398826 -0.033356 0.576601 13 H 0.000035 -0.000231 -0.000330 0.423913 -0.033181 -0.028623 14 H -0.000144 0.009095 -0.007719 -0.045588 0.008717 -0.008354 15 C 0.000180 0.004151 -0.006940 0.007948 0.002816 -0.000815 16 H 0.000000 -0.000009 -0.000016 -0.004285 0.000038 -0.000101 17 H 0.000010 -0.000040 0.001166 0.006847 0.000000 -0.000006 18 H 0.000000 0.000039 -0.000133 -0.000657 0.000025 0.000025 19 C 0.000856 0.000296 0.007149 -0.122720 -0.000428 0.006985 20 H -0.000002 0.000016 -0.000010 -0.006705 0.000259 0.000040 21 H 0.000000 -0.000108 -0.000018 0.003777 0.000026 -0.000023 22 H -0.000001 0.000148 0.000069 -0.005300 -0.001607 0.000135 23 H 0.000041 0.003726 0.001176 0.009103 0.000350 -0.000312 13 14 15 16 17 18 1 C 0.018455 -0.121714 0.300945 -0.014477 -0.011658 -0.064566 2 C -0.059875 0.514284 -0.044936 -0.038430 -0.022930 0.035665 3 C 0.014412 -0.076710 0.016338 0.006266 -0.003792 -0.001611 4 C 0.001937 0.002609 -0.017358 0.000299 -0.002113 0.000782 5 H 0.000016 -0.000256 0.000329 -0.000000 0.000004 -0.000001 6 H -0.000118 0.004022 -0.000160 -0.000005 -0.000019 0.000001 7 H 0.000035 -0.000144 0.000180 0.000000 0.000010 0.000000 8 H -0.000231 0.009095 0.004151 -0.000009 -0.000040 0.000039 9 H -0.000330 -0.007719 -0.006940 -0.000016 0.001166 -0.000133 10 C 0.423913 -0.045588 0.007948 -0.004285 0.006847 -0.000657 11 H -0.033181 0.008717 0.002816 0.000038 0.000000 0.000025 12 H -0.028623 -0.008354 -0.000815 -0.000101 -0.000006 0.000025 13 H 0.577304 -0.006109 -0.005531 0.000187 0.000046 -0.000094 14 H -0.006109 0.652004 -0.007171 0.003204 0.000120 0.000804 15 C -0.005531 -0.007171 5.209116 0.431510 0.405519 0.419457 16 H 0.000187 0.003204 0.431510 0.565299 -0.033016 -0.032009 17 H 0.000046 0.000120 0.405519 -0.033016 0.572035 -0.028133 18 H -0.000094 0.000804 0.419457 -0.032009 -0.028133 0.576516 19 C -0.011444 0.015472 -0.141764 -0.012603 0.009291 -0.014885 20 H -0.001075 0.000333 -0.017477 0.003886 -0.000212 -0.000277 21 H 0.000154 -0.000325 -0.015017 -0.000193 0.000122 0.002900 22 H -0.000973 -0.000330 0.017295 -0.000213 -0.000427 0.000096 23 H -0.000276 0.007019 -0.056634 0.008651 -0.007856 -0.005900 19 20 21 22 23 1 C 0.144360 -0.014825 -0.033524 -0.064261 0.461261 2 C 0.077874 -0.035396 0.021033 0.026975 -0.088192 3 C -0.008694 0.006609 0.001138 -0.011168 -0.007338 4 C 0.002980 -0.000938 0.000373 0.000776 0.005544 5 H -0.000352 0.000000 -0.000001 0.000001 -0.000131 6 H 0.000300 0.000002 -0.000000 0.000001 0.000098 7 H 0.000856 -0.000002 0.000000 -0.000001 0.000041 8 H 0.000296 0.000016 -0.000108 0.000148 0.003726 9 H 0.007149 -0.000010 -0.000018 0.000069 0.001176 10 C -0.122720 -0.006705 0.003777 -0.005300 0.009103 11 H -0.000428 0.000259 0.000026 -0.001607 0.000350 12 H 0.006985 0.000040 -0.000023 0.000135 -0.000312 13 H -0.011444 -0.001075 0.000154 -0.000973 -0.000276 14 H 0.015472 0.000333 -0.000325 -0.000330 0.007019 15 C -0.141764 -0.017477 -0.015017 0.017295 -0.056634 16 H -0.012603 0.003886 -0.000193 -0.000213 0.008651 17 H 0.009291 -0.000212 0.000122 -0.000427 -0.007856 18 H -0.014885 -0.000277 0.002900 0.000096 -0.005900 19 C 5.328028 0.438865 0.397997 0.416407 -0.044381 20 H 0.438865 0.571841 -0.033345 -0.033831 0.009057 21 H 0.397997 -0.033345 0.574260 -0.027945 -0.008168 22 H 0.416407 -0.033831 -0.027945 0.579328 -0.006175 23 H -0.044381 0.009057 -0.008168 -0.006175 0.660847 Mulliken charges: 1 1 C 0.222136 2 C 0.287568 3 C -0.140329 4 C -0.506765 5 H 0.116128 6 H 0.113853 7 H 0.114733 8 H 0.095983 9 H 0.098496 10 C -0.551773 11 H 0.114064 12 H 0.116587 13 H 0.111401 14 H 0.056737 15 C -0.501801 16 H 0.116018 17 H 0.115040 18 H 0.111955 19 C -0.489589 20 H 0.113184 21 H 0.116887 22 H 0.110998 23 H 0.058488 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280624 2 C 0.344305 3 C 0.054151 4 C -0.162051 10 C -0.209721 15 C -0.158789 19 C -0.148519 Electronic spatial extent (au): = 1077.9114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0433 Y= -0.0755 Z= 0.0681 Tot= 0.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0420 YY= -49.5877 ZZ= -49.0253 XY= -0.0289 XZ= 0.0421 YZ= -0.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4903 YY= -0.0360 ZZ= 0.5263 XY= -0.0289 XZ= 0.0421 YZ= -0.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3000 YYY= -1.5742 ZZZ= -0.0390 XYY= 1.6414 XXY= -0.4205 XXZ= 1.1712 XZZ= 0.1422 YZZ= 0.6631 YYZ= 0.9514 XYZ= 1.4461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.3565 YYYY= -375.7205 ZZZZ= -191.2174 XXXY= 4.4563 XXXZ= -0.4451 YYYX= -2.2509 YYYZ= 0.9190 ZZZX= 0.8642 ZZZY= 0.2410 XXYY= -228.1294 XXZZ= -194.2723 YYZZ= -93.0449 XXYZ= -6.7534 YYXZ= 0.1641 ZZXY= -2.0670 N-N= 3.318735315543D+02 E-N=-1.302942261337D+03 KE= 2.750380397697D+02 B after Tr= 0.003638 0.018147 0.001981 Rot= 0.999995 -0.002240 -0.000914 -0.001929 Ang= -0.35 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.57147278 B2=1.54130104 B3=1.5303106 B4=1.092738 B5=1.09418768 B6=1.09177658 B7=1.09725185 B8=1.09559733 B9=1.53453898 B10=1.09351779 B11=1.09151719 B12=1.0915312 B13=1.09713143 B14=1.53445567 B15=1.09479814 B16=1.09339869 B17=1.09351976 B18=1.53456479 B19=1.09306365 B20=1.0932149 B21=1.09181137 B22=1.09598805 A1=109.9760042 A2=115.42656678 A3=110.79446793 A4=111.08684243 A5=112.24792417 A6=108.79216634 A7=108.16010059 A8=114.95942066 A9=111.88573295 A10=110.72697599 A11=111.77443361 A12=106.79806167 A13=110.63904823 A14=110.84187754 A15=111.34995044 A16=111.41827562 A17=115.80071454 A18=112.0253593 A19=109.82382254 A20=112.27261188 A21=106.71258709 D1=170.23079954 D2=-174.87694319 D3=-55.40450886 D4=65.20598052 D5=-66.1986447 D6=48.40876643 D7=-127.03020018 D8=66.92584462 D9=-173.19526703 D10=-54.01994326 D11=115.2764738 D12=-112.96545147 D13=-64.75448963 D14=55.0119696 D15=175.36174962 D16=120.93015598 D17=65.77518333 D18=-175.1173602 D19=-55.7274176 D20=3.01820676 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C7H16\KDEGLOPPER\31-Jan- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ\\C7 H16 2,3-dimethylpentane eclipsed conformation\\0,1\C,0.0058651828,-0.0 586109452,-0.007134582\C,-0.0563225287,-0.0090201507,1.5623239669\C,1. 3693345552,0.061604681,2.1438073228\C,1.4533345926,0.3489895654,3.6445 419644\H,2.4927688503,0.4721549895,3.9583620442\H,0.9205143568,1.27007 14006,3.8994096347\H,1.0267571642,-0.4573867961,4.2443460756\H,1.88911 63861,-0.8785724906,1.9205241922\H,1.9185765318,0.8432108684,1.6073760 426\C,-0.8785811305,-1.1291374368,2.2135059256\H,-0.4143822388,-2.1093 739346,2.0740894555\H,-0.9760589462,-0.9622791241,3.2877806348\H,-1.88 97683211,-1.178759451,1.805488185\H,-0.5509129989,0.9328877048,1.83044 19072\C,-0.5798414158,1.2240119559,-0.6124282875\H,-1.6475710184,1.309 2839664,-0.3860102213\H,-0.0850687872,2.1140666274,-0.2142782742\H,-0. 4689498354,1.2390360948,-1.7002071229\C,-0.6341193585,-1.2898693704,-0 .6623533046\H,-1.7158041365,-1.3206234659,-0.5080796239\H,-0.460500991 4,-1.2679254178,-1.741470506\H,-0.2157912688,-2.2245684967,-0.28368296 44\H,1.0670632918,-0.0846781423,-0.2798411583\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-276.4742365\RMSD=5.251e-09\RMSF=7.424e-06\Dipole=0.041 3409,0.0134209,-0.0009281\Quadrupole=0.2714792,0.0003553,-0.2718345,-0 .128029,-0.2459339,0.0410239\PG=C01 [X(C7H16)]\\@ The archive entry for this job was punched. Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 48 minutes 54.8 seconds. Elapsed time: 0 days 0 hours 49 minutes 1.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 31 23:38:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.chk" ----------------------------------------------- C7H16 2,3-dimethylpentane eclipsed conformation ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0058651828,-0.0586109452,-0.007134582 C,0,-0.0563225287,-0.0090201507,1.5623239669 C,0,1.3693345552,0.061604681,2.1438073228 C,0,1.4533345926,0.3489895654,3.6445419644 H,0,2.4927688503,0.4721549895,3.9583620442 H,0,0.9205143568,1.2700714006,3.8994096347 H,0,1.0267571642,-0.4573867961,4.2443460756 H,0,1.8891163861,-0.8785724906,1.9205241922 H,0,1.9185765318,0.8432108684,1.6073760426 C,0,-0.8785811305,-1.1291374368,2.2135059256 H,0,-0.4143822388,-2.1093739346,2.0740894555 H,0,-0.9760589462,-0.9622791241,3.2877806348 H,0,-1.8897683211,-1.178759451,1.805488185 H,0,-0.5509129989,0.9328877048,1.8304419072 C,0,-0.5798414158,1.2240119559,-0.6124282875 H,0,-1.6475710184,1.3092839664,-0.3860102213 H,0,-0.0850687872,2.1140666274,-0.2142782742 H,0,-0.4689498354,1.2390360948,-1.7002071229 C,0,-0.6341193585,-1.2898693704,-0.6623533046 H,0,-1.7158041365,-1.3206234659,-0.5080796239 H,0,-0.4605009914,-1.2679254178,-1.741470506 H,0,-0.2157912688,-2.2245684967,-0.2836829644 H,0,1.0670632918,-0.0846781423,-0.2798411583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5715 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5345 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5413 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5303 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0935 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.639 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 115.8007 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 106.7126 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 110.0631 calculate D2E/DX2 analytically ! ! A5 A(15,1,23) 106.9367 calculate D2E/DX2 analytically ! ! A6 A(19,1,23) 106.1697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.976 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 114.9594 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.7981 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 111.653 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.5854 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 106.3441 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.4266 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.7922 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.1601 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.5403 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.5825 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.9123 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7945 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0868 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.2479 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5433 