Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198982/Gau-1555740.inp" -scrdir="/scratch/webmo-1704971/198982/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1555741. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 O 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 O 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39289 B2 1.39156 B3 1.3888 B4 1.39616 B5 1.38932 B6 1.07985 B7 1.49393 B8 1.5045 B9 1.33141 B10 1.49881 B11 1.49373 B12 1.40183 B13 1.38556 B14 1.39721 B15 1.39106 B16 1.39368 B17 1.08092 B18 1.08339 B19 1.08175 B20 1.08582 B21 1.08661 B22 1.21956 B23 1.08191 B24 1.09077 B25 1.21528 B26 1.08595 B27 1.08468 B28 1.08766 B29 1.08162 A1 120.12641 A2 119.81446 A3 120.38855 A4 120.0597 A5 121.29407 A6 118.57727 A7 118.23263 A8 125.18602 A9 123.99818 A10 117.94698 A11 118.76549 A12 120.46869 A13 120.06202 A14 120.00389 A15 120.00467 A16 119.72452 A17 119.9928 A18 119.98676 A19 120.07744 A20 118.32393 A21 120.34315 A22 119.22716 A23 115.62588 A24 121.92875 A25 120.19857 A26 119.94342 A27 120.02724 A28 120.09366 D1 0.95324 D2 -0.86226 D3 -0.50199 D4 179.48995 D5 179.54995 D6 167.39952 D7 130.80467 D8 -9.06061 D9 137.07596 D10 167.36392 D11 179.21079 D12 -0.87132 D13 0.45283 D14 -0.15211 D15 -178.85862 D16 -179.26853 D17 -179.94518 D18 179.42344 D19 -179.2152 D20 -45.56561 D21 173.70948 D22 -52.51392 D23 -9.18002 D24 178.4916 D25 179.52577 D26 -179.72276 D27 179.39923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 estimate D2E/DX2 ! ! R2 R(1,6) 1.3893 estimate D2E/DX2 ! ! R3 R(1,30) 1.0816 estimate D2E/DX2 ! ! R4 R(2,3) 1.3916 estimate D2E/DX2 ! ! R5 R(2,29) 1.0877 estimate D2E/DX2 ! ! R6 R(3,4) 1.3888 estimate D2E/DX2 ! ! R7 R(3,28) 1.0847 estimate D2E/DX2 ! ! R8 R(4,5) 1.3962 estimate D2E/DX2 ! ! R9 R(4,27) 1.086 estimate D2E/DX2 ! ! R10 R(5,6) 1.3968 estimate D2E/DX2 ! ! R11 R(5,8) 1.4939 estimate D2E/DX2 ! ! R12 R(6,7) 1.0799 estimate D2E/DX2 ! ! R13 R(8,9) 1.5045 estimate D2E/DX2 ! ! R14 R(8,26) 1.2153 estimate D2E/DX2 ! ! R15 R(9,10) 1.3314 estimate D2E/DX2 ! ! R16 R(9,25) 1.0908 estimate D2E/DX2 ! ! R17 R(10,11) 1.4988 estimate D2E/DX2 ! ! R18 R(10,24) 1.0819 estimate D2E/DX2 ! ! R19 R(11,12) 1.4937 estimate D2E/DX2 ! ! R20 R(11,23) 1.2196 estimate D2E/DX2 ! ! R21 R(12,13) 1.4018 estimate D2E/DX2 ! ! R22 R(12,17) 1.4008 estimate D2E/DX2 ! ! R23 R(13,14) 1.3856 estimate D2E/DX2 ! ! R24 R(13,22) 1.0866 estimate D2E/DX2 ! ! R25 R(14,15) 1.3972 estimate D2E/DX2 ! ! R26 R(14,21) 1.0858 estimate D2E/DX2 ! ! R27 R(15,16) 1.3911 estimate D2E/DX2 ! ! R28 R(15,20) 1.0817 estimate D2E/DX2 ! ! R29 R(16,17) 1.3937 estimate D2E/DX2 ! ! R30 R(16,19) 1.0834 estimate D2E/DX2 ! ! R31 R(17,18) 1.0809 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0597 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.0937 estimate D2E/DX2 ! ! A3 A(6,1,30) 119.8466 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1264 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.0272 estimate D2E/DX2 ! ! A6 A(3,2,29) 119.8418 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8145 estimate D2E/DX2 ! ! A8 A(2,3,28) 120.241 estimate D2E/DX2 ! ! A9 A(4,3,28) 119.9434 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3886 estimate D2E/DX2 ! ! A11 A(3,4,27) 119.388 estimate D2E/DX2 ! ! A12 A(5,4,27) 120.1986 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5309 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.8891 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.5773 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0736 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.2941 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.6308 estimate D2E/DX2 ! ! A19 A(5,8,9) 118.2326 estimate D2E/DX2 ! ! A20 A(5,8,26) 121.9288 estimate D2E/DX2 ! ! A21 A(9,8,26) 119.7507 estimate D2E/DX2 ! ! A22 A(8,9,10) 125.186 estimate D2E/DX2 ! ! A23 A(8,9,25) 115.6259 estimate D2E/DX2 ! ! A24 A(10,9,25) 119.107 estimate D2E/DX2 ! ! A25 A(9,10,11) 123.9982 estimate D2E/DX2 ! ! A26 A(9,10,24) 119.2272 estimate D2E/DX2 ! ! A27 A(11,10,24) 116.7204 estimate D2E/DX2 ! ! A28 A(10,11,12) 117.947 estimate D2E/DX2 ! ! A29 A(10,11,23) 120.3431 estimate D2E/DX2 ! ! A30 A(12,11,23) 121.6553 estimate D2E/DX2 ! ! A31 A(11,12,13) 118.7655 estimate D2E/DX2 ! ! A32 A(11,12,17) 122.0714 estimate D2E/DX2 ! ! A33 A(13,12,17) 119.1385 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.4687 estimate D2E/DX2 ! ! A35 A(12,13,22) 118.3239 estimate D2E/DX2 ! ! A36 A(14,13,22) 121.2071 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.062 estimate D2E/DX2 ! ! A38 A(13,14,21) 120.0774 estimate D2E/DX2 ! ! A39 A(15,14,21) 119.8599 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0039 estimate D2E/DX2 ! ! A41 A(14,15,20) 119.9868 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.0081 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0047 estimate D2E/DX2 ! ! A44 A(15,16,19) 119.9928 estimate D2E/DX2 ! ! A45 A(17,16,19) 119.9966 estimate D2E/DX2 ! ! A46 A(12,17,16) 120.3153 estimate D2E/DX2 ! ! A47 A(12,17,18) 119.9545 estimate D2E/DX2 ! ! A48 A(16,17,18) 119.7245 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.502 estimate D2E/DX2 ! ! D2 D(6,1,2,29) -179.7228 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 179.3992 estimate D2E/DX2 ! ! D4 D(30,1,2,29) 0.1785 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0442 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.49 estimate D2E/DX2 ! ! D7 D(30,1,6,5) -179.9457 estimate D2E/DX2 ! ! D8 D(30,1,6,7) -0.4115 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9532 estimate D2E/DX2 ! ! D10 D(1,2,3,28) -179.436 estimate D2E/DX2 ! ! D11 D(29,2,3,4) -179.8245 estimate D2E/DX2 ! ! D12 D(29,2,3,28) -0.2137 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8623 estimate D2E/DX2 ! ! D14 D(2,3,4,27) -179.0503 estimate D2E/DX2 ! ! D15 D(28,3,4,5) 179.5258 estimate D2E/DX2 ! ! D16 D(28,3,4,27) 1.3377 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.3183 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.0752 estimate D2E/DX2 ! ! D19 D(27,4,5,6) 178.4916 estimate D2E/DX2 ! ! D20 D(27,4,5,8) -0.9019 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.1364 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.4101 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.55 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0035 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -13.2014 estimate D2E/DX2 ! ! D26 D(4,5,8,26) 170.2191 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 167.3995 estimate D2E/DX2 ! ! D28 D(6,5,8,26) -9.18 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 130.8047 estimate D2E/DX2 ! ! D30 D(5,8,9,25) -52.5139 estimate D2E/DX2 ! ! D31 D(26,8,9,10) -52.5389 estimate D2E/DX2 ! ! D32 D(26,8,9,25) 124.1425 estimate D2E/DX2 ! ! D33 D(8,9,10,11) -9.0606 estimate D2E/DX2 ! ! D34 D(8,9,10,24) 173.7095 estimate D2E/DX2 ! ! D35 D(25,9,10,11) 174.3642 estimate D2E/DX2 ! ! D36 D(25,9,10,24) -2.8657 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 137.076 estimate D2E/DX2 ! ! D38 D(9,10,11,23) -45.5656 estimate D2E/DX2 ! ! D39 D(24,10,11,12) -45.6304 estimate D2E/DX2 ! ! D40 D(24,10,11,23) 131.728 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 167.3639 estimate D2E/DX2 ! ! D42 D(10,11,12,17) -14.4581 estimate D2E/DX2 ! ! D43 D(23,11,12,13) -9.9579 estimate D2E/DX2 ! ! D44 D(23,11,12,17) 168.2201 estimate D2E/DX2 ! ! D45 D(11,12,13,14) 179.2108 estimate D2E/DX2 ! ! D46 D(11,12,13,22) -0.9828 estimate D2E/DX2 ! ! D47 D(17,12,13,14) 0.9784 estimate D2E/DX2 ! ! D48 D(17,12,13,22) -179.2152 estimate D2E/DX2 ! ! D49 D(11,12,17,16) -178.8471 estimate D2E/DX2 ! ! D50 D(11,12,17,18) 0.2789 estimate D2E/DX2 ! ! D51 D(13,12,17,16) -0.6757 estimate D2E/DX2 ! ! D52 D(13,12,17,18) 178.4503 estimate D2E/DX2 ! ! D53 D(12,13,14,15) -0.8713 estimate D2E/DX2 ! ! D54 D(12,13,14,21) 179.4234 estimate D2E/DX2 ! ! D55 D(22,13,14,15) 179.3279 estimate D2E/DX2 ! ! D56 D(22,13,14,21) -0.3773 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.4528 estimate D2E/DX2 ! ! D58 D(13,14,15,20) -179.9452 estimate D2E/DX2 ! ! D59 D(21,14,15,16) -179.8413 estimate D2E/DX2 ! ! D60 D(21,14,15,20) -0.2393 estimate D2E/DX2 ! ! D61 D(14,15,16,17) -0.1521 estimate D2E/DX2 ! ! D62 D(14,15,16,19) -179.2685 estimate D2E/DX2 ! ! D63 D(20,15,16,17) -179.754 estimate D2E/DX2 ! ! D64 D(20,15,16,19) 1.1296 estimate D2E/DX2 ! ! D65 D(15,16,17,12) 0.2694 estimate D2E/DX2 ! ! D66 D(15,16,17,18) -178.8586 estimate D2E/DX2 ! ! D67 D(19,16,17,12) 179.3858 estimate D2E/DX2 ! ! D68 D(19,16,17,18) 0.2578 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= 157 maximum allowed number of steps= 180. 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 1.392892 3 6 0 1.203586 0.000000 2.091328 4 6 0 2.405525 0.020047 1.395829 5 6 0 2.413687 0.022080 -0.000306 6 6 0 1.202416 0.010535 -0.695913 7 1 0 1.225768 0.002525 -1.775486 8 6 0 3.686730 0.022899 -0.782082 9 6 0 4.968601 0.324229 -0.054398 10 6 0 6.082971 -0.400289 -0.131226 11 6 0 6.169068 -1.736571 -0.804558 12 6 0 7.356546 -2.009920 -1.668504 13 6 0 7.596994 -3.325702 -2.088054 14 6 0 8.678830 -3.616534 -2.903426 15 6 0 9.529656 -2.593191 -3.328926 16 6 0 9.296530 -1.282228 -2.926336 17 6 0 8.212423 -0.988919 -2.101094 18 1 0 8.024730 0.033879 -1.806063 19 1 0 9.949411 -0.487159 -3.265972 20 1 0 10.373404 -2.821502 -3.966217 21 1 0 8.864485 -4.639382 -3.216990 22 1 0 6.917280 -4.105350 -1.755083 23 8 0 5.314141 -2.583137 -0.605197 24 1 0 6.981531 -0.040231 0.351963 25 1 0 4.972389 1.242716 0.533939 26 8 0 3.702477 -0.150570 -1.984815 27 1 0 3.340769 0.004232 1.947516 28 1 0 1.205778 -0.009225 3.175971 29 1 0 -0.941599 -0.012807 1.937172 30 1 0 -0.935773 -0.009812 -0.542340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392892 0.000000 3 C 2.412939 1.391557 0.000000 4 C 2.781239 2.405610 1.388804 0.000000 5 C 2.413788 2.787001 2.416561 1.396160 0.000000 6 C 1.389320 2.410192 2.787262 2.413079 1.396847 7 H 2.157513 3.397224 3.866878 3.383692 2.136071 8 C 3.768840 4.280539 3.797764 2.526815 1.493925 9 C 4.979466 5.185246 4.345642 2.960583 2.573287 10 C 6.097539 6.283765 5.376651 4.004021 3.695832 11 C 6.459132 6.775092 6.004819 4.700178 4.224045 12 C 7.806564 8.217706 7.485655 6.166321 5.598550 13 C 8.551875 8.993975 8.330858 7.091038 6.514062 14 C 9.840290 10.337300 9.690519 8.429868 7.805103 15 C 10.422127 10.946897 10.267776 8.938991 8.279877 16 C 9.830210 10.330794 9.608163 8.237900 7.591864 17 C 8.534427 8.979409 8.226674 6.853215 6.249861 18 H 8.225527 8.638909 7.856132 6.467439 5.894463 19 H 10.483066 10.996959 10.267787 8.882560 8.228671 20 H 11.458589 12.012012 11.346378 10.015640 9.336568 21 H 10.509614 11.016078 10.411123 9.203616 8.584234 22 H 8.233042 8.637848 8.018421 6.877724 6.355885 23 O 5.939609 6.237392 5.553423 4.386425 3.945337 24 H 6.990513 7.058819 6.034207 4.693945 4.581831 25 H 5.153066 5.196806 4.263060 2.970954 2.884844 26 O 4.203629 5.013972 4.783521 3.624907 2.372565 27 H 3.866985 3.386497 2.142020 1.085951 2.157268 28 H 3.397171 2.152523 1.084684 2.146894 3.398346 29 H 2.153929 1.087664 2.150755 3.390777 3.874659 30 H 1.081620 2.149626 3.393105 3.862857 3.393185 6 7 8 9 10 6 C 0.000000 7 H 1.079854 0.000000 8 C 2.485839 2.653978 0.000000 9 C 3.833288 4.132123 1.504499 0.000000 10 C 4.930260 5.143760 2.518863 1.331408 0.000000 11 C 5.266101 5.329481 3.042736 2.500151 1.498813 12 C 6.549922 6.453512 4.287848 3.708890 2.564396 13 C 7.345690 7.194951 5.311200 4.936212 3.831381 14 C 8.597995 8.361697 6.531971 6.116565 4.976728 15 C 9.113455 8.837730 6.889856 6.327487 5.187846 16 C 8.494746 8.253015 6.145815 5.436883 4.349416 17 C 7.218978 7.064158 4.821355 4.054097 2.959972 18 H 6.912087 6.799103 4.457230 3.534480 2.600771 19 H 9.130324 8.863593 6.756555 5.981724 4.978307 20 H 10.140135 9.821084 7.933533 7.376303 6.243177 21 H 9.310470 9.054018 7.380703 7.058139 5.935375 22 H 7.121940 7.019143 5.331569 5.129410 4.130431 23 O 4.862268 4.976949 3.077528 2.979187 2.362324 24 H 5.873567 6.136504 3.485076 2.085628 1.081907 25 H 4.152530 4.572602 2.207439 1.090768 2.091722 26 O 2.817362 2.490250 1.215280 2.356907 3.027359 27 H 3.400046 4.281819 2.751498 2.599980 3.464747 28 H 3.871936 4.951510 4.671439 4.970444 5.905717 29 H 3.395657 4.299016 5.368151 6.245832 7.333007 30 H 2.143794 2.488586 4.628832 5.933912 7.041609 11 12 13 14 15 11 C 0.000000 12 C 1.493728 0.000000 13 C 2.492322 1.401827 0.000000 14 C 3.773382 2.419645 1.385563 0.000000 15 C 4.289497 2.796358 2.410709 1.397207 0.000000 16 C 3.806493 2.423885 2.786921 2.414760 1.391061 17 C 2.532842 1.400750 2.416500 2.786688 2.411713 18 H 2.753359 2.154647 3.398420 3.867502 3.389013 19 H 4.680874 3.404946 3.870230 3.396882 2.148378 20 H 5.371183 3.878091 3.389715 2.152483 1.081747 21 H 4.638039 3.403786 2.146342 1.085821 2.154502 22 H 2.659781 2.142727 1.086615 2.158863 3.404132 23 O 1.219557 2.372892 2.821645 4.203677 5.018901 24 H 2.207987 2.846505 4.138453 5.125263 5.153590 25 H 3.478472 4.595062 5.885052 7.011812 7.099619 26 O 3.161087 4.112110 5.025871 6.133583 6.459802 27 H 4.313187 5.767050 6.744608 8.070718 8.537551 28 H 6.592616 8.081068 8.919452 10.286800 10.875546 29 H 7.813452 9.265450 10.004263 11.356536 12.001556 30 H 7.316367 8.604140 9.283990 10.536782 11.133917 16 17 18 19 20 16 C 0.000000 17 C 1.393679 0.000000 18 H 2.145839 1.080920 0.000000 19 H 1.083393 2.150775 2.471277 0.000000 20 H 2.147179 3.392180 4.282025 2.473716 0.000000 21 H 3.397297 3.872503 4.953309 4.291902 2.478481 22 H 3.873330 3.392530 4.285120 4.956603 4.299090 23 O 4.789517 3.630327 3.954509 5.740956 6.078603 24 H 4.201074 2.903893 2.398089 4.700799 6.155238 25 H 6.086628 4.735126 4.031585 6.496348 8.120360 26 O 5.784508 4.588677 4.329878 6.385831 7.453932 27 H 7.802596 6.411755 6.002476 8.431849 9.613271 28 H 10.213665 8.826114 8.445154 10.870978 11.956802 29 H 11.405456 10.052687 9.716431 12.079396 13.067826 30 H 10.583124 9.331552 9.049283 11.230907 12.146029 21 22 23 24 25 21 H 0.000000 22 H 2.492783 0.000000 23 O 4.863594 2.491872 0.000000 24 H 6.118425 4.579188 3.187901 0.000000 25 H 7.988551 6.133843 4.006442 2.390757 0.000000 26 O 6.950828 5.101766 3.227722 4.028014 3.146116 27 H 8.873935 6.587058 4.135822 3.975288 2.488820 28 H 10.998368 8.585732 6.148244 6.429254 4.768128 29 H 12.005410 9.599148 7.225270 8.080200 6.206501 30 H 11.163858 8.939498 6.759244 7.967710 6.134622 26 27 28 29 30 26 O 0.000000 27 H 3.951964 0.000000 28 H 5.734736 2.463223 0.000000 29 H 6.080165 4.282414 2.479085 0.000000 30 H 4.859415 4.948575 4.290929 2.479521 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.901304 -0.992143 0.734112 2 6 0 5.433685 -0.389368 -0.403157 3 6 0 4.642310 0.444856 -1.186884 4 6 0 3.325301 0.690878 -0.821183 5 6 0 2.785082 0.091906 0.318404 6 6 0 3.581015 -0.753563 1.094841 7 1 0 3.145580 -1.216721 1.967748 8 6 0 1.367110 0.316910 0.731373 9 6 0 0.603693 1.435157 0.075449 10 6 0 -0.611401 1.325179 -0.457557 11 6 0 -1.324136 0.021893 -0.657294 12 6 0 -2.776173 -0.041901 -0.312703 13 6 0 -3.521807 -1.151033 -0.735759 14 6 0 -4.867355 -1.254237 -0.421698 15 6 0 -5.487367 -0.258244 0.337096 16 6 0 -4.756024 0.842998 0.770054 17 6 0 -3.404003 0.951415 0.449697 18 1 0 -2.835595 1.799773 0.804082 19 1 0 -5.234021 1.609297 1.368422 20 1 0 -6.537733 -0.340492 0.582338 21 1 0 -5.441069 -2.111555 -0.760617 22 1 0 -3.018381 -1.919960 -1.315454 23 8 0 -0.736724 -0.934876 -1.133591 24 1 0 -1.114532 2.214344 -0.813604 25 1 0 1.086199 2.413116 0.099081 26 8 0 0.844278 -0.332913 1.615274 27 1 0 2.709300 1.330566 -1.446188 28 1 0 5.052326 0.907957 -2.077931 29 1 0 6.466034 -0.580073 -0.687587 30 1 0 5.514062 -1.648156 1.337499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4723725 0.1656300 0.1648508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1126.8208695372 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.45D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.59D-07 NBFU= 557 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574034442 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11781 -19.11761 -10.27066 -10.27035 -10.20310 Alpha occ. eigenvalues -- -10.20046 -10.19371 -10.19312 -10.19231 -10.19170 Alpha occ. eigenvalues -- -10.19154 -10.19109 -10.18851 -10.18751 -10.18721 Alpha occ. eigenvalues -- -10.18660 -10.18622 -10.18560 -1.05381 -1.04791 Alpha occ. eigenvalues -- -0.87523 -0.87448 -0.81712 -0.78025 -0.77040 Alpha occ. eigenvalues -- -0.76360 -0.76293 -0.68988 -0.64954 -0.62771 Alpha occ. eigenvalues -- -0.62211 -0.60904 -0.57683 -0.54959 -0.54191 Alpha occ. eigenvalues -- -0.50830 -0.50040 -0.48323 -0.47130 -0.46644 Alpha occ. eigenvalues -- -0.46300 -0.45164 -0.44590 -0.43846 -0.43796 Alpha occ. eigenvalues -- -0.43715 -0.41117 -0.40883 -0.40268 -0.37588 Alpha occ. eigenvalues -- -0.37458 -0.37223 -0.36965 -0.35922 -0.35771 Alpha occ. eigenvalues -- -0.29793 -0.27336 -0.27257 -0.27196 -0.26971 Alpha occ. eigenvalues -- -0.26837 -0.25668 Alpha virt. eigenvalues -- -0.08776 -0.06967 -0.02844 -0.02635 -0.02608 Alpha virt. eigenvalues -- -0.00616 0.00238 0.00869 0.02121 0.02467 Alpha virt. eigenvalues -- 0.02622 0.02966 0.03713 0.03735 0.04429 Alpha virt. eigenvalues -- 0.04926 0.05298 0.05627 0.05799 0.06547 Alpha virt. eigenvalues -- 0.06756 0.06918 0.07125 0.08489 0.08700 Alpha virt. eigenvalues -- 0.09585 0.09738 0.09891 0.10688 0.10857 Alpha virt. eigenvalues -- 0.12405 0.12505 0.12928 0.13226 0.13366 Alpha virt. eigenvalues -- 0.13415 0.13617 0.13719 0.14678 0.14916 Alpha virt. eigenvalues -- 0.15285 0.15427 0.15685 0.15792 0.15956 Alpha virt. eigenvalues -- 0.16665 0.17299 0.17783 0.18170 0.18472 Alpha virt. eigenvalues -- 0.18736 0.18885 0.19064 0.19568 0.19658 Alpha virt. eigenvalues -- 0.19940 0.20210 0.20602 0.21128 0.21176 Alpha virt. eigenvalues -- 0.21529 0.21603 0.21851 0.22318 0.22626 Alpha virt. eigenvalues -- 0.22769 0.22975 0.23288 0.23490 0.23610 Alpha virt. eigenvalues -- 0.24023 0.24416 0.25490 0.26079 0.26201 Alpha virt. eigenvalues -- 0.26441 0.26834 0.26975 0.27073 0.28116 Alpha virt. eigenvalues -- 0.28435 0.29377 0.29783 0.30400 0.30461 Alpha virt. eigenvalues -- 0.30623 0.30977 0.31598 0.31801 0.32325 Alpha virt. eigenvalues -- 0.32824 0.33616 0.34183 0.34399 0.35020 Alpha virt. eigenvalues -- 0.36246 0.36772 0.37361 0.37850 0.39281 Alpha virt. eigenvalues -- 0.40656 0.40943 0.42078 0.43289 0.45259 Alpha virt. eigenvalues -- 0.45677 0.46690 0.47259 0.47671 0.48202 Alpha virt. eigenvalues -- 0.48621 0.49983 0.50001 0.50487 0.50654 Alpha virt. eigenvalues -- 0.51434 0.51658 0.51814 0.51979 0.52567 Alpha virt. eigenvalues -- 0.53349 0.53513 0.53879 0.54811 0.54909 Alpha virt. eigenvalues -- 0.55803 0.56958 0.57472 0.58533 0.58932 Alpha virt. eigenvalues -- 0.59400 0.59697 0.60141 0.61643 0.61792 Alpha virt. eigenvalues -- 0.61952 0.62351 0.63042 0.63210 0.63330 Alpha virt. eigenvalues -- 0.63864 0.63984 0.64201 0.64463 0.65338 Alpha virt. eigenvalues -- 0.65656 0.66287 0.67186 0.67850 0.68637 Alpha virt. eigenvalues -- 0.69103 0.69514 0.70160 0.70356 0.70552 Alpha virt. eigenvalues -- 0.70857 0.71733 0.71786 0.73162 0.73511 Alpha virt. eigenvalues -- 0.75074 0.75328 0.75892 0.76404 0.77413 Alpha virt. eigenvalues -- 0.77632 0.78192 0.78410 0.78821 0.79532 Alpha virt. eigenvalues -- 0.80497 0.80599 0.80892 0.81046 0.81577 Alpha virt. eigenvalues -- 0.81750 0.82135 0.82485 0.83213 0.83565 Alpha virt. eigenvalues -- 0.84161 0.84354 0.85670 0.86375 0.87306 Alpha virt. eigenvalues -- 0.87635 0.88059 0.89691 0.89788 0.90236 Alpha virt. eigenvalues -- 0.92759 0.94322 0.95267 0.97756 0.97937 Alpha virt. eigenvalues -- 1.00327 1.00741 1.01914 1.03422 1.05416 Alpha virt. eigenvalues -- 1.05816 1.06608 1.07139 1.07814 1.08247 Alpha virt. eigenvalues -- 1.11394 1.12058 1.12676 1.13461 1.14693 Alpha virt. eigenvalues -- 1.15428 1.16182 1.17808 1.18346 1.19571 Alpha virt. eigenvalues -- 1.20406 1.21389 1.21743 1.22142 1.23311 Alpha virt. eigenvalues -- 1.24056 1.24467 1.25582 1.26001 1.27619 Alpha virt. eigenvalues -- 1.28809 1.29197 1.30068 1.30552 1.30907 Alpha virt. eigenvalues -- 1.32104 1.32567 1.32980 1.33311 1.33674 Alpha virt. eigenvalues -- 1.33878 1.34705 1.34827 1.36056 1.36271 Alpha virt. eigenvalues -- 1.37003 1.38318 1.41779 1.42234 1.42946 Alpha virt. eigenvalues -- 1.44884 1.47387 1.47940 1.49166 1.49833 Alpha virt. eigenvalues -- 1.50596 1.50808 1.51465 1.52793 1.54173 Alpha virt. eigenvalues -- 1.54994 1.56707 1.57503 1.59102 1.59353 Alpha virt. eigenvalues -- 1.61251 1.61840 1.62415 1.64109 1.64631 Alpha virt. eigenvalues -- 1.66555 1.67997 1.70359 1.71501 1.73938 Alpha virt. eigenvalues -- 1.74696 1.75112 1.77217 1.77491 1.78803 Alpha virt. eigenvalues -- 1.81282 1.82424 1.83050 1.85972 1.86323 Alpha virt. eigenvalues -- 1.89621 1.93063 1.94445 1.95714 1.98634 Alpha virt. eigenvalues -- 1.98786 1.99824 2.03281 2.04900 2.10744 Alpha virt. eigenvalues -- 2.11439 2.14660 2.17753 2.18360 2.19930 Alpha virt. eigenvalues -- 2.22420 2.22462 2.32433 2.32643 2.33530 Alpha virt. eigenvalues -- 2.33858 2.34132 2.40233 2.43004 2.49238 Alpha virt. eigenvalues -- 2.51141 2.55987 2.56915 2.60159 2.60935 Alpha virt. eigenvalues -- 2.62054 2.62670 2.63943 2.64602 2.64732 Alpha virt. eigenvalues -- 2.64902 2.66030 2.66192 2.71966 2.73174 Alpha virt. eigenvalues -- 2.74017 2.74225 2.75281 2.75727 2.76144 Alpha virt. eigenvalues -- 2.76513 2.77484 2.78249 2.81095 2.82440 Alpha virt. eigenvalues -- 2.82985 2.83050 2.83395 2.83783 2.85269 Alpha virt. eigenvalues -- 2.87341 2.89106 2.89608 2.90528 2.94160 Alpha virt. eigenvalues -- 2.96585 2.97444 2.97817 3.00141 3.04511 Alpha virt. eigenvalues -- 3.05530 3.05960 3.08891 3.09625 3.10791 Alpha virt. eigenvalues -- 3.11249 3.12079 3.12751 3.13353 3.13782 Alpha virt. eigenvalues -- 3.16374 3.16969 3.17804 3.18291 3.18958 Alpha virt. eigenvalues -- 3.22953 3.23204 3.25620 3.26843 3.27718 Alpha virt. eigenvalues -- 3.28543 3.29308 3.29583 3.29944 3.30323 Alpha virt. eigenvalues -- 3.30481 3.31175 3.32126 3.34648 3.35307 Alpha virt. eigenvalues -- 3.37456 3.38100 3.38766 3.40877 3.41007 Alpha virt. eigenvalues -- 3.42095 3.43327 3.44338 3.45137 3.46145 Alpha virt. eigenvalues -- 3.47064 3.47610 3.48321 3.49206 3.52357 Alpha virt. eigenvalues -- 3.52719 3.53884 3.54483 3.55804 3.56736 Alpha virt. eigenvalues -- 3.57010 3.57439 3.57609 3.59282 3.59402 Alpha virt. eigenvalues -- 3.59526 3.60693 3.61489 3.61675 3.62846 Alpha virt. eigenvalues -- 3.64676 3.65064 3.65538 3.66432 3.69203 Alpha virt. eigenvalues -- 3.69710 3.69911 3.70403 3.73292 3.74289 Alpha virt. eigenvalues -- 3.74711 3.75343 3.75391 3.76428 3.77571 Alpha virt. eigenvalues -- 3.79557 3.80150 3.81797 3.83946 3.86150 Alpha virt. eigenvalues -- 3.86681 3.88015 3.89602 3.90989 3.91358 Alpha virt. eigenvalues -- 3.92101 3.92380 3.93699 3.93779 3.94718 Alpha virt. eigenvalues -- 3.94855 3.97039 3.97112 4.05802 4.06462 Alpha virt. eigenvalues -- 4.08646 4.09144 4.10646 4.12899 4.16765 Alpha virt. eigenvalues -- 4.17679 4.33714 4.40720 4.52757 4.53244 Alpha virt. eigenvalues -- 4.56498 4.57324 4.64113 4.65218 4.80410 Alpha virt. eigenvalues -- 4.81857 4.82624 4.90568 5.02395 5.10540 Alpha virt. eigenvalues -- 5.14393 5.28552 5.29487 5.35695 5.39629 Alpha virt. eigenvalues -- 6.05858 6.06912 6.84698 6.85245 6.87275 Alpha virt. eigenvalues -- 6.88658 7.05498 7.08714 7.25062 7.26771 Alpha virt. eigenvalues -- 7.29427 7.30471 23.64570 23.67115 23.81194 Alpha virt. eigenvalues -- 23.94673 23.96491 23.99608 24.00204 24.03920 Alpha virt. eigenvalues -- 24.06533 24.10521 24.12586 24.12842 24.14340 Alpha virt. eigenvalues -- 24.18032 24.19281 24.29436 50.05289 50.06086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.168826 0.231006 0.421272 -0.340487 0.176595 -0.589968 2 C 0.231006 5.327825 0.186572 0.257074 -0.675732 0.382181 3 C 0.421272 0.186572 7.372030 -0.284306 0.197045 -1.413325 4 C -0.340487 0.257074 -0.284306 9.128326 0.430888 -2.365851 5 C 0.176595 -0.675732 