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.2854 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6687 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.8857 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 110.727 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 111.7744 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 107.4829 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 107.7489 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 106.9847 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 110.8419 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 111.35 calculate D2E/DX2 analytically ! ! A33 A(1,15,18) 111.4183 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.6144 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.6714 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7676 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 112.0254 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 109.8238 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 112.2726 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.2802 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.8258 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.3789 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -112.9655 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) 120.0043 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 2.311 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 120.9302 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,10) -6.1 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) -123.7934 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 3.0182 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,10) -124.012 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,14) 118.2947 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -64.7545 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) 55.012 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,18) 175.3617 calculate D2E/DX2 analytically ! ! D13 D(19,1,15,16) 64.4951 calculate D2E/DX2 analytically ! ! D14 D(19,1,15,17) -175.7384 calculate D2E/DX2 analytically ! ! D15 D(19,1,15,18) -55.3887 calculate D2E/DX2 analytically ! ! D16 D(23,1,15,16) 179.4013 calculate D2E/DX2 analytically ! ! D17 D(23,1,15,17) -60.8322 calculate D2E/DX2 analytically ! ! D18 D(23,1,15,18) 59.5176 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,20) 65.7752 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,21) -175.1174 calculate D2E/DX2 analytically ! ! D21 D(2,1,19,22) -55.7274 calculate D2E/DX2 analytically ! ! D22 D(15,1,19,20) -60.6206 calculate D2E/DX2 analytically ! ! D23 D(15,1,19,21) 58.4869 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,22) 177.8768 calculate D2E/DX2 analytically ! ! D25 D(23,1,19,20) -176.0124 calculate D2E/DX2 analytically ! ! D26 D(23,1,19,21) -56.9049 calculate D2E/DX2 analytically ! ! D27 D(23,1,19,22) 62.485 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 170.2308 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,8) -66.1986 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,9) 48.4088 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) -60.9118 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,8) 62.6588 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,9) 177.2662 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,4) 54.8197 calculate D2E/DX2 analytically ! ! D35 D(14,2,3,8) 178.3902 calculate D2E/DX2 analytically ! ! D36 D(14,2,3,9) -67.0024 calculate D2E/DX2 analytically ! ! D37 D(1,2,10,11) 66.9258 calculate D2E/DX2 analytically ! ! D38 D(1,2,10,12) -173.1953 calculate D2E/DX2 analytically ! ! D39 D(1,2,10,13) -54.0199 calculate D2E/DX2 analytically ! ! D40 D(3,2,10,11) -59.2459 calculate D2E/DX2 analytically ! ! D41 D(3,2,10,12) 60.6329 calculate D2E/DX2 analytically ! ! D42 D(3,2,10,13) 179.8083 calculate D2E/DX2 analytically ! ! D43 D(14,2,10,11) -175.1249 calculate D2E/DX2 analytically ! ! D44 D(14,2,10,12) -55.246 calculate D2E/DX2 analytically ! ! D45 D(14,2,10,13) 63.9293 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) -174.8769 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,6) -55.4045 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,7) 65.206 calculate D2E/DX2 analytically ! ! D49 D(8,3,4,5) 61.9473 calculate D2E/DX2 analytically ! ! D50 D(8,3,4,6) -178.5803 calculate D2E/DX2 analytically ! ! D51 D(8,3,4,7) -57.9698 calculate D2E/DX2 analytically ! ! D52 D(9,3,4,5) -53.282 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,6) 66.1905 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,7) -173.199 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005865 -0.058611 -0.007135 2 6 0 -0.056323 -0.009020 1.562324 3 6 0 1.369335 0.061605 2.143807 4 6 0 1.453335 0.348990 3.644542 5 1 0 2.492769 0.472155 3.958362 6 1 0 0.920514 1.270071 3.899410 7 1 0 1.026757 -0.457387 4.244346 8 1 0 1.889116 -0.878572 1.920524 9 1 0 1.918577 0.843211 1.607376 10 6 0 -0.878581 -1.129137 2.213506 11 1 0 -0.414382 -2.109374 2.074089 12 1 0 -0.976059 -0.962279 3.287781 13 1 0 -1.889768 -1.178759 1.805488 14 1 0 -0.550913 0.932888 1.830442 15 6 0 -0.579841 1.224012 -0.612428 16 1 0 -1.647571 1.309284 -0.386010 17 1 0 -0.085069 2.114067 -0.214278 18 1 0 -0.468950 1.239036 -1.700207 19 6 0 -0.634119 -1.289869 -0.662353 20 1 0 -1.715804 -1.320623 -0.508080 21 1 0 -0.460501 -1.267925 -1.741471 22 1 0 -0.215791 -2.224568 -0.283683 23 1 0 1.067063 -0.084678 -0.279841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571473 0.000000 3 C 2.549520 1.541301 0.000000 4 C 3.949183 2.596703 1.530311 0.000000 5 H 4.710792 3.531345 2.173307 1.092738 0.000000 6 H 4.226472 2.837650 2.178066 1.094188 1.764123 7 H 4.390482 2.927001 2.190656 1.091777 1.759268 8 H 2.816885 2.160824 1.097252 2.160799 2.518262 9 H 2.660525 2.151407 1.095597 2.147266 2.448370 10 C 2.619068 1.534539 2.544769 3.109752 4.120032 11 H 2.951903 2.191255 2.810632 3.463847 4.320452 12 H 3.554892 2.175274 2.803192 2.783641 3.813141 13 H 2.851975 2.188365 3.503529 4.110045 5.154320 14 H 2.160962 1.097131 2.131826 2.765665 3.742234 15 C 1.534456 2.554210 3.570338 4.798048 5.558628 16 H 2.179113 2.840071 4.130182 5.175242 6.059436 17 H 2.184423 2.768509 3.447964 4.513610 5.172238 18 H 2.185368 3.517387 4.420643 5.749235 6.432674 19 C 1.534565 2.631276 3.703356 5.058920 5.850912 20 H 2.192662 2.959857 4.296643 5.484096 6.393375 21 H 2.165147 3.558548 4.495702 5.940228 6.651148 22 H 2.194763 2.888222 3.692143 4.983988 5.709953 23 H 1.095988 2.159003 2.446802 3.967122 4.506114 6 7 8 9 10 6 H 0.000000 7 H 1.764761 0.000000 8 H 3.077474 2.514201 0.000000 9 H 2.536091 3.072541 1.750276 0.000000 10 C 3.440235 2.864590 2.794418 3.475866 0.000000 11 H 4.066251 3.084795 2.616211 3.791870 1.093518 12 H 2.992402 2.276226 3.175788 3.802955 1.091517 13 H 4.275391 3.869693 3.792534 4.316376 1.091531 14 H 2.561136 3.201381 3.040271 2.481165 2.122746 15 C 4.754984 5.384841 4.114907 3.363723 3.689507 16 H 4.996141 5.631461 4.755520 4.111961 3.646194 17 H 4.318096 5.265725 4.172610 2.991336 4.128216 18 H 5.769513 6.360244 4.811906 4.098422 4.592733 19 C 5.457093 5.246641 3.634163 4.027153 2.890703 20 H 5.752203 5.554491 4.369093 4.729276 2.853881 21 H 6.337836 6.220845 4.368352 4.618623 3.979434 22 H 5.567941 5.016962 3.331797 4.188425 2.806281 23 H 4.395789 4.539692 2.479445 2.268841 3.330647 11 12 13 14 15 11 H 0.000000 12 H 1.761918 0.000000 13 H 1.764923 1.754685 0.000000 14 H 3.055055 2.428218 2.500442 0.000000 15 C 4.284415 4.488707 3.651786 2.460326 0.000000 16 H 4.388629 4.371232 3.324407 2.501398 1.094798 17 H 4.814823 4.745754 4.263696 2.406881 1.093399 18 H 5.045804 5.475671 4.489361 3.544845 1.093520 19 C 2.864959 3.978416 2.771144 3.340898 2.514963 20 H 2.997236 3.883837 2.324432 3.450213 2.788632 21 H 3.907513 5.064838 3.825137 4.196464 2.738381 22 H 2.368924 3.863513 2.874118 3.814625 3.483291 23 H 3.440213 4.203862 3.780009 2.847206 2.129690 16 17 18 19 20 16 H 0.000000 17 H 1.765950 0.000000 18 H 1.766691 1.766643 0.000000 19 C 2.803399 3.476925 2.738573 0.000000 20 H 2.633623 3.813491 3.086693 1.093064 0.000000 21 H 3.144585 3.729763 2.507315 1.093215 1.760629 22 H 3.814260 4.341159 3.750625 1.091811 1.765647 23 H 3.053464 2.483180 2.475681 2.119628 3.053523 21 22 23 21 H 0.000000 22 H 1.760737 0.000000 23 H 2.422785 2.494967 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119506 -0.322844 0.307466 2 6 0 0.282363 0.049567 -0.297184 3 6 0 1.406591 -0.482932 0.612852 4 6 0 2.819280 -0.396897 0.030824 5 1 0 3.542697 -0.874579 0.696078 6 1 0 2.877550 -0.902865 -0.937602 7 1 0 3.144353 0.635189 -0.114445 8 1 0 1.370581 0.053047 1.569613 9 1 0 1.188744 -1.530772 0.847174 10 6 0 0.473190 1.537277 -0.621397 11 1 0 0.488133 2.152756 0.282342 12 1 0 1.416898 1.700586 -1.144995 13 1 0 -0.320166 1.915651 -1.268590 14 1 0 0.369645 -0.487684 -1.249781 15 6 0 -1.845314 -1.332585 -0.591522 16 1 0 -2.079011 -0.889741 -1.565102 17 1 0 -1.231486 -2.219596 -0.770263 18 1 0 -2.786173 -1.662801 -0.142606 19 6 0 -2.045000 0.859159 0.625615 20 1 0 -2.356089 1.390809 -0.277358 21 1 0 -2.951561 0.498016 1.118403 22 1 0 -1.576296 1.583208 1.295034 23 1 0 -0.927450 -0.825688 1.262166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8433634 1.5120411 1.2911150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8735315543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 8.39D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317394/Gau-511490.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) = -276.474236477 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 285 NOA= 29 NOB= 29 NVA= 256 NVB= 256 **** Warning!!: The largest alpha MO coefficient is 0.97152655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.57D+01 1.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 3.58D+00 2.34D-01. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 4.66D-02 2.52D-02. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.19D-04 1.20D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.34D-07 4.14D-05. 28 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.09D-10 8.45D-07. 