0.197045 0.430888 9.226982 -1.976041 6 C -0.589968 0.382181 -1.413325 -2.365851 -1.976041 10.271869 7 H -0.073305 0.028992 -0.003744 0.002353 -0.127005 0.475895 8 C -0.253516 0.020705 -0.597326 -1.193806 -1.817553 1.857327 9 C 0.031202 -0.027022 0.077402 0.146714 -0.387970 -0.347366 10 C -0.004021 0.015371 0.195802 0.780020 0.314143 -0.475939 11 C -0.009813 -0.006152 0.001453 0.100720 -0.076855 -0.045653 12 C 0.001540 -0.002255 -0.017031 -0.069847 -0.057477 0.018664 13 C 0.000173 0.000352 0.012045 0.067549 0.009318 -0.034632 14 C 0.001030 -0.000050 -0.000490 -0.001170 0.000138 0.001883 15 C -0.000034 0.000009 0.000059 0.000521 -0.001290 -0.000113 16 C 0.000015 -0.000015 -0.002974 -0.024651 -0.010791 0.012319 17 C 0.001757 -0.000230 -0.022362 -0.104994 -0.042441 0.062430 18 H 0.000007 -0.000003 0.000052 0.000180 -0.000782 -0.000167 19 H 0.000000 -0.000000 -0.000000 -0.000001 0.000032 0.000002 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000001 -0.000006 0.000000 22 H 0.000011 0.000001 -0.000015 0.000147 0.000203 -0.000027 23 O -0.002853 -0.000930 -0.002423 -0.056289 0.010753 0.017663 24 H -0.000368 0.000020 -0.001575 -0.008512 0.000072 0.001200 25 H 0.000119 -0.000360 0.008983 -0.000084 0.059992 -0.010129 26 O 0.067385 -0.006005 0.004164 -0.054106 -0.094415 -0.036653 27 H 0.002953 0.019552 -0.061343 0.473721 -0.089060 -0.011975 28 H 0.021347 -0.075630 0.420393 -0.056954 0.036023 -0.007129 29 H -0.071167 0.430711 -0.063558 0.016116 -0.004772 0.026759 30 H 0.434124 -0.074985 0.023044 -0.008373 0.024463 -0.062995 7 8 9 10 11 12 1 C -0.073305 -0.253516 0.031202 -0.004021 -0.009813 0.001540 2 C 0.028992 0.020705 -0.027022 0.015371 -0.006152 -0.002255 3 C -0.003744 -0.597326 0.077402 0.195802 0.001453 -0.017031 4 C 0.002353 -1.193806 0.146714 0.780020 0.100720 -0.069847 5 C -0.127005 -1.817553 -0.387970 0.314143 -0.076855 -0.057477 6 C 0.475895 1.857327 -0.347366 -0.475939 -0.045653 0.018664 7 H 0.535165 0.031732 0.003973 -0.001592 0.000043 0.000195 8 C 0.031732 7.571178 0.575208 -1.267782 0.155188 0.001853 9 C 0.003973 0.575208 7.135748 -1.056650 -1.156257 0.527636 10 C -0.001592 -1.267782 -1.056650 7.645013 0.699707 -0.740030 11 C 0.000043 0.155188 -1.156257 0.699707 8.213684 -2.787012 12 C 0.000195 0.001853 0.527636 -0.740030 -2.787012 10.449211 13 C -0.000031 -0.090079 -0.466822 -0.166491 2.130685 -2.471483 14 C 0.000007 -0.005290 0.001618 0.022226 -0.360337 0.260796 15 C 0.000001 -0.005778 0.012414 -0.022916 0.041169 -0.699768 16 C -0.000002 0.027418 0.183020 -0.029690 -0.628301 0.263754 17 C 0.000142 0.161827 0.668522 -0.008075 -1.059569 0.578385 18 H 0.000000 -0.003255 0.004758 0.006184 -0.022961 -0.075906 19 H 0.000000 0.000112 -0.000239 0.001820 -0.001044 0.032011 20 H -0.000000 -0.000006 -0.000050 -0.000165 0.002195 -0.004589 21 H 0.000000 0.000012 0.000001 0.000366 0.001249 0.025286 22 H -0.000000 -0.000437 -0.001569 0.005450 0.038692 -0.132701 23 O 0.000019 0.063702 0.061564 -0.195956 0.517223 -0.116137 24 H 0.000001 0.006291 0.050047 0.327835 -0.123451 0.080937 25 H -0.000007 -0.118201 0.329415 0.063326 0.007006 -0.004849 26 O 0.010335 0.519630 -0.192771 0.055687 0.080013 -0.021946 27 H -0.000347 -0.012149 0.013287 0.000006 -0.004628 -0.001105 28 H 0.000094 -0.002453 0.001603 -0.000016 0.000108 0.000045 29 H -0.000335 0.002514 -0.000262 -0.000062 0.000002 0.000000 30 H -0.005304 0.001426 0.000460 0.000003 -0.000003 -0.000009 13 14 15 16 17 18 1 C 0.000173 0.001030 -0.000034 0.000015 0.001757 0.000007 2 C 0.000352 -0.000050 0.000009 -0.000015 -0.000230 -0.000003 3 C 0.012045 -0.000490 0.000059 -0.002974 -0.022362 0.000052 4 C 0.067549 -0.001170 0.000521 -0.024651 -0.104994 0.000180 5 C 0.009318 0.000138 -0.001290 -0.010791 -0.042441 -0.000782 6 C -0.034632 0.001883 -0.000113 0.012319 0.062430 -0.000167 7 H -0.000031 0.000007 0.000001 -0.000002 0.000142 0.000000 8 C -0.090079 -0.005290 -0.005778 0.027418 0.161827 -0.003255 9 C -0.466822 0.001618 0.012414 0.183020 0.668522 0.004758 10 C -0.166491 0.022226 -0.022916 -0.029690 -0.008075 0.006184 11 C 2.130685 -0.360337 0.041169 -0.628301 -1.059569 -0.022961 12 C -2.471483 0.260796 -0.699768 0.263754 0.578385 -0.075906 13 C 10.578371 -0.752922 0.383191 -1.551453 -2.340130 -0.014369 14 C -0.752922 6.258206 0.241038 0.497986 -0.319476 0.003745 15 C 0.383191 0.241038 5.318910 0.203852 0.236808 0.019330 16 C -1.551453 0.497986 0.203852 7.643600 -0.425047 -0.060090 17 C -2.340130 -0.319476 0.236808 -0.425047 9.157290 0.472635 18 H -0.014369 0.003745 0.019330 -0.060090 0.472635 0.570606 19 H -0.006245 0.020501 -0.073898 0.416065 -0.051825 -0.005091 20 H 0.027611 -0.073399 0.432260 -0.064475 0.017621 -0.000405 21 H -0.062881 0.433453 -0.075553 0.022532 -0.007670 0.000111 22 H 0.473894 -0.077112 0.029337 -0.004388 0.005406 -0.000367 23 O 0.008814 0.059066 -0.003062 -0.006102 -0.077942 0.000331 24 H -0.011882 0.000740 -0.000578 0.008625 -0.001004 -0.002483 25 H 0.001277 -0.000474 0.000065 -0.001576 -0.007027 0.000112 26 O 0.021844 -0.002178 -0.000698 -0.005749 -0.051665 0.000085 27 H -0.000325 0.000001 -0.000002 0.000064 0.000431 -0.000000 28 H 0.000001 0.000000 0.000000 -0.000000 -0.000002 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000011 -0.002853 -0.000368 2 C -0.000000 0.000000 -0.000000 0.000001 -0.000930 0.000020 3 C -0.000000 -0.000000 0.000000 -0.000015 -0.002423 -0.001575 4 C -0.000001 -0.000000 0.000001 0.000147 -0.056289 -0.008512 5 C 0.000032 0.000000 -0.000006 0.000203 0.010753 0.000072 6 C 0.000002 -0.000000 0.000000 -0.000027 0.017663 0.001200 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000019 0.000001 8 C 0.000112 -0.000006 0.000012 -0.000437 0.063702 0.006291 9 C -0.000239 -0.000050 0.000001 -0.001569 0.061564 0.050047 10 C 0.001820 -0.000165 0.000366 0.005450 -0.195956 0.327835 11 C -0.001044 0.002195 0.001249 0.038692 0.517223 -0.123451 12 C 0.032011 -0.004589 0.025286 -0.132701 -0.116137 0.080937 13 C -0.006245 0.027611 -0.062881 0.473894 0.008814 -0.011882 14 C 0.020501 -0.073399 0.433453 -0.077112 0.059066 0.000740 15 C -0.073898 0.432260 -0.075553 0.029337 -0.003062 -0.000578 16 C 0.416065 -0.064475 0.022532 -0.004388 -0.006102 0.008625 17 C -0.051825 0.017621 -0.007670 0.005406 -0.077942 -0.001004 18 H -0.005091 -0.000405 0.000111 -0.000367 0.000331 -0.002483 19 H 0.584473 -0.005570 -0.000390 0.000094 0.000031 0.000005 20 H -0.005570 0.584158 -0.005534 -0.000335 0.000002 0.000001 21 H -0.000390 -0.005534 0.583191 -0.005634 0.000178 -0.000002 22 H 0.000094 -0.000335 -0.005634 0.536726 0.009491 -0.000012 23 O 0.000031 0.000002 0.000178 0.009491 8.117978 0.006019 24 H 0.000005 0.000001 -0.000002 -0.000012 0.006019 0.572392 25 H 0.000000 -0.000000 0.000000 0.000000 -0.001249 -0.012212 26 O 0.000002 -0.000000 0.000000 0.000030 -0.008124 -0.001485 27 H -0.000000 0.000000 -0.000000 0.000000 0.000168 0.000173 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C 0.000119 0.067385 0.002953 0.021347 -0.071167 0.434124 2 C -0.000360 -0.006005 0.019552 -0.075630 0.430711 -0.074985 3 C 0.008983 0.004164 -0.061343 0.420393 -0.063558 0.023044 4 C -0.000084 -0.054106 0.473721 -0.056954 0.016116 -0.008373 5 C 0.059992 -0.094415 -0.089060 0.036023 -0.004772 0.024463 6 C -0.010129 -0.036653 -0.011975 -0.007129 0.026759 -0.062995 7 H -0.000007 0.010335 -0.000347 0.000094 -0.000335 -0.005304 8 C -0.118201 0.519630 -0.012149 -0.002453 0.002514 0.001426 9 C 0.329415 -0.192771 0.013287 0.001603 -0.000262 0.000460 10 C 0.063326 0.055687 0.000006 -0.000016 -0.000062 0.000003 11 C 0.007006 0.080013 -0.004628 0.000108 0.000002 -0.000003 12 C -0.004849 -0.021946 -0.001105 0.000045 0.000000 -0.000009 13 C 0.001277 0.021844 -0.000325 0.000001 0.000000 0.000000 14 C -0.000474 -0.002178 0.000001 0.000000 0.000000 -0.000000 15 C 0.000065 -0.000698 -0.000002 0.000000 -0.000000 0.000000 16 C -0.001576 -0.005749 0.000064 -0.000000 -0.000000 0.000000 17 C -0.007027 -0.051665 0.000431 -0.000002 -0.000000 0.000000 18 H 0.000112 0.000085 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000030 0.000000 -0.000000 -0.000000 0.000000 23 O -0.001249 -0.008124 0.000168 0.000004 -0.000000 0.000001 24 H -0.012212 -0.001485 0.000173 0.000000 -0.000000 0.000000 25 H 0.572074 0.005805 -0.002855 0.000012 0.000000 -0.000002 26 O 0.005805 8.106995 0.000197 0.000038 0.000001 0.000176 27 H -0.002855 0.000197 0.567922 -0.005177 -0.000406 0.000109 28 H 0.000012 0.000038 -0.005177 0.584607 -0.005620 -0.000384 29 H 0.000000 0.000001 -0.000406 -0.005620 0.585068 -0.005749 30 H -0.000002 0.000176 0.000109 -0.000384 -0.005749 0.583708 Mulliken charges: 1 1 C -0.213832 2 C -0.031004 3 C -0.449845 4 C -0.834899 5 C 0.875542 6 C 0.249770 7 H 0.122723 8 C 0.371509 9 C -0.187614 10 C -0.163573 11 C 0.292900 12 C 0.961832 13 C 0.254618 14 C -0.209539 15 C -0.035274 16 C -0.463947 17 C -0.843795 18 H 0.107741 19 H 0.089155 20 H 0.090681 21 H 0.091290 22 H 0.123117 23 O -0.401939 24 H 0.109208 25 H 0.110838 26 O -0.396590 27 H 0.110788 28 H 0.089089 29 H 0.090760 30 H 0.090290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123542 2 C 0.059756 3 C -0.360756 4 C -0.724111 5 C 0.875542 6 C 0.372494 8 C 0.371509 9 C -0.076776 10 C -0.054365 11 C 0.292900 12 C 0.961832 13 C 0.377736 14 C -0.118249 15 C 0.055407 16 C -0.374792 17 C -0.736054 23 O -0.401939 26 O -0.396590 Electronic spatial extent (au): = 6482.2088 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1118 Y= 2.8450 Z= -0.8002 Tot= 2.9575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5390 YY= -99.3543 ZZ= -108.1869 XY= -0.8464 XZ= -3.3873 YZ= -1.3451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.8211 YY= -4.9942 ZZ= -13.8269 XY= -0.8464 XZ= -3.3873 YZ= -1.3451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6381 YYY= 2.9066 ZZZ= -4.0344 XYY= -10.5250 XXY= -32.1078 XXZ= 3.7640 XZZ= 11.7577 YZZ= 3.0256 YYZ= 1.5576 XYZ= -24.2695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6905.9204 YYYY= -600.9982 ZZZZ= -557.9851 XXXY= -48.7178 XXXZ= -165.5965 YYYX= 10.6044 YYYZ= 5.4160 ZZZX= -2.9262 ZZZY= -8.5281 XXYY= -1386.4926 XXZZ= -1406.1617 YYZZ= -185.6804 XXYZ= 0.1000 YYXZ= 18.4064 ZZXY= -4.5015 N-N= 1.126820869537D+03 E-N=-4.040993875023D+03 KE= 7.643964007024D+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 0.002515149 0.000439217 -0.001360741 2 6 -0.002171228 -0.001133016 0.002188754 3 6 -0.000721576 0.001296477 0.000617888 4 6 0.002166203 -0.001094963 0.002304455 5 6 0.002336797 0.000951348 -0.001543316 6 6 -0.002926396 -0.000679788 0.003069494 7 1 -0.000019576 0.000046292 -0.001706563 8 6 0.000923684 -0.000424503 0.001047561 9 6 -0.000806614 0.002855754 0.002090355 10 6 -0.003645419 -0.000804250 -0.000984587 11 6 -0.000964301 -0.003315458 0.000098014 12 6 0.001441594 -0.000237078 -0.002565425 13 6 -0.002060203 -0.000627159 0.002291587 14 6 0.001474041 0.000374921 -0.001581240 15 6 -0.002226260 -0.000807018 0.002844313 16 6 -0.002552005 0.000233963 0.000278821 17 6 0.000910982 -0.004020206 0.000042341 18 1 0.000045640 0.001449758 0.000040983 19 1 -0.000092443 0.000129737 0.000351551 20 1 0.000855404 -0.000212897 -0.000896530 21 1 -0.000510929 0.001484502 0.000485273 22 1 0.001727068 0.001930747 -0.000943347 23 8 0.003013261 0.003379423 -0.000773993 24 1 0.002121088 0.000681558 0.000941444 25 1 0.000139696 -0.002219158 -0.001575882 26 8 -0.000540775 0.000032609 -0.000558821 27 1 -0.001293423 0.000171570 -0.001306301 28 1 -0.000163563 -0.000218887 -0.000987274 29 1 0.002160476 0.000206992 -0.001449005 30 1 -0.001136375 0.000129514 -0.000459807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020206 RMS 0.001591154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584697 RMS 0.000869605 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00706 0.00782 0.00789 0.00823 0.00846 Eigenvalues --- 0.00849 0.01699 0.01741 0.01893 0.01919 Eigenvalues --- 0.02086 0.02124 0.02144 0.02156 0.02161 Eigenvalues --- 0.02177 0.02181 0.02188 0.02189 0.02191 Eigenvalues --- 0.02193 0.02200 0.02206 0.02213 0.02221 Eigenvalues --- 0.02223 0.02996 0.15987 0.15991 0.15992 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22003 0.22004 Eigenvalues --- 0.23471 0.23479 0.24970 0.24981 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.31910 0.32502 Eigenvalues --- 0.33023 0.33044 0.34724 0.35084 0.35207 Eigenvalues --- 0.35285 0.35300 0.35434 0.35587 0.35765 Eigenvalues --- 0.35784 0.35799 0.35883 0.36012 0.41856 Eigenvalues --- 0.42317 0.42364 0.42642 0.45725 0.45955 Eigenvalues --- 0.46426 0.46583 0.46801 0.47079 0.47484 Eigenvalues --- 0.47668 0.59174 0.95580 0.97506 RFO step: Lambda=-3.39612772D-04 EMin= 7.06431616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02535291 RMS(Int)= 0.00010335 Iteration 2 RMS(Cart)= 0.00025891 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00048 0.00000 0.00085 0.00085 2.63304 R2 2.62543 -0.00189 0.00000 -0.00414 -0.00414 2.62130 R3 2.04396 0.00121 0.00000 0.00338 0.00338 2.04735 R4 2.62966 -0.00010 0.00000 -0.00022 -0.00022 2.62944 R5 2.05539 -0.00260 0.00000 -0.00740 -0.00740 2.04799 R6 2.62446 0.00074 0.00000 0.00170 0.00170 2.62616 R7 2.04976 -0.00099 0.00000 -0.00278 -0.00278 2.04698 R8 2.63836 0.00089 0.00000 0.00210 0.00210 2.64046 R9 2.05215 -0.00178 0.00000 -0.00504 -0.00504 2.04711 R10 2.63966 0.00133 0.00000 0.00289 0.00289 2.64255 R11 2.82311 -0.00097 0.00000 -0.00292 -0.00292 2.82019 R12 2.04063 0.00171 0.00000 0.00473 0.00473 2.04536 R13 2.84309 -0.00084 0.00000 -0.00262 -0.00262 2.84047 R14 2.29655 0.00054 0.00000 0.00055 0.00055 2.29710 R15 2.51600 -0.00017 0.00000 -0.00029 -0.00029 2.51571 R16 2.06125 -0.00272 0.00000 -0.00782 -0.00782 2.05343 R17 2.83235 0.00042 0.00000 0.00128 0.00128 2.83363 R18 2.04451 0.00241 0.00000 0.00673 0.00673 2.05124 R19 2.82274 -0.00093 0.00000 -0.00281 -0.00281 2.81992 R20 2.30463 -0.00458 0.00000 -0.00480 -0.00480 2.29983 R21 2.64907 -0.00209 0.00000 -0.00459 -0.00459 2.64448 R22 2.64703 -0.00273 0.00000 -0.00615 -0.00615 2.64089 R23 2.61833 -0.00043 0.00000 -0.00073 -0.00073 2.61760 R24 2.05340 -0.00275 0.00000 -0.00782 -0.00782 2.04559 R25 2.64034 -0.00231 0.00000 -0.00486 -0.00486 2.63548 R26 2.05190 -0.00163 0.00000 -0.00460 -0.00460 2.04730 R27 2.62872 -0.00071 0.00000 -0.00151 -0.00151 2.62722 R28 2.04421 0.00124 0.00000 0.00346 0.00346 2.04767 R29 2.63367 -0.00308 0.00000 -0.00675 -0.00675 2.62693 R30 2.04732 -0.00007 0.00000 -0.00020 -0.00020 2.04712 R31 2.04264 0.00138 0.00000 0.00383 0.00383 2.04647 A1 2.09544 0.00002 0.00000 -0.00064 -0.00065 2.09479 A2 2.09603 -0.00018 0.00000 -0.00077 -0.00077 2.09526 A3 2.09172 0.00017 0.00000 0.00141 0.00141 2.09313 A4 2.09660 0.00005 0.00000 -0.00011 -0.00014 2.09646 A5 2.09487 -0.00020 0.00000 -0.00099 -0.00101 2.09386 A6 2.09163 0.00015 0.00000 0.00124 0.00122 2.09286 A7 2.09116 0.00026 0.00000 0.00151 0.00148 2.09264 A8 2.09860 -0.00030 0.00000 -0.00176 -0.00178 2.09682 A9 2.09341 0.00004 0.00000 0.00033 0.00031 2.09371 A10 2.10118 -0.00050 0.00000 -0.00153 -0.00155 2.09963 A11 2.08371 0.00073 0.00000 0.00390 0.00389 2.08760 A12 2.09786 -0.00023 0.00000 -0.00210 -0.00212 2.09575 A13 2.08621 -0.00050 0.00000 -0.00174 -0.00176 2.08445 A14 2.12737 -0.00012 0.00000 -0.00064 -0.00065 2.12672 A15 2.06956 0.00062 0.00000 0.00231 0.00230 2.07187 A16 2.09568 0.00067 0.00000 0.00269 0.00268 2.09836 A17 2.11698 -0.00039 0.00000 -0.00168 -0.00168 2.11530 A18 2.07050 -0.00028 0.00000 -0.00097 -0.00097 2.06953 A19 2.06355 -0.00060 0.00000 -0.00254 -0.00255 2.06100 A20 2.12806 -0.00030 0.00000 -0.00136 -0.00137 2.12669 A21 2.09004 0.00090 0.00000 0.00347 0.00346 2.09351 A22 2.18491 -0.00065 0.00000 -0.00293 -0.00293 2.18198 A23 2.01805 0.00043 0.00000 0.00211 0.00211 2.02017 A24 2.07881 0.00022 0.00000 0.00083 0.00083 2.07964 A25 2.16418 0.00064 0.00000 0.00292 0.00292 2.16710 A26 2.08091 -0.00012 0.00000 -0.00024 -0.00024 2.08067 A27 2.03716 -0.00052 0.00000 -0.00270 -0.00270 2.03446 A28 2.05856 0.00115 0.00000 0.00471 0.00470 2.06326 A29 2.10038 -0.00081 0.00000 -0.00310 -0.00312 2.09727 A30 2.12329 -0.00034 0.00000 -0.00122 -0.00123 2.12205 A31 2.07285 -0.00039 0.00000 -0.00139 -0.00140 2.07145 A32 2.13055 -0.00037 0.00000 -0.00128 -0.00130 2.12925 A33 2.07936 0.00076 0.00000 0.00294 0.00292 2.08228 A34 2.10258 -0.00061 0.00000 -0.00229 -0.00231 2.10027 A35 2.06514 0.00039 0.00000 0.00169 0.00169 2.06683 A36 2.11546 0.00022 0.00000 0.00062 0.00062 2.11608 A37 2.09548 -0.00031 0.00000 -0.00069 -0.00069 2.09479 A38 2.09575 -0.00006 0.00000 -0.00099 -0.00099 2.09476 A39 2.09195 0.00037 0.00000 0.00168 0.00168 2.09363 A40 2.09446 0.00013 0.00000 0.00096 0.00094 2.09540 A41 2.09416 -0.00004 0.00000 -0.00031 -0.00033 2.09383 A42 2.09454 -0.00009 0.00000 -0.00058 -0.00059 2.09394 A43 2.09448 -0.00008 0.00000 -0.00064 -0.00066 2.09381 A44 2.09427 0.00037 0.00000 0.00242 0.00240 2.09667 A45 2.09434 -0.00028 0.00000 -0.00162 -0.00164 2.09270 A46 2.09990 0.00011 0.00000 -0.00013 -0.00015 2.09975 A47 2.09360 0.00040 0.00000 0.00283 0.00282 2.09642 A48 2.08959 -0.00051 0.00000 -0.00284 -0.00285 2.08673 D1 -0.00876 0.00022 0.00000 0.00987 0.00986 0.00109 D2 -3.13675 -0.00004 0.00000 -0.00170 -0.00170 -3.13845 D3 3.13111 0.00020 0.00000 0.00866 0.00866 3.13976 D4 0.00311 -0.00006 0.00000 -0.00290 -0.00290 0.00022 D5 -0.00077 -0.00015 0.00000 -0.00708 -0.00708 -0.00786 D6 3.13269 -0.00001 0.00000 -0.00073 -0.00073 3.13196 D7 -3.14064 -0.00013 0.00000 -0.00588 -0.00589 3.13665 D8 -0.00718 0.00001 0.00000 0.00047 0.00047 -0.00671 D9 0.01664 -0.00029 0.00000 -0.01301 -0.01302 0.00362 D10 -3.13175 -0.00001 0.00000 -0.00057 -0.00058 -3.13233 D11 -3.13853 -0.00003 0.00000 -0.00149 -0.00149 -3.14002 D12 -0.00373 0.00025 0.00000 0.01095 0.01095 0.00722 D13 -0.01505 0.00029 0.00000 0.01347 0.01347 -0.00158 D14 -3.12502 0.00009 0.00000 0.00382 0.00381 -3.12121 D15 3.13332 0.00002 0.00000 0.00107 0.00107 3.13439 D16 0.02335 -0.00019 0.00000 -0.00858 -0.00859 0.01475 D17 0.00556 -0.00022 0.00000 -0.01068 -0.01067 -0.00511 D18 -3.12545 -0.00008 0.00000 -0.00261 -0.00261 -3.12806 D19 3.11527 0.00000 0.00000 -0.00084 -0.00085 3.11442 D20 -0.01574 0.00014 0.00000 0.00723 0.00721 -0.00853 D21 0.00238 0.00015 0.00000 0.00745 0.00746 0.00984 D22 -3.13130 0.00001 0.00000 0.00127 0.00127 -3.13003 D23 3.13374 0.00001 0.00000 -0.00037 -0.00037 3.13337 D24 0.00006 -0.00013 0.00000 -0.00655 -0.00656 -0.00650 D25 -0.23041 -0.00011 0.00000 -0.00935 -0.00935 -0.23976 D26 2.97088 -0.00006 0.00000 -0.00127 -0.00128 2.96960 D27 2.92167 0.00004 0.00000 -0.00133 -0.00132 2.92036 D28 -0.16022 0.00008 0.00000 0.00675 0.00675 -0.15347 D29 2.28297 -0.00009 0.00000 -0.01353 -0.01352 2.26945 D30 -0.91654 -0.00008 0.00000 -0.01314 -0.01314 -0.92968 D31 -0.91698 -0.00017 0.00000 -0.02159 -0.02159 -0.93857 D32 2.16669 -0.00017 0.00000 -0.02121 -0.02121 2.14548 D33 -0.15814 0.00004 0.00000 0.00134 0.00134 -0.15680 D34 3.03180 0.00005 0.00000 0.00180 0.00180 3.03360 D35 3.04323 0.00003 0.00000 0.00091 0.00091 3.04414 D36 -0.05002 0.00004 0.00000 0.00137 0.00137 -0.04865 D37 2.39243 0.00010 0.00000 0.01231 0.01232 2.40474 D38 -0.79527 0.00018 0.00000 0.02168 0.02168 -0.77359 D39 -0.79640 0.00009 0.00000 0.01192 0.01193 -0.78448 D40 2.29909 0.00018 0.00000 0.02129 0.02128 2.32037 D41 2.92105 -0.00004 0.00000 0.00161 0.00162 2.92267 D42 -0.25234 0.00015 0.00000 0.01162 0.01162 -0.24072 D43 -0.17380 -0.00011 0.00000 -0.00783 -0.00783 -0.18162 D44 2.93600 0.00007 0.00000 0.00218 0.00217 2.93816 D45 3.12782 -0.00002 0.00000 0.00041 0.00042 3.12823 D46 -0.01715 0.00014 0.00000 0.00760 0.00760 -0.00955 D47 0.01708 -0.00018 0.00000 -0.00922 -0.00923 0.00785 D48 -3.12790 -0.00002 0.00000 -0.00204 -0.00204 -3.12994 D49 -3.12147 0.00007 0.00000 0.00221 0.00222 -3.11925 D50 0.00487 -0.00015 0.00000 -0.00802 -0.00804 -0.00317 D51 -0.01179 0.00024 0.00000 0.01218 0.01220 0.00040 D52 3.11455 0.00002 0.00000 0.00195 0.00194 3.11649 D53 -0.01521 0.00017 0.00000 0.00805 0.00805 -0.00716 D54 3.13153 0.00013 0.00000 0.00624 0.00624 3.13776 D55 3.12986 0.00001 0.00000 0.00066 0.00066 3.13052 D56 -0.00659 -0.00003 0.00000 -0.00116 -0.00116 -0.00774 D57 0.00790 -0.00022 0.00000 -0.00971 -0.00972 -0.00181 D58 -3.14064 0.00005 0.00000 0.00214 0.00214 -3.13850 D59 -3.13882 -0.00018 0.00000 -0.00791 -0.00792 3.13645 D60 -0.00418 0.00009 0.00000 0.00394 0.00394 -0.00024 D61 -0.00265 0.00028 0.00000 0.01269 0.01269 0.01004 D62 -3.12883 0.00002 0.00000 0.00067 0.00066 -3.12817 D63 -3.13730 0.00002 0.00000 0.00083 0.00084 -3.13646 D64 0.01971 -0.00025 0.00000 -0.01119 -0.01120 0.00852 D65 0.00470 -0.00030 0.00000 -0.01403 -0.01402 -0.00932 D66 -3.12167 -0.00009 0.00000 -0.00387 -0.00387 -3.12554 D67 3.13087 -0.00003 0.00000 -0.00197 -0.00197 3.12890 D68 0.00450 0.00018 0.00000 0.00819 0.00818 0.01267 Item Value Threshold Converged? Maximum Force 0.004585 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.071208 0.001800 NO RMS Displacement 0.025362 0.001200 NO Predicted change in Energy=-1.708097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000269 -0.009436 0.011684 2 6 0 0.010610 -0.028892 1.404848 3 6 0 1.219505 -0.023106 2.093790 4 6 0 2.417628 0.006490 1.390291 5 6 0 2.414442 0.028588 -0.006801 6 6 0 1.195212 0.014444 -0.691444 7 1 0 1.209085 0.020903 -1.773694 8 6 0 3.680287 0.043441 -0.797122 9 6 0 4.962252 0.349328 -0.074383 10 6 0 6.075318 -0.376759 -0.152630 11 6 0 6.161900 -1.715863 -0.821791 12 6 0 7.352369 -2.002780 -1.674575 13 6 0 7.582264 -3.320529 -2.085679 14 6 0 8.668057 -3.622872 -2.890881 15 6 0 9.534259 -2.610642 -3.303307 16 6 0 9.308013 -1.296876 -2.908767 17 6 0 8.224254 -0.993812 -2.092665 18 1 0 8.045571 0.033846 -1.801525 19 1 0 9.972961 -0.507861 -3.238634 20 1 0 10.381734 -2.847716 -3.935546 21 1 0 8.843199 -4.645364 -3.203228 22 1 0 6.891757 -4.088954 -1.762442 23 8 0 5.296422 -2.550564 -0.633753 24 1 0 6.978559 -0.015338 0.328796 25 1 0 4.968388 1.266536 0.508246 26 8 0 3.685879 -0.114215 -2.002415 27 1 0 3.356261 -0.008317 1.930894 28 1 0 1.228475 -0.046900 3.176704 29 1 0 -0.923874 -0.050488 1.953288 30 1 0 -0.942167 -0.015679 -0.523636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.413131 1.391439 0.000000 4 C 2.783350 2.407322 1.389706 0.000000 5 C 2.415081 2.788273 2.417235 1.397270 0.000000 6 C 1.387131 2.408236 2.785592 2.414122 1.398377 7 H 2.156625 3.397345 3.867748 3.386972 2.138891 8 C 3.768747 4.280238 3.797004 2.525955 1.492378 9 C 4.976217 5.181693 4.341409 2.955998 2.568809 10 C 6.088899 6.271159 5.361939 3.988256 3.686134 11 C 6.448170 6.755899 5.982750 4.677540 4.213165 12 C 7.802447 8.202470 7.465367 6.146726 5.593840 13 C 8.535636 8.963739 8.296123 7.058675 6.499593 14 C 9.829633 10.311226 9.658477 8.400510 7.794792 15 C 10.424138 10.933072 10.244956 8.917717 8.277939 16 C 9.840257 10.327477 9.595417 8.225453 7.596024 17 C 8.546348 8.979289 8.217979 6.844596 6.257000 18 H 8.247736 8.651322 7.859510 6.470099 5.910218 19 H 10.501348 11.001808 10.261224 8.875504 8.237945 20 H 11.463963 12.001075 11.325977 9.996901 9.337340 21 H 10.489728 10.980019 10.370360 9.166685 8.566906 22 H 8.203049 8.594535 7.973461 6.835950 6.331096 23 O 5.910064 6.201172 5.518041 4.350027 3.918023 24 H 6.986032 7.050560 6.023451 4.682878 4.576649 25 H 5.153856 5.202076 4.269806 2.978607 2.884515 26 O 4.201816 5.012417 4.782279 3.624015 2.370532 27 H 3.866479 3.386817 2.143007 1.083284 2.154773 28 H 3.395375 2.150115 1.083213 2.146673 3.398076 29 H 2.150479 1.083750 2.148154 3.389078 3.872022 30 H 1.083410 2.151048 3.394672 3.866759 3.396454 6 7 8 9 10 6 C 0.000000 7 H 1.082358 0.000000 8 C 2.487490 2.657261 0.000000 9 C 3.831906 4.133011 1.503114 0.000000 10 C 4.925322 5.144532 2.515574 1.331255 0.000000 11 C 5.261078 5.334121 3.042065 2.502556 1.499491 12 C 6.553345 6.468775 4.294314 3.715600 2.567317 13 C 7.338963 7.202771 5.310565 4.937370 3.830581 14 C 8.597151 8.376244 6.534794 6.119152 4.975697 15 C 9.124287 8.864156 6.898848 6.331715 5.184715 16 C 8.511970 8.283572 6.158474 5.443285 