4 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 8.23D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 377 with 72 vectors. Isotropic polarizability for W= 0.000000 87.13 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16931 -10.16799 -10.16174 -10.15522 -10.15427 Alpha occ. eigenvalues -- -10.15333 -10.15285 -0.82053 -0.76494 -0.71533 Alpha occ. eigenvalues -- -0.68294 -0.64773 -0.58370 -0.54640 -0.46552 Alpha occ. eigenvalues -- -0.46041 -0.44587 -0.41779 -0.41012 -0.39258 Alpha occ. eigenvalues -- -0.38905 -0.38056 -0.37007 -0.36138 -0.33993 Alpha occ. eigenvalues -- -0.33564 -0.31467 -0.30860 -0.30302 Alpha virt. eigenvalues -- 0.00206 0.01740 0.02010 0.02166 0.04090 Alpha virt. eigenvalues -- 0.04425 0.04833 0.05437 0.05559 0.07063 Alpha virt. eigenvalues -- 0.07457 0.07953 0.08413 0.08884 0.09853 Alpha virt. eigenvalues -- 0.10060 0.10790 0.11465 0.11706 0.12511 Alpha virt. eigenvalues -- 0.13267 0.13588 0.14630 0.16060 0.16952 Alpha virt. eigenvalues -- 0.17342 0.18524 0.18941 0.19685 0.19806 Alpha virt. eigenvalues -- 0.20578 0.21259 0.21743 0.22123 0.22878 Alpha virt. eigenvalues -- 0.23509 0.23896 0.24281 0.24829 0.25207 Alpha virt. eigenvalues -- 0.26276 0.26444 0.26985 0.27761 0.29227 Alpha virt. eigenvalues -- 0.30270 0.30944 0.32122 0.36495 0.37248 Alpha virt. eigenvalues -- 0.38767 0.39858 0.40699 0.42686 0.42930 Alpha virt. eigenvalues -- 0.43858 0.45451 0.47536 0.48580 0.50530 Alpha virt. eigenvalues -- 0.52333 0.52371 0.53494 0.54581 0.54852 Alpha virt. eigenvalues -- 0.55649 0.56677 0.57143 0.59143 0.60403 Alpha virt. eigenvalues -- 0.61039 0.62316 0.63370 0.63789 0.64906 Alpha virt. eigenvalues -- 0.65324 0.66774 0.67205 0.68166 0.68624 Alpha virt. eigenvalues -- 0.69161 0.70114 0.71135 0.73064 0.73346 Alpha virt. eigenvalues -- 0.74521 0.74734 0.75882 0.76729 0.79507 Alpha virt. eigenvalues -- 0.81581 0.84479 0.85387 0.86364 0.88179 Alpha virt. eigenvalues -- 0.90717 0.93542 0.95895 0.99252 1.00665 Alpha virt. eigenvalues -- 1.02000 1.04134 1.05182 1.09359 1.10319 Alpha virt. eigenvalues -- 1.13849 1.14671 1.14932 1.18047 1.19130 Alpha virt. eigenvalues -- 1.21625 1.21983 1.23294 1.24780 1.26791 Alpha virt. eigenvalues -- 1.28178 1.28810 1.30549 1.32282 1.35287 Alpha virt. eigenvalues -- 1.36295 1.37967 1.39476 1.42030 1.44911 Alpha virt. eigenvalues -- 1.47298 1.49557 1.49965 1.50352 1.51499 Alpha virt. eigenvalues -- 1.52434 1.59340 1.61317 1.70796 1.74290 Alpha virt. eigenvalues -- 1.75320 1.79051 1.80691 1.83758 1.86047 Alpha virt. eigenvalues -- 1.87999 1.88786 1.91217 1.92914 1.95416 Alpha virt. eigenvalues -- 1.98975 2.01944 2.05464 2.08027 2.12608 Alpha virt. eigenvalues -- 2.13499 2.17180 2.19508 2.20285 2.22227 Alpha virt. eigenvalues -- 2.24741 2.25420 2.26907 2.28928 2.29983 Alpha virt. eigenvalues -- 2.32498 2.33618 2.34739 2.35854 2.36513 Alpha virt. eigenvalues -- 2.37088 2.38588 2.39159 2.41244 2.43225 Alpha virt. eigenvalues -- 2.44407 2.46245 2.46928 2.50101 2.52194 Alpha virt. eigenvalues -- 2.55381 2.56181 2.64881 2.66653 2.68203 Alpha virt. eigenvalues -- 2.70209 2.71237 2.73058 2.75341 2.75825 Alpha virt. eigenvalues -- 2.79137 2.80190 2.85855 2.86614 2.88215 Alpha virt. eigenvalues -- 2.91470 2.92923 2.95414 3.01109 3.04043 Alpha virt. eigenvalues -- 3.14407 3.17266 3.20815 3.22219 3.24443 Alpha virt. eigenvalues -- 3.25461 3.26344 3.28400 3.32035 3.33911 Alpha virt. eigenvalues -- 3.35169 3.37500 3.39293 3.41957 3.44229 Alpha virt. eigenvalues -- 3.46097 3.46992 3.50714 3.51908 3.53832 Alpha virt. eigenvalues -- 3.56459 3.58410 3.58965 3.60403 3.61598 Alpha virt. eigenvalues -- 3.63444 3.65606 3.65946 3.68301 3.71293 Alpha virt. eigenvalues -- 3.74394 3.76576 3.79663 3.85930 3.89163 Alpha virt. eigenvalues -- 3.92154 3.97342 4.05354 4.14485 4.20631 Alpha virt. eigenvalues -- 4.21887 4.23287 4.24248 4.24904 4.25686 Alpha virt. eigenvalues -- 4.27898 4.29709 4.32106 4.34406 4.41895 Alpha virt. eigenvalues -- 4.45150 4.51877 4.58967 4.61602 23.85728 Alpha virt. eigenvalues -- 23.92930 23.97393 24.00041 24.04061 24.06380 Alpha virt. eigenvalues -- 24.09084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138971 -0.070165 0.170787 -0.063014 0.003690 -0.002401 2 C -0.070165 5.219439 0.062495 0.067461 0.017821 -0.000793 3 C 0.170787 0.062495 5.248972 0.114731 -0.040287 -0.056997 4 C -0.063014 0.067461 0.114731 5.229288 0.396138 0.434226 5 H 0.003690 0.017821 -0.040287 0.396138 0.575384 -0.029530 6 H -0.002401 -0.000793 -0.056997 0.434226 -0.029530 0.576298 7 H -0.005673 -0.008872 -0.043944 0.436850 -0.029919 -0.036046 8 H -0.045588 -0.009980 0.413343 -0.023339 -0.004400 0.007705 9 H -0.013997 -0.033874 0.413362 -0.030288 -0.007000 -0.006187 10 C 0.082525 0.133804 -0.053326 -0.046363 0.002376 -0.004832 11 H -0.025943 -0.024001 -0.017021 -0.002080 -0.000113 0.000131 12 H 0.008677 -0.026973 -0.007237 -0.001737 0.000102 0.000453 13 H 0.018455 -0.059875 0.014412 0.001937 0.000016 -0.000118 14 H -0.121714 0.514284 -0.076710 0.002609 -0.000256 0.004022 15 C 0.300945 -0.044936 0.016338 -0.017358 0.000329 -0.000160 16 H -0.014477 -0.038430 0.006266 0.000299 -0.000000 -0.000005 17 H -0.011658 -0.022930 -0.003792 -0.002113 0.000004 -0.000019 18 H -0.064566 0.035665 -0.001611 0.000782 -0.000001 0.000001 19 C 0.144360 0.077874 -0.008694 0.002980 -0.000352 0.000300 20 H -0.014825 -0.035396 0.006609 -0.000938 0.000000 0.000002 21 H -0.033524 0.021033 0.001138 0.000373 -0.000001 -0.000000 22 H -0.064261 0.026975 -0.011168 0.000776 0.000001 0.000001 23 H 0.461261 -0.088192 -0.007338 0.005544 -0.000131 0.000098 7 8 9 10 11 12 1 C -0.005673 -0.045588 -0.013997 0.082525 -0.025943 0.008677 2 C -0.008872 -0.009980 -0.033874 0.133804 -0.024001 -0.026973 3 C -0.043944 0.413343 0.413362 -0.053326 -0.017021 -0.007237 4 C 0.436850 -0.023339 -0.030288 -0.046363 -0.002080 -0.001737 5 H -0.029919 -0.004400 -0.007000 0.002376 -0.000113 0.000102 6 H -0.036046 0.007705 -0.006187 -0.004832 0.000131 0.000453 7 H 0.578905 -0.008006 0.008165 -0.006807 0.000332 -0.000695 8 H -0.008006 0.600027 -0.041173 -0.004880 0.003345 -0.000122 9 H 0.008165 -0.041173 0.610859 0.007414 -0.000093 -0.000076 10 C -0.006807 -0.004880 0.007414 5.339571 0.437134 0.398826 11 H 0.000332 0.003345 -0.000093 0.437134 0.570585 -0.033356 12 H -0.000695 -0.000122 -0.000076 0.398826 -0.033356 0.576601 13 H 0.000035 -0.000231 -0.000330 0.423913 -0.033181 -0.028623 14 H -0.000144 0.009095 -0.007719 -0.045588 0.008717 -0.008354 15 C 0.000180 0.004151 -0.006940 0.007948 0.002816 -0.000815 16 H 0.000000 -0.000009 -0.000016 -0.004285 0.000038 -0.000101 17 H 0.000010 -0.000040 0.001166 0.006847 0.000000 -0.000006 18 H 0.000000 0.000039 -0.000133 -0.000657 0.000025 0.000025 19 C 0.000856 0.000296 0.007149 -0.122720 -0.000428 0.006985 20 H -0.000002 0.000016 -0.000010 -0.006705 0.000259 0.000040 21 H 0.000000 -0.000108 -0.000018 0.003777 0.000026 -0.000023 22 H -0.000001 0.000148 0.000069 -0.005300 -0.001607 0.000135 23 H 0.000041 0.003726 0.001176 0.009103 0.000350 -0.000312 13 14 15 16 17 18 1 C 0.018455 -0.121714 0.300945 -0.014477 -0.011658 -0.064566 2 C -0.059875 0.514284 -0.044936 -0.038430 -0.022930 0.035665 3 C 0.014412 -0.076710 0.016338 0.006266 -0.003792 -0.001611 4 C 0.001937 0.002609 -0.017358 0.000299 -0.002113 0.000782 5 H 0.000016 -0.000256 0.000329 -0.000000 0.000004 -0.000001 6 H -0.000118 0.004022 -0.000160 -0.000005 -0.000019 0.000001 7 H 0.000035 -0.000144 0.000180 0.000000 0.000010 0.000000 8 H -0.000231 0.009095 0.004151 -0.000009 -0.000040 0.000039 9 H -0.000330 -0.007719 -0.006940 -0.000016 0.001166 -0.000133 10 C 0.423913 -0.045588 0.007948 -0.004285 0.006847 -0.000657 11 H -0.033181 0.008717 0.002816 0.000038 0.000000 0.000025 12 H -0.028623 -0.008354 -0.000815 -0.000101 -0.000006 0.000025 13 H 0.577304 -0.006109 -0.005531 0.000187 0.000046 -0.000094 14 H -0.006109 0.652004 -0.007171 0.003204 0.000120 0.000804 15 C -0.005531 -0.007171 5.209116 0.431510 0.405519 0.419457 16 H 0.000187 0.003204 0.431510 0.565299 -0.033016 -0.032009 17 H 0.000046 0.000120 0.405519 -0.033016 0.572035 -0.028133 18 H -0.000094 0.000804 0.419457 -0.032009 -0.028133 0.576516 19 C -0.011444 0.015472 -0.141764 -0.012603 0.009291 -0.014885 20 H -0.001075 0.000333 -0.017477 0.003886 -0.000212 -0.000277 21 H 0.000154 -0.000325 -0.015017 -0.000193 0.000122 0.002900 22 H -0.000973 -0.000330 0.017295 -0.000213 -0.000427 0.000096 23 H -0.000276 0.007019 -0.056634 0.008651 -0.007856 -0.005900 19 20 21 22 23 1 C 0.144360 -0.014825 -0.033524 -0.064261 0.461261 2 C 0.077874 -0.035396 0.021033 0.026975 -0.088192 3 C -0.008694 0.006609 0.001138 -0.011168 -0.007338 4 C 0.002980 -0.000938 0.000373 0.000776 0.005544 5 H -0.000352 0.000000 -0.000001 0.000001 -0.000131 6 H 0.000300 0.000002 -0.000000 0.000001 0.000098 7 H 0.000856 -0.000002 0.000000 -0.000001 0.000041 8 H 0.000296 0.000016 -0.000108 0.000148 0.003726 9 H 0.007149 -0.000010 -0.000018 0.000069 0.001176 10 C -0.122720 -0.006705 0.003777 -0.005300 0.009103 11 H -0.000428 0.000259 0.000026 -0.001607 0.000350 12 H 0.006985 0.000040 -0.000023 0.000135 -0.000312 13 H -0.011444 -0.001075 0.000154 -0.000973 -0.000276 14 H 0.015472 0.000333 -0.000325 -0.000330 0.007019 15 C -0.141764 -0.017477 -0.015017 0.017295 -0.056634 16 H -0.012603 0.003886 -0.000193 -0.000213 0.008651 17 H 0.009291 -0.000212 0.000122 -0.000427 -0.007856 18 H -0.014885 -0.000277 0.002900 0.000096 -0.005900 19 C 5.328029 0.438865 0.397997 0.416407 -0.044381 20 H 0.438865 0.571841 -0.033345 -0.033831 0.009057 21 H 0.397997 -0.033345 0.574260 -0.027945 -0.008168 22 H 0.416407 -0.033831 -0.027945 0.579328 -0.006175 23 H -0.044381 0.009057 -0.008168 -0.006175 0.660847 Mulliken charges: 1 1 C 0.222136 2 C 0.287567 3 C -0.140328 4 C -0.506765 5 H 0.116128 6 H 0.113853 7 H 0.114733 8 H 0.095983 9 H 0.098496 10 C -0.551773 11 H 0.114064 12 H 0.116587 13 H 0.111401 14 H 0.056737 15 C -0.501801 16 H 0.116018 17 H 0.115040 18 H 0.111955 19 C -0.489589 20 H 0.113184 21 H 0.116887 22 H 0.110998 23 H 0.058488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280624 2 C 0.344305 3 C 0.054151 4 C -0.162051 10 C -0.209721 15 C -0.158789 19 C -0.148519 APT charges: 1 1 C 0.121559 2 C 0.098981 3 C 0.113230 4 C 0.060222 5 H -0.033976 6 H -0.024512 7 H -0.019097 8 H -0.049586 9 H -0.051267 10 C 0.028906 11 H -0.018313 12 H -0.019244 13 H -0.018606 14 H -0.068526 15 C 0.062035 16 H -0.024110 17 H -0.026405 18 H -0.035179 19 C 0.040320 20 H -0.018911 21 H -0.029510 22 H -0.020572 23 H -0.067440 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C 0.030456 3 C 0.012377 4 C -0.017363 10 C -0.027256 15 C -0.023659 19 C -0.028673 Electronic spatial extent (au): = 1077.9114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0433 Y= -0.0755 Z= 0.0681 Tot= 0.