4.346633 17 C 7.237917 7.095349 4.837558 4.064252 2.960138 18 H 6.939747 6.836555 4.479355 3.548155 2.601797 19 H 9.154773 8.901189 6.772198 5.987859 4.973151 20 H 10.154229 9.850892 7.944677 7.382442 6.241899 21 H 9.301321 9.060756 7.377662 7.056795 5.931972 22 H 7.101799 7.013117 5.321849 5.125512 4.127767 23 O 4.837615 4.961676 3.060628 2.972194 2.358726 24 H 5.872724 6.140733 3.485649 2.088307 1.085468 25 H 4.152571 4.570690 2.204348 1.086630 2.088652 26 O 2.817556 2.490999 1.215574 2.358243 3.033159 27 H 3.398133 4.281961 2.747679 2.593888 3.445300 28 H 3.868777 4.950900 4.670207 4.966655 5.889411 29 H 3.389594 4.294765 5.363942 6.238413 7.316423 30 H 2.144167 2.488346 4.630914 5.932725 7.036556 11 12 13 14 15 11 C 0.000000 12 C 1.492239 0.000000 13 C 2.487931 1.399401 0.000000 14 C 3.768108 2.415602 1.385174 0.000000 15 C 4.281513 2.789786 2.407663 1.394637 0.000000 16 C 3.798559 2.417865 2.784036 2.412493 1.390263 17 C 2.527802 1.397497 2.413672 2.783175 2.407469 18 H 2.751287 2.155108 3.398122 3.865977 3.385980 19 H 4.671680 3.398318 3.867278 3.395144 2.149030 20 H 5.365032 3.873366 3.388598 2.151484 1.083580 21 H 4.630613 3.397441 2.143375 1.083385 2.151203 22 H 2.655010 2.138225 1.082478 2.155423 3.397424 23 O 1.217020 2.368607 2.815318 4.196713 5.008932 24 H 2.209654 2.846604 4.137444 5.122014 5.143868 25 H 3.476805 4.597444 5.882343 7.010558 7.099832 26 O 3.176449 4.137307 5.046703 6.158096 6.490610 27 H 4.285393 5.739875 6.705424 8.033038 8.505093 28 H 6.565979 8.053723 8.875808 10.244538 10.842018 29 H 7.789912 9.244947 9.967990 11.324003 11.981600 30 H 7.310765 8.606541 9.275125 10.534329 11.145219 16 17 18 19 20 16 C 0.000000 17 C 1.390109 0.000000 18 H 2.142561 1.082946 0.000000 19 H 1.083288 2.146479 2.464460 0.000000 20 H 2.147617 3.389379 4.279615 2.475420 0.000000 21 H 3.393395 3.866558 4.949342 4.289120 2.476877 22 H 3.866271 3.385926 4.281390 4.949464 4.294531 23 O 4.779152 3.622721 3.949772 5.729578 6.070465 24 H 4.189333 2.893552 2.383108 4.683544 6.147242 25 H 6.089286 4.740735 4.040250 6.498719 8.122726 26 O 5.816232 4.623710 4.366829 6.419548 7.486221 27 H 7.778564 6.391994 5.993526 8.411557 9.583036 28 H 10.191876 8.809303 8.441687 10.855187 11.925218 29 H 11.396692 10.047281 9.724026 12.079167 13.050657 30 H 10.601722 9.351036 9.078265 11.258485 12.161098 21 22 23 24 25 21 H 0.000000 22 H 2.488690 0.000000 23 O 4.854896 2.487102 0.000000 24 H 6.114672 4.579865 3.191154 0.000000 25 H 7.983718 6.126715 3.997752 2.390855 0.000000 26 O 6.969305 5.112122 3.225350 4.035600 3.139223 27 H 8.829943 6.541564 4.099348 3.960784 2.499626 28 H 10.946845 8.532651 6.110328 6.416778 4.778361 29 H 11.962368 9.549867 7.185767 8.067755 6.208176 30 H 11.152021 8.916085 6.734816 7.966464 6.135431 26 27 28 29 30 26 O 0.000000 27 H 3.948516 0.000000 28 H 5.732943 2.465969 0.000000 29 H 6.074658 4.280402 2.475756 0.000000 30 H 4.859558 4.949874 4.290126 2.477237 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.903057 -0.955305 0.758766 2 6 0 5.419220 -0.417320 -0.418328 3 6 0 4.619869 0.381309 -1.230321 4 6 0 3.305773 0.645816 -0.863619 5 6 0 2.782092 0.111751 0.316591 6 6 0 3.589806 -0.696429 1.122756 7 1 0 3.166739 -1.111724 2.028319 8 6 0 1.371120 0.359347 0.734974 9 6 0 0.605441 1.446293 0.033805 10 6 0 -0.609624 1.307508 -0.492118 11 6 0 -1.320612 -0.004986 -0.634699 12 6 0 -2.774632 -0.059353 -0.303566 13 6 0 -3.507262 -1.190890 -0.679331 14 6 0 -4.855406 -1.284253 -0.375196 15 6 0 -5.487877 -0.251426 0.316367 16 6 0 -4.765903 0.871930 0.703222 17 6 0 -3.415187 0.971051 0.389941 18 1 0 -2.855605 1.842139 0.707503 19 1 0 -5.253090 1.669268 1.251322 20 1 0 -6.541868 -0.326667 0.556340 21 1 0 -5.418495 -2.161038 -0.671681 22 1 0 -2.994276 -1.985186 -1.206302 23 8 0 -0.724014 -0.981936 -1.047950 24 1 0 -1.118339 2.180732 -0.888263 25 1 0 1.082243 2.422539 0.014599 26 8 0 0.861893 -0.241138 1.661109 27 1 0 2.681821 1.252487 -1.508706 28 1 0 5.018176 0.792676 -2.149821 29 1 0 6.444481 -0.622520 -0.703363 30 1 0 5.525927 -1.578379 1.389313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4704776 0.1659892 0.1651296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1127.6232100509 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.44D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.56D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999712 0.024009 -0.000250 -0.000501 Ang= 2.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574206458 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0041 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 0.000589776 -0.000082890 -0.000764169 2 6 0.000056176 0.000195717 0.000672783 3 6 -0.000276624 -0.000173326 -0.000236902 4 6 -0.000007273 0.000179340 0.000235300 5 6 0.000527725 -0.000466667 -0.000283893 6 6 -0.000806702 0.000117742 0.000398508 7 1 0.000092483 0.000014227 -0.000040521 8 6 -0.000349165 0.000544374 0.000184056 9 6 0.000134402 -0.000118335 0.000194122 10 6 -0.000044624 -0.000081758 0.000261777 11 6 -0.000796558 -0.000192295 -0.000471412 12 6 0.000535735 -0.000219695 0.000279884 13 6 -0.000805780 0.000184671 0.000399843 14 6 0.000819612 0.000141769 -0.000417807 15 6 -0.000314709 -0.000469694 -0.000120585 16 6 0.000177296 0.000412799 0.000171519 17 6 -0.000137761 -0.000103296 -0.000190693 18 1 0.000054836 0.000053722 -0.000064084 19 1 0.000063767 -0.000012564 0.000030826 20 1 0.000049339 0.000015567 -0.000052764 21 1 -0.000021009 -0.000050152 0.000068888 22 1 0.000034113 -0.000027421 -0.000034434 23 8 0.000263394 0.000228485 0.000144162 24 1 0.000089058 0.000124202 -0.000005820 25 1 0.000010650 -0.000028129 -0.000162084 26 8 0.000107601 -0.000131195 -0.000184898 27 1 0.000017108 0.000035060 -0.000109001 28 1 -0.000034580 -0.000060893 0.000040136 29 1 0.000012553 0.000013298 -0.000004895 30 1 -0.000040839 -0.000042663 0.000062159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819612 RMS 0.000291667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693391 RMS 0.000129186 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.72D-04 DEPred=-1.71D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 5.0454D-01 2.3044D-01 Trust test= 1.01D+00 RLast= 7.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00652 0.00758 0.00800 0.00846 0.00848 Eigenvalues --- 0.00862 0.01709 0.01749 0.01893 0.01920 Eigenvalues --- 0.02087 0.02125 0.02145 0.02157 0.02171 Eigenvalues --- 0.02178 0.02179 0.02185 0.02190 0.02191 Eigenvalues --- 0.02198 0.02201 0.02212 0.02217 0.02222 Eigenvalues --- 0.02347 0.02996 0.15804 0.15987 0.15993 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.21848 Eigenvalues --- 0.22000 0.22000 0.22001 0.22004 0.22097 Eigenvalues --- 0.23353 0.23525 0.24704 0.24977 0.24989 Eigenvalues --- 0.24996 0.25000 0.25137 0.31940 0.32404 Eigenvalues --- 0.32854 0.33133 0.34554 0.35088 0.35194 Eigenvalues --- 0.35262 0.35329 0.35479 0.35591 0.35623 Eigenvalues --- 0.35780 0.35811 0.35883 0.35997 0.41817 Eigenvalues --- 0.42204 0.42342 0.42588 0.44930 0.45749 Eigenvalues --- 0.46408 0.46563 0.46781 0.47074 0.47463 Eigenvalues --- 0.49270 0.59172 0.94853 0.97491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.73363365D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27154 -0.27154 Iteration 1 RMS(Cart)= 0.04406782 RMS(Int)= 0.00031372 Iteration 2 RMS(Cart)= 0.00106311 RMS(Int)= 0.00002835 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00044 0.00023 0.00086 0.00109 2.63413 R2 2.62130 -0.00049 -0.00112 -0.00065 -0.00177 2.61953 R3 2.04735 0.00000 0.00092 -0.00034 0.00058 2.04793 R4 2.62944 -0.00028 -0.00006 -0.00058 -0.00064 2.62880 R5 2.04799 -0.00001 -0.00201 0.00073 -0.00128 2.04671 R6 2.62616 0.00012 0.00046 0.00009 0.00055 2.62672 R7 2.04698 0.00004 -0.00075 0.00041 -0.00035 2.04663 R8 2.64046 0.00015 0.00057 0.00013 0.00070 2.64116 R9 2.04711 -0.00004 -0.00137 0.00041 -0.00096 2.04615 R10 2.64255 0.00020 0.00079 0.00015 0.00093 2.64348 R11 2.82019 -0.00012 -0.00079 -0.00008 -0.00087 2.81932 R12 2.04536 0.00004 0.00128 -0.00037 0.00091 2.04627 R13 2.84047 0.00008 -0.00071 0.00053 -0.00018 2.84029 R14 2.29710 0.00020 0.00015 0.00015 0.00030 2.29740 R15 2.51571 -0.00003 -0.00008 -0.00002 -0.00010 2.51561 R16 2.05343 -0.00011 -0.00212 0.00048 -0.00164 2.05179 R17 2.83363 0.00014 0.00035 0.00031 0.00066 2.83429 R18 2.05124 0.00011 0.00183 -0.00037 0.00145 2.05269 R19 2.81992 0.00034 -0.00076 0.00133 0.00057 2.82049 R20 2.29983 -0.00032 -0.00130 0.00015 -0.00115 2.29869 R21 2.64448 -0.00010 -0.00125 0.00025 -0.00100 2.64349 R22 2.64089 0.00017 -0.00167 0.00102 -0.00065 2.64023 R23 2.61760 0.00069 -0.00020 0.00156 0.00136 2.61896 R24 2.04559 -0.00001 -0.00212 0.00077 -0.00135 2.04424 R25 2.63548 -0.00025 -0.00132 -0.00003 -0.00135 2.63413 R26 2.04730 0.00002 -0.00125 0.00055 -0.00070 2.04660 R27 2.62722 0.00030 -0.00041 0.00080 0.00039 2.62761 R28 2.04767 0.00007 0.00094 -0.00017 0.00077 2.04844 R29 2.62693 0.00009 -0.00183 0.00088 -0.00095 2.62597 R30 2.04712 0.00002 -0.00005 0.00008 0.00003 2.04714 R31 2.04647 0.00002 0.00104 -0.00033 0.00071 2.04719 A1 2.09479 0.00008 -0.00018 0.00034 0.00017 2.09495 A2 2.09526 -0.00012 -0.00021 -0.00055 -0.00076 2.09451 A3 2.09313 0.00004 0.00038 0.00020 0.00059 2.09372 A4 2.09646 -0.00010 -0.00004 -0.00046 -0.00051 2.09596 A5 2.09386 0.00005 -0.00027 0.00036 0.00008 2.09394 A6 2.09286 0.00005 0.00033 0.00010 0.00043 2.09328 A7 2.09264 0.00005 0.00040 0.00010 0.00050 2.09314 A8 2.09682 -0.00006 -0.00048 -0.00017 -0.00066 2.09616 A9 2.09371 0.00001 0.00008 0.00008 0.00016 2.09387 A10 2.09963 0.00003 -0.00042 0.00035 -0.00007 2.09956 A11 2.08760 0.00009 0.00106 0.00016 0.00121 2.08881 A12 2.09575 -0.00012 -0.00057 -0.00057 -0.00115 2.09460 A13 2.08445 -0.00016 -0.00048 -0.00046 -0.00094 2.08351 A14 2.12672 -0.00004 -0.00018 -0.00009 -0.00026 2.12646 A15 2.07187 0.00020 0.00063 0.00058 0.00121 2.07308 A16 2.09836 0.00010 0.00073 0.00013 0.00085 2.09921 A17 2.11530 0.00004 -0.00046 0.00057 0.00011 2.11541 A18 2.06953 -0.00014 -0.00026 -0.00070 -0.00096 2.06856 A19 2.06100 -0.00005 -0.00069 0.00062 -0.00019 2.06081 A20 2.12669 0.00014 -0.00037 0.00129 0.00080 2.12749 A21 2.09351 -0.00008 0.00094 -0.00013 0.00070 2.09420 A22 2.18198 0.00001 -0.00080 0.00036 -0.00043 2.18154 A23 2.02017 -0.00004 0.00057 -0.00043 0.00015 2.02032 A24 2.07964 0.00003 0.00023 0.00010 0.00033 2.07997 A25 2.16710 -0.00006 0.00079 -0.00061 0.00018 2.16727 A26 2.08067 -0.00003 -0.00006 -0.00024 -0.00031 2.08036 A27 2.03446 0.00009 -0.00073 0.00080 0.00006 2.03452 A28 2.06326 0.00010 0.00128 -0.00045 0.00067 2.06393 A29 2.09727 -0.00017 -0.00085 -0.00072 -0.00173 2.09554 A30 2.12205 0.00006 -0.00033 0.00002 -0.00047 2.12158 A31 2.07145 -0.00016 -0.00038 -0.00052 -0.00091 2.07054 A32 2.12925 0.00019 -0.00035 0.00088 0.00052 2.12977 A33 2.08228 -0.00002 0.00079 -0.00042 0.00037 2.08266 A34 2.10027 -0.00009 -0.00063 -0.00011 -0.00074 2.09953 A35 2.06683 0.00010 0.00046 0.00036 0.00081 2.06764 A36 2.11608 -0.00001 0.00017 -0.00024 -0.00007 2.11601 A37 2.09479 0.00005 -0.00019 0.00036 0.00017 2.09496 A38 2.09476 -0.00009 -0.00027 -0.00048 -0.00074 2.09402 A39 2.09363 0.00004 0.00046 0.00011 0.00057 2.09420 A40 2.09540 0.00001 0.00025 -0.00004 0.00021 2.09561 A41 2.09383 0.00002 -0.00009 0.00020 0.00011 2.09394 A42 2.09394 -0.00003 -0.00016 -0.00015 -0.00031 2.09363 A43 2.09381 -0.00008 -0.00018 -0.00033 -0.00051 2.09330 A44 2.09667 0.00001 0.00065 -0.00023 0.00042 2.09709 A45 2.09270 0.00007 -0.00045 0.00055 0.00010 2.09279 A46 2.09975 0.00012 -0.00004 0.00055 0.00051 2.10026 A47 2.09642 0.00003 0.00077 0.00007 0.00083 2.09725 A48 2.08673 -0.00016 -0.00078 -0.00055 -0.00133 2.08540 D1 0.00109 -0.00005 0.00268 -0.00326 -0.00059 0.00051 D2 -3.13845 -0.00000 -0.00046 0.00009 -0.00038 -3.13883 D3 3.13976 -0.00005 0.00235 -0.00291 -0.00056 3.13921 D4 0.00022 0.00000 -0.00079 0.00044 -0.00035 -0.00013 D5 -0.00786 0.00003 -0.00192 0.00215 0.00022 -0.00763 D6 3.13196 0.00001 -0.00020 0.00062 0.00043 3.13239 D7 3.13665 0.00002 -0.00160 0.00180 0.00020 3.13685 D8 -0.00671 0.00001 0.00013 0.00027 0.00040 -0.00631 D9 0.00362 0.00007 -0.00353 0.00467 0.00113 0.00476 D10 -3.13233 0.00005 -0.00016 0.00213 0.00197 -3.13036 D11 -3.14002 0.00003 -0.00040 0.00133 0.00092 -3.13909 D12 0.00722 -0.00000 0.00297 -0.00122 0.00175 0.00897 D13 -0.00158 -0.00008 0.00366 -0.00499 -0.00133 -0.00290 D14 -3.12121 -0.00004 0.00103 -0.00217 -0.00113 -3.12234 D15 3.13439 -0.00005 0.00029 -0.00245 -0.00216 3.13223 D16 0.01475 -0.00001 -0.00233 0.00037 -0.00197 0.01279 D17 -0.00511 0.00006 -0.00290 0.00386 0.00097 -0.00414 D18 -3.12806 0.00003 -0.00071 0.00146 0.00075 -3.12731 D19 3.11442 0.00002 -0.00023 0.00104 0.00081 3.11522 D20 -0.00853 -0.00001 0.00196 -0.00137 0.00059 -0.00794 D21 0.00984 -0.00003 0.00202 -0.00244 -0.00041 0.00942 D22 -3.13003 -0.00002 0.00034 -0.00096 -0.00061 -3.13064 D23 3.13337 -0.00001 -0.00010 -0.00012 -0.00022 3.13315 D24 -0.00650 0.00001 -0.00178 0.00137 -0.00042 -0.00691 D25 -0.23976 0.00011 -0.00254 0.01513 0.01259 -0.22716 D26 2.96960 -0.00011 -0.00035 -0.01527 -0.01562 2.95398 D27 2.92036 0.00009 -0.00036 0.01275 0.01240 2.93275 D28 -0.15347 -0.00014 0.00183 -0.01765 -0.01582 -0.16929 D29 2.26945 -0.00025 -0.00367 -0.03163 -0.03530 2.23415 D30 -0.92968 -0.00023 -0.00357 -0.03080 -0.03437 -0.96404 D31 -0.93857 -0.00002 -0.00586 -0.00178 -0.00764 -0.94621 D32 2.14548 -0.00000 -0.00576 -0.00094 -0.00670 2.13878 D33 -0.15680 -0.00001 0.00036 -0.00048 -0.00012 -0.15692 D34 3.03360 0.00002 0.00049 0.00107 0.00155 3.03515 D35 3.04414 -0.00002 0.00025 -0.00133 -0.00108 3.04306 D36 -0.04865 0.00001 0.00037 0.00022 0.00059 -0.04805 D37 2.40474 0.00026 0.00334 0.03052 0.03386 2.43860 D38 -0.77359 -0.00001 0.00589 -0.00429 0.00161 -0.77199 D39 -0.78448 0.00023 0.00324 0.02899 0.03222 -0.75226 D40 2.32037 -0.00004 0.00578 -0.00582 -0.00003 2.32034 D41 2.92267 -0.00013 0.00044 -0.01668 -0.01624 2.90643 D42 -0.24072 -0.00016 0.00315 -0.01985 -0.01670 -0.25743 D43 -0.18162 0.00016 -0.00213 0.01866 0.01654 -0.16508 D44 2.93816 0.00012 0.00059 0.01549 0.01608 2.95424 D45 3.12823 0.00001 0.00011 -0.00004 0.00007 3.12831 D46 -0.00955 -0.00002 0.00206 -0.00202 0.00005 -0.00951 D47 0.00785 0.00004 -0.00251 0.00303 0.00052 0.00837 D48 -3.12994 0.00001 -0.00056 0.00105 0.00049 -3.12945 D49 -3.11925 -0.00002 0.00060 -0.00123 -0.00062 -3.11988 D50 -0.00317 0.00002 -0.00218 0.00189 -0.00030 -0.00347 D51 0.00040 -0.00006 0.00331 -0.00442 -0.00110 -0.00070 D52 3.11649 -0.00002 0.00053 -0.00130 -0.00077 3.11571 D53 -0.00716 -0.00003 0.00219 -0.00251 -0.00033 -0.00749 D54 3.13776 -0.00003 0.00169 -0.00223 -0.00054 3.13723 D55 3.13052 -0.00001 0.00018 -0.00048 -0.00030 3.13022 D56 -0.00774 -0.00001 -0.00031 -0.00020 -0.00051 -0.00825 D57 -0.00181 0.00005 -0.00264 0.00336 0.00072 -0.00109 D58 -3.13850 0.00000 0.00058 -0.00005 0.00052 -3.13798 D59 3.13645 0.00005 -0.00215 0.00308 0.00093 3.13738 D60 -0.00024 0.00000 0.00107 -0.00034 0.00073 0.00049 D61 0.01004 -0.00008 0.00345 -0.00475 -0.00130 0.00874 D62 -3.12817 -0.00005 0.00018 -0.00222 -0.00204 -3.13021 D63 -3.13646 -0.00003 0.00023 -0.00133 -0.00110 -3.13757 D64 0.00852 0.00000 -0.00304 0.00120 -0.00184 0.00667 D65 -0.00932 0.00008 -0.00381 0.00530 0.00150 -0.00782 D66 -3.12554 0.00004 -0.00105 0.00219 0.00114 -3.12440 D67 3.12890 0.00005 -0.00054 0.00277 0.00223 3.13113 D68 0.01267 0.00001 0.00222 -0.00034 0.00188 0.01455 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.147669 0.001800 NO RMS Displacement 0.044202 0.001200 NO Predicted change in Energy=-2.885315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000851 -0.027467 0.030307 2 6 0 0.027012 -0.079689 1.422970 3 6 0 1.243894 -0.071747 2.096985 4 6 0 2.433134 -0.005921 1.380417 5 6 0 2.412785 0.048918 -0.015998 6 6 0 1.184694 0.031885 -0.685580 7 1 0 1.185444 0.064545 -1.767928 8 6 0 3.668470 0.102171 -0.819887 9 6 0 4.956125 0.394774 -0.101979 10 6 0 6.062614 -0.340245 -0.188725 11 6 0 6.134920 -1.677596 -0.863845 12 6 0 7.339502 -1.988605 -1.688424 13 6 0 7.557506 -3.312566 -2.083956 14 6 0 8.656487 -3.637432 -2.863315 15 6 0 9.546068 -2.642047 -3.264400 16 6 0 9.331735 -1.321769 -2.884479 17 6 0 8.235092 -0.996495 -2.095447 18 1 0 8.066213 0.036739 -1.817060 19 1 0 10.016384 -0.545512 -3.204204 20 1 0 10.403493 -2.896689 -3.876779 21 1 0 8.822538 -4.664752 -3.163243 22 1 0 6.849154 -4.067662 -1.770459 23 8 0 5.262101 -2.503551 -0.675050 24 1 0 6.971306 0.011381 0.291429 25 1 0 4.972201 1.308299 0.484617 26 8 0 3.665096 -0.042878 -2.026933 27 1 0 3.378481 -0.018060 1.908217 28 1 0 1.266075 -0.122821 3.178581 29 1 0 -0.899779 -0.128631 1.981276 30 1 0 -0.949542 -0.035965 -0.493485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393920 0.000000 3 C 2.412987 1.391101 0.000000 4 C 2.783441 2.407629 1.389999 0.000000 5 C 2.415288 2.789101 2.417760 1.397640 0.000000 6 C 1.386193 2.408040 2.785123 2.414203 1.398870 7 H 2.156249 3.397734 3.867757 3.387296 2.139128 8 C 3.768759 4.280619 3.796967 2.525683 1.491917 9 C 4.976685 5.181384 4.339786 2.953563 2.568187 10 C 6.075476 6.252515 5.340096 3.968262 3.674580 11 C 6.416395 6.714863 5.938637 4.640520 4.189748 12 C 7.789793 8.172959 7.426985 6.117292 5.587580 13 C 8.508275 8.913942 8.236800 7.013912 6.484148 14 C 9.816027 10.271204 9.605479 8.362252 7.789750 15 C 10.432391 10.915565 10.211611 8.894791 8.287167 16 C 9.862472 10.328348 9.580747 8.216538 7.614384 17 C 8.560875 8.977325 8.204175 6.835610 6.270267 18 H 8.276134 8.668339 7.866101 6.477441 5.933398 19 H 10.539232 11.018861 10.260782 8.877814 8.266361 20 H 11.478159 11.987252 11.294442 9.976034 9.350596 21 H 10.466869 10.927828 10.305413 9.119979 8.556212 22 H 8.154047 8.523118 7.895784 6.776945 6.301248 23 O 5.858940 6.138645 5.453791 4.297226 3.881759 24 H 6.977153 7.036469 6.005847 4.667033 4.569030 25 H 5.169324 5.221294 4.290050 2.996079 2.896077 26 O 4.203765 5.013865 4.782233 3.623414 2.370773 27 H 3.866072 3.386976 2.143590 1.082774 2.153986 28 H 3.394970 2.149257 1.083029 2.146879 3.398496 29 H 2.150485 1.083071 2.147547 3.388865 3.872171 30 H 1.083719 2.151365 3.394551 3.867158 3.397123 6 7 8 9 10 6 C 0.000000 7 H 1.082841 0.000000 8 C 2.488397 2.658122 0.000000 9 C 3.833532 4.135513 1.503019 0.000000 10 C 4.917260 5.142424 2.515159 1.331201 0.000000 11 C 5.240119 5.324447 3.041855 2.502942 1.499841 12 C 6.555131 6.488002 4.313025 3.725291 2.568391 13 C 7.331681 7.218582 5.327561 4.943662 3.829007 14 C 8.604308 8.409577 6.560529 6.129955 4.975244 15 C 9.149470 8.914320 6.931994 6.347501 5.185800 16 C 8.546451 8.338502 6.193765 5.462124 4.349441 17 C 7.263153 7.136568 4.867048 4.081809 2.964103 18 H 6.973921 6.881000 4.509853 3.569641 2.609214 19 H 9.201935 8.967751 6.811789 6.009506 4.976700 20 H 10.185606 9.909015 7.981121 7.399775 6.243427 21 H 9.302358 9.090563 7.401303 7.065358 5.930118 22 H 7.075970 7.010901 5.329900 5.126472 4.124823 23 O 4.801437 4.940509 3.057847 2.970239 2.357377 24 H 5.868547 6.141659 3.485971 2.088711 1.086236 25 H 4.164589 4.578254 2.203677 1.085762 2.088082 26 O 2.820853 2.495455 1.215734 2.358758 3.035709 27 H 3.397495 4.281387 2.746107 2.588490 3.421336 28 H 3.868112 4.950713 4.670104 4.964519 5.864539 29 H 3.388645 4.294415 5.363645 6.237429 7.295794 30 H 2.143938 2.488468 4.631593 5.934283 7.025369 11 12 13 14 15 11 C 0.000000 12 C 1.492540 0.000000 13 C 2.487076 1.398872 0.000000 14 C 3.767909 2.415253 1.385893 0.000000 15 C 4.281210 2.789197 2.407785 1.393921 0.000000 16 C 3.798579 2.417480 2.784242 2.412198 1.390471 17 C 2.528134 1.397151 2.413181 2.782399 2.406856 18 H 2.752718 2.155615 3.398215 3.865567 3.385360 19 H 4.671687 3.397912 3.867510 3.394922 2.149484 20 H 5.365135 3.873184 3.389220 2.151241 1.083987 21 H 4.629645 3.396505 2.143262 1.083013 2.150597 22 H 2.654146 2.137673 1.081763 2.155432 3.396702 23 O 1.216412 2.368056 2.812189 4.194764 5.007623 24 H 2.210621 2.838192 4.127313 5.109411 5.129717 25 H 3.476469 4.603890 5.885046 7.017326 7.112005 26 O 3.181998 4.171535 5.083795 6.207604 6.547736 27 H 4.246922 5.701628 6.652478 7.982777 8.466428 28 H 6.516456 8.003463 8.800618 10.172276 10.789662 29 H 7.744740 9.209341 9.909048 11.274040 11.956174 30 H 7.281602 8.599357 9.253950 10.529125 11.163668 16 17 18 19 20 16 C 0.000000 17 C 1.389606 0.000000 18 H 2.141606 1.083324 0.000000 19 H 1.083302 2.146097 2.462997 0.000000 20 H 2.147952 3.389078 4.279056 2.475933 0.000000 21 H 3.393011 3.865410 4.948561 4.288949 2.476813 22 H 3.865770 3.385042 4.281298 4.948991 4.294309 23 O 4.779133 3.623178 3.952253 5.730074 6.069558 24 H 4.175561 2.882732 2.375961 4.669270 6.132759 25 H 6.105211 4.755550 4.060479 6.518266 8.136500 26 O 5.872116 4.668933 4.406837 6.479002 7.547991 27 H 7.753117 6.369719 5.987948 8.395047 9.544814 28 H 10.161351 8.783272 8.439417 10.839120 11.872863 29 H 11.392236 10.040852 9.738774 12.092378 13.028542 30 H 10.633664 9.372641 9.112682 11.307483 12.186954 21 22 23 24 25 21 H 0.000000 22 H 2.488093 0.000000 23 O 4.851660 2.482962 0.000000 24 H 6.101478 4.572187 3.190665 0.000000 25 H 7.988073 6.124481 3.994880 2.390761 0.000000 26 O 7.017986 5.138374 3.230004 4.038412 3.137209 27 H 8.772069 6.479004 4.049562 3.939957 2.515116 28 H 10.860387 8.439523 6.040412 6.395570 4.800096 29 H 11.898147 9.467705 7.117941 8.051656 6.227753 30 H 11.137631 8.871579 6.686289 7.959785 6.150672 26 27 28 29 30 26 O 0.000000 27 H 3.945651 0.000000 28 H 5.732283 2.467197 0.000000 29 H 6.075457 4.280312 2.474772 0.000000 30 H 4.862756 4.949776 4.289589 2.476995 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.903700 -0.855688 0.841097 2 6 0 5.393734 -0.498364 -0.413973 3 6 0 4.580488 0.186389 -1.311138 4 6 0 3.279406 0.519426 -0.952858 5 6 0 2.782069 0.166344 0.304674 6 6 0 3.604301 -0.529584 1.197118 7 1 0 3.201485 -0.805209 2.163718 8 6 0 1.385726 0.490524 0.718136 9 6 0 0.607322 1.464165 -0.121611 10 6 0 -0.607928 1.243011 -0.617952 11 6 0 -1.306339 -0.083648 -0.576465 12 6 0 -2.768534 -0.103328 -0.277677 13 6 0 -3.485203 -1.281223 -0.513882 14 6 0 -4.841128 -1.342636 -0.233892 15 6 0 -5.495570 -0.230790 0.293856 16 6 0 -4.789109 0.940977 0.541418 17 6 0 -3.431450 1.006405 0.252480 18 1 0 -2.884771 1.917632 0.463192 19 1 0 -5.294104 1.802457 0.961389 20 1 0 -6.555439 -0.280951 0.515639 21 1 0 -5.391831 -2.255901 -0.422544 22 1 0 -2.955716 -2.135518 -0.913927 23 8 0 -0.699443 -1.100775 -0.853570 24 1 0 -1.126269 2.049180 -1.129151 25 1 0 1.074416 2.431931 -0.276961 26 8 0 0.888900 0.023263 1.724535 27 1 0 2.644042 1.036600 -1.660844 28 1 0 4.957617 0.454950 -2.290220 29 1 0 6.408304 -0.755886 -0.692133 30 1 0 5.537699 -1.391065 1.538136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4603455 0.1664470 0.1653858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1127.8834731490 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.44D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.59D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997750 0.067035 -0.000452 -0.000729 Ang= 7.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574176534 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0041 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 -0.000174905 -0.000095991 -0.000165050 2 6 0.000439735 0.000164083 -0.000044375 3 6 -0.000031433 -0.000218988 -0.000251617 4 6 -0.000302010 0.000241353 -0.000326330 5 6 -0.000145244 0.000602030 0.000047773 6 6 0.000069700 0.000182956 -0.000352645 7 1 0.000038216 -0.000016719 0.000247392 8 6 -0.000053831 -0.002841738 0.000282837 9 6 0.000093795 0.000502245 -0.000342539 10 6 -0.000013217 0.000476405 -0.000631188 11 6 0.001670123 -0.000661951 0.002741549 12 6 -0.000516561 0.000242619 -0.000481451 13 6 0.000043158 0.000240164 -0.000185836 14 6 0.000142110 0.000064294 0.000052072 15 6 0.000273154 -0.000198781 -0.000387490 16 6 0.000392671 0.000197791 0.000050975 17 6 -0.000107515 0.000594915 -0.000118646 18 1 -0.000020847 -0.000197743 -0.000038970 19 1 0.000028261 -0.000041448 -0.000040302 20 1 -0.000140901 0.000056373 0.000122401 21 1 0.000044908 -0.000272709 -0.000049975 22 1 -0.000275848 -0.000326779 0.000126839 23 8 -0.001173288 -0.000066436 -0.000957425 24 1 -0.000371644 -0.000160755 -0.000248890 25 1 0.000057666 0.000452300 0.000294624 26 8 -0.000043843 0.001135048 -0.000023490 27 1 0.000234741 -0.000000156 0.000167660 28 1 0.000040307 0.000005487 0.000178770 29 1 -0.000360371 -0.000033130 0.000225866 30 1 0.000162914 -0.000024738 0.000107462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841738 RMS 0.000552779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738369 RMS 0.000233066 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.99D-05 DEPred=-2.89D-05 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.19D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00366 0.00750 0.00803 0.00846 0.00849 Eigenvalues --- 0.01706 0.01745 0.01889 0.01916 0.02083 Eigenvalues --- 0.02121 0.02140 0.02155 0.02160 0.02171 Eigenvalues --- 0.02178 0.02182 0.02189 0.02191 0.02198 Eigenvalues --- 0.02200 0.02211 0.02214 0.02222 0.02342 Eigenvalues --- 0.02995 0.04031 0.15290 0.15989 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16051 0.21103 Eigenvalues --- 0.22000 0.22000 0.22004 0.22015 0.22085 Eigenvalues --- 0.23173 0.23526 0.24311 0.24964 0.24991 Eigenvalues --- 0.24999 0.25007 0.25169 0.30992 0.31958 Eigenvalues --- 0.32588 0.33125 0.34265 0.34887 0.35135 Eigenvalues --- 0.35258 0.35308 0.35445 0.35588 0.35599 Eigenvalues --- 0.35783 0.35802 0.35870 0.35982 0.41372 Eigenvalues --- 0.42080 0.42346 0.42562 0.43934 0.45752 Eigenvalues --- 0.46413 0.46566 0.46790 0.47082 0.47459 Eigenvalues --- 0.49873 0.59170 0.93908 0.97487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.20833024D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42567 0.32545 0.24888 Iteration 1 RMS(Cart)= 0.03813110 RMS(Int)= 0.00023878 Iteration 2 RMS(Cart)= 0.00067087 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 0.00013 -0.00084 0.00255 0.00171 2.63583 R2 2.61953 0.00006 0.00205 -0.00519 -0.00314 2.61639 R3 2.04793 -0.00019 -0.00118 0.00248 0.00130 2.04923 R4 2.62880 -0.00010 0.00042 -0.00138 -0.00095 2.62785 R5 2.04671 0.00043 0.00258 -0.00542 -0.00284 2.04387 R6 2.62672 -0.00009 -0.00074 0.00174 0.00100 2.62771 R7 2.04663 0.00018 0.00089 -0.00177 -0.00088 2.04575 R8 2.64116 -0.00019 -0.00092 0.00210 0.00118 2.64233 R9 2.04615 0.00029 0.00181 -0.00386 -0.00205 2.04409 R10 2.64348 -0.00006 -0.00125 0.00306 0.00181 2.64529 R11 2.81932 -0.00009 0.00123 -0.00317 -0.00194 2.81738 R12 2.04627 -0.00025 -0.00170 0.00368 0.00197 2.04825 R13 2.84029 0.00024 0.00076 -0.00127 -0.00051 2.83978 R14 2.29740 -0.00011 -0.00031 0.00077 0.00046 2.29786 R15 2.51561 0.00001 0.00013 -0.00032 -0.00019 2.51542 R16 2.05179 0.00054 0.00289 -0.00611 -0.00322 2.04857 R17 2.83429 -0.00003 -0.00070 0.00179 0.00109 2.83538 R18 2.05269 -0.00047 -0.00251 0.00534 0.00283 2.05552 R19 2.82049 0.00034 0.00037 0.00012 0.00049 2.82098 R20 2.29869 0.00074 0.00185 -0.00409 -0.00224 2.29644 R21 2.64349 0.00023 0.00171 -0.00384 -0.00213 2.64136 R22 2.64023 0.00050 0.00191 -0.00371 -0.00181 2.63843 R23 2.61896 0.00033 -0.00060 0.00241 0.00181 2.62077 R24 2.04424 0.00045 0.00272 -0.00573 -0.00301 2.04123 R25 2.63413 0.00019 0.00199 -0.00468 -0.00269 2.63144 R26 2.04660 0.00028 0.00155 -0.00319 -0.00164 2.04496 R27 2.62761 0.00029 0.00015 0.00025 0.00040 2.62801 R28 2.04844 -0.00019 -0.00130 0.00286 0.00155 2.04999 R29 2.62597 0.00045 0.00223 -0.00461 -0.00239 2.62359 R30 2.04714 -0.00000 0.00003 -0.00005 -0.00002 2.04713 R31 2.04719 -0.00020 -0.00136 0.00294 0.00157 2.04876 A1 2.09495 -0.00001 0.00007 0.00000 0.00007 2.09502 A2 2.09451 -0.00001 0.00062 -0.00181 -0.00119 2.09332 A3 2.09372 0.00002 -0.00069 0.00181 0.00112 2.09484 A4 2.09596 -0.00002 0.00032 -0.00101 -0.00068 2.09528 A5 2.09394 0.00002 0.00021 -0.00033 -0.00013 2.09382 A6 2.09328 0.00000 -0.00055 0.00136 0.00081 2.09409 A7 2.09314 -0.00001 -0.00066 0.00159 0.00094 2.09408 A8 2.09616 0.00004 0.00082 -0.00196 -0.00113 2.09502 A9 2.09387 -0.00003 -0.00017 0.00033 0.00017 2.09404 A10 2.09956 0.00005 0.00043 -0.00084 -0.00041 2.09915 A11 2.08881 -0.00006 -0.00166 0.00398 0.00232 2.09113 A12 2.09460 0.00001 0.00119 -0.00308 -0.00189 2.09271 A13 2.08351 0.00008 0.00098 -0.00245 -0.00146 2.08205 A14 2.12646 -0.00008 0.00031 -0.00094 -0.00062 2.12583 A15 2.07308 -0.00000 -0.00127 0.00333 0.00206 2.07514 A16 2.09921 -0.00009 -0.00116 0.00270 0.00155 2.10076 A17 2.11541 0.00008 0.00035 -0.00044 -0.00008 2.11533 A18 2.06856 0.00001 0.00080 -0.00226 -0.00147 2.06710 A19 2.06081 0.00005 0.00074 -0.00239 -0.00172 2.05909 A20 2.12749 0.00009 -0.00012 0.00006 -0.00013 2.12736 A21 2.09420 -0.00017 -0.00126 0.00179 0.00046 2.09466 A22 2.18154 -0.00007 0.00098 -0.00237 -0.00139 2.18015 A23 2.02032 0.00008 -0.00061 0.00156 0.00095 2.02126 A24 2.07997 -0.00001 -0.00040 0.00097 0.00057 2.08054 A25 2.16727 0.00007 -0.00083 0.00193 0.00110 2.16837 A26 2.08036 -0.00001 0.00024 -0.00070 -0.00046 2.07990 A27 2.03452 -0.00007 0.00064 -0.00141 -0.00078 2.03374 A28 2.06393 -0.00017 -0.00155 0.00432 0.00270 2.06663 A29 2.09554 0.00015 0.00177 -0.00328 -0.00158 2.09396 A30 2.12158 0.00009 0.00058 -0.00019 0.00033 2.12191 A31 2.07054 0.00004 0.00087 -0.00226 -0.00139 2.06915 A32 2.12977 0.00008 0.00002 0.00044 0.00046 2.13024 A33 2.08266 -0.00012 -0.00094 0.00190 0.00096 2.08362 A34 2.09953 0.00007 0.00100 -0.00237 -0.00137 2.09816 A35 2.06764 -0.00001 -0.00089 0.00231 0.00142 2.06906 A36 2.11601 -0.00006 -0.00011 0.00005 -0.00006 2.11595 A37 2.09496 0.00006 0.00007 0.00005 0.00013 2.09509 A38 2.09402 -0.00005 0.00067 -0.00192 -0.00125 2.09277 A39 2.09420 -0.00002 -0.00075 0.00187 0.00112 2.09533 A40 2.09561 -0.00001 -0.00035 0.00078 0.00043 2.09604 A41 2.09394 0.00002 0.00002 0.00008 0.00011 2.09405 A42 2.09363 -0.00001 0.00033 -0.00089 -0.00055 2.09308 A43 2.09330 -0.00002 0.00046 -0.00130 -0.00083 2.09247 A44 2.09709 -0.00006 -0.00084 0.00176 0.00092 2.09801 A45 2.09279 0.00007 0.00035 -0.00045 -0.00009 2.09270 A46 2.10026 0.00002 -0.00025 0.00092 0.00067 2.10093 A47 2.09725 -0.00006 -0.00118 0.00271 0.00154 2.09879 A48 2.08540 0.00004 0.00148 -0.00371 -0.00223 2.08317 D1 0.00051 -0.00003 -0.00212 0.00321 0.00109 0.00160 D2 -3.13883 0.00000 0.00064 -0.00143 -0.00079 -3.13962 D3 3.13921 -0.00003 -0.00183 0.00267 0.00083 3.14004 D4 -0.00013 0.00000 0.00092 -0.00197 -0.00105 -0.00118 D5 -0.00763 0.00003 0.00163 -0.00234 -0.00071 -0.00834 D6 3.13239 -0.00001 -0.00006 0.00011 0.00004 3.13243 D7 3.13685 0.00003 0.00135 -0.00180 -0.00044 3.13641 D8 -0.00631 -0.00001 -0.00035 0.00065 0.00030 -0.00601 D9 0.00476 0.00004 0.00259 -0.00346 -0.00087 0.00389 D10 -3.13036 0.00000 -0.00098 0.00334 0.00236 -3.12800 D11 -3.13909 0.00001 -0.00016 0.00118 0.00102 -3.13807 D12 0.00897 -0.00003 -0.00373 0.00798 0.00425 0.01322 D13 -0.00290 -0.00007 -0.00259 0.00285 0.00025 -0.00265 D14 -3.12234 -0.00001 -0.00030 -0.00041 -0.00071 -3.12305 D15 3.13223 -0.00003 0.00097 -0.00395 -0.00298 3.12925 D16 0.01279 0.00003 0.00327 -0.00721 -0.00394 0.00885 D17 -0.00414 0.00007 0.00210 -0.00195 0.00014 -0.00400 D18 -3.12731 0.00006 0.00022 0.00144 0.00166 -3.12565 D19 3.11522 0.00002 -0.00025 0.00141 0.00116 3.11638 D20 -0.00794 0.00001 -0.00213 0.00480 0.00267 -0.00527 D21 0.00942 -0.00006 -0.00162 0.00171 0.00009 0.00951 D22 -3.13064 -0.00001 0.00004 -0.00068 -0.00064 -3.13128 D23 3.13315 -0.00005 0.00022 -0.00163 -0.00141 3.13174 D24 -0.00691 -0.00000 0.00187 -0.00401 -0.00214 -0.00905 D25 -0.22716 -0.00049 -0.00490 -0.01205 -0.01695 -0.24411 D26 2.95398 0.00054 0.00929 0.00349 0.01278 2.96675 D27 2.93275 -0.00050 -0.00679 -0.00862 -0.01540 2.91735 D28 -0.16929 0.00053 0.00741 0.00692 0.01432 -0.15497 D29 2.23415 0.00040 0.02364 -0.04483 -0.02118 2.21297 D30 -0.96404 0.00046 0.02301 -0.04144 -0.01843 -0.98247 D31 -0.94621 -0.00060 0.00976 -0.06010 -0.05034 -0.99655 D32 2.13878 -0.00055 0.00913 -0.05671 -0.04758 2.09120 D33 -0.15692 0.00001 -0.00026 0.00062 0.00035 -0.15657 D34 3.03515 0.00006 -0.00134 0.00514 0.00380 3.03895 D35 3.04306 -0.00006 0.00039 -0.00289 -0.00250 3.04056 D36 -0.04805 -0.00000 -0.00068 0.00163 0.00095 -0.04711 D37 2.43860 -0.00047 -0.02251 0.03903 0.01653 2.45513 D38 -0.77199 0.00069 -0.00632 0.05277 0.04644 -0.72554 D39 -0.75226 -0.00052 -0.02147 0.03463 0.01318 -0.73908 D40 2.32034 0.00064 -0.00528 0.04837 0.04308 2.36342 D41 2.90643 0.00055 0.00893 0.00323 0.01217 2.91860 D42 -0.25743 0.00055 0.00670 0.00744 0.01416 -0.24327 D43 -0.16508 -0.00064 -0.00755 -0.01060 -0.01816 -0.18325 D44 2.95424 -0.00063 -0.00977 -0.00639 -0.01618 2.93806 D45 3.12831 0.00007 -0.00015 0.00191 0.00176 3.13007 D46 -0.00951 0.00001 -0.00192 0.00416 0.00224 -0.00727 D47 0.00837 0.00007 0.00200 -0.00216 -0.00016 0.00820 D48 -3.12945 0.00001 0.00023 0.00009 0.00032 -3.12913 D49 -3.11988 -0.00008 -0.00019 -0.00188 -0.00208 -3.12196 D50 -0.00347 -0.00002 0.00217 -0.00511 -0.00294 -0.00640 D51 -0.00070 -0.00008 -0.00240 0.00230 -0.00011 -0.00081 D52 3.11571 -0.00002 -0.00004 -0.00093 -0.00097 3.11474 D53 -0.00749 -0.00004 -0.00181 0.00251 0.00069 -0.00680 D54 3.13723 -0.00004 -0.00124 0.00122 -0.00002 3.13720 D55 3.13022 0.00002 0.00001 0.00020 0.00021 3.13042 D56 -0.00825 0.00002 0.00058 -0.00109 -0.00051 -0.00876 D57 -0.00109 0.00003 0.00200 -0.00296 -0.00095 -0.00205 D58 -3.13798 -0.00000 -0.00083 0.00189 0.00106 -3.13692 D59 3.13738 0.00003 0.00144 -0.00168 -0.00024 3.13714 D60 0.00049 -0.00000 -0.00140 0.00317 0.00177 0.00226 D61 0.00874 -0.00004 -0.00241 0.00309 0.00068 0.00942 D62 -3.13021 -0.00000 0.00101 -0.00342 -0.00241 -3.13262 D63 -3.13757 -0.00001 0.00043 -0.00175 -0.00133 -3.13889 D64 0.00667 0.00003 0.00385 -0.00827 -0.00442 0.00226 D65 -0.00782 0.00007 0.00263 -0.00278 -0.00015 -0.00797 D66 -3.12440 0.00001 0.00031 0.00033 0.00064 -3.12376 D67 3.13113 0.00003 -0.00079 0.00372 0.00293 3.13406 D68 0.01455 -0.00003 -0.00311 0.00684 0.00373 0.01828 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.129184 0.001800 NO RMS Displacement 0.038168 0.001200 NO Predicted change in Energy=-5.499624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001711 -0.035634 0.047860 2 6 0 0.043021 -0.116488 1.439620 3 6 0 1.267783 -0.115719 2.098191 4 6 0 2.448728 -0.029617 1.369136 5 6 0 2.411272 0.053208 -0.026169 6 6 0 1.173485 0.043586 -0.679854 7 1 0 1.161002 0.098645 -1.762269 8 6 0 3.656608 0.126626 -0.842567 9 6 0 4.946728 0.431033 -0.134631 10 6 0 6.053730 -0.303304 -0.219060 11 6 0 6.125978 -1.648720 -0.879287 12 6 0 7.335693 -1.978211 -1.689518 13 6 0 7.538063 -3.305374 -2.078588 14 6 0 8.643136 -3.647712 -2.843422 15 6 0 9.551692 -2.667220 -3.233554 16 6 0 9.351836 -1.342809 -2.859389 17 6 0 8.250465 -1.000927 -2.086347 18 1 0 8.093993 0.036622 -1.813576 19 1 0 10.053023 -0.577253 -3.168880 20 1 0 10.413435 -2.935376 -3.835469 21 1 0 8.797093 -4.677427 -3.138427 22 1 0 6.815764 -4.048501 -1.773925 23 8 0 5.231714 -2.454838 -0.714243 24 1 0 6.964681 0.054361 0.255716 25 1 0 4.963361 1.348611 0.442392 26 8 0 3.638071 0.018836 -2.053613 27 1 0 3.400419 -0.046599 1.882987 28 1 0 1.302682 -0.191182 3.177557 29 1 0 -0.875646 -0.180171 2.006878 30 1 0 -0.957750 -0.037831 -0.463926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394824 0.000000 3 C 2.412859 1.390597 0.000000 4 C 2.783964 2.408306 1.390527 0.000000 5 C 2.415753 2.790331 2.418472 1.398262 0.000000 6 C 1.384532 2.407434 2.784206 2.414531 1.399826 7 H 2.155574 3.398272 3.867881 3.388271 2.139926 8 C 3.768619 4.280828 3.796481 2.524879 1.490891 9 C 4.973744 5.179226 4.338095 2.951867 2.565746 10 C 6.067228 6.238167 5.320726 3.948837 3.664942 11 C 6.403922 6.687856 5.900637 4.604245 4.174135 12 C 7.786501 8.151109 7.391559 6.085624 5.580620 13 C 8.488885 8.872566 8.181429 6.965538 6.463473 14 C 9.805101 10.236013 9.554598 8.319072 7.776236 15 C 10.438412 10.897688 10.176483 8.865315 8.286956 16 C 9.881784 10.326634 9.562179 8.201086 7.625446 17 C 8.578172 8.976458 8.188516 6.822313 6.281059 18 H 8.307262 8.684750 7.869071 6.480977 5.957216 19 H 10.570641 11.029538 10.253560 8.872361 8.286764 20 H 11.487559 11.971557 11.260627 9.948262 9.352914 21 H 10.445938 10.880921 10.243136 9.067635 8.534855 22 H 8.117880 8.465083 7.825608 6.715748 6.267233 23 O 5.815676 6.085190 5.393886 4.238771 3.836487 24 H 6.970073 7.024257 5.989849 4.651945 4.562125 25 H 5.169500 5.229792 4.306185 3.013594 2.900133 26 O 4.203234 5.014516 4.782662 3.623823 2.369968 27 H 3.865527 3.387267 2.144580 1.081688 2.152498 28 H 3.394207 2.147731 1.082563 2.147070 3.398905 29 H 2.149978 1.081567 2.146341 3.388339 3.871896 30 H 1.084408 2.152026 3.394629 3.868368 3.398563 6 7 8 9 10 6 C 0.000000 7 H 1.083886 0.000000 8 C 2.489833 2.659828 0.000000 9 C 3.832068 4.134176 1.502746 0.000000 10 C 4.914209 5.146051 2.513920 1.331102 0.000000 11 C 5.237448 5.337033 3.041544 2.504100 1.500421 12 C 6.563528 6.515016 4.322422 3.732196 2.571184 13 C 7.326653 7.235627 5.326543 4.945172 3.830602 14 C 8.608275 8.437204 6.566164 6.134912 4.977687 15 C 9.168654 8.956471 6.947979 6.356744 5.187582 16 C 8.576590 8.388756 6.217913 5.475016 4.350795 17 C 7.290602 7.181544 4.891001 4.095654 2.966325 18 H 7.012760 6.933458 4.543275 3.588829 2.611649 19 H 9.242666 9.027925 6.842609 6.024745 4.977030 20 H 10.208271 9.955448 7.999252 7.410384 6.246058 21 H 9.297953 9.111232 7.400978 7.067139 5.931415 22 H 7.055316 7.012509 5.317836 5.123163 4.126111 23 O 4.765766 4.918264 3.026777 2.957266 2.355846 24 H 5.866290 6.144665 3.486372 2.089590 1.087736 25 H 4.162413 4.569560 2.202718 1.084057 2.086922 26 O 2.821704 2.495420 1.215976 2.359022 3.050371 27 H 3.396398 4.280651 2.743043 2.586501 3.394784 28 H 3.866707 4.950349 4.669407 4.963548 5.841407 29 H 3.386375 4.293267 5.362349 6.233753 7.279163 30 H 2.143693 2.488661 4.632787 5.932212 7.020775 11 12 13 14 15 11 C 0.000000 12 C 1.492800 0.000000 13 C 2.485319 1.397745 0.000000 14 C 3.766946 2.414153 1.386850 0.000000 15 C 4.279654 2.787370 2.407466 1.392496 0.000000 16 C 3.797440 2.416022 2.784077 2.411449 1.390685 17 C 2.527860 1.396196 2.412064 2.780796 2.405370 18 H 2.754335 2.156377 3.398269 3.864772 3.384078 19 H 4.670328 3.396332 3.867351 3.394322 2.150227 20 H 5.364400 3.872178 3.389881 2.150706 1.084809 21 H 4.627270 3.394229 2.142649 1.082147 2.149280 22 H 2.652382 2.136247 1.080172 2.154935 3.394666 23 O 1.215226 2.367502 2.811422 4.194539 5.005422 24 H 2.211818 2.837769 4.131048 5.111478 5.125878 25 H 3.475990 4.608768 5.885916 7.021436 7.119849 26 O 3.217058 4.218195 5.124542 6.254442 6.601368 27 H 4.198288 5.655113 6.590431 7.924206 8.419312 28 H 6.468893 7.954817 8.729560 10.103566 10.736819 29 H 7.714228 9.182722 9.861462 11.231940 11.932180 30 H 7.276448 8.605135 9.244610 10.529495 11.181811 16 17 18 19 20 16 C 0.000000 17 C 1.388343 0.000000 18 H 2.139795 1.084157 0.000000 19 H 1.083293 2.144899 2.459977 0.000000 20 H 2.148486 3.388209 4.277924 2.476890 0.000000 21 H 3.391942 3.862942 4.946901 4.288323 2.476523 22 H 3.864021 3.382850 4.280616 4.947252 4.293279 23 O 4.776366 3.620688 3.950766 5.726743 6.068212 24 H 4.165870 2.872652 2.357463 4.654530 6.129455 25 H 6.115898 4.766540 4.075729 6.531071 8.145915 26 O 5.928782 4.723893 4.462418 6.538405 7.603153 27 H 7.719434 6.339503 5.975044 8.370191 9.498851 28 H 10.127184 8.754202 8.431205 10.816412 11.820277 29 H 11.385679 10.035638 9.751784 12.098841 13.006441 30 H 10.664370 9.399523 9.152112 11.350986 12.209296 21 22 23 24 25 21 H 0.000000 22 H 2.486579 0.000000 23 O 4.850618 2.484331 0.000000 24 H 6.104731 4.579857 3.200011 0.000000 25 H 7.989548 6.121460 3.984475 2.390651 0.000000 26 O 7.060255 5.169060 3.233059 4.049765 3.123257 27 H 8.705357 6.407246 3.987337 3.919460 2.542580 28 H 10.778879 8.354050 5.975578 6.376181 4.822101 29 H 11.843198 9.402991 7.062468 8.036933 6.235286 30 H 11.128152 8.844721 6.649364 7.955583 6.148430 26 27 28 29 30 26 O 0.000000 27 H 3.944310 0.000000 28 H 5.732651 2.469274 0.000000 29 H 6.074606 4.279944 2.472999 0.000000 30 H 4.863321 4.949921 4.288760 2.476262 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.908387 -0.775304 0.884736 2 6 0 5.372857 -0.553655 -0.411671 3 6 0 4.542485 0.038104 -1.357221 4 6 0 3.249664 0.413435 -1.008935 5 6 0 2.777992 0.195592 0.289220 6 6 0 3.619201 -0.408090 1.231266 7 1 0 3.236095 -0.579188 2.230648 8 6 0 1.391769 0.566149 0.693981 9 6 0 0.608048 1.467135 -0.218299 10 6 0 -0.606902 1.200874 -0.692464 11 6 0 -1.299718 -0.121757 -0.544433 12 6 0 -2.765779 -0.128032 -0.263224 13 6 0 -3.465555 -1.331152 -0.391705 14 6 0 -4.825798 -1.379245 -0.125661 15 6 0 -5.498083 -0.228814 0.278796 16 6 0 -4.806940 0.969778 0.419153 17 6 0 -3.446983 1.020487 0.144485 18 1 0 -2.913325 1.955441 0.272808 19 1 0 -5.326467 1.863968 0.741706 20 1 0 -6.561225 -0.268501 0.490841 21 1 0 -5.363444 -2.312492 -0.230676 22 1 0 -2.922918 -2.213924 -0.696718 23 8 0 -0.676062 -1.153956 -0.694073 24 1 0 -1.129551 1.961234 -1.268538 25 1 0 1.070410 2.419222 -0.452675 26 8 0 0.919416 0.219676 1.759549 27 1 0 2.600274 0.857766 -1.751169 28 1 0 4.898922 0.198532 -2.366755 29 1 0 6.379529 -0.842620 -0.681665 30 1 0 5.556985 -1.238214 1.620247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4510510 0.1668868 0.1656831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1128.2730658927 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.43D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.53D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998910 0.046676 -0.000643 -0.000660 Ang= 5.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574215249 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0041 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 -0.001479240 -0.000154477 0.000852139 2 6 0.001225370 0.000414099 -0.001294215 3 6 0.000374808 -0.000337901 -0.000328143 4 6 -0.001169325 0.000335023 -0.001414857 5 6 -0.001188688 -0.000641409 0.001100268 6 6 0.001610635 0.000325652 -0.001834877 7 1 0.000020736 -0.000100925 0.000902700 8 6 -0.001269035 0.000604528 -0.000638626 9 6 0.000679495 -0.002341430 -0.001212534 10 6 0.002646811 0.000146823 0.000957242 11 6 0.000484224 0.002543918 0.000084126 12 6 -0.000977066 0.000052905 0.001214088 13 6 0.001537839 0.000354852 -0.001091026 14 6 -0.001055978 -0.000084069 0.000765011 15 6 0.001404472 0.000255814 -0.001215934 16 6 0.001002986 -0.000167529 -0.000260649 17 6 -0.000068363 0.002233485 0.000167735 18 1 -0.000052314 -0.000819797 0.000008061 19 1 -0.000011998 -0.000088856 -0.000206202 20 1 -0.000510590 0.000149135 0.000494200 21 1 0.000199262 -0.000806153 -0.000277996 22 1 -0.000986763 -0.001042752 0.000465646 23 8 -0.001945538 -0.002043179 0.000093883 24 1 -0.001206051 -0.000197215 -0.000753785 25 1 -0.000091887 0.001510748 0.000620707 26 8 0.000452099 0.000102819 0.000549774 27 1 0.000794313 -0.000133131 0.000706871 28 1 0.000147883 0.000132197 0.000532480 29 1 -0.001176824 -0.000185879 0.000784249 30 1 0.000608726 -0.000017292 0.000229664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646811 RMS 0.000962761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799958 RMS 0.000505897 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.87D-05 DEPred=-5.50D-05 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.5227D-01 3.3171D-01 Trust test= 7.04D-01 RLast= 1.11D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00748 0.00813 0.00847 0.00849 Eigenvalues --- 0.01707 0.01749 0.01895 0.01934 0.02088 Eigenvalues --- 0.02126 0.02145 0.02157 0.02171 0.02178 Eigenvalues --- 0.02181 0.02189 0.02191 0.02198 0.02200 Eigenvalues --- 0.02202 0.02213 0.02222 0.02243 0.02302 Eigenvalues --- 0.02995 0.04226 0.15823 0.15989 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16021 0.16183 0.21877 Eigenvalues --- 0.22000 0.22000 0.22005 0.22028 0.22704 Eigenvalues --- 0.23512 0.23659 0.24728 0.24980 0.24996 Eigenvalues --- 0.25007 0.25045 0.25871 0.31891 0.32564 Eigenvalues --- 0.32964 0.33141 0.34842 0.35131 0.35255 Eigenvalues --- 0.35297 0.35422 0.35587 0.35593 0.35780 Eigenvalues --- 0.35798 0.35869 0.35982 0.40127 0.42019 Eigenvalues --- 0.42338 0.42534 0.43535 0.45712 0.46304 Eigenvalues --- 0.46543 0.46645 0.47002 0.47451 0.47587 Eigenvalues --- 0.59150 0.62085 0.97444 1.09599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.16513969D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91791 0.11608 -0.00532 -0.02866 Iteration 1 RMS(Cart)= 0.00309888 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 -0.00030 -0.00008 -0.00040 -0.00048 2.63536 R2 2.61639 0.00110 0.00008 0.00132 0.00140 2.61778 R3 2.04923 -0.00065 0.00001 -0.00090 -0.00089 2.04835 R4 2.62785 0.00012 0.00005 0.00019 0.00024 2.62809 R5 2.04387 0.00142 -0.00002 0.00199 0.00197 2.04584 R6 2.62771 -0.00043 -0.00001 -0.00052 -0.00053 2.62718 R7 2.04575 0.00053 -0.00002 0.00072 0.00070 2.04645 R8 2.64233 -0.00071 -0.00001 -0.00076 -0.00077 2.64156 R9 2.04409 0.00104 -0.00001 0.00142 0.00141 2.04551 R10 2.64529 -0.00066 -0.00003 -0.00080 -0.00084 2.64445 R11 2.81738 0.00034 0.00005 0.00068 0.00073 2.81810 R12 2.04825 -0.00091 0.00000 -0.00127 -0.00126 2.04699 R13 2.83978 0.00076 -0.00004 0.00094 0.00090 2.84068 R14 2.29786 -0.00056 -0.00001 -0.00026 -0.00027 2.29759 R15 2.51542 0.00009 0.00000 0.00008 0.00009 2.51550 R16 2.04857 0.00161 -0.00002 0.00225 0.00223 2.05081 R17 2.83538 -0.00064 -0.00003 -0.00078 -0.00081 2.83458 R18 2.05552 -0.00140 0.00001 -0.00193 -0.00192 2.05361 R19 2.82098 0.00035 -0.00010 0.00046 0.00035 2.82134 R20 2.29644 0.00280 0.00001 0.00143 0.00144 2.29788 R21 2.64136 0.00105 0.00001 0.00121 0.00122 2.64257 R22 2.63843 0.00141 -0.00005 0.00154 0.00149 2.63992 R23 2.62077 -0.00005 -0.00012 -0.00021 -0.00033 2.62044 R24 2.04123 0.00151 -0.00002 0.00211 0.00208 2.04331 R25 2.63144 0.00112 0.00004 0.00130 0.00133 2.63277 R26 2.04496 0.00087 -0.00002 0.00121 0.00119 2.04615 R27 2.62801 0.00039 -0.00006 0.00031 0.00024 2.62826 R28 2.04999 -0.00072 -0.00000 -0.00099 -0.00099 2.04900 R29 2.62359 0.00144 -0.00003 0.00164 0.00161 2.62520 R30 2.04713 -0.00001 -0.00000 0.00000 0.00000 2.04713 R31 2.04876 -0.00077 0.00000 -0.00106 -0.00105 2.04771 A1 2.09502 -0.00008 -0.00002 0.00006 0.00004 2.09506 A2 2.09332 0.00013 0.00005 0.00032 0.00037 2.09369 A3 2.09484 -0.00005 -0.00003 -0.00038 -0.00041 2.09443 A4 2.09528 0.00004 0.00003 0.00021 0.00025 2.09552 A5 2.09382 0.00003 -0.00002 0.00011 0.00009 2.09391 A6 2.09409 -0.00007 -0.00002 -0.00032 -0.00034 2.09375 A7 2.09408 -0.00016 -0.00002 -0.00046 -0.00048 2.09361 A8 2.09502 0.00022 0.00002 0.00064 0.00066 2.09568 A9 2.09404 -0.00006 0.00000 -0.00016 -0.00017 2.09387 A10 2.09915 0.00023 -0.00001 0.00032 0.00031 2.09946 A11 2.09113 -0.00037 -0.00004 -0.00107 -0.00111 2.09002 A12 2.09271 0.00014 0.00006 0.00073 0.00078 2.09349 A13 2.08205 0.00041 0.00004 0.00072 0.00076 2.08281 A14 2.12583 -0.00007 0.00002 0.00005 0.00007 2.12591 A15 2.07514 -0.00034 -0.00006 -0.00075 -0.00081 2.07433 A16 2.10076 -0.00044 -0.00002 -0.00086 -0.00088 2.09988 A17 2.11533 0.00023 -0.00004 0.00039 0.00035 2.11569 A18 2.06710 0.00021 0.00006 0.00046 0.00052 2.06762 A19 2.05909 0.00048 0.00006 0.00089 0.00096 2.06005 A20 2.12736 0.00028 -0.00000 0.00042 0.00043 2.12779 A21 2.09466 -0.00075 0.00009 -0.00117 -0.00108 2.09358 A22 2.18015 0.00069 0.00002 0.00122 0.00123 2.18139 A23 2.02126 -0.00055 -0.00001 -0.00104 -0.00105 2.02021 A24 2.08054 -0.00015 -0.00001 -0.00023 -0.00025 2.08030 A25 2.16837 -0.00093 -0.00000 -0.00149 -0.00149 2.16688 A26 2.07990 0.00027 0.00002 0.00034 0.00036 2.08026 A27 2.03374 0.00067 -0.00001 0.00122 0.00121 2.03495 A28 2.06663 -0.00062 -0.00006 -0.00125 -0.00130 2.06533 A29 2.09396 0.00071 -0.00002 0.00131 0.00131 2.09527 A30 2.12191 -0.00008 -0.00008 0.00004 -0.00002 2.12189 A31 2.06915 0.00017 0.00004 0.00043 0.00047 2.06962 A32 2.13024 0.00020 -0.00006 0.00024 0.00019 2.13042 A33 2.08362 -0.00037 0.00002 -0.00071 -0.00069 