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0420 YY= -49.5876 ZZ= -49.0253 XY= -0.0289 XZ= 0.0421 YZ= -0.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4903 YY= -0.0360 ZZ= 0.5263 XY= -0.0289 XZ= 0.0421 YZ= -0.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3000 YYY= -1.5742 ZZZ= -0.0390 XYY= 1.6414 XXY= -0.4205 XXZ= 1.1712 XZZ= 0.1422 YZZ= 0.6631 YYZ= 0.9514 XYZ= 1.4461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.3564 YYYY= -375.7205 ZZZZ= -191.2174 XXXY= 4.4563 XXXZ= -0.4451 YYYX= -2.2509 YYYZ= 0.9189 ZZZX= 0.8642 ZZZY= 0.2410 XXYY= -228.1293 XXZZ= -194.2723 YYZZ= -93.0449 XXYZ= -6.7534 YYXZ= 0.1641 ZZXY= -2.0670 N-N= 3.318735315543D+02 E-N=-1.302942264180D+03 KE= 2.750380405523D+02 Exact polarizability: 98.012 -0.012 85.075 -0.704 0.067 78.311 Approx polarizability: 119.218 0.103 117.402 -0.386 -0.077 117.514 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 --- -82.3039 -4.2458 -0.0010 0.0005 0.0012 4.4395 Low frequencies --- 5.5745 100.6084 209.3065 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1478388 1.0292772 1.1124352 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 -- -82.3014 100.6083 209.3065 Red. masses -- 2.6149 1.8300 1.5982 Frc consts -- 0.0104 0.0109 0.0413 IR Inten -- 0.0057 0.0040 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 -0.01 0.00 -0.00 0.03 0.01 -0.04 2 6 0.01 -0.07 -0.01 -0.01 -0.05 -0.05 -0.01 0.05 -0.11 3 6 0.01 0.07 0.07 -0.02 -0.12 -0.07 -0.05 -0.01 -0.08 4 6 0.02 0.07 0.08 0.02 0.17 0.08 0.02 -0.05 0.11 5 1 0.03 0.15 0.13 -0.01 0.00 -0.01 -0.04 0.25 0.40 6 1 0.04 -0.02 0.13 0.16 0.49 -0.08 0.25 -0.38 0.30 7 1 -0.01 0.06 -0.01 -0.04 0.24 0.45 -0.06 -0.07 -0.18 8 1 -0.02 0.16 0.02 -0.16 -0.32 0.03 -0.14 -0.04 -0.07 9 1 0.05 0.09 0.17 0.06 -0.19 -0.31 -0.10 -0.01 -0.12 10 6 -0.05 -0.09 -0.16 0.05 -0.05 -0.02 -0.00 0.07 -0.02 11 1 -0.09 -0.00 -0.22 0.17 -0.07 0.00 0.10 0.00 0.03 12 1 -0.05 -0.11 -0.16 0.01 -0.09 -0.10 -0.04 0.09 -0.09 13 1 -0.06 -0.20 -0.21 0.01 0.02 0.07 -0.05 0.14 0.08 14 1 0.06 -0.17 0.06 -0.06 -0.03 -0.06 -0.03 0.10 -0.14 15 6 -0.09 0.11 -0.13 -0.07 -0.00 0.05 -0.01 -0.03 0.04 16 1 -0.06 0.24 -0.08 -0.10 -0.02 0.05 -0.24 -0.02 0.10 17 1 -0.18 0.07 -0.23 -0.10 -0.02 0.05 0.06 0.05 -0.11 18 1 -0.12 0.15 -0.17 -0.05 0.03 0.11 0.11 -0.16 0.20 19 6 0.10 -0.04 0.17 0.04 0.04 -0.01 0.02 -0.02 0.05 20 1 0.09 0.10 0.25 0.02 0.01 -0.02 -0.11 -0.04 0.09 21 1 0.10 -0.03 0.17 0.05 0.08 0.04 0.10 -0.06 0.17 22 1 0.18 -0.15 0.24 0.09 0.05 -0.06 0.08 -0.00 -0.01 23 1 -0.00 -0.21 -0.10 0.01 0.02 0.01 0.11 0.02 -0.06 4 5 6 A A A Frequencies -- 221.5537 243.3548 267.5643 Red. masses -- 1.2894 1.1918 1.1395 Frc consts -- 0.0373 0.0416 0.0481 IR Inten -- 0.0231 0.0019 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 2 6 0.00 -0.05 0.03 -0.00 0.03 0.00 -0.00 0.01 -0.03 3 6 0.03 -0.02 0.01 -0.03 0.02 0.01 -0.00 -0.02 -0.05 4 6 0.01 0.06 -0.04 -0.02 -0.04 0.02 0.03 -0.02 0.02 5 1 0.12 0.43 0.10 -0.07 -0.23 -0.07 -0.01 0.03 0.10 6 1 0.08 -0.24 0.12 -0.09 0.12 -0.07 0.11 -0.06 0.05 7 1 -0.20 0.08 -0.39 0.08 -0.05 0.19 0.02 -0.02 0.00 8 1 0.04 0.01 0.00 -0.02 0.02 0.01 -0.03 -0.08 -0.02 9 1 0.10 -0.02 0.05 -0.06 0.02 0.02 -0.02 -0.03 -0.10 10 6 0.02 -0.04 0.08 0.01 0.02 -0.05 -0.06 0.03 0.00 11 1 0.28 -0.11 0.12 0.32 0.02 -0.06 -0.34 0.04 -0.00 12 1 -0.10 -0.06 -0.14 -0.12 -0.06 -0.32 0.04 0.12 0.23 13 1 -0.11 0.06 0.30 -0.14 0.08 0.18 0.05 -0.07 -0.19 14 1 -0.00 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.03 -0.05 15 6 -0.04 0.02 -0.02 0.06 0.01 -0.03 0.01 -0.01 0.01 16 1 0.13 0.00 -0.07 0.24 -0.03 -0.09 0.43 -0.18 -0.16 17 1 -0.15 -0.07 0.09 0.04 -0.04 0.11 -0.17 -0.21 0.41 18 1 -0.14 0.18 -0.12 -0.02 0.09 -0.15 -0.22 0.35 -0.20 19 6 0.00 0.02 -0.05 -0.03 -0.03 0.05 0.02 0.01 0.02 20 1 -0.08 -0.10 -0.09 -0.36 -0.24 0.03 -0.02 0.01 0.04 21 1 0.05 0.07 0.08 0.16 -0.04 0.38 0.05 0.01 0.07 22 1 0.06 0.11 -0.19 0.08 0.16 -0.23 0.05 0.01 0.00 23 1 -0.06 -0.02 0.01 0.02 0.00 -0.01 0.02 0.01 -0.00 7 8 9 A A A Frequencies -- 285.0420 311.0827 327.8138 Red. masses -- 1.3181 1.7328 2.0504 Frc consts -- 0.0631 0.0988 0.1298 IR Inten -- 0.0298 0.0115 0.0241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.01 -0.06 -0.08 -0.01 0.02 0.03 2 6 -0.02 0.01 0.01 -0.00 0.01 -0.06 0.03 0.01 -0.00 3 6 -0.05 -0.04 -0.01 -0.03 0.12 0.02 0.11 0.02 -0.05 4 6 -0.05 0.01 -0.00 -0.02 -0.01 0.01 0.17 -0.05 0.04 5 1 -0.02 0.13 0.04 -0.09 -0.22 -0.07 0.06 -0.16 0.09 6 1 -0.01 -0.07 0.04 -0.13 0.11 -0.06 0.23 -0.00 0.02 7 1 -0.14 0.02 -0.09 0.13 -0.04 0.14 0.29 -0.07 0.14 8 1 -0.06 -0.09 0.02 -0.03 0.28 -0.07 0.12 0.02 -0.05 9 1 -0.05 -0.05 -0.08 -0.04 0.16 0.19 0.09 0.03 -0.03 10 6 0.04 -0.01 -0.05 0.02 0.04 0.06 -0.03 0.01 -0.03 11 1 0.29 0.01 -0.07 0.26 -0.09 0.15 0.18 -0.01 -0.02 12 1 -0.07 -0.11 -0.27 -0.06 0.03 -0.09 -0.14 0.01 -0.24 13 1 -0.07 0.05 0.11 -0.06 0.21 0.27 -0.17 0.03 0.16 14 1 -0.06 -0.00 0.01 0.06 0.03 -0.07 -0.02 -0.00 -0.00 15 6 0.10 -0.02 -0.01 -0.09 -0.10 0.02 -0.09 0.07 0.03 16 1 0.27 -0.09 -0.08 -0.02 -0.23 -0.06 -0.03 0.10 0.03 17 1 0.14 -0.03 0.16 -0.21 -0.21 0.19 -0.23 -0.02 0.05 18 1 0.03 0.01 -0.15 -0.14 0.11 0.07 -0.15 0.22 0.03 19 6 -0.02 0.02 0.05 0.11 -0.01 -0.02 -0.15 -0.07 -0.02 20 1 0.29 0.30 0.12 0.26 0.16 0.03 -0.01 -0.00 -0.04 21 1 -0.19 -0.04 -0.31 0.02 0.05 -0.14 -0.23 -0.23 -0.29 22 1 -0.14 -0.22 0.39 0.16 -0.17 0.12 -0.39 -0.09 0.17 23 1 -0.01 0.03 0.03 0.03 -0.06 -0.08 -0.01 0.02 0.03 10 11 12 A A A Frequencies -- 335.9878 442.3567 479.7900 Red. masses -- 2.1534 2.3678 2.3476 Frc consts -- 0.1432 0.2730 0.3184 IR Inten -- 0.0556 0.1525 0.1041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.15 -0.04 0.02 -0.08 0.00 -0.11 2 6 -0.00 0.02 -0.03 0.08 0.06 0.03 0.05 0.10 0.13 3 6 -0.02 0.04 0.00 -0.05 -0.06 0.07 0.08 -0.08 0.10 4 6 -0.04 0.05 -0.03 -0.14 -0.00 -0.00 0.05 -0.01 -0.02 5 1 -0.00 0.12 -0.02 -0.00 0.08 -0.09 0.17 0.06 -0.09 6 1 -0.05 -0.02 0.00 -0.23 -0.00 -0.00 -0.02 -0.03 -0.01 7 1 -0.06 0.05 -0.11 -0.25 0.03 -0.07 -0.05 0.01 -0.09 8 1 -0.02 0.10 -0.03 -0.07 -0.21 0.15 0.16 -0.32 0.23 9 1 0.00 0.05 0.07 -0.12 -0.09 -0.12 0.05 -0.14 -0.16 10 6 0.25 -0.00 -0.02 -0.00 0.09 -0.05 0.01 0.12 -0.06 11 1 0.09 0.01 -0.02 -0.01 0.18 -0.11 0.03 0.33 -0.21 12 1 0.42 -0.15 0.25 -0.05 0.12 -0.13 -0.05 0.06 -0.18 13 1 0.49 0.10 -0.25 -0.07 -0.04 -0.04 -0.06 -0.08 -0.09 14 1 0.00 -0.00 -0.02 0.13 0.07 0.03 0.15 0.11 0.13 15 6 -0.06 -0.02 0.02 -0.04 0.09 0.07 -0.09 -0.13 -0.05 16 1 -0.00 -0.10 -0.03 -0.04 0.19 0.11 -0.20 -0.32 -0.11 17 1 -0.14 -0.09 0.13 -0.28 -0.06 -0.03 -0.06 -0.13 0.07 18 1 -0.10 0.11 0.03 -0.08 0.33 0.15 -0.04 -0.12 0.08 19 6 -0.12 -0.09 0.07 0.07 -0.15 -0.08 -0.02 0.04 0.03 20 1 -0.24 -0.09 0.11 0.13 -0.23 -0.16 -0.08 0.16 0.12 21 1 -0.04 -0.22 0.12 0.03 -0.23 -0.21 0.02 0.09 0.13 22 1 -0.16 -0.06 0.07 -0.12 -0.05 -0.05 0.15 -0.07 0.03 23 1 0.03 -0.01 -0.05 0.18 -0.04 0.01 -0.14 -0.03 -0.11 13 14 15 A A A Frequencies -- 500.2829 754.3499 793.7346 Red. masses -- 2.2149 1.9358 1.3287 Frc consts -- 0.3266 0.6490 0.4932 IR Inten -- 0.2916 1.6896 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.16 -0.04 -0.06 0.10 0.00 0.03 -0.05 2 6 -0.12 0.08 0.09 0.08 -0.05 -0.12 -0.07 0.01 0.07 3 6 -0.01 0.05 -0.08 0.03 -0.10 0.05 -0.01 -0.08 -0.03 4 6 0.04 -0.01 0.00 -0.00 -0.03 0.02 0.01 -0.03 -0.02 5 1 -0.08 -0.03 0.13 0.21 0.12 -0.11 0.03 0.14 0.08 6 1 0.15 -0.07 0.04 0.03 0.15 -0.07 0.37 0.16 -0.10 7 1 0.14 -0.04 0.01 -0.32 0.09 0.11 -0.27 0.10 0.23 8 1 0.04 -0.05 -0.02 0.04 0.26 -0.15 0.24 0.32 -0.24 9 1 -0.01 0.03 -0.16 -0.06 0.00 0.41 -0.12 0.05 0.45 10 6 0.04 0.08 -0.04 0.04 0.13 -0.06 -0.01 0.01 0.02 11 1 0.14 0.23 -0.14 -0.08 -0.02 0.05 0.03 0.19 -0.10 12 1 0.12 -0.23 -0.00 0.01 0.40 -0.03 -0.02 -0.16 -0.04 13 1 0.19 0.15 -0.17 -0.04 0.13 0.03 0.02 -0.08 -0.07 14 1 -0.21 0.12 0.06 0.00 -0.05 -0.13 -0.13 0.13 -0.00 15 6 -0.02 -0.03 -0.03 -0.03 -0.05 -0.01 0.02 0.04 0.01 16 1 0.11 0.18 0.03 0.12 0.14 0.04 -0.05 -0.06 -0.02 17 1 -0.04 -0.02 -0.15 0.01 -0.00 -0.12 0.02 0.02 0.08 18 1 -0.09 -0.07 -0.20 -0.10 -0.13 -0.22 0.06 0.07 0.12 19 6 0.07 -0.04 -0.04 -0.05 0.05 0.04 0.04 -0.05 -0.03 20 1 0.29 -0.19 -0.20 0.08 -0.04 -0.06 -0.04 0.02 0.04 21 1 -0.06 0.27 -0.05 -0.13 0.20 -0.00 0.09 -0.12 0.01 22 1 0.17 0.02 -0.18 -0.04 0.10 -0.03 0.07 -0.10 0.01 23 1 -0.06 -0.18 0.14 0.05 -0.02 0.10 -0.06 0.02 -0.04 16 17 18 A A A Frequencies -- 844.2048 922.1572 925.7190 Red. masses -- 2.2749 1.9827 1.1693 Frc consts -- 0.9552 0.9934 0.5904 IR Inten -- 0.0856 0.6068 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.05 0.17 0.02 0.02 0.01 -0.04 -0.02 2 6 0.16 0.03 0.09 -0.10 0.04 -0.02 -0.00 -0.00 -0.00 3 6 -0.02 0.05 -0.14 -0.00 -0.02 0.05 -0.00 -0.00 0.00 4 6 -0.12 0.00 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 5 1 -0.39 -0.01 0.27 0.24 0.06 -0.14 0.02 -0.01 -0.02 6 1 0.22 0.00 0.01 -0.06 0.05 -0.03 -0.03 -0.01 0.01 7 1 -0.04 0.00 0.17 -0.11 0.03 -0.03 0.02 -0.00 -0.02 8 1 0.14 0.12 -0.17 -0.06 0.01 0.03 -0.03 0.00 -0.00 9 1 -0.06 0.09 -0.03 -0.10 0.00 0.05 0.01 -0.00 0.00 10 6 0.05 -0.06 0.05 -0.07 -0.03 0.01 -0.00 0.00 0.01 11 1 -0.08 0.15 -0.09 0.12 0.00 -0.01 0.02 0.07 -0.03 12 1 -0.08 0.11 -0.13 0.03 -0.39 0.08 -0.00 -0.06 -0.01 13 1 -0.14 -0.48 0.04 0.13 0.20 -0.10 0.01 -0.03 -0.02 14 1 0.13 0.10 0.04 -0.10 0.10 -0.05 0.01 0.05 -0.03 15 6 -0.04 -0.09 -0.06 -0.01 -0.11 -0.08 0.05 -0.05 0.05 16 1 -0.07 -0.01 -0.02 -0.07 0.02 -0.01 0.12 0.39 0.22 17 1 -0.17 -0.16 -0.16 -0.24 -0.24 -0.24 -0.22 -0.15 -0.33 18 1 -0.06 0.00 -0.03 -0.04 0.07 -0.01 -0.09 0.15 -0.09 19 6 -0.05 0.09 0.04 0.00 0.11 0.05 -0.05 0.01 -0.06 20 1 -0.03 0.01 -0.01 -0.06 -0.08 -0.04 -0.20 0.36 0.20 21 1 -0.07 0.07 -0.02 0.02 -0.15 -0.11 0.07 0.02 0.17 22 1 -0.15 0.17 0.02 -0.36 0.33 0.07 0.26 -0.30 0.06 23 1 0.04 -0.03 0.05 0.24 0.04 0.01 0.00 0.31 0.17 19 20 21 A A A Frequencies -- 961.3417 969.1398 990.3650 Red. masses -- 1.4766 1.2620 1.7860 Frc consts -- 0.8040 0.6983 1.0321 IR Inten -- 0.7252 1.8838 1.5086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.04 0.03 -0.03 -0.02 -0.04 0.04 0.02 2 6 0.02 0.04 -0.04 -0.02 -0.01 0.03 0.05 0.16 -0.02 3 6 -0.02 -0.00 0.00 0.04 0.02 0.01 -0.05 0.06 0.02 4 6 0.04 -0.01 0.02 -0.06 -0.02 -0.03 0.06 -0.06 -0.02 5 1 0.17 0.02 -0.11 -0.19 0.06 0.18 0.29 0.18 -0.09 6 1 -0.10 0.03 -0.01 0.25 0.03 -0.03 0.18 0.16 -0.12 7 1 -0.05 0.01 -0.05 -0.10 0.02 0.17 -0.31 0.08 0.09 8 1 -0.14 0.05 -0.03 0.34 -0.12 0.10 0.11 -0.08 0.11 9 1 -0.07 0.01 0.02 -0.04 0.01 -0.09 -0.50 0.11 -0.19 10 6 -0.00 -0.04 0.04 -0.03 0.02 -0.08 0.00 -0.13 -0.01 11 1 0.02 0.10 -0.06 0.02 -0.33 0.17 -0.05 -0.30 0.11 12 1 -0.03 -0.13 -0.04 0.08 0.08 0.15 0.00 0.02 0.05 13 1 -0.00 -0.16 -0.03 0.07 0.43 0.04 -0.04 -0.07 0.08 14 1 0.03 0.17 -0.11 0.10 -0.29 0.20 0.13 -0.02 0.08 15 6 0.09 0.06 0.01 0.05 0.00 -0.01 -0.04 -0.02 0.02 16 1 -0.14 -0.06 0.01 -0.09 -0.01 0.02 0.09 0.07 0.02 17 1 -0.12 -0.10 0.05 -0.13 -0.11 -0.04 0.05 0.06 -0.03 18 1 0.16 0.29 0.33 0.08 0.18 0.18 -0.10 -0.13 -0.17 19 6 -0.11 0.01 0.05 -0.04 0.02 0.01 0.01 -0.06 -0.01 20 1 0.21 -0.01 -0.08 0.01 0.05 0.01 0.09 -0.04 -0.02 21 1 -0.28 0.48 0.06 -0.06 0.12 0.04 -0.03 0.08 0.02 22 1 0.16 0.01 -0.14 0.05 -0.01 -0.02 0.12 -0.09 -0.05 23 1 0.06 -0.27 -0.15 -0.03 -0.07 -0.03 0.10 0.12 0.03 22 23 24 A A A Frequencies -- 1029.7144 1064.1826 1081.3732 Red. masses -- 2.1721 1.7344 1.5794 Frc consts -- 1.3569 1.1573 1.0882 IR Inten -- 4.9057 2.2006 1.1406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.01 -0.09 -0.08 0.01 0.10 -0.05 2 6 0.03 0.05 -0.08 0.04 -0.05 -0.03 -0.07 0.06 -0.03 3 6 0.22 0.01 -0.04 -0.10 0.01 0.07 0.01 -0.07 0.09 4 6 -0.15 -0.03 0.09 0.04 0.01 -0.10 -0.02 0.05 -0.05 5 1 -0.06 0.02 0.02 -0.16 0.03 0.14 -0.29 -0.08 0.16 6 1 -0.22 0.02 0.06 0.37 -0.01 -0.06 0.15 -0.12 0.05 7 1 -0.27 0.01 0.09 0.15 0.00 0.08 0.29 -0.04 0.02 8 1 0.32 -0.03 -0.01 0.02 -0.08 0.13 0.15 -0.02 0.07 9 1 0.20 0.01 -0.07 -0.12 -0.01 -0.02 0.25 -0.10 0.18 10 6 -0.08 -0.04 0.04 -0.04 0.04 0.04 0.02 -0.04 -0.00 11 1 0.17 0.10 -0.06 0.13 0.21 -0.09 -0.09 -0.06 0.02 12 1 0.00 -0.47 0.05 -0.01 -0.28 -0.00 -0.03 0.12 -0.04 13 1 0.14 0.11 -0.14 0.09 0.06 -0.11 -0.08 -0.13 0.06 14 1 0.11 0.23 -0.18 0.48 0.01 -0.03 -0.09 0.07 -0.04 15 6 -0.04 0.02 0.05 -0.02 0.03 0.09 -0.01 -0.05 0.01 16 1 0.14 0.05 0.01 0.21 0.14 0.08 0.07 0.12 0.06 17 1 0.17 0.17 0.07 0.17 0.17 0.04 -0.05 -0.04 -0.14 18 1 -0.08 -0.19 -0.19 -0.08 -0.16 -0.18 -0.09 -0.01 -0.13 19 6 -0.02 -0.01 0.00 -0.02 0.06 0.02 -0.01 -0.07 0.05 20 1 0.03 0.00 -0.01 -0.04 -0.02 -0.02 0.28 -0.16 -0.11 21 1 -0.05 0.07 0.01 -0.03 -0.03 -0.05 -0.18 0.26 -0.02 22 1 0.04 -0.02 -0.03 -0.15 0.14 0.03 0.11 0.02 -0.13 23 1 0.13 0.02 -0.05 0.11 -0.10 -0.10 0.37 0.19 -0.08 25 26 27 A A A Frequencies -- 1152.5359 1182.5444 1192.2405 Red. masses -- 1.9619 2.1875 2.0903 Frc consts -- 1.5354 1.8023 1.7506 IR Inten -- 7.8096 0.1466 1.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.10 -0.03 -0.10 0.12 0.08 -0.07 -0.09 2 6 0.15 -0.04 0.00 0.04 0.17 -0.10 0.04 0.09 0.15 3 6 -0.05 -0.04 -0.01 0.00 -0.09 0.10 -0.04 -0.10 -0.09 4 6 0.01 0.04 -0.03 -0.02 0.06 -0.06 0.02 0.06 0.05 5 1 -0.08 -0.04 0.02 -0.24 -0.07 0.11 0.03 -0.12 -0.10 6 1 0.02 -0.05 0.02 0.12 -0.12 0.05 -0.27 -0.08 0.09 7 1 0.15 -0.01 -0.05 0.29 -0.03 0.01 0.17 -0.02 -0.19 8 1 -0.22 0.10 -0.09 0.09 0.03 0.04 -0.09 0.21 -0.26 9 1 -0.09 -0.01 0.09 0.03 -0.07 0.19 -0.06 -0.01 0.25 10 6 -0.11 0.03 0.01 -0.01 -0.08 -0.03 -0.02 -0.03 -0.09 11 1 0.22 0.06 -0.02 -0.02 -0.24 0.08 -0.00 -0.34 0.14 12 1 0.03 -0.38 0.13 0.02 -0.05 0.04 0.09 0.07 0.15 13 1 0.16 0.31 -0.15 -0.02 0.01 0.02 -0.02 0.23 0.07 14 1 0.12 -0.08 0.03 -0.05 0.38 -0.23 -0.04 0.05 0.16 15 6 -0.04 -0.00 -0.07 0.01 0.04 -0.04 -0.06 0.01 0.07 16 1 -0.14 -0.22 -0.15 -0.12 -0.15 -0.09 0.21 0.08 0.03 17 1 -0.01 -0.01 0.07 -0.01 -0.02 0.14 0.17 0.17 0.02 18 1 0.02 -0.07 0.02 0.09 0.02 0.15 -0.09 -0.19 -0.18 19 6 -0.05 -0.08 -0.01 0.02 0.05 -0.07 -0.04 0.03 -0.00 20 1 0.16 0.06 0.01 -0.26 0.17 0.11 -0.03 0.09 0.03 21 1 -0.09 0.22 0.13 0.17 -0.19 0.04 -0.05 0.09 0.02 22 1 0.27 -0.20 -0.09 -0.07 -0.07 0.14 0.01 0.01 -0.02 23 1 -0.06 0.23 0.18 -0.21 -0.17 0.12 0.12 -0.17 -0.16 28 29 30 A A A Frequencies -- 1202.9079 1291.2566 1326.5546 Red. masses -- 1.9990 1.2692 1.1700 Frc consts -- 1.7042 1.2468 1.2130 IR Inten -- 0.6595 2.3131 1.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.05 0.05 -0.02 -0.02 0.03 -0.03 -0.04 0.02 2 6 -0.10 -0.03 -0.01 -0.06 0.00 -0.04 -0.03 0.02 0.05 3 6 0.01 0.05 0.04 -0.04 -0.04 -0.05 -0.03 0.02 -0.03 4 6 -0.00 -0.04 -0.02 0.02 0.06 0.06 0.00 -0.05 0.00 5 1 0.02 0.06 0.03 0.05 -0.12 -0.11 0.08 0.06 -0.01 6 1 0.11 0.05 -0.05 -0.21 -0.05 0.09 0.06 0.08 -0.06 7 1 -0.09 0.01 0.08 0.13 -0.01 -0.19 -0.13 -0.00 0.04 8 1 0.01 -0.09 0.12 0.61 -0.02 -0.04 -0.24 0.04 -0.05 9 1 0.06 0.00 -0.09 -0.25 0.02 0.07 0.55 -0.09 0.06 10 6 0.05 0.01 0.02 0.02 0.01 0.03 0.00 -0.01 -0.04 11 1 -0.10 0.08 -0.03 -0.03 0.09 -0.03 -0.02 -0.10 0.03 12 1 -0.03 0.12 -0.08 -0.04 -0.00 -0.07 0.04 0.04 0.05 13 1 -0.06 -0.16 0.05 -0.01 -0.09 -0.00 -0.03 0.06 0.05 14 1 -0.20 -0.08 0.01 0.44 -0.23 0.13 0.51 0.20 -0.01 15 6 -0.09 0.05 -0.03 0.00 0.02 -0.03 -0.00 0.02 -0.04 16 1 0.04 -0.25 -0.20 -0.06 -0.07 -0.05 -0.06 -0.06 -0.05 17 1 0.20 0.19 0.22 -0.02 -0.01 0.06 0.01 0.01 0.09 18 1 0.02 -0.27 -0.05 0.06 0.01 0.07 0.06 0.02 0.09 19 6 -0.09 0.01 -0.07 0.00 0.01 -0.01 0.01 0.00 0.01 20 1 -0.08 0.35 0.13 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 21 1 -0.01 0.17 0.19 0.02 -0.02 0.01 0.00 -0.02 -0.02 22 1 0.21 -0.22 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.02 23 1 0.33 -0.08 0.01 0.19 0.18 0.10 0.28 0.34 0.15 31 32 33 A A A Frequencies -- 1356.0226 1364.6509 1382.6825 Red. masses -- 1.2774 1.3072 1.3776 Frc consts -- 1.3839 1.4343 1.5517 IR Inten -- 3.1066 1.2197 1.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.06 -0.07 -0.06 -0.01 0.06 0.06 0.03 2 6 -0.02 -0.06 0.03 0.00 0.05 -0.00 -0.11 0.01 -0.01 3 6 0.05 0.01 0.02 0.10 -0.04 0.02 0.10 -0.03 -0.00 4 6 0.00 0.02 -0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 5 1 -0.06 -0.01 0.03 -0.12 -0.02 0.06 -0.04 -0.02 -0.01 6 1 -0.03 -0.05 0.03 0.02 -0.09 0.03 0.05 -0.07 0.03 7 1 0.04 0.01 0.02 0.02 0.02 0.09 0.02 0.00 0.05 8 1 0.01 -0.04 0.04 -0.48 0.14 -0.10 -0.37 0.11 -0.10 9 1 -0.40 0.08 -0.07 -0.32 0.04 -0.05 -0.24 0.03 -0.03 10 6 0.01 -0.01 -0.03 -0.00 -0.01 0.03 0.03 -0.02 -0.00 11 1 -0.04 -0.05 0.00 0.01 0.15 -0.07 -0.13 0.03 -0.03 12 1 0.02 0.09 0.01 -0.04 0.04 -0.02 -0.03 0.08 -0.08 13 1 -0.02 0.05 0.05 0.05 0.04 -0.01 -0.02 0.03 0.07 14 1 -0.11 0.36 -0.21 -0.10 -0.40 0.25 0.64 0.04 0.03 15 6 -0.02 0.03 -0.02 0.01 0.02 -0.02 -0.01 -0.03 0.01 16 1 0.03 -0.06 -0.07 -0.05 -0.02 -0.02 0.07 0.05 0.03 17 1 0.06 0.06 0.07 -0.02 -0.02 0.08 0.04 0.02 -0.06 18 1 0.05 -0.03 0.07 0.05 0.01 0.06 -0.03 0.02 0.01 19 6 -0.00 -0.01 0.06 0.02 0.02 -0.01 -0.03 -0.01 -0.00 20 1 0.08 -0.10 -0.03 -0.10 -0.02 0.01 0.12 0.01 -0.04 21 1 -0.09 0.05 -0.07 0.02 -0.03 -0.04 0.03 -0.04 0.06 22 1 -0.02 0.10 -0.06 -0.06 0.00 0.06 0.09 -0.05 -0.03 23 1 -0.24 0.58 0.34 0.48 0.19 0.01 -0.42 -0.25 -0.03 34 35 36 A A A Frequencies -- 1386.9875 1401.5706 1412.8815 Red. masses -- 1.2832 1.2523 1.2640 Frc consts -- 1.4544 1.4494 1.4867 IR Inten -- 0.1300 6.2128 3.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.04 -0.02 0.03 0.02 -0.03 0.01 0.01 2 6 0.00 -0.09 0.06 0.00 -0.03 0.01 -0.00 -0.04 0.02 3 6 0.01 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 -0.00 4 6 0.03 0.01 -0.01 0.01 0.01 -0.00 -0.12 0.00 0.04 5 1 -0.09 -0.04 0.07 -0.04 -0.01 0.03 0.33 0.11 -0.34 6 1 -0.12 -0.03 0.01 -0.05 -0.02 0.01 0.48 0.08 0.02 7 1 -0.06 0.04 0.01 -0.02 0.02 0.01 0.44 -0.18 -0.13 8 1 0.07 -0.04 0.04 0.02 -0.02 0.01 -0.06 -0.01 0.00 9 1 -0.26 0.06 -0.04 -0.10 0.02 -0.00 -0.18 0.05 -0.02 10 6 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.05 -0.03 11 1 0.04 0.08 -0.10 -0.01 -0.04 0.03 -0.02 -0.18 0.13 12 1 -0.01 0.26 0.04 0.01 -0.04 0.00 0.08 -0.19 0.05 13 1 0.08 0.25 0.03 -0.02 -0.01 0.00 -0.14 -0.18 0.03 14 1 0.06 0.46 -0.25 0.04 0.12 -0.07 0.01 0.13 -0.07 15 6 0.02 -0.00 -0.00 -0.04 -0.07 -0.06 0.01 0.01 0.00 16 1 -0.09 -0.03 0.01 0.14 0.39 0.12 -0.05 -0.04 -0.00 17 1 -0.06 -0.05 -0.02 0.32 0.13 0.25 -0.04 -0.02 -0.02 18 1 -0.02 0.02 -0.05 0.04 0.27 0.33 -0.01 0.00 -0.04 19 6 -0.02 0.03 -0.03 0.05 -0.07 -0.03 0.00 0.00 -0.01 20 1 0.04 -0.04 -0.08 -0.18 0.23 0.21 -0.03 0.00 0.00 21 1 0.11 -0.19 0.03 -0.08 0.33 0.04 0.01 0.00 -0.00 22 1 0.15 -0.15 0.05 -0.29 0.15 -0.00 0.00 -0.02 0.02 23 1 0.46 -0.22 -0.20 0.13 -0.08 -0.07 0.20 -0.03 -0.06 37 38 39 A A A Frequencies -- 1415.2840 1424.7641 1483.2951 Red. masses -- 1.2386 1.2141 1.0594 Frc consts -- 1.4618 1.4521 1.3733 IR Inten -- 5.4022 4.6337 1.6110 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 2 6 0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 3 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 4 6 -0.06 -0.01 0.03 -0.02 -0.00 0.01 0.00 -0.00 0.01 5 1 0.19 0.03 -0.19 0.05 -0.01 -0.06 -0.08 -0.07 0.05 6 1 0.28 0.08 -0.01 0.08 0.02 0.00 0.06 0.14 -0.07 7 1 0.20 -0.10 -0.12 0.05 -0.03 -0.04 -0.03 -0.02 -0.19 8 1 0.07 0.01 -0.01 0.02 0.03 -0.02 -0.14 -0.36 0.18 9 1 0.13 -0.03 -0.01 0.01 -0.01 -0.03 -0.07 0.12 0.42 10 6 -0.02 -0.10 0.03 -0.00 -0.06 0.01 -0.02 0.00 0.01 11 1 0.08 0.34 -0.26 -0.00 0.20 -0.16 0.26 -0.11 0.08 12 1 -0.09 0.38 0.01 -0.04 0.23 0.00 -0.07 0.19 -0.03 13 1 0.18 0.35 0.02 0.09 0.24 0.05 0.13 -0.14 -0.25 14 1 -0.11 -0.09 0.04 0.08 0.06 -0.02 0.04 -0.01 0.02 15 6 -0.03 -0.03 -0.03 0.03 0.04 0.05 0.02 0.00 -0.01 16 1 0.13 0.19 0.04 -0.13 -0.26 -0.07 -0.18 0.10 0.08 17 1 0.16 0.08 0.13 -0.22 -0.10 -0.18 -0.03 -0.06 0.19 18 1 0.04 0.09 0.19 -0.05 -0.15 -0.26 -0.03 -0.06 -0.13 19 6 -0.02 0.02 0.01 0.06 -0.08 -0.02 -0.01 -0.02 0.01 20 1 0.09 -0.07 -0.08 -0.21 0.24 0.25 0.15 0.23 0.09 21 1 0.03 -0.13 -0.01 -0.12 0.38 0.01 0.04 -0.16 -0.02 22 1 0.11 -0.04 -0.01 -0.34 0.21 -0.03 0.02 0.19 -0.23 23 1 -0.10 0.04 0.04 -0.05 -0.02 -0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1488.4163 1492.4618 1497.7691 Red. masses -- 1.0505 1.0511 1.0439 Frc consts -- 1.3712 1.3794 1.3798 IR Inten -- 0.7319 0.6057 10.5781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.01 2 6 0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 3 6 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.00 0.01 0.01 4 6 0.00 -0.00 0.01 -0.00 0.02 0.00 0.00 0.03 0.00 5 1 -0.08 -0.07 0.03 0.03 -0.17 -0.15 0.00 -0.33 -0.25 6 1 0.06 0.13 -0.06 0.12 -0.16 0.10 0.22 -0.27 0.16 7 1 -0.04 -0.01 -0.18 -0.11 0.05 0.05 -0.24 0.10 0.04 8 1 -0.10 -0.32 0.16 0.04 0.13 -0.06 0.00 0.07 -0.02 9 1 -0.04 0.10 0.36 0.05 -0.04 -0.15 0.04 -0.02 -0.10 10 6 0.01 -0.00 0.01 0.01 0.00 0.02 -0.02 0.01 0.01 11 1 -0.12 -0.01 0.01 -0.17 -0.10 0.08 0.26 -0.13 0.10 12 1 -0.06 -0.04 -0.12 -0.14 -0.04 -0.27 -0.06 0.17 -0.03 13 1 0.06 0.08 -0.01 0.15 0.08 -0.12 0.13 -0.15 -0.26 14 1 -0.01 -0.01 0.01 -0.06 0.02 -0.00 0.01 0.04 -0.01 15 6 -0.02 -0.01 0.02 0.02 -0.01 0.00 -0.03 0.01 0.01 16 1 0.13 -0.23 -0.12 -0.31 -0.01 0.08 0.35 -0.14 -0.15 17 1 0.14 0.17 -0.33 0.16 0.07 0.09 -0.06 0.03 -0.28 18 1 -0.06 0.23 0.08 -0.16 0.19 -0.22 0.11 -0.03 0.25 19 6 0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 0.00 20 1 -0.07 -0.23 -0.13 0.35 0.09 -0.08 -0.01 0.06 0.05 21 1 0.03 0.20 0.17 0.21 -0.03 0.38 -0.01 -0.05 -0.06 22 1 -0.13 -0.20 0.31 -0.23 0.07 0.07 0.03 0.05 -0.08 23 1 0.00 0.03 0.02 0.01 0.07 0.03 0.04 -0.01 -0.01 43 44 45 A A A Frequencies -- 1498.9051 1502.8083 1508.9656 Red. masses -- 1.0490 1.0494 1.0600 Frc consts -- 1.3886 1.3963 1.4220 IR Inten -- 11.5728 0.1090 11.4008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 6 -0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 3 6 0.00 -0.02 0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.04 4 6 -0.00 -0.03 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.04 5 1 0.01 0.30 0.22 0.08 -0.10 -0.17 0.24 0.32 -0.06 6 1 -0.19 0.22 -0.13 0.04 -0.29 0.15 -0.21 -0.33 0.14 7 1 0.22 -0.08 -0.02 -0.09 0.07 0.23 0.21 0.01 0.54 8 1 0.05 0.18 -0.10 -0.01 -0.11 0.05 0.00 -0.22 0.10 9 1 -0.03 -0.06 -0.19 0.02 0.03 0.11 0.01 0.06 0.25 10 6 -0.03 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 11 1 0.35 -0.04 0.02 0.16 0.10 -0.08 -0.00 0.04 -0.03 12 1 0.03 0.20 0.14 0.13 0.05 0.25 0.00 0.02 0.01 13 1 0.01 -0.19 -0.15 -0.13 -0.08 0.11 -0.01 0.03 0.03 14 1 0.03 -0.01 0.01 0.02 -0.04 0.02 0.00 -0.02 0.01 15 6 -0.01 -0.02 0.02 0.02 -0.03 0.01 -0.01 0.01 0.00 16 1 0.01 -0.22 -0.09 -0.32 -0.10 0.04 0.16 -0.01 -0.04 17 1 0.19 0.18 -0.27 0.27 0.17 -0.02 -0.09 -0.04 -0.06 18 1 -0.11 0.29 0.01 -0.23 0.34 -0.22 0.08 -0.10 0.11 19 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 20 1 0.15 0.11 0.01 -0.20 -0.06 0.04 0.20 0.09 -0.02 21 1 0.08 -0.06 0.11 -0.13 0.00 -0.23 0.11 -0.03 0.19 22 1 -0.07 0.08 -0.05 0.16 -0.04 -0.05 -0.13 0.07 0.00 23 1 0.02 0.03 0.02 -0.02 0.00 0.03 0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1516.6625 1520.0213 2982.2025 Red. masses -- 1.0501 1.0435 1.0799 Frc consts -- 1.4231 1.4206 5.6585 IR Inten -- 6.4231 7.4378 5.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.02 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.06 3 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.03 4 6 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 5 1 0.02 -0.00 -0.02 -0.10 -0.22 -0.04 0.01 -0.01 0.02 6 1 -0.00 -0.04 0.02 0.12 0.04 -0.00 -0.00 0.01 0.01 7 1 -0.01 0.01 0.04 -0.17 0.04 -0.18 0.00 0.02 -0.00 8 1 0.01 0.04 -0.02 -0.02 -0.04 0.03 0.01 -0.20 -0.35 9 1 -0.00 -0.01 -0.05 -0.01 0.01 0.03 0.01 0.06 -0.00 10 6 -0.03 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.01 11 1 0.40 -0.04 0.02 0.09 0.21 -0.16 -0.00 -0.05 -0.07 12 1 0.04 0.23 0.18 0.26 -0.09 0.43 0.03 0.00 -0.01 13 1 0.01 -0.21 -0.16 -0.33 -0.06 0.35 -0.02 0.01 -0.01 14 1 0.04 0.01 -0.00 -0.03 -0.05 0.01 -0.06 0.44 0.78 15 6 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 16 1 -0.10 0.18 0.10 0.09 -0.01 -0.02 -0.01 0.03 -0.05 17 1 -0.10 -0.12 0.25 -0.04 -0.02 -0.04 0.04 -0.05 -0.01 18 1 0.03 -0.18 -0.09 0.05 -0.04 0.07 -0.01 -0.00 0.01 19 6 0.01 0.02 -0.03 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 20 1 -0.07 -0.29 -0.16 0.31 0.13 -0.04 -0.00 0.01 -0.01 21 1 0.02 0.28 0.21 0.17 -0.07 0.27 -0.02 -0.01 0.01 22 1 -0.17 -0.25 0.39 -0.17 0.10 -0.01 0.01 0.01 0.01 23 1 -0.10 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 2991.0390 3001.1845 3009.6186 Red. masses -- 1.0743 1.0717 1.0364 Frc consts -- 5.6624 5.6871 5.5307 IR Inten -- 5.4164 41.6419 36.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 -0.01 0.02 -0.04 -0.00 0.01 -0.01 2 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 3 6 -0.01 -0.01 0.04 0.01 0.01 -0.05 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 5 1 0.03 -0.02 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.01 6 1 -0.00 0.02 0.03 0.00 -0.04 -0.08 0.00 -0.01 -0.03 7 1 -0.01 -0.01 -0.00 0.01 0.03 -0.00 0.01 0.02 -0.00 8 1 0.01 -0.24 -0.39 -0.01 0.29 0.49 -0.00 0.02 0.04 9 1 0.09 0.40 -0.08 -0.07 -0.36 0.07 -0.01 -0.06 0.01 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.00 0.02 0.03 -0.00 -0.05 -0.08 -0.00 -0.03 -0.04 12 1 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.01 13 1 0.00 -0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 14 1 0.02 -0.11 -0.19 -0.02 0.13 0.23 -0.01 0.05 0.09 15 6 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.02 -0.03 -0.03 16 1 -0.02 0.04 -0.09 -0.04 0.09 -0.18 0.13 -0.26 0.55 17 1 -0.03 0.03 0.01 0.03 -0.05 -0.01 -0.30 0.41 0.07 18 1 0.02 0.00 -0.01 -0.03 -0.01 0.02 0.45 0.15 -0.23 19 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 20 1 -0.02 0.03 -0.06 -0.02 0.04 -0.07 -0.03 0.06 -0.12 21 1 0.04 0.02 -0.02 0.03 0.01 -0.01 -0.09 -0.04 0.05 22 1 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.04 0.05 0.05 23 1 0.14 -0.34 0.64 0.11 -0.28 0.53 0.02 -0.06 0.11 52 53 54 A A A Frequencies -- 3019.5690 3021.4858 3027.4860 Red. masses -- 1.0441 1.0363 1.0919 Frc consts -- 5.6091 5.5740 5.8963 IR Inten -- 30.2504 17.1079 36.7655 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 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.08 -0.02 4 6 0.04 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.01 -0.00 5 1 -0.32 0.22 -0.31 0.00 -0.00 0.00 -0.11 0.08 -0.10 6 1 -0.02 0.33 0.62 0.00 -0.01 -0.02 -0.00 0.05 0.09 7 1 -0.10 -0.37 0.04 -0.00 -0.00 0.00 -0.09 -0.31 0.04 8 1 0.01 -0.06 -0.11 0.00 0.02 0.04 -0.02 0.23 0.43 9 1 -0.05 -0.27 0.06 -0.01 -0.03 0.01 0.15 0.71 -0.16 10 6 -0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.01 11 1 0.00 0.04 0.06 0.00 0.18 0.28 -0.00 0.02 0.03 12 1 0.06 0.01 -0.03 0.19 0.02 -0.10 0.09 0.01 -0.05 13 1 -0.03 0.01 -0.03 -0.19 0.08 -0.15 -0.06 0.02 -0.04 14 1 0.00 -0.01 -0.02 -0.01 0.04 0.07 -0.01 0.09 0.16 15 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.02 -0.04 0.09 0.01 -0.01 0.03 17 1 -0.01 0.01 0.00 -0.05 0.08 0.02 0.01 -0.01 -0.00 18 1 0.01 0.00 -0.01 0.08 0.03 -0.04 0.01 0.01 -0.01 19 6 0.00 -0.00 0.00 -0.03 0.03 0.01 0.00 -0.00 -0.00 20 1 -0.01 0.02 -0.03 0.14 -0.25 0.44 -0.01 0.02 -0.03 21 1 -0.02 -0.01 0.01 0.41 0.18 -0.23 -0.05 -0.02 0.03 22 1 0.01 0.01 0.01 -0.20 -0.29 -0.27 0.01 0.02 0.02 23 1 0.01 -0.03 0.05 0.01 -0.03 0.05 -0.01 0.02 -0.04 55 56 57 A A A Frequencies -- 3029.0175 3066.6333 3073.5607 Red. masses -- 1.0384 1.1011 1.1015 Frc consts -- 5.6135 6.1008 6.1310 IR Inten -- 24.1663 16.1772 27.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 5 1 0.05 -0.03 0.05 -0.01 0.01 -0.01 -0.07 0.05 -0.07 6 1 0.00 -0.06 -0.11 0.00 -0.01 -0.01 0.01 -0.07 -0.13 7 1 0.01 0.05 -0.01 -0.00 -0.00 0.00 -0.02 -0.08 0.02 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 9 1 -0.02 -0.09 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 11 1 0.00 0.34 0.53 -0.00 0.01 0.02 -0.00 -0.01 -0.02 12 1 0.35 0.05 -0.20 0.03 0.00 -0.02 0.10 0.02 -0.05 13 1 -0.30 0.13 -0.24 0.02 -0.01 0.01 0.02 -0.01 0.02 14 1 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 0.03 15 6 -0.00 0.00 0.00 0.01 0.06 -0.06 0.07 -0.04 -0.02 16 1 -0.01 0.02 -0.05 0.15 -0.28 0.61 -0.01 0.05 -0.14 17 1 0.03 -0.04 -0.01 0.22 -0.29 -0.07 -0.41 0.59 0.11 18 1 -0.01 -0.00 0.00 -0.43 -0.14 0.20 -0.44 -0.17 0.22 19 6 0.02 -0.01 -0.00 -0.01 -0.02 0.03 -0.02 -0.02 0.02 20 1 -0.08 0.14 -0.25 -0.07 0.12 -0.21 -0.06 0.09 -0.15 21 1 -0.26 -0.11 0.14 0.21 0.09 -0.11 0.21 0.09 -0.11 22 1 0.10 0.13 0.12 -0.00 0.00 0.01 0.05 0.07 0.07 23 1 0.00 -0.01 0.02 0.02 -0.05 0.09 -0.01 0.03 -0.05 58 59 60 A A A Frequencies -- 3075.4674 3077.2692 3081.4179 Red. masses -- 1.1001 1.1009 1.0996 Frc consts -- 6.1309 6.1425 6.1513 IR Inten -- 35.6626 64.9633 26.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 4 6 -0.04 -0.01 -0.08 0.00 0.01 0.00 0.00 -0.03 0.00 5 1 0.48 -0.33 0.44 -0.00 0.00 -0.00 -0.08 0.05 -0.07 6 1 -0.03 0.29 0.54 0.00 -0.02 -0.04 -0.00 0.04 0.09 7 1 0.03 0.12 -0.04 -0.02 -0.06 0.01 0.07 0.23 -0.03 8 1 -0.01 0.07 0.12 0.00 -0.01 -0.01 -0.00 0.02 0.05 9 1 0.01 0.03 -0.01 0.00 0.01 -0.00 0.01 0.07 -0.01 10 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 -0.01 -0.07 11 1 -0.00 -0.00 -0.00 -0.00 0.08 0.12 0.01 0.28 0.41 12 1 0.03 0.00 -0.02 0.03 0.01 -0.03 -0.39 -0.06 0.20 13 1 -0.02 0.01 -0.02 0.16 -0.07 0.13 0.27 -0.12 0.20 14 1 0.00 0.02 0.03 0.00 0.00 -0.00 -0.01 0.05 0.09 15 6 0.01 -0.01 -0.00 -0.03 -0.01 0.03 0.01 -0.01 -0.00 16 1 -0.00 0.01 -0.03 -0.05 0.08 -0.18 0.00 0.00 -0.01 17 1 -0.07 0.10 0.02 0.08 -0.12 -0.02 -0.07 0.10 0.02 18 1 -0.07 -0.03 0.04 0.35 0.12 -0.17 -0.09 -0.03 0.04 19 6 -0.01 -0.01 0.01 -0.03 -0.04 0.06 0.03 0.02 0.03 20 1 -0.02 0.03 -0.06 -0.16 0.25 -0.44 -0.04 0.09 -0.14 21 1 0.07 0.03 -0.04 0.51 0.21 -0.27 -0.16 -0.07 0.10 22 1 0.01 0.02 0.02 0.02 0.03 0.05 -0.21 -0.31 -0.29 23 1 -0.00 0.01 -0.01 -0.03 0.07 -0.13 -0.01 0.02 -0.03 61 62 63 A A A Frequencies -- 3085.8673 3092.7104 3094.8846 Red. masses -- 1.1008 1.0995 1.1006 Frc consts -- 6.1758 6.1963 6.2112 IR Inten -- 49.1487 47.7959 46.5283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 3 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 4 6 0.00 -0.06 0.01 0.00 -0.04 0.01 -0.00 -0.04 0.00 5 1 -0.21 0.12 -0.19 -0.13 0.08 -0.12 -0.09 0.06 -0.09 6 1 -0.01 0.07 0.17 -0.00 0.04 0.09 -0.00 0.04 0.10 7 1 0.18 0.58 -0.08 0.12 0.39 -0.05 0.10 0.33 -0.05 8 1 -0.00 0.03 0.06 -0.00 0.01 0.01 -0.00 0.02 0.03 9 1 0.03 0.12 -0.03 0.01 0.06 -0.01 0.01 0.06 -0.01 10 6 0.05 -0.01 0.00 -0.02 0.01 0.05 -0.07 0.01 -0.02 11 1 0.01 0.01 0.02 -0.01 -0.22 -0.33 -0.02 0.07 0.11 12 1 -0.29 -0.05 0.17 0.39 0.06 -0.20 0.43 0.07 -0.25 13 1 -0.28 0.13 -0.23 -0.13 0.06 -0.09 0.46 -0.21 0.38 14 1 -0.00 0.01 0.02 0.01 -0.03 -0.05 -0.00 0.01 0.02 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.01 -0.02 -0.01 0.02 -0.04 0.01 -0.01 0.03 17 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 18 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 19 6 -0.03 -0.02 -0.02 0.03 0.02 0.04 -0.02 -0.00 -0.03 20 1 0.01 -0.03 0.04 -0.08 0.16 -0.26 0.07 -0.14 0.23 21 1 0.18 0.07 -0.11 -0.08 -0.03 0.06 -0.01 -0.01 -0.00 22 1 0.17 0.25 0.24 -0.23 -0.35 -0.32 0.13 0.20 0.17 23 1 0.00 0.00 -0.00 -0.01 0.03 -0.05 0.01 -0.02 0.04 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 100.