2.08293 A34 2.09816 0.00040 0.00002 0.00075 0.00077 2.09893 A35 2.06906 -0.00020 -0.00004 -0.00049 -0.00053 2.06853 A36 2.11595 -0.00019 0.00002 -0.00026 -0.00024 2.11572 A37 2.09509 0.00011 -0.00002 0.00006 0.00003 2.09512 A38 2.09277 0.00004 0.00005 0.00035 0.00040 2.09317 A39 2.09533 -0.00015 -0.00002 -0.00041 -0.00043 2.09490 A40 2.09604 -0.00007 -0.00000 -0.00025 -0.00025 2.09579 A41 2.09405 0.00002 -0.00001 0.00007 0.00005 2.09410 A42 2.09308 0.00004 0.00002 0.00019 0.00021 2.09328 A43 2.09247 0.00011 0.00003 0.00034 0.00037 2.09284 A44 2.09801 -0.00021 0.00001 -0.00065 -0.00064 2.09737 A45 2.09270 0.00010 -0.00004 0.00031 0.00027 2.09297 A46 2.10093 -0.00018 -0.00004 -0.00019 -0.00023 2.10070 A47 2.09879 -0.00017 -0.00002 -0.00077 -0.00079 2.09800 A48 2.08317 0.00035 0.00006 0.00099 0.00104 2.08422 D1 0.00160 -0.00005 0.00017 -0.00136 -0.00119 0.00041 D2 -3.13962 0.00002 0.00000 0.00049 0.00049 -3.13913 D3 3.14004 -0.00004 0.00016 -0.00119 -0.00103 3.13901 D4 -0.00118 0.00003 -0.00001 0.00066 0.00065 -0.00053 D5 -0.00834 0.00004 -0.00014 0.00105 0.00091 -0.00743 D6 3.13243 -0.00000 -0.00001 -0.00001 -0.00002 3.13242 D7 3.13641 0.00003 -0.00013 0.00088 0.00075 3.13716 D8 -0.00601 -0.00001 0.00000 -0.00018 -0.00018 -0.00618 D9 0.00389 0.00005 -0.00026 0.00160 0.00134 0.00523 D10 -3.12800 -0.00004 -0.00014 -0.00077 -0.00091 -3.12892 D11 -3.13807 -0.00002 -0.00009 -0.00024 -0.00034 -3.13841 D12 0.01322 -0.00011 0.00002 -0.00262 -0.00259 0.01063 D13 -0.00265 -0.00005 0.00032 -0.00154 -0.00122 -0.00387 D14 -3.12305 -0.00001 0.00013 -0.00022 -0.00009 -3.12314 D15 3.12925 0.00005 0.00020 0.00084 0.00104 3.13029 D16 0.00885 0.00009 0.00001 0.00216 0.00216 0.01101 D17 -0.00400 0.00003 -0.00028 0.00121 0.00093 -0.00307 D18 -3.12565 -0.00004 -0.00019 -0.00053 -0.00071 -3.12636 D19 3.11638 -0.00002 -0.00009 -0.00013 -0.00022 3.11616 D20 -0.00527 -0.00008 0.00001 -0.00187 -0.00186 -0.00713 D21 0.00951 -0.00003 0.00019 -0.00097 -0.00078 0.00873 D22 -3.13128 0.00001 0.00007 0.00006 0.00013 -3.13116 D23 3.13174 0.00004 0.00010 0.00072 0.00082 3.13256 D24 -0.00905 0.00008 -0.00003 0.00175 0.00173 -0.00732 D25 -0.24411 0.00011 0.00155 0.00280 0.00435 -0.23976 D26 2.96675 -0.00001 -0.00162 0.00055 -0.00106 2.96569 D27 2.91735 0.00004 0.00165 0.00105 0.00270 2.92005 D28 -0.15497 -0.00008 -0.00152 -0.00119 -0.00271 -0.15769 D29 2.21297 -0.00016 0.00015 -0.00085 -0.00070 2.21227 D30 -0.98247 -0.00023 -0.00003 -0.00212 -0.00215 -0.98462 D31 -0.99655 0.00000 0.00325 0.00141 0.00467 -0.99189 D32 2.09120 -0.00006 0.00307 0.00014 0.00321 2.09441 D33 -0.15657 0.00003 0.00001 0.00026 0.00027 -0.15630 D34 3.03895 -0.00007 -0.00021 -0.00151 -0.00172 3.03723 D35 3.04056 0.00011 0.00019 0.00159 0.00179 3.04235 D36 -0.04711 0.00001 -0.00002 -0.00018 -0.00020 -0.04731 D37 2.45513 0.00010 0.00015 -0.00121 -0.00106 2.45407 D38 -0.72554 0.00006 -0.00314 0.00155 -0.00158 -0.72713 D39 -0.73908 0.00019 0.00035 0.00050 0.00086 -0.73823 D40 2.36342 0.00015 -0.00293 0.00327 0.00034 2.36376 D41 2.91860 0.00002 -0.00150 0.00189 0.00039 2.91899 D42 -0.24327 -0.00006 -0.00140 -0.00004 -0.00143 -0.24471 D43 -0.18325 0.00004 0.00183 -0.00095 0.00088 -0.18236 D44 2.93806 -0.00004 0.00194 -0.00288 -0.00094 2.93713 D45 3.13007 -0.00004 -0.00013 -0.00075 -0.00088 3.12918 D46 -0.00727 -0.00007 0.00004 -0.00176 -0.00172 -0.00899 D47 0.00820 0.00003 -0.00023 0.00111 0.00088 0.00908 D48 -3.12913 -0.00001 -0.00007 0.00011 0.00004 -3.12909 D49 -3.12196 0.00004 0.00021 0.00067 0.00088 -3.12107 D50 -0.00640 0.00008 0.00000 0.00193 0.00193 -0.00447 D51 -0.00081 -0.00002 0.00032 -0.00126 -0.00094 -0.00175 D52 3.11474 0.00001 0.00011 -0.00000 0.00011 3.11485 D53 -0.00680 -0.00004 0.00016 -0.00116 -0.00100 -0.00779 D54 3.13720 -0.00002 0.00016 -0.00073 -0.00057 3.13664 D55 3.13042 -0.00001 -0.00001 -0.00013 -0.00014 3.13028 D56 -0.00876 0.00001 -0.00001 0.00030 0.00029 -0.00847 D57 -0.00205 0.00005 -0.00018 0.00134 0.00117 -0.00088 D58 -3.13692 -0.00002 -0.00001 -0.00057 -0.00058 -3.13749 D59 3.13714 0.00003 -0.00018 0.00091 0.00074 3.13787 D60 0.00226 -0.00004 -0.00001 -0.00100 -0.00100 0.00126 D61 0.00942 -0.00005 0.00026 -0.00149 -0.00123 0.00819 D62 -3.13262 0.00004 0.00015 0.00080 0.00094 -3.13168 D63 -3.13889 0.00002 0.00010 0.00042 0.00051 -3.13838 D64 0.00226 0.00011 -0.00002 0.00270 0.00268 0.00494 D65 -0.00797 0.00004 -0.00034 0.00146 0.00112 -0.00685 D66 -3.12376 0.00001 -0.00012 0.00023 0.00011 -3.12365 D67 3.13406 -0.00005 -0.00022 -0.00082 -0.00104 3.13302 D68 0.01828 -0.00008 -0.00001 -0.00205 -0.00205 0.01622 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.012989 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-2.572917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001409 -0.037110 0.046118 2 6 0 0.041916 -0.114476 1.437868 3 6 0 1.265974 -0.112389 2.098010 4 6 0 2.447199 -0.026805 1.369885 5 6 0 2.411266 0.052673 -0.025244 6 6 0 1.175080 0.041458 -0.680984 7 1 0 1.164039 0.093801 -1.762880 8 6 0 3.657700 0.126361 -0.840641 9 6 0 4.948501 0.429035 -0.132193 10 6 0 6.055494 -0.305478 -0.215909 11 6 0 6.125930 -1.650128 -0.876921 12 6 0 7.335655 -1.978551 -1.687916 13 6 0 7.538439 -3.305563 -2.079591 14 6 0 8.642553 -3.647033 -2.845881 15 6 0 9.550706 -2.665511 -3.236885 16 6 0 9.351248 -1.341544 -2.860465 17 6 0 8.250049 -1.000079 -2.085465 18 1 0 8.093312 0.036353 -1.810816 19 1 0 10.051506 -0.575723 -3.171400 20 1 0 10.411680 -2.932956 -3.839269 21 1 0 8.796795 -4.676959 -3.142301 22 1 0 6.816154 -4.050050 -1.774306 23 8 0 5.231445 -2.457214 -0.712204 24 1 0 6.965891 0.052087 0.257684 25 1 0 4.965500 1.348196 0.444521 26 8 0 3.641345 0.014695 -2.051224 27 1 0 3.398590 -0.042744 1.885898 28 1 0 1.300208 -0.184308 3.178009 29 1 0 -0.878110 -0.178141 2.004916 30 1 0 -0.956306 -0.041284 -0.466793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394572 0.000000 3 C 2.412921 1.390723 0.000000 4 C 2.783550 2.407840 1.390246 0.000000 5 C 2.415400 2.789705 2.418087 1.397853 0.000000 6 C 1.385272 2.407884 2.784732 2.414334 1.399384 7 H 2.155894 3.398135 3.867735 3.387515 2.139309 8 C 3.768574 4.280596 3.796450 2.524916 1.491275 9 C 4.975008 5.180258 4.339119 2.953056 2.567226 10 C 6.068506 6.239758 5.322688 3.951227 3.666746 11 C 6.402977 6.688176 5.902036 4.606124 4.174161 12 C 7.785151 8.151314 7.393025 6.087401 5.580319 13 C 8.488270 8.874311 8.184896 6.969208 6.464209 14 C 9.803738 10.237207 9.557702 8.322327 7.776423 15 C 10.436930 10.898540 10.179210 8.868196 8.287024 16 C 9.880383 10.326907 9.563940 8.203066 7.625331 17 C 8.576569 8.976169 8.189430 6.823472 6.280461 18 H 8.305307 8.683414 7.868519 6.480697 5.956021 19 H 10.568994 11.029506 10.255093 8.874123 8.286522 20 H 11.485408 11.971801 11.262807 9.950576 9.352401 21 H 10.445219 10.883110 10.247410 9.071996 8.535833 22 H 8.117685 8.467414 7.829719 6.720134 6.268540 23 O 5.815043 6.086250 5.396338 4.241934 3.837298 24 H 6.971082 7.025810 5.991903 4.654223 4.563404 25 H 5.171846 5.231427 4.307416 3.014758 2.902270 26 O 4.203711 5.014612 4.782748 3.623767 2.370471 27 H 3.865853 3.387202 2.144270 1.082436 2.153224 28 H 3.394793 2.148550 1.082933 2.147024 3.398741 29 H 2.150670 1.082610 2.147111 3.388783 3.872314 30 H 1.083939 2.151636 3.394378 3.867486 3.397696 6 7 8 9 10 6 C 0.000000 7 H 1.083218 0.000000 8 C 2.489197 2.658934 0.000000 9 C 3.832766 4.134450 1.503223 0.000000 10 C 4.914784 5.145763 2.515192 1.331147 0.000000 11 C 5.235529 5.333533 3.041281 2.502774 1.499993 12 C 6.561023 6.510692 4.321560 3.730315 2.569978 13 C 7.324683 7.231110 5.326653 4.944427 3.830527 14 C 8.605515 8.431779 6.565687 6.133877 4.977510 15 C 9.165774 8.951127 6.947233 6.355754 5.187730 16 C 8.573946 8.384229 6.216986 5.473810 4.350758 17 C 7.287836 7.177198 4.889593 4.093636 2.965431 18 H 7.009884 6.929677 4.541365 3.586337 2.610225 19 H 9.239806 9.023262 6.841499 6.023868 4.977557 20 H 10.204738 9.949448 7.997965 7.408895 6.245697 21 H 9.295809 9.106147 7.401338 7.066915 5.931976 22 H 7.053900 7.008426 5.318832 5.123169 4.126623 23 O 4.764287 4.914813 3.027875 2.957516 2.356975 24 H 5.866404 6.143769 3.486540 2.089008 1.086722 25 H 4.164326 4.571349 2.203376 1.085240 2.087797 26 O 2.821477 2.495284 1.215832 2.358605 3.049428 27 H 3.397052 4.280822 2.744039 2.587951 3.397905 28 H 3.867616 4.950583 4.669458 4.964239 5.843468 29 H 3.387900 4.294253 5.363161 6.235807 7.281699 30 H 2.143720 2.488765 4.632162 5.932951 7.021260 11 12 13 14 15 11 C 0.000000 12 C 1.492987 0.000000 13 C 2.486375 1.398389 0.000000 14 C 3.767999 2.415097 1.386676 0.000000 15 C 4.281299 2.788847 2.407948 1.393201 0.000000 16 C 3.798993 2.417284 2.784495 2.411999 1.390814 17 C 2.528839 1.396986 2.412816 2.781844 2.406478 18 H 2.754446 2.156150 3.398312 3.865275 3.384927 19 H 4.672166 3.397720 3.867762 3.394710 2.149954 20 H 5.365521 3.873131 3.389811 2.150939 1.084284 21 H 4.628949 3.395817 2.143254 1.082776 2.150175 22 H 2.653551 2.137394 1.081274 2.155557 3.396153 23 O 1.215986 2.368297 2.812768 4.195700 5.007336 24 H 2.211424 2.836472 4.130917 5.111437 5.126267 25 H 3.476026 4.607838 5.886308 7.021379 7.119459 26 O 3.213066 4.213425 5.119791 6.249145 6.596199 27 H 4.201813 5.658619 6.596168 7.929676 8.424389 28 H 6.471374 7.957585 8.734993 10.108795 10.741412 29 H 7.715459 9.183921 9.864190 11.234164 11.934139 30 H 7.274246 8.602370 9.242149 10.526138 11.178429 16 17 18 19 20 16 C 0.000000 17 C 1.389195 0.000000 18 H 2.140739 1.083600 0.000000 19 H 1.083293 2.145828 2.461778 0.000000 20 H 2.148294 3.388878 4.278580 2.476353 0.000000 21 H 3.392911 3.864619 4.948034 4.288972 2.476927 22 H 3.865546 3.384553 4.281489 4.948769 4.294156 23 O 4.778338 3.622300 3.951595 5.728930 6.069572 24 H 4.165932 2.871665 2.355848 4.655511 6.129353 25 H 6.114934 4.764818 4.073167 6.530223 8.144937 26 O 5.924294 4.719227 4.458507 6.534031 7.597579 27 H 7.723274 6.342308 5.975982 8.373865 9.503383 28 H 10.130232 8.756137 8.431093 10.819123 11.824389 29 H 11.387063 10.036438 9.751524 12.099951 13.007800 30 H 10.661427 9.396615 9.149209 11.347795 12.205183 21 22 23 24 25 21 H 0.000000 22 H 2.487441 0.000000 23 O 4.852253 2.485255 0.000000 24 H 6.105406 4.580276 3.200871 0.000000 25 H 7.990407 6.122840 3.986212 2.390893 0.000000 26 O 7.055546 5.165100 3.229819 4.047846 3.124157 27 H 8.712022 6.413683 3.992387 3.922462 2.543125 28 H 10.785594 8.360326 5.979505 6.378412 4.822333 29 H 11.846391 9.406163 7.064246 8.039538 6.237973 30 H 11.125233 8.842564 6.647196 7.955802 6.150524 26 27 28 29 30 26 O 0.000000 27 H 3.945016 0.000000 28 H 5.732836 2.468360 0.000000 29 H 6.075765 4.280498 2.474117 0.000000 30 H 4.863327 4.949776 4.289161 2.476730 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.906977 -0.788098 0.877062 2 6 0 5.373896 -0.547396 -0.414789 3 6 0 4.545290 0.057612 -1.353665 4 6 0 3.252379 0.428364 -1.001947 5 6 0 2.778259 0.191651 0.291564 6 6 0 3.616650 -0.425246 1.226879 7 1 0 3.231528 -0.610811 2.222172 8 6 0 1.391464 0.557949 0.699642 9 6 0 0.607032 1.469286 -0.202471 10 6 0 -0.607617 1.209101 -0.680889 11 6 0 -1.298981 -0.115445 -0.548329 12 6 0 -2.765086 -0.124443 -0.266436 13 6 0 -3.466185 -1.326068 -0.408038 14 6 0 -4.825936 -1.377383 -0.140991 15 6 0 -5.497941 -0.231575 0.279179 16 6 0 -4.806409 0.965343 0.432587 17 6 0 -3.445932 1.019599 0.156869 18 1 0 -2.911638 1.952118 0.295171 19 1 0 -5.325619 1.854958 0.768042 20 1 0 -6.560421 -0.273669 0.491394 21 1 0 -5.364439 -2.309585 -0.256827 22 1 0 -2.923683 -2.205997 -0.725166 23 8 0 -0.675532 -1.146703 -0.710931 24 1 0 -1.130131 1.976188 -1.246151 25 1 0 1.069469 2.425761 -0.423951 26 8 0 0.916078 0.195406 1.758329 27 1 0 2.604507 0.883396 -1.740104 28 1 0 4.903730 0.233923 -2.360233 29 1 0 6.381729 -0.833481 -0.687684 30 1 0 5.553444 -1.261926 1.606781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4511056 0.1668873 0.1656828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1128.1934445855 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.44D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.54D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 -0.006306 0.000089 0.000013 Ang= -0.72 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) = -767.574253457 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0041 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 -0.000839057 -0.000081299 0.000535475 2 6 0.000635459 0.000194235 -0.000742602 3 6 0.000209218 -0.000159046 -0.000134300 4 6 -0.000575410 0.000178216 -0.000796794 5 6 -0.000664171 -0.000236472 0.000623062 6 6 0.000933364 0.000167564 -0.001017287 7 1 -0.000002339 -0.000054819 0.000473822 8 6 -0.000833029 -0.000169858 -0.000364435 9 6 0.000398012 -0.001282326 -0.000681229 10 6 0.001625812 -0.000039952 0.000606608 11 6 0.000242367 0.001595196 0.000143776 12 6 -0.000538009 -0.000005063 0.000665060 13 6 0.000900726 0.000173104 -0.000608471 14 6 -0.000645776 -0.000052101 0.000442310 15 6 0.000760172 0.000172235 -0.000613629 16 6 0.000460776 -0.000135691 -0.000141805 17 6 0.000013280 0.001171783 0.000078521 18 1 -0.000013840 -0.000446374 0.000000281 19 1 -0.000015973 -0.000046055 -0.000113380 20 1 -0.000271238 0.000080819 0.000266789 21 1 0.000102367 -0.000404354 -0.000147535 22 1 -0.000501333 -0.000525745 0.000239565 23 8 -0.001106700 -0.001163217 -0.000037571 24 1 -0.000686450 -0.000047272 -0.000462303 25 1 -0.000052110 0.000865509 0.000256227 26 8 0.000248137 0.000346659 0.000387151 27 1 0.000415735 -0.000073660 0.000367705 28 1 0.000083963 0.000079407 0.000266238 29 1 -0.000602450 -0.000097689 0.000393724 30 1 0.000318499 -0.000003737 0.000115027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625812 RMS 0.000544229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581269 RMS 0.000284521 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-05 DEPred=-2.57D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2426D-01 4.3664D-02 Trust test= 1.48D+00 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00748 0.00844 0.00849 0.00921 Eigenvalues --- 0.01701 0.01742 0.01893 0.01928 0.02086 Eigenvalues --- 0.02124 0.02145 0.02157 0.02172 0.02178 Eigenvalues --- 0.02180 0.02187 0.02189 0.02191 0.02198 Eigenvalues --- 0.02201 0.02212 0.02217 0.02222 0.02460 Eigenvalues --- 0.02997 0.04213 0.15696 0.15881 0.15993 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16066 0.21002 Eigenvalues --- 0.21875 0.22000 0.22000 0.22043 0.22081 Eigenvalues --- 0.23325 0.23561 0.24696 0.24880 0.24983 Eigenvalues --- 0.25005 0.25054 0.25198 0.31616 0.32217 Eigenvalues --- 0.32776 0.33213 0.34673 0.35121 0.35254 Eigenvalues --- 0.35257 0.35371 0.35486 0.35590 0.35719 Eigenvalues --- 0.35786 0.35869 0.35919 0.36036 0.41657 Eigenvalues --- 0.42188 0.42353 0.42598 0.44240 0.45734 Eigenvalues --- 0.46397 0.46592 0.46772 0.47072 0.47461 Eigenvalues --- 0.50394 0.59172 0.94344 0.97599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.13818618D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.10003 0.87915 1.12771 -0.10689 Iteration 1 RMS(Cart)= 0.02698983 RMS(Int)= 0.00010583 Iteration 2 RMS(Cart)= 0.00027947 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63536 -0.00021 -0.00284 0.00337 0.00053 2.63589 R2 2.61778 0.00063 0.00314 -0.00279 0.00035 2.61813 R3 2.04835 -0.00033 -0.00005 -0.00088 -0.00093 2.04742 R4 2.62809 0.00009 0.00172 -0.00210 -0.00037 2.62771 R5 2.04584 0.00072 0.00001 0.00212 0.00213 2.04797 R6 2.62718 -0.00023 -0.00069 0.00037 -0.00032 2.62686 R7 2.04645 0.00026 -0.00037 0.00125 0.00089 2.04734 R8 2.64156 -0.00044 -0.00040 -0.00023 -0.00063 2.64092 R9 2.04551 0.00054 0.00010 0.00138 0.00148 2.04699 R10 2.64445 -0.00037 -0.00157 0.00125 -0.00032 2.64413 R11 2.81810 0.00012 0.00208 -0.00198 0.00010 2.81821 R12 2.04699 -0.00048 -0.00039 -0.00082 -0.00121 2.04578 R13 2.84068 0.00051 -0.00182 0.00327 0.00145 2.84213 R14 2.29759 -0.00042 -0.00030 0.00017 -0.00013 2.29746 R15 2.51550 0.00007 0.00017 -0.00016 0.00001 2.51551 R16 2.05081 0.00087 0.00026 0.00202 0.00228 2.05308 R17 2.83458 -0.00048 -0.00020 -0.00041 -0.00061 2.83397 R18 2.05361 -0.00079 -0.00040 -0.00144 -0.00184 2.05176 R19 2.82134 0.00017 -0.00287 0.00426 0.00139 2.82272 R20 2.29788 0.00158 0.00061 0.00066 0.00127 2.29915 R21 2.64257 0.00054 0.00093 0.00005 0.00098 2.64355 R22 2.63992 0.00073 -0.00104 0.00300 0.00196 2.64188 R23 2.62044 -0.00013 -0.00391 0.00501 0.00110 2.62153 R24 2.04331 0.00076 0.00001 0.00225 0.00225 2.04557 R25 2.63277 0.00059 0.00198 -0.00125 0.00073 2.63350 R26 2.04615 0.00044 -0.00023 0.00160 0.00137 2.04752 R27 2.62826 0.00015 -0.00206 0.00309 0.00103 2.62929 R28 2.04900 -0.00038 -0.00039 -0.00052 -0.00091 2.04809 R29 2.62520 0.00070 -0.00004 0.00181 0.00177 2.62697 R30 2.04713 -0.00001 -0.00002 0.00002 0.00001 2.04713 R31 2.04771 -0.00042 -0.00015 -0.00089 -0.00105 2.04666 A1 2.09506 -0.00006 -0.00049 0.00072 0.00023 2.09529 A2 2.09369 0.00008 0.00183 -0.00210 -0.00027 2.09342 A3 2.09443 -0.00002 -0.00134 0.00138 0.00004 2.09447 A4 2.09552 0.00004 0.00106 -0.00120 -0.00014 2.09538 A5 2.09391 0.00000 -0.00023 0.00044 0.00021 2.09412 A6 2.09375 -0.00004 -0.00082 0.00075 -0.00007 2.09368 A7 2.09361 -0.00009 -0.00071 0.00048 -0.00024 2.09337 A8 2.09568 0.00013 0.00066 -0.00021 0.00045 2.09613 A9 2.09387 -0.00003 0.00005 -0.00024 -0.00020 2.09368 A10 2.09946 0.00011 -0.00023 0.00066 0.00043 2.09988 A11 2.09002 -0.00019 -0.00190 0.00136 -0.00054 2.08948 A12 2.09349 0.00008 0.00219 -0.00212 0.00007 2.09356 A13 2.08281 0.00026 0.00127 -0.00097 0.00030 2.08311 A14 2.12591 -0.00008 0.00116 -0.00142 -0.00025 2.12565 A15 2.07433 -0.00018 -0.00248 0.00247 -0.00001 2.07432 A16 2.09988 -0.00026 -0.00089 0.00031 -0.00058 2.09930 A17 2.11569 0.00012 -0.00121 0.00201 0.00081 2.11649 A18 2.06762 0.00014 0.00210 -0.00232 -0.00023 2.06739 A19 2.06005 0.00025 0.00031 0.00066 0.00103 2.06108 A20 2.12779 0.00021 -0.00200 0.00309 0.00115 2.12894 A21 2.09358 -0.00046 0.00203 -0.00374 -0.00165 2.09194 A22 2.18139 0.00052 -0.00093 0.00224 0.00131 2.18270 A23 2.02021 -0.00040 0.00144 -0.00280 -0.00136 2.01885 A24 2.08030 -0.00012 -0.00060 0.00061 0.00001 2.08031 A25 2.16688 -0.00063 0.00251 -0.00468 -0.00217 2.16471 A26 2.08026 0.00016 0.00007 0.00030 0.00038 2.08064 A27 2.03495 0.00048 -0.00249 0.00433 0.00184 2.03679 A28 2.06533 -0.00028 -0.00140 0.00029 -0.00101 2.06431 A29 2.09527 0.00043 0.00051 0.00050 0.00111 2.09638 A30 2.12189 -0.00014 -0.00020 0.00029 0.00019 2.12208 A31 2.06962 0.00006 0.00201 -0.00215 -0.00015 2.06947 A32 2.13042 0.00015 -0.00211 0.00295 0.00084 2.13126 A33 2.08293 -0.00022 0.00016 -0.00091 -0.00075 2.08218 A34 2.09893 0.00024 0.00079 -0.00030 0.00049 2.09943 A35 2.06853 -0.00012 -0.00175 0.00184 0.00009 2.06862 A36 2.11572 -0.00011 0.00095 -0.00153 -0.00058 2.11514 A37 2.09512 0.00005 -0.00058 0.00084 0.00025 2.09537 A38 2.09317 0.00003 0.00183 -0.00206 -0.00024 2.09293 A39 2.09490 -0.00008 -0.00124 0.00123 -0.00002 2.09488 A40 2.09579 -0.00004 -0.00018 0.00000 -0.00018 2.09561 A41 2.09410 0.00002 -0.00051 0.00073 0.00022 2.09432 A42 2.09328 0.00002 0.00069 -0.00071 -0.00002 2.09326 A43 2.09284 0.00008 0.00091 -0.00087 0.00004 2.09288 A44 2.09737 -0.00012 0.00000 -0.00068 -0.00067 2.09670 A45 2.09297 0.00004 -0.00091 0.00154 0.00063 2.09360 A46 2.10070 -0.00011 -0.00111 0.00126 0.00015 2.10084 A47 2.09800 -0.00008 -0.00111 0.00062 -0.00049 2.09752 A48 2.08422 0.00018 0.00216 -0.00177 0.00039 2.08460 D1 0.00041 -0.00002 0.00314 -0.00551 -0.00237 -0.00196 D2 -3.13913 0.00001 0.00024 0.00021 0.00044 -3.13869 D3 3.13901 -0.00002 0.00300 -0.00516 -0.00217 3.13685 D4 -0.00053 0.00001 0.00009 0.00055 0.00064 0.00011 D5 -0.00743 0.00002 -0.00238 0.00411 0.00173 -0.00570 D6 3.13242 -0.00000 -0.00054 0.00071 0.00017 3.13258 D7 3.13716 0.00002 -0.00224 0.00377 0.00152 3.13869 D8 -0.00618 -0.00001 -0.00040 0.00037 -0.00003 -0.00622 D9 0.00523 0.00002 -0.00492 0.00810 0.00317 0.00840 D10 -3.12892 -0.00003 -0.00381 0.00419 0.00038 -3.12854 D11 -3.13841 -0.00001 -0.00202 0.00238 0.00036 -3.13805 D12 0.01063 -0.00006 -0.00091 -0.00152 -0.00243 0.00820 D13 -0.00387 -0.00002 0.00597 -0.00931 -0.00334 -0.00721 D14 -3.12314 0.00000 0.00318 -0.00442 -0.00124 -3.12438 D15 3.13029 0.00003 0.00485 -0.00541 -0.00056 3.12973 D16 0.01101 0.00005 0.00207 -0.00053 0.00155 0.01256 D17 -0.00307 0.00001 -0.00519 0.00786 0.00268 -0.00039 D18 -3.12636 -0.00002 -0.00206 0.00203 -0.00002 -3.12638 D19 3.11616 -0.00001 -0.00244 0.00301 0.00056 3.11672 D20 -0.00713 -0.00004 0.00068 -0.00282 -0.00214 -0.00927 D21 0.00873 -0.00002 0.00339 -0.00527 -0.00188 0.00686 D22 -3.13116 0.00001 0.00160 -0.00197 -0.00036 -3.13152 D23 3.13256 0.00002 0.00039 0.00035 0.00074 3.13331 D24 -0.00732 0.00004 -0.00139 0.00365 0.00226 -0.00507 D25 -0.23976 -0.00003 0.00530 0.00121 0.00651 -0.23326 D26 2.96569 0.00010 -0.00526 0.00125 -0.00402 2.96166 D27 2.92005 -0.00007 0.00837 -0.00456 0.00381 2.92386 D28 -0.15769 0.00006 -0.00219 -0.00452 -0.00672 -0.16440 D29 2.21227 -0.00006 0.07694 -0.10128 -0.02433 2.18793 D30 -0.98462 -0.00010 0.07514 -0.10025 -0.02510 -1.00972 D31 -0.99189 -0.00016 0.08714 -0.10107 -0.01393 -1.00582 D32 2.09441 -0.00020 0.08534 -0.10003 -0.01470 2.07972 D33 -0.15630 0.00002 -0.00121 0.00192 0.00071 -0.15559 D34 3.03723 -0.00004 -0.00345 0.00290 -0.00054 3.03669 D35 3.04235 0.00007 0.00059 0.00095 0.00154 3.04388 D36 -0.04731 0.00001 -0.00165 0.00193 0.00028 -0.04703 D37 2.45407 0.00010 -0.06147 0.07512 0.01365 2.46772 D38 -0.72713 0.00009 -0.08281 0.10567 0.02286 -0.70427 D39 -0.73823 0.00016 -0.05922 0.07406 0.01484 -0.72339 D40 2.36376 0.00015 -0.08056 0.10461 0.02404 2.38780 D41 2.91899 0.00001 -0.00753 0.01213 0.00459 2.92358 D42 -0.24471 -0.00003 -0.00430 0.00600 0.00170 -0.24300 D43 -0.18236 0.00001 0.01414 -0.01891 -0.00477 -0.18714 D44 2.93713 -0.00003 0.01737 -0.02504 -0.00766 2.92946 D45 3.12918 -0.00002 -0.00072 0.00017 -0.00055 3.12863 D46 -0.00899 -0.00004 0.00167 -0.00397 -0.00229 -0.01128 D47 0.00908 0.00001 -0.00384 0.00607 0.00223 0.01131 D48 -3.12909 -0.00000 -0.00144 0.00194 0.00049 -3.12860 D49 -3.12107 0.00003 0.00217 -0.00218 -0.00000 -3.12107 D50 -0.00447 0.00005 -0.00077 0.00292 0.00215 -0.00232 D51 -0.00175 -0.00000 0.00545 -0.00836 -0.00291 -0.00465 D52 3.11485 0.00001 0.00251 -0.00326 -0.00075 3.11410 D53 -0.00779 -0.00002 0.00287 -0.00489 -0.00203 -0.00982 D54 3.13664 -0.00001 0.00296 -0.00457 -0.00162 3.13502 D55 3.13028 -0.00000 0.00040 -0.00064 -0.00024 3.13005 D56 -0.00847 0.00001 0.00049 -0.00032 0.00017 -0.00830 D57 -0.00088 0.00002 -0.00346 0.00592 0.00246 0.00158 D58 -3.13749 -0.00001 -0.00059 0.00019 -0.00040 -3.13790 D59 3.13787 0.00001 -0.00355 0.00560 0.00205 3.13992 D60 0.00126 -0.00002 -0.00068 -0.00013 -0.00081 0.00045 D61 0.00819 -0.00001 0.00507 -0.00819 -0.00312 0.00507 D62 -3.13168 0.00003 0.00391 -0.00429 -0.00039 -3.13207 D63 -3.13838 0.00002 0.00220 -0.00246 -0.00026 -3.13864 D64 0.00494 0.00006 0.00103 0.00144 0.00247 0.00741 D65 -0.00685 0.00001 -0.00609 0.00945 0.00336 -0.00349 D66 -3.12365 -0.00000 -0.00312 0.00436 0.00124 -3.12241 D67 3.13302 -0.00004 -0.00493 0.00556 0.00063 3.13365 D68 0.01622 -0.00004 -0.00196 0.00047 -0.00149 0.01473 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.090726 0.001800 NO RMS Displacement 0.027033 0.001200 NO Predicted change in Energy=-2.613309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001095 -0.053262 0.054987 2 6 0 0.054778 -0.145944 1.445721 3 6 0 1.283284 -0.141353 2.097115 4 6 0 2.458077 -0.034207 1.361797 5 6 0 2.411864 0.060462 -0.031744 6 6 0 1.171677 0.045860 -0.679450 7 1 0 1.153300 0.110481 -1.759941 8 6 0 3.652123 0.157439 -0.854191 9 6 0 4.946793 0.458441 -0.150475 10 6 0 6.051552 -0.279562 -0.233091 11 6 0 6.113796 -1.626687 -0.889136 12 6 0 7.328748 -1.969420 -1.687652 13 6 0 7.519267 -3.298997 -2.078633 14 6 0 8.627221 -3.654229 -2.834098 15 6 0 9.550962 -2.683722 -3.217376 16 6 0 9.364818 -1.357077 -2.841553 17 6 0 8.259030 -1.001531 -2.077824 18 1 0 8.112133 0.036163 -1.804691 19 1 0 10.077569 -0.600380 -3.146394 20 1 0 10.414404 -2.961763 -3.810490 21 1 0 8.772025 -4.686877 -3.128453 22 1 0 6.784819 -4.035932 -1.779888 23 8 0 5.204844 -2.421364 -0.738961 24 1 0 6.963493 0.077307 0.235795 25 1 0 4.967853 1.381726 0.421768 26 8 0 3.631115 0.055260 -2.065469 27 1 0 3.413744 -0.047122 1.871598 28 1 0 1.326317 -0.225500 3.176388 29 1 0 -0.861439 -0.226151 2.018956 30 1 0 -0.956910 -0.061447 -0.450990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394852 0.000000 3 C 2.412893 1.390526 0.000000 4 C 2.782961 2.407358 1.390076 0.000000 5 C 2.415008 2.789509 2.417946 1.397517 0.000000 6 C 1.385454 2.408444 2.785106 2.414110 1.399214 7 H 2.156004 3.398349 3.867454 3.386536 2.138493 8 C 3.768422 4.280482 3.796166 2.524495 1.491330 9 C 4.976342 5.181210 4.339667 2.953536 2.568725 10 C 6.061536 6.228769 5.308987 3.939153 3.661077 11 C 6.382174 6.660020 5.870074 4.578971 4.157631 12 C 7.771933 8.127345 7.363011 6.063631 5.571194 13 C 8.462272 8.836369 8.142179 6.936214 6.446804 14 C 9.783855 10.203514 9.517908 8.292673 7.764198 15 C 10.432049 10.879444 10.151944 8.848603 8.285259 16 C 9.887830 10.321066 9.548802 8.192753 7.632038 17 C 8.581467 8.969790 8.175026 6.813058 6.285190 18 H 8.321979 8.690185 7.866943 6.480737 5.969673 19 H 10.586949 11.034055 10.249123 8.871358 8.300649 20 H 11.482086 11.953177 11.235295 9.931076 9.351653 21 H 10.417960 10.841288 10.200470 9.037457 8.519300 22 H 8.077582 8.416056 7.775975 6.678674 6.241729 23 O 5.772111 6.039334 5.349805 4.201956 3.802677 24 H 6.965969 7.017415 5.981396 4.645330 4.559516 25 H 5.182895 5.246004 4.324651 3.031088 2.912815 26 O 4.205372 5.015887 4.783102 3.623558 2.371210 27 H 3.866043 3.387298 2.144434 1.083219 2.153613 28 H 3.395441 2.149034 1.083403 2.147141 3.398867 29 H 2.151982 1.083737 2.147821 3.389379 3.873246 30 H 1.083446 2.151317 3.393773 3.866404 3.396950 6 7 8 9 10 6 C 0.000000 7 H 1.082578 0.000000 8 C 2.489096 2.658328 0.000000 9 C 3.834259 4.135463 1.503991 0.000000 10 C 4.911040 5.145511 2.516743 1.331152 0.000000 11 C 5.221679 5.327530 3.040422 2.501055 1.499671 12 C 6.556474 6.516700 4.328483 3.732443 2.569552 13 C 7.310108 7.228530 5.329260 4.945074 3.831084 14 C 8.597576 8.437200 6.572705 6.136892 4.978723 15 C 9.170829 8.969527 6.960830 6.362189 5.189587 16 C 8.588975 8.411459 6.235243 5.482422 4.352338 17 C 7.299524 7.199237 4.905515 4.100866 2.966014 18 H 7.031088 6.959374 4.561782 3.596405 2.610671 19 H 9.263819 9.059258 6.864025 6.035022 4.979866 20 H 10.211622 9.970531 8.012339 7.415408 6.247116 21 H 9.282333 9.106725 7.406286 7.069303 5.933677 22 H 7.027044 6.993364 5.315549 5.121788 4.128023 23 O 4.728338 4.885454 3.012383 2.950625 2.357994 24 H 5.863770 6.143485 3.487071 2.088432 1.085747 25 H 4.172310 4.574575 2.204108 1.086444 2.088809 26 O 2.823114 2.497191 1.215762 2.358128 3.054215 27 H 3.397552 4.280482 2.743828 2.587395 3.382569 28 H 3.868466 4.950774 4.669216 4.964236 5.827119 29 H 3.389534 4.295644 5.364173 6.237841 7.270764 30 H 2.143500 2.489156 4.631811 5.934165 7.015240 11 12 13 14 15 11 C 0.000000 12 C 1.493721 0.000000 13 C 2.487343 1.398906 0.000000 14 C 3.769762 2.416392 1.387256 0.000000 15 C 4.283939 2.790792 2.408959 1.393587 0.000000 16 C 3.801810 2.419097 2.785527 2.412677 1.391359 17 C 2.530973 1.398022 2.413628 2.782862 2.407786 18 H 2.756204 2.156329 3.398504 3.865745 3.385806 19 H 4.675469 3.399737 3.868793 3.395148 2.150039 20 H 5.367678 3.874591 3.390409 2.151016 1.083800 21 H 4.630927 3.397576 2.144233 1.083501 2.151111 22 H 2.654840 2.138887 1.082467 2.156734 3.397999 23 O 1.216659 2.369649 2.814518 4.197883 5.010002 24 H 2.211571 2.832340 4.130967 5.110440 5.122759 25 H 3.475946 4.610169 5.888199 7.025132 7.125737 26 O 3.221244 4.232560 5.135070 6.269942 6.623708 27 H 4.172165 5.629454 6.560056 7.895261 8.397307 28 H 6.435198 7.920185 8.684138 10.059092 10.703638 29 H 7.685858 9.157352 9.821856 11.195469 11.911210 30 H 7.255125 8.591963 9.218272 10.509180 11.177862 16 17 18 19 20 16 C 0.000000 17 C 1.390130 0.000000 18 H 2.141359 1.083046 0.000000 19 H 1.083297 2.147056 2.463390 0.000000 20 H 2.148369 3.389731 4.279164 2.476008 0.000000 21 H 3.394301 3.866362 4.949233 4.290014 2.477619 22 H 3.867789 3.386687 4.283029 4.951016 4.295471 23 O 4.781107 3.624435 3.953170 5.731942 6.071724 24 H 4.158592 2.862715 2.341933 4.647141 6.125125 25 H 6.122386 4.770715 4.080951 6.539856 8.151247 26 O 5.955868 4.747058 4.488641 6.569249 7.626306 27 H 7.703574 6.323418 5.966314 8.360197 9.475785 28 H 10.105126 8.733354 8.421812 10.802894 11.785454 29 H 11.378922 10.028348 9.757771 12.103007 12.985016 30 H 10.673871 9.405525 9.170037 11.371692 12.206755 21 22 23 24 25 21 H 0.000000 22 H 2.488242 0.000000 23 O 4.854585 2.487303 0.000000 24 H 6.106259 4.584063 3.207234 0.000000 25 H 7.993981 6.123697 3.983334 2.391375 0.000000 26 O 7.074373 5.173515 3.220236 4.049821 3.119732 27 H 8.674042 6.372449 3.957282 3.910505 2.561028 28 H 10.728163 8.299356 5.932516 6.365260 4.840650 29 H 11.798200 9.349380 7.016043 8.031271 6.254352 30 H 11.100252 8.803230 6.604495 7.951335 6.160136 26 27 28 29 30 26 O 0.000000 27 H 3.944392 0.000000 28 H 5.733060 2.468127 0.000000 29 H 6.078220 4.281467 2.475061 0.000000 30 H 4.865196 4.949469 4.289278 2.477271 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.902634 -0.760310 0.888911 2 6 0 5.354567 -0.585423 -0.419059 3 6 0 4.518164 -0.019825 -1.375138 4 6 0 3.234148 0.380600 -1.024033 5 6 0 2.775123 0.209776 0.284848 6 6 0 3.620410 -0.368611 1.238136 7 1 0 3.246635 -0.502714 2.245253 8 6 0 1.397583 0.609787 0.692818 9 6 0 0.605922 1.479719 -0.244455 10 6 0 -0.607397 1.194161 -0.711660 11 6 0 -1.288925 -0.128520 -0.524451 12 6 0 -2.758741 -0.135825 -0.258390 13 6 0 -3.448367 -1.349826 -0.345306 14 6 0 -4.811044 -1.400235 -0.090259 15 6 0 -5.497838 -0.241092 0.265813 16 6 0 -4.818621 0.969210 0.364366 17 6 0 -3.454644 1.022123 0.101250 18 1 0 -2.930093 1.964746 0.197676 19 1 0 -5.349774 1.869214 0.649676 20 1 0 -6.561778 -0.282234 0.468200 21 1 0 -5.340348 -2.342669 -0.165292 22 1 0 -2.894819 -2.240736 -0.612889 23 8 0 -0.653793 -1.161663 -0.621821 24 1 0 -1.134422 1.934791 -1.305427 25 1 0 1.063126 2.430700 -0.503220 26 8 0 0.929821 0.299579 1.771264 27 1 0 2.580027 0.806036 -1.775361 28 1 0 4.864237 0.105217 -2.394138 29 1 0 6.356821 -0.894686 -0.691694 30 1 0 5.554329 -1.205241 1.631329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4411154 0.1674485 0.1660563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1128.4835053022 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.44D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.54D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999750 0.022337 -0.000310 -0.000471 Ang= 2.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574274077 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0041 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 -0.000557307 0.000001069 0.000747420 2 6 -0.000048527 -0.000149354 -0.000631467 3 6 0.000202016 0.000142884 0.000263567 4 6 0.000088841 -0.000071489 -0.000337798 5 6 -0.000461492 0.000496629 0.000398470 6 6 0.000783962 -0.000035425 -0.000466205 7 1 -0.000089897 -0.000022188 0.000040472 8 6 -0.000349591 -0.001709494 -0.000281193 9 6 0.000014463 -0.000211015 -0.000264203 10 6 0.001111499 -0.000551753 0.000598498 11 6 -0.000332217 0.001505739 -0.000660989 12 6 -0.000222315 -0.000130102 0.000325155 13 6 0.000822262 -0.000166156 -0.000320010 14 6 -0.000830574 -0.000078246 0.000354550 15 6 0.000294697 0.000395038 0.000128493 16 6 -0.000322599 -0.000398579 -0.000140641 17 6 0.000265749 0.000106618 0.000120684 18 1 0.000025922 -0.000110251 0.000036715 19 1 -0.000070011 0.000008971 -0.000042960 20 1 -0.000049059 0.000003806 0.000064446 21 1 0.000010014 0.000074642 -0.000050621 22 1 0.000015305 0.000061145 0.000010423 23 8 -0.000129014 -0.000653812 0.000095804 24 1 -0.000243443 0.000160758 -0.000199130 25 1 0.000017279 0.000283862 -0.000162939 26 8 -0.000036123 0.000987876 0.000451534 27 1 -0.000000779 -0.000042353 0.000065897 28 1 0.000041961 0.000070323 -0.000053916 29 1 0.000019800 -0.000011209 -0.000039981 30 1 0.000029175 0.000042064 -0.000050077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709494 RMS 0.000412729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741784 RMS 0.000195871 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.06D-05 DEPred=-2.61D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 4.2426D-01 1.7948D-01 Trust test= 7.89D-01 RLast= 5.98D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00748 0.00847 0.00850 0.01698 Eigenvalues --- 0.01736 0.01895 0.01930 0.02084 0.02124 Eigenvalues --- 0.02135 0.02157 0.02169 0.02176 0.02181 Eigenvalues --- 0.02185 0.02189 0.02191 0.02199 0.02201 Eigenvalues --- 0.02211 0.02217 0.02222 0.02301 0.03000 Eigenvalues --- 0.04057 0.04504 0.15821 0.15943 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16048 0.16315 0.21825 Eigenvalues --- 0.21989 0.22000 0.22001 0.22069 0.22885 Eigenvalues --- 0.23443 0.23989 0.24634 0.24863 0.24990 Eigenvalues --- 0.25003 0.25101 0.26589 0.31594 0.32571 Eigenvalues --- 0.32931 0.33677 0.34284 0.34945 0.35139 Eigenvalues --- 0.35262 0.35315 0.35431 0.35591 0.35772 Eigenvalues --- 0.35783 0.35865 0.35989 0.36016 0.41729 Eigenvalues --- 0.42264 0.42418 0.42638 0.45370 0.45746 Eigenvalues --- 0.46401 0.46627 0.46805 0.47207 0.47479 Eigenvalues --- 0.57976 0.59989 0.96074 0.99936 Eigenvalue 1 is 8.79D-05 Eigenvector: D31 D32 D29 D30 D38 1 0.37693 0.37665 0.36656 0.36628 -0.35345 D40 D37 D39 D44 D43 1 -0.35309 -0.30549 -0.30513 0.04995 0.03698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.39115451D-04. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -1.97135 0.00000 3.00000 -0.95424 0.00000 RFO-DIIS coefs: 0.92559 Iteration 1 RMS(Cart)= 0.17310473 RMS(Int)= 0.00426735 Iteration 2 RMS(Cart)= 0.01241348 RMS(Int)= 0.00003484 Iteration 3 RMS(Cart)= 0.00002509 RMS(Int)= 0.00003356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00042 -0.00191 0.00625 0.00435 2.64024 R2 2.61813 0.00047 0.00020 -0.00498 -0.00478 2.61335 R3 2.04742 -0.00000 0.00177 -0.00162 0.00014 2.04756 R4 2.62771 0.00026 0.00117 -0.00373 -0.00256 2.62516 R5 2.04797 -0.00004 -0.00423 0.00421 -0.00002 2.04795 R6 2.62686 -0.00008 0.00047 0.00055 0.00102 2.62788 R7 2.04734 -0.00006 -0.00185 0.00237 0.00053 2.04786 R8 2.64092 -0.00029 0.00163 -0.00142 0.00021 2.64113 R9 2.04699 0.00003 -0.00310 0.00309 -0.00002 2.04697 R10 2.64413 -0.00020 -0.00005 0.00265 0.00261 2.64674 R11 2.81821 -0.00007 0.00099 -0.00469 -0.00370 2.81451 R12 2.04578 -0.00004 0.00218 -0.00147 0.00071 2.04648 R13 2.84213 0.00033 -0.00441 0.00795 0.00354 2.84567 R14 2.29746 -0.00053 0.00042 -0.00016 0.00026 2.29772 R15 2.51551 0.00014 0.00007 -0.00035 -0.00028 2.51524 R16 2.05308 0.00016 -0.00474 0.00461 -0.00012 2.05296 R17 2.83397 -0.00054 0.00244 -0.00308 -0.00064 2.83333 R18 2.05176 -0.00024 0.00367 -0.00316 0.00052 2.05228 R19 2.82272 -0.00025 -0.00308 0.00699 0.00391 2.82663 R20 2.29915 0.00054 -0.00261 0.00185 -0.00076 2.29840 R21 2.64355 0.00004 -0.00141 -0.00026 -0.00167 2.64188 R22 2.64188 -0.00009 -0.00401 0.00542 0.00140 2.64328 R23 2.62153 -0.00074 -0.00280 0.00830 0.00550 2.62703 R24 2.04557 -0.00005 -0.00449 0.00448 -0.00001 2.04555 R25 2.63350 0.00015 -0.00046 -0.00293 -0.00339 2.63011 R26 2.04752 -0.00006 -0.00274 0.00304 0.00030 2.04782 R27 2.62929 -0.00033 -0.00274 0.00597 0.00322 2.63251 R28 2.04809 -0.00008 0.00179 -0.00126 0.00052 2.04861 R29 2.62697 -0.00020 -0.00298 0.00255 -0.00044 2.62653 R30 2.04713 -0.00003 0.00014 -0.00026 -0.00012 2.04702 R31 2.04666 -0.00010 0.00207 -0.00186 0.00022 2.04688 A1 2.09529 -0.00009 -0.00035 0.00084 0.00049 2.09578 A2 2.09342 0.00011 0.00107 -0.00385 -0.00278 2.09064 A3 2.09447 -0.00002 -0.00072 0.00301 0.00229 2.09675 A4 2.09538 0.00012 0.00027 -0.00163 -0.00134 2.09404 A5 2.09412 -0.00008 -0.00004 -0.00003 -0.00006 2.09406 A6 2.09368 -0.00004 -0.00027 0.00164 0.00139 2.09506 A7 2.09337 -0.00007 0.00031 0.00072 0.00105 2.09442 A8 2.09613 0.00008 -0.00105 0.00031 -0.00071 2.09542 A9 2.09368 -0.00001 0.00065 -0.00102 -0.00034 2.09333 A10 2.09988 -0.00006 -0.00070 0.00082 0.00012 2.10001 A11 2.08948 -0.00004 0.00025 0.00281 0.00308 2.09256 A12 2.09356 0.00009 0.00043 -0.00367 -0.00322 2.09034 A13 2.08311 0.00024 -0.00070 -0.00084 -0.00154 2.08157 A14 2.12565 -0.00006 0.00136 -0.00344 -0.00207 2.12359 A15 2.07432 -0.00019 -0.00077 0.00440 0.00364 2.07797 A16 2.09930 -0.00014 0.00112 0.00007 0.00119 2.10049 A17 2.11649 -0.00002 -0.00200 0.00382 0.00183 2.11832 A18 2.06739 0.00017 0.00086 -0.00390 -0.00303 2.06437 A19 2.06108 0.00011 -0.00343 0.00359 0.00024 2.06132 A20 2.12894 0.00005 -0.00418 0.00740 0.00330 2.13224 A21 2.09194 -0.00019 0.00425 -0.00824 -0.00390 2.08804 A22 2.18270 0.00057 -0.00448 0.00693 0.00245 2.18514 A23 2.01885 -0.00036 0.00510 -0.00849 -0.00339 2.01546 A24 2.08031 -0.00021 -0.00036 0.00127 0.00091 2.08122 A25 2.16471 -0.00048 0.00803 -0.01390 -0.00587 2.15885 A26 2.08064 0.00004 -0.00172 0.00227 0.00056 2.08120 A27 2.03679 0.00044 -0.00664 0.01198 0.00535 2.04214 A28 2.06431 0.00009 0.00200 -0.00014 0.00167 2.06598 A29 2.09638 0.00032 -0.00276 0.00270 -0.00025 2.09613 A30 2.12208 -0.00042 0.00109 -0.00196 -0.00107 2.12101 A31 2.06947 -0.00002 0.00114 -0.00441 -0.00326 2.06621 A32 2.13126 0.00008 -0.00232 0.00547 0.00317 2.13443 A33 2.08218 -0.00006 0.00125 -0.00124 0.00002 2.08220 A34 2.09943 0.00016 -0.00099 -0.00005 -0.00103 2.09840 A35 2.06862 -0.00012 -0.00094 0.00383 0.00289 2.07151 A36 2.11514 -0.00004 0.00191 -0.00378 -0.00187 2.11327 A37 2.09537 -0.00006 -0.00036 0.00096 0.00061 2.09598 A38 2.09293 0.00008 0.00108 -0.00394 -0.00286 2.09008 A39 2.09488 -0.00002 -0.00073 0.00298 0.00225 2.09713 A40 2.09561 -0.00004 0.00024 0.00007 0.00032 2.09593 A41 2.09432 0.00001 -0.00059 0.00132 0.00076 2.09508 A42 2.09326 0.00003 0.00028 -0.00138 -0.00108 2.09218 A43 2.09288 0.00012 -0.00015 -0.00099 -0.00112 2.09176 A44 2.09670 -0.00004 0.00133 -0.00137 -0.00001 2.09669 A45 2.09360 -0.00009 -0.00124 0.00235 0.00113 2.09473 A46 2.10084 -0.00013 -0.00006 0.00124 0.00119 2.10203 A47 2.09752 0.00004 0.00045 0.00137 0.00183 2.09935 A48 2.08460 0.00009 -0.00043 -0.00259 -0.00301 2.08159 D1 -0.00196 0.00005 0.00202 -0.00361 -0.00158 -0.00353 D2 -3.13869 -0.00000 -0.00088 0.00052 -0.00035 -3.13904 D3 3.13685 0.00004 0.00202 -0.00380 -0.00178 3.13507 D4 0.00011 -0.00000 -0.00087 0.00032 -0.00055 -0.00044 D5 -0.00570 -0.00001 -0.00151 0.00293 0.00143 -0.00427 D6 3.13258 -0.00001 -0.00017 0.00049 0.00031 3.13290 D7 3.13869 -0.00001 -0.00151 0.00314 0.00164 3.14032 D8 -0.00622 -0.00001 -0.00018 0.00069 0.00052 -0.00570 D9 0.00840 -0.00007 -0.00243 0.00520 0.00278 0.01117 D10 -3.12854 -0.00005 0.00037 0.00331 0.00370 -3.12484 D11 -3.13805 -0.00003 0.00048 0.00107 0.00154 -3.13651 D12 0.00820 -0.00000 0.00328 -0.00082 0.00247 0.01067 D13 -0.00721 0.00007 0.00232 -0.00614 -0.00384 -0.01105 D14 -3.12438 0.00004 0.00146 -0.00447 -0.00299 -3.12737 D15 3.12973 0.00005 -0.00051 -0.00425 -0.00476 3.12497 D16 0.01256 0.00002 -0.00136 -0.00258 -0.00392 0.00864 D17 -0.00039 -0.00004 -0.00174 0.00542 0.00366 0.00326 D18 -3.12638 -0.00002 0.00394 -0.00387 0.00007 -3.12631 D19 3.11672 -0.00001 -0.00094 0.00384 0.00290 3.11962 D20 -0.00927 0.00000 0.00474 -0.00546 -0.00068 -0.00995 D21 0.00686 0.00001 0.00137 -0.00382 -0.00246 0.00440 D22 -3.13152 0.00001 0.00008 -0.00146 -0.00138 -3.13290 D23 3.13331 -0.00000 -0.00415 0.00512 0.00098 3.13429 D24 -0.00507 -0.00000 -0.00544 0.00749 0.00205 -0.00301 D25 -0.23326 -0.00031 -0.03575 0.03261 -0.00317 -0.23643 D26 2.96166 0.00040 0.03113 -0.02699 0.00419 2.96586 D27 2.92386 -0.00030 -0.03006 0.02341 -0.00670 2.91716 D28 -0.16440 0.00041 0.03682 -0.03619 0.00066 -0.16374 D29 2.18793 0.00019 0.11897 -0.24639 -0.12747 2.06047 D30 -1.00972 0.00014 0.12441 -0.25250 -0.12814 -1.13786 D31 -1.00582 -0.00050 0.05315 -0.18761 -0.13442 -1.14023 D32 2.07972 -0.00055 0.05859 -0.19372 -0.13509 1.94463 D33 -0.15559 0.00001 -0.00403 0.00765 0.00363 -0.15196 D34 3.03669 -0.00005 0.00373 -0.00123 0.00250 3.03919 D35 3.04388 0.00007 -0.00979 0.01424 0.00444 3.04833 D36 -0.04703 0.00001 -0.00204 0.00536 0.00332 -0.04370 D37 2.46772 0.00028 -0.07967 0.18817 0.10849 2.57622 D38 -0.70427 -0.00009 -0.08343 0.21007 0.12664 -0.57763 D39 -0.72339 0.00033 -0.08713 0.19660 0.10947 -0.61391 D40 2.38780 -0.00005 -0.09088 0.21850 0.12762 2.51542 D41 2.92358 -0.00019 -0.00092 0.00578 0.00485 2.92843 D42 -0.24300 -0.00018 0.00432 -0.00270 0.00162 -0.24138 D43 -0.18714 0.00018 0.00297 -0.01654 -0.01359 -0.20072 D44 2.92946 0.00018 0.00821 -0.02503 -0.01681 2.91265 D45 3.12863 -0.00005 0.00387 -0.00502 -0.00114 3.12749 D46 -0.01128 -0.00001 0.00492 -0.00703 -0.00212 -0.01340 D47 0.01131 -0.00005 -0.00119 0.00312 0.00193 0.01325 D48 -3.12860 -0.00001 -0.00014 0.00111 0.00096 -3.12764 D49 -3.12107 0.00008 -0.00416 0.00469 0.00054 -3.12054 D50 -0.00232 0.00002 -0.00451 0.00536 0.00088 -0.00144 D51 -0.00465 0.00009 0.00116 -0.00389 -0.00276 -0.00741 D52 3.11410 0.00003 0.00080 -0.00322 -0.00241 3.11169 D53 -0.00982 0.00004 0.00186 -0.00352 -0.00166 -0.01148 D54 3.13502 0.00004 0.00121 -0.00317 -0.00195 3.13307 D55 3.13005 -0.00001 0.00079 -0.00144 -0.00066 3.12939 D56 -0.00830 -0.00000 0.00015 -0.00109 -0.00094 -0.00924 D57 0.00158 -0.00005 -0.00247 0.00463 0.00217 0.00375 D58 -3.13790 -0.00000 0.00048 0.00052 0.00101 -3.13689 D59 3.13992 -0.00005 -0.00181 0.00426 0.00245 -3.14082 D60 0.00045 -0.00001 0.00113 0.00015 0.00129 0.00173 D61 0.00507 0.00008 0.00240 -0.00538 -0.00298 0.00209 D62 -3.13207 0.00005 -0.00043 -0.00338 -0.00379 -3.13586 D63 -3.13864 0.00003 -0.00053 -0.00128 -0.00182 -3.14046 D64 0.00741 0.00000 -0.00336 0.00072 -0.00263 0.00478 D65 -0.00349 -0.00010 -0.00174 0.00503 0.00328 -0.00021 D66 -3.12241 -0.00004 -0.00145 0.00432 0.00287 -3.11954 D67 3.13365 -0.00007 0.00106 0.00303 0.00409 3.13774 D68 0.01473 -0.00001 0.00135 0.00231 0.00368 0.01841 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.558653 0.001800 NO RMS Displacement 0.177455 0.001200 NO Predicted change in Energy=-1.287567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016516 -0.124567 0.125389 2 6 0 0.150437 -0.339386 1.499418 3 6 0 1.411365 -0.339196 2.082394 4 6 0 2.538806 -0.112010 1.300681 5 6 0 2.412225 0.103779 -0.074373 6 6 0 1.137579 0.092499 -0.654729 7 1 0 1.058670 0.253307 -1.722764 8 6 0 3.600575 0.330900 -0.942979 9 6 0 4.917758 0.632589 -0.278425 10 6 0 6.012970 -0.118234 -0.369828 11 6 0 6.038804 -1.478228 -1.000506 12 6 0 7.285630 -1.912013 -1.703811 13 6 0 7.412056 -3.257012 -2.063625 14 6 0 8.547306 -3.698581 -2.733538 15 6 0 9.558010 -2.799632 -3.061352 16 6 0 9.436753 -1.455752 -2.715074 17 6 0 8.305114 -1.014934 -2.039134 18 1 0 8.211164 0.035632 -1.792714 19 1 0 10.220536 -0.754505 -2.974559 20 1 0 10.440967 -3.144072 -3.587634 21 1 0 8.640803 -4.744357 -3.001732 22 1 0 6.611291 -3.940057 -1.810746 23 8 0 5.066785 -2.205160 -0.922835 24 1 0 6.939295 0.238856 0.070453 25 1 0 4.960704 1.569329 0.270113 26 8 0 3.523084 0.340978 -2.156365 27 1 0 3.522189 -0.125346 1.754692 28 1 0 1.517946 -0.521127 3.145366 29 1 0 -0.728972 -0.511684 2.108858 30 1 0 -0.968014 -0.131404 -0.327018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397153 0.000000 3 C 2.412786 1.389173 0.000000 4 C 2.782699 2.407385 1.390615 0.000000 5 C 2.414843 2.790860 2.418593 1.397627 0.000000 6 C 1.382926 2.408594 2.784450 2.414310 1.400593 7 H 2.155120 3.399798 3.867128 3.386072 2.138145 8 C 3.767537 4.279958 3.794015 2.521415 1.489374 9 C 4.975794 5.180040 4.337352 2.950834 2.568847 10 C 6.016871 6.157295 5.218906 3.854926 3.619661 11 C 6.274391 6.497649 5.675813 4.405906 4.063563 12 C 7.705904 7.977770 7.163525 5.899096 5.519834 13 C 8.324542 8.598775 7.855662 6.705085 6.344317 14 C 9.680982 9.985465 9.241230 8.077159 7.692095 15 C 10.409198 10.740385 9.943827 8.690218 8.271281 16 C 9.928803 10.258844 9.416435 8.094048 7.664818 17 C 8.612710 8.914958 8.060236 6.724579 6.311732 18 H 8.417662 8.715164 7.835447 6.462704 6.048556 19 H 10.683095 11.027044 10.165960 8.814730 8.373617 20 H 11.470533 11.816910 11.024984 9.774108 9.346242 21 H 10.271303 10.571208 9.875149 8.786568 8.418375 22 H 7.861147 8.103373 7.427111 6.396879 6.082743 23 O 5.561731 5.789551 5.086779 3.964339 3.619085 24 H 6.932529 6.961674 5.911012 4.582671 4.531400 25 H 5.228310 5.319122 4.418669 3.123230 2.959942 26 O 4.209412 5.020198 4.784252 3.622868 2.371700 27 H 3.865795 3.388169 2.146788 1.083211 2.151743 28 H 3.395852 2.147616 1.083682 2.147648 3.399553 29 H 2.154011 1.083727 2.147440 3.389876 3.874585 30 H 1.083522 2.151757 3.392623 3.866208 3.397816 6 7 8 9 10 6 C 0.000000 7 H 1.082951 0.000000 8 C 2.491239 2.659956 0.000000 9 C 3.837064 4.137939 1.505863 0.000000 10 C 4.888252 5.149133 2.519896 1.331006 0.000000 11 C 5.158367 5.321804 3.036645 2.496736 1.499335 12 C 6.551120 6.592723 4.380543 3.756800 2.572318 13 C 7.250743 7.266639 5.353163 4.953530 3.831230 14 C 8.578915 8.527529 6.626686 6.161188 4.982858 15 C 9.222793 9.129679 7.055407 6.407555 5.196298 16 C 8.690131 8.608010 6.355582 5.542539 4.360209 17 C 7.383532 7.363388 5.014531 4.157958 2.973984 18 H 7.164764 7.156147 4.697528 3.673683 2.623040 19 H 9.412711 9.301746 7.009230 6.108406 4.989296 20 H 10.277663 10.151228 8.115454 7.464574 6.254369 21 H 9.230491 9.170668 7.443158 7.084421 5.935776 22 H 6.896333 6.958710 5.297028 5.111277 4.128022 23 O 4.559580 4.769584 2.929467 2.913811 2.357190 24 H 5.848694 6.147975 3.490354 2.088864 1.086020 25 H 4.201505 4.574860 2.203464 1.086379 2.089176 26 O 2.829714 2.503803 1.215899 2.357290 3.098729 27 H 3.396930 4.278435 2.737103 2.579853 3.273778 28 H 3.868067 4.950694 4.666676 4.961061 5.720503 29 H 3.389169 4.296766 5.363640 6.236509 7.193919 30 H 2.142673 2.490694 4.633048 5.935349 6.981127 11 12 13 14 15 11 C 0.000000 12 C 1.495788 0.000000 13 C 2.485984 1.398024 0.000000 14 C 3.771731 2.417434 1.390165 0.000000 15 C 4.286958 2.791863 2.410347 1.391795 0.000000 16 C 3.806088 2.420363 2.787171 2.412828 1.393064 17 C 2.535656 1.398764 2.413518 2.782591 2.408283 18 H 2.763786 2.158203 3.399040 3.865552 3.385581 19 H 4.680550 3.401220 3.870388 3.394904 2.151516 20 H 5.370969 3.875940 3.392589 2.150096 1.084078 21 H 4.630649 3.397538 2.145241 1.083659 2.150994 22 H 2.654210 2.139890 1.082461 2.158242 3.398196 23 O 1.216258 2.370471 2.812133 4.197974 5.009766 24 H 2.214998 2.809662 4.122971 5.094259 5.089036 25 H 3.473381 4.628326 5.894831 7.045318 7.163917 26 O 3.312758 4.408801 5.298891 6.472556 6.863146 27 H 3.969226 5.414509 6.286330 7.626534 8.171733 28 H 6.208257 7.662589 8.328217 9.698950 10.409494 29 H 7.510336 8.985055 9.551062 10.938668 11.738304 30 H 7.166799 8.555043 9.111026 10.443055 11.197911 16 17 18 19 20 16 C 0.000000 17 C 1.389899 0.000000 18 H 2.139402 1.083161 0.000000 19 H 1.083235 2.147483 2.461433 0.000000 20 H 2.149473 3.390125 4.278350 2.476789 0.000000 21 H 3.395678 3.866248 4.949203 4.291295 2.478867 22 H 3.869471 3.387852 4.285559 4.952661 4.296200 23 O 4.782296 3.626230 3.957898 5.733684 6.071618 24 H 4.107086 2.808525 2.265026 4.585347 6.089952 25 H 6.172315 4.816235 4.144028 6.602570 8.193390 26 O 6.205794 4.971927 4.712067 6.835598 7.877259 27 H 7.531988 6.169348 5.881878 8.223716 9.247845 28 H 9.895746 8.555031 8.336293 10.641571 11.481874 29 H 11.291747 9.953583 9.769742 12.074429 12.811988 30 H 10.757131 9.471160 9.296960 11.514399 12.242248 21 22 23 24 25 21 H 0.000000 22 H 2.486818 0.000000 23 O 4.852107 2.486716 0.000000 24 H 6.096381 4.594541 3.235140 0.000000 25 H 8.006918 6.116187 3.959943 2.392665 0.000000 26 O 7.264044 5.289966 3.222953 4.079173 3.076263 27 H 8.376100 6.066871 3.725661 3.826998 2.673055 28 H 10.312981 7.886336 5.655129 6.278829 4.948704 29 H 11.481565 8.999806 6.756465 7.969989 6.331194 30 H 10.989213 8.611222 6.408920 7.925945 6.196673 26 27 28 29 30 26 O 0.000000 27 H 3.938759 0.000000 28 H 5.733424 2.471358 0.000000 29 H 6.082692 4.283347 2.474486 0.000000 30 H 4.872331 4.949290 4.288278 2.476943 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.890563 -0.548439 0.938797 2 6 0 5.219849 -0.864233 -0.381765 3 6 0 4.317840 -0.599216 -1.404480 4 6 0 3.093012 -0.007579 -1.115392 5 6 0 2.757112 0.311151 0.203299 6 6 0 3.669153 0.031663 1.228837 7 1 0 3.389154 0.277716 2.245618 8 6 0 1.446162 0.927586 0.549206 9 6 0 0.608563 1.488118 -0.569658 10 6 0 -0.605378 1.059839 -0.908042 11 6 0 -1.240823 -0.173319 -0.339239 12 6 0 -2.726880 -0.193768 -0.170129 13 6 0 -3.347172 -1.414933 0.109991 14 6 0 -4.724167 -1.475204 0.291124 15 6 0 -5.490337 -0.316270 0.207759 16 6 0 -4.879942 0.906576 -0.061853 17 6 0 -3.504129 0.966428 -0.249940 18 1 0 -3.036679 1.925142 -0.438614 19 1 0 -5.474890 1.809827 -0.121625 20 1 0 -6.563534 -0.363560 0.353480 21 1 0 -5.197928 -2.427151 0.500088 22 1 0 -2.734537 -2.304401 0.182434 23 8 0 -0.553415 -1.130828 -0.039351 24 1 0 -1.164006 1.596048 -1.669523 25 1 0 1.034604 2.341226 -1.090152 26 8 0 1.069125 1.044507 1.699242 27 1 0 2.385544 0.186224 -1.912435 28 1 0 4.565550 -0.857868 -2.427274 29 1 0 6.176479 -1.320968 -0.606965 30 1 0 5.594011 -0.762079 1.734748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3683856 0.1710278 0.1681407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1130.5013403179 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.41D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.45D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.987936 0.154801 -0.004053 -0.001621 Ang= 17.