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 469.573395 1193.579469 1397.816036 X 1.000000 -0.000185 -0.000895 Y 0.000190 0.999986 0.005345 Z 0.000894 -0.005345 0.999985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18445 0.07257 0.06196 Rotational constants (GHZ): 3.84336 1.51204 1.29111 1 imaginary frequencies ignored. Zero-point vibrational energy 566985.8 (Joules/Mol) 135.51287 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.75 301.15 318.77 350.13 384.97 (Kelvin) 410.11 447.58 471.65 483.41 636.45 690.31 719.80 1085.34 1142.01 1214.62 1326.78 1331.90 1383.16 1394.38 1424.91 1481.53 1531.12 1555.85 1658.24 1701.42 1715.37 1730.72 1857.83 1908.62 1951.01 1963.43 1989.37 1995.57 2016.55 2032.82 2036.28 2049.92 2134.13 2141.50 2147.32 2154.96 2156.59 2162.21 2171.06 2182.14 2186.97 4290.72 4303.44 4318.04 4330.17 4344.49 4347.24 4355.88 4358.08 4412.20 4422.17 4424.91 4427.50 4433.47 4439.87 4449.72 4452.85 Zero-point correction= 0.215953 (Hartree/Particle) Thermal correction to Energy= 0.224643 Thermal correction to Enthalpy= 0.225587 Thermal correction to Gibbs Free Energy= 0.183700 Sum of electronic and zero-point Energies= -276.258283 Sum of electronic and thermal Energies= -276.249594 Sum of electronic and thermal Enthalpies= -276.248649 Sum of electronic and thermal Free Energies= -276.290537 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.966 33.334 88.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.151 Vibrational 139.188 27.372 20.286 Vibration 1 0.604 1.949 3.442 Vibration 2 0.642 1.827 2.050 Vibration 3 0.648 1.808 1.946 Vibration 4 0.659 1.774 1.778 Vibration 5 0.673 1.733 1.612 Vibration 6 0.683 1.701 1.503 Vibration 7 0.700 1.653 1.357 Vibration 8 0.711 1.620 1.271 Vibration 9 0.717 1.604 1.231 Vibration 10 0.802 1.378 0.819 Vibration 11 0.836 1.295 0.711 Vibration 12 0.856 1.249 0.657 Q Log10(Q) Ln(Q) Total Bot 0.319140D-84 -84.496019 -194.559274 Total V=0 0.684867D+15 14.835606 34.160246 Vib (Bot) 0.255779D-97 -97.592136 -224.714197 Vib (Bot) 1 0.203963D+01 0.309551 0.712767 Vib (Bot) 2 0.949188D+00 -0.022648 -0.052149 Vib (Bot) 3 0.892219D+00 -0.049529 -0.114044 Vib (Bot) 4 0.804501D+00 -0.094474 -0.217534 Vib (Bot) 5 0.723192D+00 -0.140746 -0.324081 Vib (Bot) 6 0.672696D+00 -0.172181 -0.396462 Vib (Bot) 7 0.607471D+00 -0.216474 -0.498451 Vib (Bot) 8 0.570740D+00 -0.243561 -0.560821 Vib (Bot) 9 0.554049D+00 -0.256452 -0.590503 Vib (Bot) 10 0.390061D+00 -0.408867 -0.941452 Vib (Bot) 11 0.348645D+00 -0.457616 -1.053701 Vib (Bot) 12 0.328437D+00 -0.483547 -1.113409 Vib (V=0) 0.548895D+02 1.739489 4.005322 Vib (V=0) 1 0.260002D+01 0.414976 0.955518 Vib (V=0) 2 0.157283D+01 0.196681 0.452874 Vib (V=0) 3 0.152277D+01 0.182634 0.420530 Vib (V=0) 4 0.144722D+01 0.160534 0.369643 Vib (V=0) 5 0.137921D+01 0.139630 0.321509 Vib (V=0) 6 0.133816D+01 0.126510 0.291299 Vib (V=0) 7 0.128678D+01 0.109504 0.252142 Vib (V=0) 8 0.125878D+01 0.099949 0.230142 Vib (V=0) 9 0.124630D+01 0.095624 0.220183 Vib (V=0) 10 0.113415D+01 0.054671 0.125884 Vib (V=0) 11 0.110955D+01 0.045148 0.103956 Vib (V=0) 12 0.109822D+01 0.040691 0.093694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393794D+08 7.595269 17.488753 Rotational 0.316846D+06 5.500848 12.666171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021004 0.000001562 -0.000005923 2 6 0.000008535 -0.000030507 0.000007069 3 6 0.000001136 0.000019493 0.000020448 4 6 0.000004484 -0.000002195 -0.000008611 5 1 -0.000000068 0.000001119 0.000001782 6 1 -0.000001398 0.000000667 -0.000000252 7 1 0.000000702 -0.000000747 0.000000993 8 1 -0.000003672 -0.000001467 -0.000001715 9 1 -0.000001879 0.000000167 -0.000001670 10 6 0.000000030 0.000017739 -0.000009085 11 1 0.000002044 -0.000002798 -0.000002636 12 1 0.000000338 -0.000000011 -0.000000812 13 1 -0.000005678 -0.000001706 -0.000004982 14 1 0.000003719 -0.000003796 0.000000182 15 6 0.000009961 0.000002497 -0.000006949 16 1 -0.000000152 -0.000005559 -0.000001237 17 1 0.000000881 -0.000002691 0.000001186 18 1 0.000000118 0.000003753 -0.000001827 19 6 0.000017249 0.000004591 0.000010326 20 1 -0.000007867 -0.000000573 0.000008108 21 1 -0.000002468 -0.000000227 0.000000935 22 1 0.000001225 -0.000001164 -0.000001774 23 1 -0.000006236 0.000001853 -0.000003556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030507 RMS 0.000007425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021843 RMS 0.000005556 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00369 0.00207 0.00250 0.00314 0.00372 Eigenvalues --- 0.00428 0.03347 0.03443 0.03637 0.03902 Eigenvalues --- 0.04195 0.04360 0.04440 0.04507 0.04550 Eigenvalues --- 0.04584 0.04595 0.04604 0.04670 0.04810 Eigenvalues --- 0.04912 0.05061 0.07355 0.10695 0.11744 Eigenvalues --- 0.11895 0.12012 0.12133 0.12238 0.12902 Eigenvalues --- 0.13568 0.14112 0.14284 0.14685 0.15018 Eigenvalues --- 0.15746 0.17462 0.18263 0.18914 0.21306 Eigenvalues --- 0.22388 0.26457 0.26877 0.27936 0.28620 Eigenvalues --- 0.29737 0.30119 0.31837 0.32029 0.32381 Eigenvalues --- 0.32672 0.32818 0.32840 0.32917 0.32995 Eigenvalues --- 0.33016 0.33250 0.33275 0.33677 0.33893 Eigenvalues --- 0.34130 0.34285 0.34462 Eigenvectors required to have negative eigenvalues: D5 D2 D4 D1 D8 1 0.34766 0.34079 0.33949 0.33261 0.33081 D6 D7 D3 D9 D30 1 0.32924 0.32263 0.32237 0.31239 -0.02938 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029238 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96965 -0.00000 0.00000 0.00002 0.00002 2.96967 R2 2.89970 -0.00000 0.00000 -0.00001 -0.00001 2.89969 R3 2.89991 -0.00001 0.00000 -0.00005 -0.00005 2.89985 R4 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R5 2.91264 0.00000 0.00000 0.00001 0.00001 2.91264 R6 2.89986 -0.00002 0.00000 -0.00006 -0.00006 2.89979 R7 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07327 R8 2.89187 -0.00001 0.00000 -0.00004 -0.00004 2.89183 R9 2.07351 0.00000 0.00000 0.00001 0.00001 2.07351 R10 2.07038 -0.00000 0.00000 -0.00000 -0.00000 2.07038 R11 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R12 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R13 2.06316 0.00000 0.00000 0.00001 0.00001 2.06316 R14 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R15 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R16 2.06270 0.00001 0.00000 0.00002 0.00002 2.06271 R17 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 R18 2.06622 -0.00000 0.00000 -0.00001 -0.00001 2.06622 R19 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R20 2.06559 0.00001 0.00000 0.00002 0.00002 2.06561 R21 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R22 2.06322 0.00000 0.00000 0.00000 0.00000 2.06323 A1 1.93102 0.00001 0.00000 0.00006 0.00006 1.93108 A2 2.02110 -0.00002 0.00000 -0.00010 -0.00010 2.02101 A3 1.86249 0.00001 0.00000 0.00002 0.00002 1.86251 A4 1.92096 0.00001 0.00000 0.00008 0.00008 1.92104 A5 1.86640 -0.00001 0.00000 -0.00007 -0.00007 1.86633 A6 1.85301 0.00000 0.00000 -0.00000 -0.00000 1.85301 A7 1.91944 0.00001 0.00000 0.00006 0.00006 1.91950 A8 2.00642 -0.00002 0.00000 -0.00005 -0.00005 2.00637 A9 1.86398 0.00000 0.00000 -0.00003 -0.00003 1.86394 A10 1.94871 0.00001 0.00000 0.00012 0.00012 1.94883 A11 1.86027 -0.00001 0.00000 -0.00008 -0.00008 1.86019 A12 1.85606 0.00000 0.00000 -0.00004 -0.00004 1.85602 A13 2.01457 0.00001 0.00000 0.00004 0.00004 2.01461 A14 1.89878 -0.00001 0.00000 -0.00004 -0.00004 1.89874 A15 1.88775 -0.00000 0.00000 -0.00005 -0.00005 1.88770 A16 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A17 1.89512 -0.00000 0.00000 0.00004 0.00004 1.89516 A18 1.84852 0.00000 0.00000 0.00000 0.00000 1.84852 A19 1.93373 0.00000 0.00000 0.00002 0.00002 1.93375 A20 1.93883 -0.00000 0.00000 0.00001 0.00001 1.93884 A21 1.95910 0.00000 0.00000 -0.00000 -0.00000 1.95909 A22 1.87698 -0.00000 0.00000 -0.00000 -0.00000 1.87698 A23 1.87248 -0.00000 0.00000 -0.00001 -0.00001 1.87247 A24 1.87917 0.00000 0.00000 -0.00001 -0.00001 1.87917 A25 1.95277 -0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.93255 0.00000 0.00000 0.00001 0.00001 1.93256 A27 1.95083 -0.00000 0.00000 -0.00001 -0.00001 1.95082 A28 1.87593 0.00000 0.00000 0.00000 0.00000 1.87593 A29 1.88057 0.00000 0.00000 -0.00002 -0.00002 1.88055 A30 1.86724 0.00000 0.00000 0.00001 0.00001 1.86724 A31 1.93456 -0.00001 0.00000 -0.00001 -0.00001 1.93454 A32 1.94342 -0.00000 0.00000 -0.00004 -0.00004 1.94338 A33 1.94462 0.00001 0.00000 0.00003 0.00003 1.94465 A34 1.87823 0.00000 0.00000 0.00003 0.00003 1.87825 A35 1.87922 -0.00000 0.00000 -0.00000 -0.00000 1.87922 A36 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A37 1.95521 -0.00001 0.00000 -0.00002 -0.00002 1.95519 A38 1.91679 0.00000 0.00000 0.00004 0.00004 1.91683 A39 1.95953 0.00000 0.00000 -0.00001 -0.00001 1.95952 A40 1.87239 0.00000 0.00000 0.00000 0.00000 1.87240 A41 1.88192 0.00000 0.00000 -0.00002 -0.00002 1.88190 A42 1.87412 -0.00000 0.00000 -0.00000 -0.00000 1.87411 D1 -1.97162 0.00001 0.00000 0.00010 0.00010 -1.97152 D2 2.09447 -0.00000 0.00000 -0.00007 -0.00007 2.09440 D3 0.04033 0.00000 0.00000 0.00003 0.00003 0.04036 D4 2.11063 0.00000 0.00000 0.00002 0.00002 2.11065 D5 -0.10647 -0.00001 0.00000 -0.00015 -0.00015 -0.10662 D6 -2.16060 -0.00000 0.00000 -0.00006 -0.00006 -2.16066 D7 0.05268 0.00001 0.00000 0.00007 0.00007 0.05274 D8 -2.16442 -0.00001 0.00000 -0.00011 -0.00011 -2.16452 D9 2.06463 0.00000 0.00000 -0.00001 -0.00001 2.06462 D10 -1.13018 0.00001 0.00000 -0.00041 -0.00041 -1.13059 D11 0.96014 0.00000 0.00000 -0.00041 -0.00041 0.95973 D12 3.06064 0.00001 0.00000 -0.00042 -0.00042 3.06022 D13 1.12565 -0.00001 0.00000 -0.00043 -0.00043 1.12522 D14 -3.06721 -0.00001 0.00000 -0.00043 -0.00043 -3.06765 D15 -0.96671 -0.00001 0.00000 -0.00044 -0.00044 -0.96715 D16 3.13114 -0.00000 0.00000 -0.00043 -0.00043 3.13071 D17 -1.06172 -0.00000 0.00000 -0.00044 -0.00044 -1.06216 D18 