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574424909 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0041 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 -0.002020914 -0.000484905 0.003164450 2 6 -0.000453498 -0.000033337 -0.002527454 3 6 0.000999476 0.000243119 0.000985195 4 6 0.000071541 -0.000057821 -0.001042037 5 6 -0.001844912 0.000402143 0.001633201 6 6 0.003099421 0.000259741 -0.001940875 7 1 -0.000317118 -0.000088878 0.000216900 8 6 -0.000737623 -0.001877615 -0.001095312 9 6 -0.000155798 -0.001106649 -0.000840031 10 6 0.002914563 -0.001505422 0.001410401 11 6 0.000597274 0.004242507 -0.001679868 12 6 -0.001146352 0.000054501 0.000840247 13 6 0.003005647 -0.001039951 -0.001284583 14 6 -0.003312510 -0.000238030 0.001351554 15 6 0.001254737 0.001774855 0.000211525 16 6 -0.000773516 -0.001641655 -0.000403869 17 6 0.000585824 0.000415619 0.000283197 18 1 -0.000014061 -0.000373264 0.000118825 19 1 -0.000173436 0.000071018 -0.000161913 20 1 -0.000182064 0.000004015 0.000206814 21 1 0.000157897 0.000231397 -0.000177085 22 1 -0.000025208 0.000230913 0.000081389 23 8 -0.000971142 -0.001909870 0.000345885 24 1 -0.000828803 0.000211076 -0.000401354 25 1 -0.000050446 0.000637991 -0.000414173 26 8 0.000139878 0.001426810 0.001313689 27 1 -0.000087925 -0.000207495 0.000256269 28 1 0.000083107 0.000263542 -0.000164831 29 1 0.000048824 -0.000054884 -0.000069867 30 1 0.000137137 0.000150527 -0.000216287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242507 RMS 0.001207583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630045 RMS 0.000564124 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.51D-04 DEPred=-1.29D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 4.2426D-01 1.0664D+00 Trust test= 1.17D+00 RLast= 3.55D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- -1.21378 0.00005 0.00718 0.00806 0.00850 Eigenvalues --- 0.00975 0.01715 0.01764 0.01906 0.01939 Eigenvalues --- 0.02083 0.02126 0.02139 0.02157 0.02169 Eigenvalues --- 0.02178 0.02182 0.02189 0.02191 0.02199 Eigenvalues --- 0.02201 0.02206 0.02213 0.02222 0.02315 Eigenvalues --- 0.02398 0.03075 0.04038 0.15647 0.15816 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16029 0.16637 Eigenvalues --- 0.21044 0.21811 0.22000 0.22000 0.22065 Eigenvalues --- 0.22762 0.23011 0.23990 0.24106 0.24656 Eigenvalues --- 0.24979 0.25024 0.25313 0.27598 0.28547 Eigenvalues --- 0.31783 0.32597 0.33267 0.34714 0.34923 Eigenvalues --- 0.35133 0.35260 0.35309 0.35425 0.35589 Eigenvalues --- 0.35770 0.35790 0.35867 0.35977 0.37054 Eigenvalues --- 0.41348 0.42194 0.42426 0.42588 0.44003 Eigenvalues --- 0.45734 0.46399 0.46617 0.46804 0.47164 Eigenvalues --- 0.47459 0.59045 0.88646 0.97025 Eigenvalue 2 is 4.74D-05 Eigenvector: D31 D32 D38 D40 D29 1 0.38647 0.38389 -0.35514 -0.35474 0.35423 D30 D37 D39 D44 D43 1 0.35165 -0.30977 -0.30937 0.03845 0.03082 Use linear search instead of GDIIS. RFO step: Lambda=-1.21381946D+00 EMin=-1.21378286D+00 I= 1 Eig= -1.21D+00 Dot1= 4.00D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.00D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.35D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11681234 RMS(Int)= 0.00466731 Iteration 2 RMS(Cart)= 0.00866732 RMS(Int)= 0.00033008 Iteration 3 RMS(Cart)= 0.00004700 RMS(Int)= 0.00032936 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64024 -0.00172 0.00000 -0.15505 -0.15540 2.48483 R2 2.61335 0.00196 0.00000 0.18766 0.18733 2.80068 R3 2.04756 -0.00004 0.00000 -0.01037 -0.01037 2.03719 R4 2.62516 0.00102 0.00000 0.09062 0.09059 2.71574 R5 2.04795 -0.00007 0.00000 0.00987 0.00987 2.05782 R6 2.62788 -0.00034 0.00000 -0.03431 -0.03398 2.59391 R7 2.04786 -0.00020 0.00000 -0.01268 -0.01268 2.03518 R8 2.64113 -0.00076 0.00000 -0.06200 -0.06164 2.57950 R9 2.04697 0.00003 0.00000 0.00854 0.00854 2.05551 R10 2.64674 -0.00090 0.00000 -0.08953 -0.08948 2.55726 R11 2.81451 0.00034 0.00000 0.05929 0.05929 2.87380 R12 2.04648 -0.00020 0.00000 -0.02951 -0.02951 2.01697 R13 2.84567 0.00056 0.00000 0.03246 0.03246 2.87813 R14 2.29772 -0.00131 0.00000 -0.07042 -0.07042 2.22730 R15 2.51524 0.00055 0.00000 0.04712 0.04712 2.56236 R16 2.05296 0.00034 0.00000 0.03728 0.03728 2.09024 R17 2.83333 -0.00156 0.00000 -0.13601 -0.13601 2.69732 R18 2.05228 -0.00080 0.00000 -0.08621 -0.08621 1.96607 R19 2.82663 -0.00087 0.00000 -0.07318 -0.07318 2.75345 R20 2.29840 0.00194 0.00000 0.15060 0.15060 2.44900 R21 2.64188 0.00038 0.00000 0.05181 0.05206 2.69395 R22 2.64328 -0.00030 0.00000 -0.00973 -0.00930 2.63398 R23 2.62703 -0.00263 0.00000 -0.22103 -0.22119 2.40584 R24 2.04555 -0.00011 0.00000 0.00739 0.00739 2.05295 R25 2.63011 0.00091 0.00000 0.10077 0.10034 2.73045 R26 2.04782 -0.00017 0.00000 -0.00530 -0.00530 2.04252 R27 2.63251 -0.00133 0.00000 -0.11454 -0.11480 2.51771 R28 2.04861 -0.00025 0.00000 -0.02870 -0.02870 2.01991 R29 2.62653 -0.00040 0.00000 -0.00825 -0.00810 2.61843 R30 2.04702 -0.00004 0.00000 -0.00140 -0.00140 2.04562 R31 2.04688 -0.00033 0.00000 -0.03690 -0.03690 2.00997 A1 2.09578 -0.00027 0.00000 -0.02337 -0.02410 2.07168 A2 2.09064 0.00042 0.00000 0.04473 0.04510 2.13574 A3 2.09675 -0.00015 0.00000 -0.02135 -0.02099 2.07576 A4 2.09404 0.00038 0.00000 0.03719 0.03675 2.13079 A5 2.09406 -0.00021 0.00000 -0.01786 -0.01765 2.07641 A6 2.09506 -0.00017 0.00000 -0.01929 -0.01908 2.07598 A7 2.09442 -0.00026 0.00000 -0.02805 -0.02775 2.06667 A8 2.09542 0.00025 0.00000 0.02622 0.02608 2.12149 A9 2.09333 0.00000 0.00000 0.00182 0.00167 2.09501 A10 2.10001 -0.00010 0.00000 -0.00417 -0.00349 2.09652 A11 2.09256 -0.00026 0.00000 -0.03675 -0.03709 2.05547 A12 2.09034 0.00036 0.00000 0.04107 0.04071 2.13106 A13 2.08157 0.00070 0.00000 0.06463 0.06500 2.14657 A14 2.12359 0.00014 0.00000 0.02961 0.02943 2.15302 A15 2.07797 -0.00084 0.00000 -0.09422 -0.09441 1.98356 A16 2.10049 -0.00046 0.00000 -0.04609 -0.04640 2.05409 A17 2.11832 -0.00012 0.00000 -0.01298 -0.01283 2.10550 A18 2.06437 0.00057 0.00000 0.05909 0.05923 2.12360 A19 2.06132 0.00063 0.00000 0.08116 0.08102 2.14234 A20 2.13224 0.00007 0.00000 0.00552 0.00533 2.13758 A21 2.08804 -0.00075 0.00000 -0.08848 -0.08859 1.99944 A22 2.18514 0.00156 0.00000 0.14207 0.14206 2.32720 A23 2.01546 -0.00105 0.00000 -0.10145 -0.10146 1.91400 A24 2.08122 -0.00052 0.00000 -0.04151 -0.04153 2.03969 A25 2.15885 -0.00113 0.00000 -0.09461 -0.09464 2.06421 A26 2.08120 0.00010 0.00000 0.00969 0.00966 2.09086 A27 2.04214 0.00103 0.00000 0.08556 0.08553 2.12767 A28 2.06598 0.00045 0.00000 0.04684 0.04640 2.11238 A29 2.09613 0.00057 0.00000 0.03374 0.03322 2.12935 A30 2.12101 -0.00103 0.00000 -0.08120 -0.08157 2.03943 A31 2.06621 0.00009 0.00000 0.01687 0.01651 2.08273 A32 2.13443 0.00017 0.00000 0.01501 0.01467 2.14911 A33 2.08220 -0.00026 0.00000 -0.03176 -0.03108 2.05112 A34 2.09840 0.00052 0.00000 0.05381 0.05386 2.15227 A35 2.07151 -0.00049 0.00000 -0.05406 -0.05409 2.01742 A36 2.11327 -0.00004 0.00000 0.00025 0.00022 2.11349 A37 2.09598 -0.00016 0.00000 -0.01393 -0.01453 2.08145 A38 2.09008 0.00034 0.00000 0.03862 0.03892 2.12900 A39 2.09713 -0.00019 0.00000 -0.02470 -0.02440 2.07273 A40 2.09593 -0.00014 0.00000 -0.01539 -0.01610 2.07983 A41 2.09508 0.00000 0.00000 0.00013 0.00048 2.09555 A42 2.09218 0.00013 0.00000 0.01525 0.01560 2.10777 A43 2.09176 0.00040 0.00000 0.03941 0.03928 2.13104 A44 2.09669 -0.00012 0.00000 -0.01422 -0.01416 2.08253 A45 2.09473 -0.00027 0.00000 -0.02519 -0.02512 2.06961 A46 2.10203 -0.00037 0.00000 -0.03210 -0.03152 2.07051 A47 2.09935 0.00005 0.00000 -0.00252 -0.00282 2.09653 A48 2.08159 0.00031 0.00000 0.03450 0.03421 2.11580 D1 -0.00353 0.00010 0.00000 0.00761 0.00769 0.00415 D2 -3.13904 0.00000 0.00000 0.00040 0.00033 -3.13871 D3 3.13507 0.00011 0.00000 0.00956 0.00970 -3.13842 D4 -0.00044 0.00001 0.00000 0.00235 0.00234 0.00190 D5 -0.00427 -0.00004 0.00000 -0.00312 -0.00297 -0.00724 D6 3.13290 -0.00000 0.00000 0.00166 0.00158 3.13448 D7 3.14032 -0.00005 0.00000 -0.00520 -0.00502 3.13530 D8 -0.00570 -0.00001 0.00000 -0.00041 -0.00047 -0.00617 D9 0.01117 -0.00017 0.00000 -0.01488 -0.01500 -0.00382 D10 -3.12484 -0.00014 0.00000 -0.01436 -0.01461 -3.13945 D11 -3.13651 -0.00007 0.00000 -0.00766 -0.00764 3.13904 D12 0.01067 -0.00004 0.00000 -0.00713 -0.00725 0.00342 D13 -0.01105 0.00019 0.00000 0.01795 0.01754 0.00649 D14 -3.12737 0.00011 0.00000 0.01041 0.01015 -3.11722 D15 3.12497 0.00015 0.00000 0.01750 0.01723 -3.14098 D16 0.00864 0.00007 0.00000 0.00996 0.00985 0.01850 D17 0.00326 -0.00013 0.00000 -0.01325 -0.01356 -0.01030 D18 -3.12631 -0.00011 0.00000 -0.01509 -0.01543 3.14145 D19 3.11962 -0.00005 0.00000 -0.00685 -0.00701 3.11262 D20 -0.00995 -0.00004 0.00000 -0.00869 -0.00887 -0.01882 D21 0.00440 0.00005 0.00000 0.00603 0.00598 0.01038 D22 -3.13290 0.00002 0.00000 0.00156 0.00157 -3.13134 D23 3.13429 0.00005 0.00000 0.00864 0.00843 -3.14047 D24 -0.00301 0.00001 0.00000 0.00417 0.00401 0.00100 D25 -0.23643 -0.00040 0.00000 -0.00779 -0.00823 -0.24466 D26 2.96586 0.00062 0.00000 0.02982 0.03006 2.99592 D27 2.91716 -0.00040 0.00000 -0.01068 -0.01093 2.90623 D28 -0.16374 0.00062 0.00000 0.02692 0.02736 -0.13638 D29 2.06047 0.00031 0.00000 0.01522 0.01481 2.07527 D30 -1.13786 0.00013 0.00000 -0.00545 -0.00578 -1.14364 D31 -1.14023 -0.00066 0.00000 -0.01821 -0.01788 -1.15811 D32 1.94463 -0.00084 0.00000 -0.03888 -0.03847 1.90616 D33 -0.15196 0.00009 0.00000 0.01465 0.01449 -0.13748 D34 3.03919 -0.00008 0.00000 -0.00353 -0.00344 3.03575 D35 3.04833 0.00029 0.00000 0.03751 0.03742 3.08575 D36 -0.04370 0.00012 0.00000 0.01933 0.01949 -0.02421 D37 2.57622 0.00051 0.00000 0.02562 0.02638 2.60260 D38 -0.57763 -0.00034 0.00000 -0.03071 -0.03172 -0.60935 D39 -0.61391 0.00065 0.00000 0.04158 0.04258 -0.57133 D40 2.51542 -0.00020 0.00000 -0.01476 -0.01551 2.49991 D41 2.92843 -0.00047 0.00000 -0.03560 -0.03469 2.89374 D42 -0.24138 -0.00044 0.00000 -0.03101 -0.03004 -0.27142 D43 -0.20072 0.00038 0.00000 0.02071 0.01974 -0.18099 D44 2.91265 0.00042 0.00000 0.02530 0.02438 2.93703 D45 3.12749 -0.00006 0.00000 -0.00076 -0.00105 3.12644 D46 -0.01340 0.00001 0.00000 0.00245 0.00226 -0.01114 D47 0.01325 -0.00010 0.00000 -0.00595 -0.00614 0.00711 D48 -3.12764 -0.00003 0.00000 -0.00274 -0.00283 -3.13047 D49 -3.12054 0.00014 0.00000 0.00710 0.00679 -3.11374 D50 -0.00144 0.00004 0.00000 0.00124 0.00113 -0.00031 D51 -0.00741 0.00018 0.00000 0.01249 0.01209 0.00468 D52 3.11169 0.00007 0.00000 0.00663 0.00643 3.11811 D53 -0.01148 0.00007 0.00000 0.00474 0.00474 -0.00674 D54 3.13307 0.00008 0.00000 0.00534 0.00548 3.13855 D55 3.12939 -0.00000 0.00000 0.00143 0.00123 3.13062 D56 -0.00924 0.00001 0.00000 0.00204 0.00197 -0.00727 D57 0.00375 -0.00011 0.00000 -0.00952 -0.00934 -0.00559 D58 -3.13689 -0.00002 0.00000 -0.00274 -0.00265 -3.13954 D59 -3.14082 -0.00012 0.00000 -0.01003 -0.00995 3.13242 D60 0.00173 -0.00002 0.00000 -0.00325 -0.00326 -0.00153 D61 0.00209 0.00018 0.00000 0.01549 0.01558 0.01767 D62 -3.13586 0.00014 0.00000 0.01460 0.01452 -3.12133 D63 -3.14046 0.00009 0.00000 0.00871 0.00884 -3.13162 D64 0.00478 0.00004 0.00000 0.00782 0.00778 0.01256 D65 -0.00021 -0.00021 0.00000 -0.01669 -0.01689 -0.01710 D66 -3.11954 -0.00011 0.00000 -0.01043 -0.01067 -3.13022 D67 3.13774 -0.00017 0.00000 -0.01578 -0.01582 3.12193 D68 0.01841 -0.00006 0.00000 -0.00952 -0.00960 0.00881 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.371254 0.001800 NO RMS Displacement 0.115018 0.001200 NO Predicted change in Energy=-2.224397D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052232 -0.107415 0.132980 2 6 0 0.039696 -0.338641 1.424138 3 6 0 1.305607 -0.387772 2.102620 4 6 0 2.448293 -0.189935 1.368277 5 6 0 2.367374 0.054268 0.027728 6 6 0 1.192912 0.103296 -0.642717 7 1 0 1.154647 0.286831 -1.693456 8 6 0 3.583967 0.283861 -0.855371 9 6 0 4.969343 0.570221 -0.291113 10 6 0 6.159848 -0.073316 -0.375604 11 6 0 6.188847 -1.364241 -0.983900 12 6 0 7.366776 -1.828480 -1.705013 13 6 0 7.484882 -3.210710 -2.033281 14 6 0 8.472218 -3.695241 -2.674550 15 6 0 9.533372 -2.815369 -3.107554 16 6 0 9.451572 -1.514563 -2.831369 17 6 0 8.389040 -0.977791 -2.122265 18 1 0 8.332647 0.064585 -1.918339 19 1 0 10.235830 -0.850205 -3.171018 20 1 0 10.367463 -3.208098 -3.648461 21 1 0 8.541112 -4.747972 -2.909617 22 1 0 6.665926 -3.843209 -1.702431 23 8 0 5.210040 -2.204402 -0.859158 24 1 0 7.014309 0.365572 0.024030 25 1 0 4.963798 1.544372 0.232788 26 8 0 3.509929 0.350626 -2.029782 27 1 0 3.401825 -0.252358 1.887922 28 1 0 1.371042 -0.579781 3.160317 29 1 0 -0.872240 -0.496788 1.997880 30 1 0 -0.999489 -0.066731 -0.380057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314916 0.000000 3 C 2.408694 1.437109 0.000000 4 C 2.790231 2.413829 1.372636 0.000000 5 C 2.427286 2.742704 2.372325 1.365011 0.000000 6 C 1.482055 2.407717 2.791186 2.388736 1.353241 7 H 2.224377 3.369528 3.858506 3.357831 2.118316 8 C 3.788388 4.259757 3.793643 2.541426 1.520748 9 C 5.084807 5.298069 4.480030 3.112412 2.671724 10 C 6.232957 6.384804 5.459316 4.102482 3.815994 11 C 6.463598 6.683005 5.858851 4.572032 4.199906 12 C 7.834664 8.105388 7.301471 6.026725 5.616150 13 C 8.433932 8.696742 7.953496 6.786966 6.410672 14 C 9.665452 9.958586 9.226105 8.057251 7.657038 15 C 10.474630 10.807418 10.036696 8.782045 8.331646 16 C 10.054338 10.395939 9.590133 8.272701 7.798815 17 C 8.780590 9.093791 8.268785 6.935206 6.476733 18 H 8.633869 8.950295 8.108763 6.744794 6.274692 19 H 10.831083 11.195459 10.381425 9.038080 8.541817 20 H 11.510151 11.858660 11.097135 9.848361 9.389292 21 H 10.229258 10.511789 9.822749 8.729176 8.354910 22 H 7.903072 8.121845 7.426405 6.368994 6.054859 23 O 5.750930 5.952055 5.226555 4.080048 3.737500 24 H 7.083191 7.148528 6.121875 4.792087 4.657352 25 H 5.281943 5.404797 4.540023 3.259589 3.000646 26 O 4.192413 4.944407 4.741414 3.600844 2.372046 27 H 3.877027 3.395062 2.111531 1.087728 2.150449 28 H 3.378403 2.201124 1.076973 2.126936 3.347807 29 H 2.074096 1.088953 2.183088 3.393596 3.831483 30 H 1.078034 2.099752 3.402972 3.867692 3.393626 6 7 8 9 10 6 C 0.000000 7 H 1.067334 0.000000 8 C 2.407275 2.569823 0.000000 9 C 3.821397 4.074160 1.523041 0.000000 10 C 4.977248 5.188301 2.644412 1.355942 0.000000 11 C 5.218183 5.345341 3.085151 2.389411 1.427359 12 C 6.555672 6.562409 4.415147 3.674311 2.510898 13 C 7.246047 7.240175 5.368113 4.864002 3.787723 14 C 8.458459 8.388461 6.560309 6.012077 4.873454 15 C 9.173729 9.045791 7.076226 6.342311 5.134498 16 C 8.695581 8.566144 6.447300 5.557841 4.352404 17 C 7.425771 7.356601 5.126940 4.176576 2.972911 18 H 7.252898 7.184960 4.871134 3.770324 2.668352 19 H 9.438000 9.270595 7.134116 6.168253 5.003152 20 H 10.206479 10.045524 8.124712 7.395078 6.184050 21 H 9.092287 9.021538 7.356123 6.920785 5.826152 22 H 6.830211 6.887053 5.220028 4.934427 4.028483 23 O 4.637848 4.832029 2.972471 2.842383 2.382748 24 H 5.865323 6.106685 3.542213 2.079203 1.040401 25 H 4.130713 4.449882 2.162616 1.106107 2.101806 26 O 2.711768 2.380028 1.178634 2.280587 3.152475 27 H 3.377857 4.262253 2.801136 2.807480 3.572436 28 H 3.867995 4.935276 4.665690 5.116898 5.974270 29 H 3.405540 4.283490 5.348667 6.364125 7.433910 30 H 2.214615 2.547611 4.621353 6.003380 7.159341 11 12 13 14 15 11 C 0.000000 12 C 1.457065 0.000000 13 C 2.488042 1.425576 0.000000 14 C 3.675002 2.376299 1.273118 0.000000 15 C 4.219185 2.763188 2.346629 1.444893 0.000000 16 C 3.752481 2.390313 2.716933 2.395638 1.332316 17 C 2.507203 1.393842 2.410673 2.774251 2.378441 18 H 2.740547 2.135910 3.385184 3.837659 3.339177 19 H 4.628800 3.367145 3.799229 3.383938 2.087904 20 H 5.287771 3.832030 3.304253 2.185810 1.068889 21 H 4.548754 3.369505 2.060767 1.080854 2.181447 22 H 2.624723 2.133150 1.086372 2.056599 3.354559 23 O 1.295953 2.346976 2.750659 4.019957 4.911187 24 H 2.165541 2.815615 4.152560 5.089011 5.125513 25 H 3.382470 4.572254 5.839669 6.943714 7.144664 26 O 3.348319 4.441762 5.336982 6.434989 6.889628 27 H 4.153449 5.578009 6.387412 7.640581 8.313825 28 H 6.403214 7.821733 8.442409 9.704559 10.531272 29 H 7.713782 9.130510 9.667322 10.926143 11.820238 30 H 7.329415 8.651800 9.197951 10.399231 11.222094 16 17 18 19 20 16 C 0.000000 17 C 1.385614 0.000000 18 H 2.139936 1.063632 0.000000 19 H 1.082494 2.127627 2.455230 0.000000 20 H 2.091544 3.349284 4.224246 2.409343 0.000000 21 H 3.360058 3.854518 4.918007 4.258284 2.500532 22 H 3.802225 3.369866 4.253872 4.884570 4.229867 23 O 4.728222 3.634014 4.002604 5.695359 5.948666 24 H 4.198626 2.881161 2.366729 4.697302 6.123883 25 H 6.235885 4.862084 4.262190 6.716712 8.176164 26 O 6.278901 5.057566 4.832479 6.926916 7.893695 27 H 7.775880 6.440510 6.237073 8.523727 9.375930 28 H 10.102924 8.792973 8.641290 10.896944 11.584606 29 H 11.442841 10.147821 10.019075 12.256901 12.867140 30 H 10.831889 9.592173 9.458980 11.603262 12.237575 21 22 23 24 25 21 H 0.000000 22 H 2.406702 0.000000 23 O 4.665851 2.348702 0.000000 24 H 6.089806 4.562442 3.261929 0.000000 25 H 7.890847 5.972297 3.912325 2.374394 0.000000 26 O 7.216828 5.258871 3.284647 4.061902 2.942446 27 H 8.345010 6.036490 3.824470 4.111688 2.899563 28 H 10.277539 7.895067 5.790810 6.525064 5.098073 29 H 11.435352 9.039623 6.933451 8.175415 6.429714 30 H 10.924090 8.646909 6.584635 8.035616 6.207416 26 27 28 29 30 26 O 0.000000 27 H 3.965309 0.000000 28 H 5.690133 2.418734 0.000000 29 H 6.011952 4.282460 2.527936 0.000000 30 H 4.819815 4.954770 4.291489 2.419861 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.969023 -0.467485 0.998145 2 6 0 5.304032 -0.848336 -0.215003 3 6 0 4.417966 -0.693271 -1.335772 4 6 0 3.183795 -0.132594 -1.119921 5 6 0 2.824182 0.270208 0.133747 6 6 0 3.631964 0.135372 1.211045 7 1 0 3.325615 0.449418 2.184043 8 6 0 1.477732 0.899505 0.455824 9 6 0 0.533840 1.421272 -0.619573 10 6 0 -0.729083 1.093135 -0.988261 11 6 0 -1.329576 -0.057236 -0.393779 12 6 0 -2.769125 -0.127096 -0.179637 13 6 0 -3.369533 -1.383438 0.125945 14 6 0 -4.615620 -1.528649 0.342764 15 6 0 -5.481152 -0.372931 0.289067 16 6 0 -4.954337 0.820851 0.019963 17 6 0 -3.602152 0.989231 -0.231372 18 1 0 -3.194586 1.950416 -0.434664 19 1 0 -5.597499 1.691279 -0.002217 20 1 0 -6.529038 -0.479751 0.470859 21 1 0 -5.048647 -2.492524 0.570091 22 1 0 -2.690201 -2.230127 0.168728 23 8 0 -0.640867 -1.112473 -0.091043 24 1 0 -1.221195 1.660073 -1.708568 25 1 0 0.996542 2.284149 -1.134184 26 8 0 1.125699 1.110057 1.560777 27 1 0 2.512693 -0.041441 -1.971075 28 1 0 4.700469 -1.010068 -2.325571 29 1 0 6.284340 -1.294328 -0.375954 30 1 0 5.631126 -0.579001 1.841555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3989312 0.1680817 0.1649819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1130.7581528715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.18D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.86D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999768 0.021406 -0.000454 -0.002533 Ang= 2.