1.03878 -0.00000 0.00000 -0.00044 -0.00044 1.03834 D19 1.14799 -0.00000 0.00000 -0.00065 -0.00065 1.14734 D20 -3.05637 0.00000 0.00000 -0.00063 -0.00063 -3.05701 D21 -0.97263 0.00000 0.00000 -0.00061 -0.00061 -0.97324 D22 -1.05803 -0.00001 0.00000 -0.00073 -0.00073 -1.05876 D23 1.02079 -0.00001 0.00000 -0.00071 -0.00071 1.02008 D24 3.10454 -0.00000 0.00000 -0.00069 -0.00069 3.10385 D25 -3.07200 -0.00000 0.00000 -0.00068 -0.00068 -3.07268 D26 -0.99318 -0.00000 0.00000 -0.00066 -0.00066 -0.99384 D27 1.09057 -0.00000 0.00000 -0.00064 -0.00064 1.08993 D28 2.97109 0.00001 0.00000 0.00014 0.00014 2.97123 D29 -1.15538 0.00001 0.00000 0.00014 0.00014 -1.15525 D30 0.84489 0.00000 0.00000 0.00010 0.00010 0.84499 D31 -1.06311 -0.00000 0.00000 0.00021 0.00021 -1.06290 D32 1.09360 -0.00000 0.00000 0.00021 0.00021 1.09381 D33 3.09388 -0.00001 0.00000 0.00017 0.00017 3.09405 D34 0.95678 0.00000 0.00000 0.00019 0.00019 0.95697 D35 3.11350 0.00000 0.00000 0.00019 0.00019 3.11368 D36 -1.16941 -0.00000 0.00000 0.00015 0.00015 -1.16927 D37 1.16808 0.00000 0.00000 -0.00008 -0.00008 1.16800 D38 -3.02283 0.00001 0.00000 -0.00006 -0.00006 -3.02289 D39 -0.94283 0.00001 0.00000 -0.00005 -0.00005 -0.94287 D40 -1.03404 -0.00000 0.00000 -0.00022 -0.00022 -1.03426 D41 1.05824 -0.00000 0.00000 -0.00021 -0.00021 1.05804 D42 3.13825 -0.00000 0.00000 -0.00019 -0.00019 3.13805 D43 -3.05651 -0.00000 0.00000 -0.00017 -0.00017 -3.05668 D44 -0.96422 -0.00000 0.00000 -0.00015 -0.00015 -0.96438 D45 1.11578 0.00000 0.00000 -0.00014 -0.00014 1.11564 D46 -3.05218 -0.00000 0.00000 0.00020 0.00020 -3.05198 D47 -0.96699 0.00000 0.00000 0.00021 0.00021 -0.96678 D48 1.13806 -0.00000 0.00000 0.00020 0.00020 1.13826 D49 1.08118 0.00000 0.00000 0.00022 0.00022 1.08140 D50 -3.11681 0.00000 0.00000 0.00023 0.00023 -3.11658 D51 -1.01176 0.00000 0.00000 0.00022 0.00022 -1.01154 D52 -0.92995 0.00000 0.00000 0.00019 0.00019 -0.92975 D53 1.15524 0.00000 0.00000 0.00020 0.00020 1.15545 D54 -3.02289 -0.00000 0.00000 0.00020 0.00020 -3.02270 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.861177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5715 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,23) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5345 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0948 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0934 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0931 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.639 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.8007 -DE/DX = 0.0 ! ! A3 A(2,1,23) 106.7126 -DE/DX = 0.0 ! ! A4 A(15,1,19) 110.0631 -DE/DX = 0.0 ! ! A5 A(15,1,23) 106.9367 -DE/DX = 0.0 ! ! A6 A(19,1,23) 106.1697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.976 -DE/DX = 0.0 ! ! A8 A(1,2,10) 114.9594 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.7981 -DE/DX = 0.0 ! ! A10 A(3,2,10) 111.653 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.5854 -DE/DX = 0.0 ! ! A12 A(10,2,14) 106.3441 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4266 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7922 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.1601 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5403 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.5825 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9123 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7945 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0868 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2479 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5433 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2854 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6687 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8857 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.727 -DE/DX = 0.0 ! ! A27 A(2,10,13) 111.7744 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4829 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7489 -DE/DX = 0.0 ! ! A30 A(12,10,13) 106.9847 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.8419 -DE/DX = 0.0 ! ! A32 A(1,15,17) 111.35 -DE/DX = 0.0 ! ! A33 A(1,15,18) 111.4183 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6144 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.6714 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7676 -DE/DX = 0.0 ! ! A37 A(1,19,20) 112.0254 -DE/DX = 0.0 ! ! A38 A(1,19,21) 109.8238 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.2726 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.2802 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.8258 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.3789 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -112.9655 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 120.0043 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 2.311 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 120.9302 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) -6.1 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -123.7934 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 3.0182 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) -124.012 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) 118.2947 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -64.7545 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 55.012 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 175.3617 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 64.4951 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -175.7384 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -55.3887 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) 179.4013 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) -60.8322 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 59.5176 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) 65.7752 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -175.1174 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) -55.7274 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -60.6206 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 58.4869 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) 177.8768 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) -176.0124 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -56.9049 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) 62.485 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 170.2308 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) -66.1986 -DE/DX = 0.0 ! ! D30 D(1,2,3,9) 48.4088 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -60.9118 -DE/DX = 0.0 ! ! D32 D(10,2,3,8) 62.6588 -DE/DX = 0.0 ! ! D33 D(10,2,3,9) 177.2662 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 54.8197 -DE/DX = 0.0 ! ! D35 D(14,2,3,8) 178.3902 -DE/DX = 0.0 ! ! D36 D(14,2,3,9) -67.0024 -DE/DX = 0.0 ! ! D37 D(1,2,10,11) 66.9258 -DE/DX = 0.0 ! ! D38 D(1,2,10,12) -173.1953 -DE/DX = 0.0 ! ! D39 D(1,2,10,13) -54.0199 -DE/DX = 0.0 ! ! D40 D(3,2,10,11) -59.2459 -DE/DX = 0.0 ! ! D41 D(3,2,10,12) 60.6329 -DE/DX = 0.0 ! ! D42 D(3,2,10,13) 179.8083 -DE/DX = 0.0 ! ! D43 D(14,2,10,11) -175.1249 -DE/DX = 0.0 ! ! D44 D(14,2,10,12) -55.246 -DE/DX = 0.0 ! ! D45 D(14,2,10,13) 63.9293 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -174.8769 -DE/DX = 0.0 ! ! D47 D(2,3,4,6) -55.4045 -DE/DX = 0.0 ! ! D48 D(2,3,4,7) 65.206 -DE/DX = 0.0 ! ! D49 D(8,3,4,5) 61.9473 -DE/DX = 0.0 ! ! D50 D(8,3,4,6) -178.5803 -DE/DX = 0.0 ! ! D51 D(8,3,4,7) -57.9698 -DE/DX = 0.0 ! ! D52 D(9,3,4,5) -53.282 -DE/DX = 0.0 ! ! D53 D(9,3,4,6) 66.1905 -DE/DX = 0.0 ! ! D54 D(9,3,4,7) -173.199 -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 0.434746D-01 0.110501D+00 0.368593D+00 x 0.413406D-01 0.105077D+00 0.350500D+00 y 0.134216D-01 0.341143D-01 0.113793D+00 z -0.928087D-03 -0.235896D-02 -0.786865D-02 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 0.871329D+02 0.129118D+02 0.143663D+02 aniso 0.173818D+02 0.257571D+01 0.286587D+01 xx 0.824637D+02 0.122199D+02 0.135964D+02 yx 0.304907D+01 0.451825D+00 0.502724D+00 yy 0.835499D+02 0.123808D+02 0.137755D+02 zx 0.632571D+01 0.937374D+00 0.104297D+01 zy -0.165191D+00 -0.244788D-01 -0.272363D-01 zz 0.953852D+02 0.141346D+02 0.157269D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04688792 -0.09913441 -0.02336640 6 -2.81042004 -0.89492117 -0.16949841 6 -3.69049688 -1.92185164 2.41010076 6 -6.53810098 -2.35481108 2.66816484 1 -7.02247905 -2.91703202 4.59518573 1 -7.59478317 -0.63038604 2.23778530 1 -7.22011830 -3.83835219 1.40698200 1 -2.68162006 -3.68988282 2.80463633 1 -3.09069038 -0.58706685 3.87469985 6 -3.46377076 -2.71928223 -2.32681580 1 -2.59087816 -4.57306204 -2.05891477 1 -5.50279720 -3.00615126 -2.44797230 1 -2.84775310 -1.99267639 -4.15637228 1 -3.89722454 0.83562518 -0.51956503 6 0.32333996 2.77376609 -0.30315685 1 -0.28529240 3.39237983 -2.18121466 1 -0.82556524 3.77917032 1.08912944 1 2.28545745 3.37114430 -0.05124094 6 1.83028646 -1.45423566 -1.86528168 1 1.41506084 -0.98352632 -3.83319588 1 3.78193035 -0.88566527 -1.49696038 1 1.73979066 -3.50659323 -1.67414263 1 0.70419934 -0.58605595 1.87936210 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.434746D-01 0.110501D+00 0.368593D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.434746D-01 0.110501D+00 0.368593D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.871329D+02 0.129118D+02 0.143663D+02 aniso 0.173818D+02 0.257571D+01 0.286587D+01 xx 0.930974D+02 0.137956D+02 0.153497D+02 yx 0.576527D+01 0.854325D+00 0.950565D+00 yy 0.841928D+02 0.124761D+02 0.138815D+02 zx -0.631920D+01 -0.936409D+00 -0.104190D+01 zy 0.924906D+00 0.137057D+00 0.152496D+00 zz 0.841087D+02 0.124636D+02 0.138676D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H16\KDEGLOPPER\01-Feb -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H16 2,3-dimethylpentane eclipsed conformation\\0,1\C,0 .0058651828,-0.0586109452,-0.007134582\C,-0.0563225287,-0.0090201507,1 .5623239669\C,1.3693345552,0.061604681,2.1438073228\C,1.4533345926,0.3 489895654,3.6445419644\H,2.4927688503,0.4721549895,3.9583620442\H,0.92 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BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 37 minutes 40.9 seconds. Elapsed time: 0 days 0 hours 37 minutes 48.3 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 1 00:16:24 2026.