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.526439411 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0032 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 0.043437553 0.017717224 -0.086014269 2 6 0.010942886 -0.012668971 0.076446720 3 6 -0.019814726 0.001195766 -0.015165200 4 6 0.005146263 -0.006390288 0.038977894 5 6 0.036209234 0.009779631 -0.039130593 6 6 -0.069759733 -0.008689655 0.030607998 7 1 0.000836307 0.001622413 -0.008951682 8 6 0.023366493 -0.012564152 0.048937177 9 6 0.007256375 0.015712942 0.027966152 10 6 -0.066201935 0.013531670 -0.004939173 11 6 -0.048395245 -0.085929597 0.000955327 12 6 0.018957733 -0.001132151 -0.010361894 13 6 -0.100117104 0.039051942 0.062541057 14 6 0.107005472 -0.025092534 -0.064071896 15 6 -0.019786727 -0.050953979 0.001159229 16 6 0.015670877 0.042598256 -0.000770003 17 6 -0.019246984 -0.015365634 0.007980777 18 1 0.001158443 0.013718932 0.001522971 19 1 0.001685346 0.001705406 -0.000241774 20 1 0.007500557 -0.004531010 -0.005164241 21 1 0.000454510 -0.002217066 -0.000428544 22 1 0.000650274 0.001648612 0.000079789 23 8 0.047363107 0.056577471 -0.004206271 24 1 0.027471010 0.013829416 0.008355712 25 1 0.002721634 -0.007253857 -0.004381630 26 8 -0.012442876 0.003997206 -0.059838926 27 1 0.000481467 0.001315201 -0.005066842 28 1 -0.002821660 -0.001140890 0.003367000 29 1 0.003128799 0.000014392 0.001380855 30 1 -0.002857349 -0.000086699 -0.001545720 ------------------------------------------------------------------- Cartesian Forces: Max 0.107005472 RMS 0.032292661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115892215 RMS 0.016653715 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00685 0.00789 0.00856 0.00931 Eigenvalues --- 0.01741 0.01779 0.01894 0.01944 0.02110 Eigenvalues --- 0.02129 0.02133 0.02158 0.02162 0.02179 Eigenvalues --- 0.02185 0.02189 0.02191 0.02198 0.02201 Eigenvalues --- 0.02207 0.02212 0.02224 0.02250 0.02462 Eigenvalues --- 0.03126 0.03983 0.14493 0.15451 0.15826 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16035 0.16127 0.17758 Eigenvalues --- 0.20705 0.21802 0.21999 0.22007 0.22104 Eigenvalues --- 0.22447 0.23196 0.23726 0.24638 0.24816 Eigenvalues --- 0.25004 0.25269 0.26360 0.26827 0.31087 Eigenvalues --- 0.31927 0.32586 0.33620 0.34861 0.35132 Eigenvalues --- 0.35263 0.35311 0.35412 0.35605 0.35743 Eigenvalues --- 0.35800 0.35857 0.35946 0.35983 0.39353 Eigenvalues --- 0.41304 0.42015 0.42428 0.43293 0.45070 Eigenvalues --- 0.45849 0.46498 0.46747 0.46920 0.47419 Eigenvalues --- 0.54941 0.59259 0.90387 0.99144 RFO step: Lambda=-8.72926473D-04 EMin= 5.05828056D-05 Quartic linear search produced a step of -0.95966. Iteration 1 RMS(Cart)= 0.30112613 RMS(Int)= 0.02851437 Iteration 2 RMS(Cart)= 0.16259913 RMS(Int)= 0.00317678 Iteration 3 RMS(Cart)= 0.00729324 RMS(Int)= 0.00026775 Iteration 4 RMS(Cart)= 0.00000870 RMS(Int)= 0.00026771 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48483 0.06515 0.14914 -0.00311 0.14601 2.63084 R2 2.80068 -0.04504 -0.17977 0.00128 -0.17849 2.62219 R3 2.03719 0.00324 0.00995 0.00604 0.01599 2.05318 R4 2.71574 -0.02086 -0.08693 0.00349 -0.08346 2.63229 R5 2.05782 -0.00189 -0.00948 -0.01427 -0.02375 2.03407 R6 2.59391 0.00613 0.03260 0.00210 0.03470 2.62861 R7 2.03518 0.00334 0.01217 -0.00583 0.00634 2.04153 R8 2.57950 0.03592 0.05915 0.00098 0.06015 2.63965 R9 2.05551 -0.00207 -0.00819 -0.01020 -0.01839 2.03712 R10 2.55726 0.02736 0.08587 0.00180 0.08769 2.64495 R11 2.87380 -0.00730 -0.05690 -0.00557 -0.06247 2.81133 R12 2.01697 0.00906 0.02832 0.00800 0.03632 2.05329 R13 2.87813 -0.00739 -0.03115 0.00464 -0.02651 2.85162 R14 2.22730 0.06063 0.06758 -0.00391 0.06367 2.29097 R15 2.56236 -0.02099 -0.04522 0.00380 -0.04142 2.52094 R16 2.09024 -0.00848 -0.03578 -0.01333 -0.04911 2.04113 R17 2.69732 0.03201 0.13053 -0.01171 0.11882 2.81614 R18 1.96607 0.03160 0.08273 0.00671 0.08944 2.05551 R19 2.75345 0.01528 0.07022 -0.00288 0.06735 2.82080 R20 2.44900 -0.07286 -0.14452 0.00365 -0.14087 2.30812 R21 2.69395 -0.00366 -0.04996 -0.00594 -0.05592 2.63803 R22 2.63398 0.00084 0.00893 -0.00982 -0.00089 2.63309 R23 2.40584 0.11589 0.21226 -0.00644 0.20581 2.61165 R24 2.05295 -0.00143 -0.00709 -0.01548 -0.02257 2.03037 R25 2.73045 -0.01956 -0.09629 -0.00502 -0.10131 2.62914 R26 2.04252 0.00228 0.00509 -0.00919 -0.00410 2.03842 R27 2.51771 0.04549 0.11017 -0.00730 0.10287 2.62058 R28 2.01991 0.01013 0.02754 0.00583 0.03338 2.05329 R29 2.61843 0.02096 0.00777 -0.01279 -0.00501 2.61342 R30 2.04562 0.00234 0.00134 -0.00010 0.00124 2.04686 R31 2.00997 0.01368 0.03542 0.00472 0.04013 2.05011 A1 2.07168 0.00528 0.02313 -0.00189 0.02125 2.09293 A2 2.13574 -0.00268 -0.04328 -0.00149 -0.04477 2.09097 A3 2.07576 -0.00260 0.02014 0.00338 0.02352 2.09928 A4 2.13079 -0.00427 -0.03527 0.00049 -0.03479 2.09600 A5 2.07641 0.00506 0.01694 -0.00253 0.01442 2.09083 A6 2.07598 -0.00079 0.01831 0.00202 0.02035 2.09633 A7 2.06667 0.00287 0.02663 0.00183 0.02842 2.09509 A8 2.12149 -0.00454 -0.02502 -0.00328 -0.02835 2.09315 A9 2.09501 0.00167 -0.00160 0.00136 -0.00029 2.09472 A10 2.09652 0.00069 0.00335 -0.00262 0.00077 2.09728 A11 2.05547 0.00461 0.03560 0.00982 0.04541 2.10087 A12 2.13106 -0.00530 -0.03907 -0.00706 -0.04615 2.08491 A13 2.14657 -0.00946 -0.06238 -0.00060 -0.06292 2.08365 A14 2.15302 -0.00863 -0.02824 -0.00180 -0.03007 2.12295 A15 1.98356 0.01810 0.09060 0.00238 0.09296 2.07651 A16 2.05409 0.00489 0.04453 0.00273 0.04730 2.10139 A17 2.10550 -0.00127 0.01231 -0.00170 0.01060 2.11609 A18 2.12360 -0.00362 -0.05684 -0.00104 -0.05790 2.06570 A19 2.14234 -0.02153 -0.07775 0.00069 -0.07774 2.06461 A20 2.13758 0.00144 -0.00512 0.00385 -0.00174 2.13584 A21 1.99944 0.01996 0.08502 -0.01285 0.07130 2.07075 A22 2.32720 -0.01834 -0.13633 0.01626 -0.12005 2.20715 A23 1.91400 0.01167 0.09737 -0.01486 0.08252 1.99652 A24 2.03969 0.00659 0.03986 -0.00163 0.03823 2.07792 A25 2.06421 0.01341 0.09082 -0.01419 0.07662 2.14083 A26 2.09086 -0.00526 -0.00927 -0.00163 -0.01091 2.07995 A27 2.12767 -0.00813 -0.08208 0.01574 -0.06635 2.06132 A28 2.11238 -0.00294 -0.04453 0.02135 -0.02339 2.08899 A29 2.12935 -0.01269 -0.03188 -0.00809 -0.04018 2.08917 A30 2.03943 0.01581 0.07828 -0.01248 0.06559 2.10502 A31 2.08273 0.00109 -0.01585 -0.00790 -0.02375 2.05898 A32 2.14911 -0.00552 -0.01408 0.00753 -0.00656 2.14255 A33 2.05112 0.00442 0.02982 0.00055 0.03038 2.08151 A34 2.15227 -0.01198 -0.05169 -0.00119 -0.05288 2.09939 A35 2.01742 0.00491 0.05190 0.00146 0.05337 2.07079 A36 2.11349 0.00707 -0.00021 -0.00029 -0.00049 2.11300 A37 2.08145 -0.00257 0.01394 -0.00107 0.01287 2.09432 A38 2.12900 0.00153 -0.03735 -0.00225 -0.03961 2.08939 A39 2.07273 0.00104 0.02341 0.00333 0.02674 2.09947 A40 2.07983 -0.00141 0.01545 -0.00014 0.01534 2.09518 A41 2.09555 -0.00020 -0.00046 0.00107 0.00060 2.09615 A42 2.10777 0.00161 -0.01497 -0.00101 -0.01599 2.09178 A43 2.13104 -0.00150 -0.03770 0.00046 -0.03723 2.09381 A44 2.08253 0.00118 0.01358 0.00312 0.01665 2.09918 A45 2.06961 0.00032 0.02411 -0.00355 0.02051 2.09012 A46 2.07051 0.01304 0.03025 0.00130 0.03159 2.10209 A47 2.09653 -0.00430 0.00271 0.00903 0.01173 2.10826 A48 2.11580 -0.00873 -0.03283 -0.01051 -0.04335 2.07245 D1 0.00415 -0.00017 -0.00738 0.00756 0.00018 0.00433 D2 -3.13871 -0.00000 -0.00032 -0.00424 -0.00454 3.13993 D3 -3.13842 -0.00019 -0.00930 0.00745 -0.00184 -3.14027 D4 0.00190 -0.00002 -0.00224 -0.00435 -0.00657 -0.00467 D5 -0.00724 0.00013 0.00285 -0.00372 -0.00092 -0.00816 D6 3.13448 -0.00003 -0.00152 0.00221 0.00078 3.13526 D7 3.13530 0.00015 0.00482 -0.00362 0.00115 3.13645 D8 -0.00617 -0.00001 0.00045 0.00232 0.00286 -0.00331 D9 -0.00382 0.00026 0.01439 -0.00936 0.00513 0.00130 D10 -3.13945 0.00023 0.01402 0.00824 0.02221 -3.11723 D11 3.13904 0.00008 0.00733 0.00245 0.00987 -3.13428 D12 0.00342 0.00005 0.00696 0.02004 0.02696 0.03037 D13 0.00649 -0.00024 -0.01683 0.00700 -0.00961 -0.00313 D14 -3.11722 -0.00011 -0.00974 -0.00125 -0.01097 -3.12819 D15 -3.14098 -0.00023 -0.01654 -0.01033 -0.02682 3.11539 D16 0.01850 -0.00010 -0.00946 -0.01859 -0.02818 -0.00968 D17 -0.01030 0.00033 0.01301 -0.00355 0.00964 -0.00065 D18 3.14145 0.00010 0.01481 -0.00242 0.01250 -3.12923 D19 3.11262 0.00030 0.00672 0.00525 0.01195 3.12457 D20 -0.01882 0.00006 0.00852 0.00638 0.01481 -0.00401 D21 0.01038 -0.00023 -0.00574 0.00169 -0.00407 0.00631 D22 -3.13134 -0.00006 -0.00151 -0.00431 -0.00572 -3.13705 D23 -3.14047 -0.00014 -0.00809 0.00064 -0.00748 3.13524 D24 0.00100 0.00003 -0.00385 -0.00536 -0.00913 -0.00813 D25 -0.24466 -0.00028 0.00790 -0.05154 -0.04263 -0.28729 D26 2.99592 0.00037 -0.02885 0.05645 0.02656 3.02248 D27 2.90623 -0.00037 0.01049 -0.05049 -0.03897 2.86727 D28 -0.13638 0.00029 -0.02626 0.05750 0.03023 -0.10615 D29 2.07527 -0.00052 -0.01421 -0.26085 -0.27403 1.80125 D30 -1.14364 -0.00137 0.00555 -0.26508 -0.25853 -1.40217 D31 -1.15811 -0.00188 0.01716 -0.36018 -0.34403 -1.50214 D32 1.90616 -0.00273 0.03692 -0.36442 -0.32853 1.57763 D33 -0.13748 -0.00124 -0.01390 0.00980 -0.00407 -0.14155 D34 3.03575 -0.00192 0.00330 0.01206 0.01537 3.05112 D35 3.08575 -0.00041 -0.03591 0.01464 -0.02128 3.06447 D36 -0.02421 -0.00109 -0.01871 0.01690 -0.00184 -0.02605 D37 2.60260 -0.00078 -0.02532 0.26205 0.23689 2.83949 D38 -0.60935 0.00291 0.03044 0.27512 0.30542 -0.30393 D39 -0.57133 -0.00002 -0.04086 0.25939 0.21867 -0.35267 D40 2.49991 0.00367 0.01489 0.27246 0.28719 2.78710 D41 2.89374 0.00139 0.03329 -0.01766 0.01585 2.90959 D42 -0.27142 0.00152 0.02883 -0.00827 0.02063 -0.25079 D43 -0.18099 -0.00105 -0.01894 -0.03016 -0.04917 -0.23016 D44 2.93703 -0.00092 -0.02340 -0.02077 -0.04439 2.89264 D45 3.12644 0.00001 0.00100 0.00573 0.00688 3.13332 D46 -0.01114 -0.00007 -0.00217 0.00967 0.00765 -0.00348 D47 0.00711 0.00001 0.00589 -0.00324 0.00274 0.00985 D48 -3.13047 -0.00006 0.00272 0.00071 0.00351 -3.12696 D49 -3.11374 -0.00026 -0.00652 -0.00521 -0.01160 -3.12534 D50 -0.00031 -0.00007 -0.00108 -0.01238 -0.01346 -0.01377 D51 0.00468 -0.00017 -0.01160 0.00391 -0.00745 -0.00277 D52 3.11811 0.00002 -0.00617 -0.00326 -0.00931 3.10880 D53 -0.00674 -0.00002 -0.00455 0.00468 0.00012 -0.00661 D54 3.13855 -0.00008 -0.00526 0.00115 -0.00409 3.13446 D55 3.13062 0.00005 -0.00118 0.00052 -0.00055 3.13007 D56 -0.00727 -0.00001 -0.00189 -0.00300 -0.00477 -0.01204 D57 -0.00559 0.00022 0.00896 -0.00704 0.00184 -0.00375 D58 -3.13954 -0.00006 0.00254 0.00479 0.00731 -3.13222 D59 3.13242 0.00028 0.00954 -0.00364 0.00594 3.13836 D60 -0.00153 -0.00000 0.00313 0.00819 0.01141 0.00989 D61 0.01767 -0.00041 -0.01495 0.00813 -0.00687 0.01080 D62 -3.12133 -0.00038 -0.01394 -0.00895 -0.02285 3.13900 D63 -3.13162 -0.00013 -0.00848 -0.00378 -0.01225 3.13931 D64 0.01256 -0.00011 -0.00746 -0.02085 -0.02824 -0.01568 D65 -0.01710 0.00024 0.01621 -0.00673 0.00959 -0.00751 D66 -3.13022 -0.00003 0.01024 0.00020 0.01052 -3.11969 D67 3.12193 0.00022 0.01518 0.01023 0.02548 -3.13578 D68 0.00881 -0.00005 0.00921 0.01716 0.02642 0.03523 Item Value Threshold Converged? Maximum Force 0.115892 0.000450 NO RMS Force 0.016654 0.000300 NO Maximum Displacement 1.263742 0.001800 NO RMS Displacement 0.447626 0.001200 NO Predicted change in Energy=-2.100468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105172 -0.265180 0.286255 2 6 0 0.444246 -0.771163 1.538123 3 6 0 1.777344 -0.803273 1.940760 4 6 0 2.772465 -0.328158 1.092893 5 6 0 2.439475 0.178839 -0.165375 6 6 0 1.097716 0.202843 -0.563013 7 1 0 0.858011 0.596789 -1.546855 8 6 0 3.478490 0.680942 -1.104291 9 6 0 4.849957 0.988804 -0.555272 10 6 0 5.943353 0.235691 -0.685348 11 6 0 5.910324 -1.136623 -1.265406 12 6 0 7.176352 -1.769666 -1.739317 13 6 0 7.162353 -3.139148 -2.009681 14 6 0 8.305177 -3.772342 -2.460260 15 6 0 9.474098 -3.043065 -2.653743 16 6 0 9.492263 -1.680027 -2.399026 17 6 0 8.351089 -1.047767 -1.940157 18 1 0 8.381605 0.022759 -1.767004 19 1 0 10.400901 -1.109095 -2.546089 20 1 0 10.371160 -3.537503 -3.016242 21 1 0 8.285776 -4.832196 -2.659998 22 1 0 6.247535 -3.683560 -1.864364 23 8 0 4.847964 -1.733768 -1.346921 24 1 0 6.893749 0.612132 -0.313597 25 1 0 4.928144 1.946225 -0.061422 26 8 0 3.220482 1.010645 -2.242039 27 1 0 3.806994 -0.361819 1.394052 28 1 0 2.039785 -1.217196 2.903518 29 1 0 -0.327387 -1.132291 2.195980 30 1 0 -0.936240 -0.241215 -0.022540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392180 0.000000 3 C 2.413108 1.392946 0.000000 4 C 2.787307 2.411450 1.390999 0.000000 5 C 2.418696 2.790224 2.416354 1.396842 0.000000 6 C 1.387604 2.406342 2.782632 2.414285 1.399646 7 H 2.161029 3.399939 3.868954 3.389532 2.141074 8 C 3.769355 4.277570 3.790663 2.518804 1.487691 9 C 4.979320 5.185564 4.345419 2.960880 2.572642 10 C 5.939633 6.016458 5.033043 3.678940 3.542706 11 C 6.071807 6.153970 5.241388 4.007661 3.871343 12 C 7.507862 7.553798 6.605011 5.430799 5.358355 13 C 7.958317 7.957841 7.075353 6.066197 6.059380 14 C 9.331859 9.316028 8.414092 7.422816 7.435374 15 C 10.204753 10.211342 9.239380 8.143701 8.127641 16 C 9.865596 9.909278 8.895078 7.692641 7.628001 17 C 8.576974 8.642518 7.637762 6.390483 6.292979 18 H 8.532181 8.634573 7.618799 6.305918 6.156174 19 H 10.711507 10.767078 9.725795 8.487938 8.408976 20 H 11.269653 11.266699 10.290848 9.215478 9.211420 21 H 9.821421 9.777822 8.930783 8.047803 8.094001 22 H 7.351129 7.330562 6.538932 5.663939 5.683838 23 O 5.226670 5.351899 4.593841 3.498017 3.294682 24 H 6.871264 6.851165 5.767417 4.455036 4.477753 25 H 5.317165 5.481613 4.636379 3.339492 3.054166 26 O 4.210125 5.017166 4.782128 3.621448 2.369474 27 H 3.865234 3.390633 2.147848 1.077998 2.143416 28 H 3.391037 2.146857 1.080329 2.146059 3.395109 29 H 2.141504 1.076385 2.145526 3.387109 3.866598 30 H 1.086494 2.149943 3.396174 3.873790 3.404747 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 C 2.487900 2.658920 0.000000 9 C 3.833680 4.131893 1.509014 0.000000 10 C 4.847292 5.170424 2.539550 1.334022 0.000000 11 C 5.044672 5.348812 3.040282 2.479134 1.490236 12 C 6.498022 6.749709 4.481397 3.797793 2.579262 13 C 7.074007 7.342763 5.383649 4.949997 3.824835 14 C 8.446841 8.682389 6.705766 6.183529 4.979242 15 C 9.223385 9.418635 7.226087 6.483997 5.204899 16 C 8.796849 8.969971 6.589080 5.663311 4.381943 17 C 7.488121 7.681501 5.237301 4.280590 3.003165 18 H 7.384921 7.548671 4.991285 3.856692 2.675891 19 H 9.602240 9.745525 7.294024 6.259194 5.014034 20 H 10.295886 10.476233 8.304199 7.551655 6.267019 21 H 9.023146 9.267397 7.478296 7.079460 5.921964 22 H 6.581662 6.889787 5.224385 5.049547 4.104039 23 O 4.292939 4.625061 2.786602 2.835332 2.348686 24 H 5.815817 6.160462 3.506270 2.092218 1.087731 25 H 4.238295 4.538002 2.188609 1.080119 2.084673 26 O 2.824501 2.497163 1.212329 2.345389 3.230769 27 H 3.389562 4.273682 2.727084 2.590718 3.040552 28 H 3.862750 4.949035 4.662117 4.972597 5.498062 29 H 3.380169 4.289953 5.353905 6.234847 7.035311 30 H 2.150878 2.499024 4.637931 5.939430 6.927883 11 12 13 14 15 11 C 0.000000 12 C 1.492703 0.000000 13 C 2.476213 1.395985 0.000000 14 C 3.756330 2.409298 1.382028 0.000000 15 C 4.273463 2.781610 2.401710 1.391279 0.000000 16 C 3.796139 2.409709 2.776527 2.406389 1.386753 17 C 2.533874 1.393371 2.406616 2.774153 2.398242 18 H 2.775427 2.160137 3.397518 3.858658 3.373296 19 H 4.669710 3.388946 3.859668 3.390031 2.147275 20 H 5.359917 3.868150 3.386486 2.152336 1.086552 21 H 4.609221 3.384902 2.133401 1.078685 2.147821 22 H 2.638058 2.131039 1.074427 2.144030 3.382907 23 O 1.221407 2.361494 2.787606 4.165049 4.982284 24 H 2.220633 2.790251 4.125646 5.081723 5.049252 25 H 3.452276 4.655923 5.886291 7.061217 7.230410 26 O 3.577683 4.861251 5.728274 6.984175 7.463898 27 H 3.478080 4.811716 5.527875 6.835279 7.462559 28 H 5.689243 6.945895 7.353511 8.634467 9.459701 29 H 7.133740 8.496993 8.821069 10.157342 11.101349 30 H 7.015833 8.431941 8.828022 10.188971 11.097240 16 17 18 19 20 16 C 0.000000 17 C 1.382965 0.000000 18 H 2.128965 1.084869 0.000000 19 H 1.083150 2.138375 2.442463 0.000000 20 H 2.145608 3.381927 4.265488 2.473680 0.000000 21 H 3.385245 3.852835 4.937328 4.283481 2.480316 22 H 3.850749 3.373142 4.277912 4.933869 4.283974 23 O 4.762282 3.618620 3.968435 5.715184 6.045311 24 H 4.044166 2.743137 2.161820 4.499640 6.051127 25 H 6.280547 4.920385 4.305244 6.742375 8.272161 26 O 6.826390 5.536363 5.276245 7.492941 8.509831 27 H 6.960416 5.677700 5.573800 7.717691 8.521968 28 H 9.158090 7.957540 7.973076 9.980890 10.480419 29 H 10.855395 9.614089 9.637734 11.729617 12.141301 30 H 10.792198 9.517471 9.483410 11.646986 12.152574 21 22 23 24 25 21 H 0.000000 22 H 2.471199 0.000000 23 O 4.810715 2.455247 0.000000 24 H 6.089667 4.612531 3.279671 0.000000 25 H 7.998330 6.056886 3.898882 2.388933 0.000000 26 O 7.744074 5.598325 3.313870 4.167804 2.923441 27 H 7.515257 5.254283 3.237097 3.659604 2.949991 28 H 9.112263 6.820617 5.120444 6.103871 5.209675 29 H 10.557291 8.137872 6.300648 7.841287 6.495669 30 H 10.633855 8.176105 6.118718 7.881729 6.259185 26 27 28 29 30 26 O 0.000000 27 H 3.930498 0.000000 28 H 5.730102 2.476526 0.000000 29 H 6.072524 4.281333 2.472109 0.000000 30 H 4.875619 4.951722 4.286150 2.467094 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.814072 -0.581411 0.757277 2 6 0 4.794131 -1.436418 -0.341235 3 6 0 3.728405 -1.397444 -1.237342 4 6 0 2.682458 -0.502625 -1.036908 5 6 0 2.695053 0.356539 0.064385 6 6 0 3.767939 0.306955 0.961862 7 1 0 3.758575 0.979720 1.815031 8 6 0 1.586357 1.315333 0.318807 9 6 0 0.632956 1.622185 -0.809905 10 6 0 -0.605093 1.146502 -0.953340 11 6 0 -1.163950 0.080639 -0.074465 12 6 0 -2.639958 -0.135626 -0.021639 13 6 0 -3.109253 -1.305220 0.578849 14 6 0 -4.466970 -1.549340 0.662579 15 6 0 -5.372757 -0.623733 0.154190 16 6 0 -4.914373 0.546102 -0.432710 17 6 0 -3.555566 0.786694 -0.524101 18 1 0 -3.219298 1.717548 -0.968371 19 1 0 -5.616179 1.268154 -0.831862 20 1 0 -6.440776 -0.809855 0.226914 21 1 0 -4.819242 -2.459207 1.122587 22 1 0 -2.394965 -2.003177 0.975135 23 8 0 -0.409989 -0.609177 0.594514 24 1 0 -1.222369 1.512618 -1.770706 25 1 0 1.003919 2.343040 -1.523636 26 8 0 1.522538 1.980307 1.330478 27 1 0 1.849073 -0.476451 -1.720182 28 1 0 3.704518 -2.077591 -2.076354 29 1 0 5.607384 -2.123702 -0.498921 30 1 0 5.648258 -0.614917 1.452604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1596410 0.1844376 0.1747500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1137.9410602963 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.29D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.15D-07 NBFU= 556 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.989069 0.146705 -0.014002 0.004947 Ang= 16.96 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.992669 0.119899 -0.012831 0.008247 Ang= 13.88 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) = -767.574531153 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0040 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 -0.000850827 0.000700953 -0.001641365 2 6 0.004868094 0.001999979 -0.001733356 3 6 -0.000292411 0.000061330 -0.002545899 4 6 -0.004642697 0.000460821 -0.000612471 5 6 -0.002260724 -0.003606178 0.000566281 6 6 -0.000316685 0.001426741 -0.002889023 7 1 0.000376081 -0.001191309 0.002321273 8 6 -0.001823119 0.005447691 0.006138720 9 6 0.002297657 -0.008396582 -0.003152264 10 6 0.004006814 0.000820309 0.003261846 11 6 -0.003883219 0.001320679 -0.002951333 12 6 -0.003603159 0.001576123 0.002774237 13 6 0.002301877 0.001252559 -0.000516245 14 6 0.000818362 -0.000068203 -0.000086494 15 6 0.004170403 -0.003211067 -0.002660582 16 6 0.005078964 0.000116310 -0.000445280 17 6 -0.000725448 0.006993110 0.001301845 18 1 -0.000812154 -0.001645972 0.000463178 19 1 0.000095688 -0.000079008 -0.000909559 20 1 -0.001496167 0.000510446 0.001070964 21 1 0.000492378 -0.003177202 -0.000891496 22 1 -0.004734387 -0.002497656 0.000975673 23 8 0.000418201 -0.000023451 0.000331611 24 1 -0.002534265 -0.000274023 -0.001324640 25 1 -0.000063547 0.004773457 0.000750689 26 8 0.000689365 -0.000450520 -0.004678597 27 1 0.002880559 -0.000853884 0.001639095 28 1 0.000631079 -0.000014734 0.002162703 29 1 -0.003222501 -0.002195168 0.003258309 30 1 0.002135789 0.000224451 0.000022179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396582 RMS 0.002586029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006948636 RMS 0.001525219 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -1.06D-04 DEPred=-2.10D-03 R= 5.06D-02 Trust test= 5.06D-02 RLast= 8.44D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00751 0.00843 0.00874 0.01650 Eigenvalues --- 0.01727 0.01838 0.01910 0.02076 0.02094 Eigenvalues --- 0.02126 0.02142 0.02158 0.02168 0.02179 Eigenvalues --- 0.02183 0.02190 0.02192 0.02198 0.02201 Eigenvalues --- 0.02208 0.02213 0.02222 0.02292 0.02485 Eigenvalues --- 0.03326 0.04089 0.11031 0.15602 0.15877 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.16084 0.17329 Eigenvalues --- 0.21418 0.21880 0.22001 0.22004 0.22109 Eigenvalues --- 0.23120 0.23376 0.24140 0.24601 0.24904 Eigenvalues --- 0.25058 0.25425 0.26359 0.28467 0.31012 Eigenvalues --- 0.32333 0.32602 0.33605 0.34915 0.35133 Eigenvalues --- 0.35264 0.35323 0.35420 0.35604 0.35746 Eigenvalues --- 0.35800 0.35855 0.35978 0.36013 0.39954 Eigenvalues --- 0.41600 0.42200 0.42500 0.43239 0.45342 Eigenvalues --- 0.46194 0.46590 0.46749 0.47009 0.47863 Eigenvalues --- 0.55976 0.59589 0.90802 1.00758 RFO step: Lambda=-1.17013662D-03 EMin= 9.60131398D-05 Quartic linear search produced a step of -0.41614. Iteration 1 RMS(Cart)= 0.12745990 RMS(Int)= 0.00200852 Iteration 2 RMS(Cart)= 0.00539986 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00008534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63084 0.00162 0.00391 -0.00391 -0.00000 2.63083 R2 2.62219 -0.00124 -0.00368 0.01421 0.01053 2.63272 R3 2.05318 -0.00205 -0.00234 -0.00683 -0.00917 2.04401 R4 2.63229 -0.00137 -0.00297 0.00375 0.00078 2.63306 R5 2.03407 0.00504 0.00577 0.01554 0.02131 2.05538 R6 2.62861 -0.00165 -0.00030 -0.00516 -0.00546 2.62315 R7 2.04153 0.00209 0.00264 0.00554 0.00818 2.04970 R8 2.63965 0.00058 0.00062 -0.00661 -0.00598 2.63366 R9 2.03712 0.00325 0.00410 0.01104 0.01514 2.05226 R10 2.64495 -0.00128 0.00075 -0.00748 -0.00672 2.63822 R11 2.81133 0.00184 0.00132 0.00327 0.00459 2.81592 R12 2.05329 -0.00262 -0.00283 -0.00952 -0.01235 2.04094 R13 2.85162 0.00052 -0.00248 0.01537 0.01289 2.86452 R14 2.29097 0.00412 0.00281 -0.00529 -0.00248 2.28849 R15 2.52094 -0.00128 -0.00237 0.00301 0.00063 2.52157 R16 2.04113 0.00457 0.00492 0.01886 0.02378 2.06491 R17 2.81614 -0.00034 0.00716 -0.01649 -0.00934 2.80680 R18 2.05551 -0.00276 -0.00135 -0.01669 -0.01803 2.03748 R19 2.82080 0.00110 0.00243 0.00436 0.00679 2.82759 R20 2.30812 -0.00037 -0.00405 0.02051 0.01646 2.32458 R21 2.63803 0.00375 0.00160 0.01126 0.01288 2.65091 R22 2.63309 0.00437 0.00424 0.01229 0.01654 2.64963 R23 2.61165 0.00461 0.00640 -0.00138 0.00501 2.61667 R24 2.03037 0.00543 0.00632 0.01625 0.02257 2.05294 R25 2.62914 0.00250 0.00041 0.01162 0.01202 2.64115 R26 2.03842 0.00328 0.00391 0.00938 0.01329 2.05171 R27 2.62058 0.00369 0.00496 0.00157 0.00653 2.62711 R28 2.05329 -0.00182 -0.00195 -0.00760 -0.00955 2.04374 R29 2.61342 0.00695 0.00545 0.01316 0.01862 2.63204 R30 2.04686 0.00016 0.00007 0.00003 0.00009 2.04695 R31 2.05011 -0.00157 -0.00134 -0.00872 -0.01006 2.04004 A1 2.09293 0.00042 0.00119 0.00000 0.00118 2.09411 A2 2.09097 0.00045 -0.00014 0.00159 0.00146 2.09243 A3 2.09928 -0.00087 -0.00105 -0.00159 -0.00264 2.09665 A4 2.09600 -0.00002 -0.00082 0.00159 0.00072 2.09672 A5 2.09083 0.00052 0.00134 0.00087 0.00219 2.09302 A6 2.09633 -0.00050 -0.00053 -0.00239 -0.00295 2.09339 A7 2.09509 -0.00050 -0.00028 -0.00335 -0.00367 2.09142 A8 2.09315 0.00046 0.00094 0.00435 0.00525 2.09840 A9 2.09472 0.00004 -0.00058 -0.00073 -0.00135 2.09337 A10 2.09728 0.00051 0.00113 0.00232 0.00346 2.10074 A11 2.10087 -0.00128 -0.00346 -0.00414 -0.00762 2.09326 A12 2.08491 0.00077 0.00226 0.00172 0.00397 2.08888 A13 2.08365 0.00042 -0.00087 0.00706 0.00616 2.08981 A14 2.12295 0.00095 0.00027 -0.00158 -0.00138 2.12157 A15 2.07651 -0.00136 0.00061 -0.00527 -0.00472 2.07179 A16 2.10139 -0.00083 -0.00038 -0.00759 -0.00797 2.09342 A17 2.11609 0.00018 0.00093 0.00437 0.00528 2.12137 A18 2.06570 0.00065 -0.00056 0.00323 0.00265 2.06835 A19 2.06461 0.00226 -0.00137 0.01271 0.01144 2.07605 A20 2.13584 0.00025 -0.00150 0.01053 0.00919 2.14502 A21 2.07075 -0.00217 0.00720 -0.02063 -0.01337 2.05738 A22 2.20715 0.00145 -0.00916 0.02478 0.01558 2.22273 A23 1.99652 -0.00145 0.00788 -0.02249 -0.01464 1.98187 A24 2.07792 -0.00004 0.00137 -0.00328 -0.00195 2.07597 A25 2.14083 -0.00109 0.00750 -0.02849 -0.02109 2.11974 A26 2.07995 -0.00001 0.00052 0.00291 0.00332 2.08327 A27 2.06132 0.00114 -0.00798 0.02671 0.01863 2.07995 A28 2.08899 -0.00234 -0.00957 -0.00247 -0.01204 2.07695 A29 2.08917 0.00126 0.00290 0.00988 0.01278 2.10195 A30 2.10502 0.00108 0.00665 -0.00740 -0.00075 2.10428 A31 2.05898 0.00101 0.00301 -0.00063 0.00231 2.06129 A32 2.14255 -0.00014 -0.00338 0.00762 0.00417 2.14672 A33 2.08151 -0.00087 0.00029 -0.00727 -0.00702 2.07449 A34 2.09939 0.00082 -0.00041 0.00672 0.00631 2.10570 A35 2.07079 -0.00075 0.00030 -0.00306 -0.00278 2.06802 A36 2.11300 -0.00007 0.00011 -0.00363 -0.00353 2.10947 A37 2.09432 0.00046 0.00069 0.00051 0.00119 2.09551 A38 2.08939 0.00039 0.00028 0.00126 0.00155 2.09094 A39 2.09947 -0.00085 -0.00097 -0.00177 -0.00274 2.09673 A40 2.09518 -0.00026 0.00031 -0.00279 -0.00253 2.09265 A41 2.09615 -0.00014 -0.00045 0.00130 0.00082 2.09697 A42 2.09178 0.00040 0.00016 0.00164 0.00177 2.09355 A43 2.09381 0.00011 -0.00085 0.00345 0.00256 2.09637 A44 2.09918 -0.00044 -0.00104 -0.00515 -0.00623 2.09295 A45 2.09012 0.00034 0.00192 0.00185 0.00373 2.09385 A46 2.10209 -0.00026 -0.00003 -0.00057 -0.00057 2.10152 A47 2.10826 -0.00083 -0.00371 -0.00266 -0.00638 2.10187 A48 2.07245 0.00109 0.00380 0.00335 0.00714 2.07959 D1 0.00433 -0.00008 -0.00327 -0.00955 -0.01286 -0.00853 D2 3.13993 0.00007 0.00175 0.00263 0.00437 -3.13888 D3 -3.14027 -0.00005 -0.00327 -0.00909 -0.01239 3.13053 D4 -0.00467 0.00010 0.00176 0.00309 0.00485 0.00018 D5 -0.00816 0.00008 0.00162 0.00864 0.01026 0.00210 D6 3.13526 0.00003 -0.00098 -0.00011 -0.00110 3.13416 D7 3.13645 0.00004 0.00161 0.00818 0.00977 -3.13696 D8 -0.00331 -0.00001 -0.00099 -0.00058 -0.00158 -0.00489 D9 0.00130 0.00002 0.00411 0.01180 0.01589 0.01720 D10 -3.11723 -0.00030 -0.00316 -0.00135 -0.00454 -3.12177 D11 -3.13428 -0.00013 -0.00093 -0.00043 -0.00136 -3.13564 D12 0.03037 -0.00046 -0.00820 -0.01358 -0.02180 0.00858 D13 -0.00313 0.00005 -0.00330 -0.01311 -0.01637 -0.01950 D14 -3.12819 -0.00001 0.00034 -0.00634 -0.00597 -3.13417 D15 3.11539 0.00038 0.00399 0.00012 0.00409 3.11948 D16 -0.00968 0.00032 0.00763 0.00689 0.01449 0.00481 D17 -0.00065 -0.00006 0.00163 0.01205 0.01374 0.01308 D18 -3.12923 -0.00038 0.00122 -0.00672 -0.00550 -3.13473 D19 3.12457 -0.00001 -0.00206 0.00529 0.00326 3.12782 D20 -0.00401 -0.00034 -0.00247 -0.01348 -0.01598 -0.01999 D21 0.00631 -0.00001 -0.00080 -0.00986 -0.01065 -0.00433 D22 -3.13705 0.00004 0.00173 -0.00135 0.00037 -3.13669 D23 3.13524 0.00032 -0.00040 0.00843 0.00806 -3.13988 D24 -0.00813 0.00037 0.00213 0.01694 0.01908 0.01095 D25 -0.28729 0.00151 0.02116 0.02803 0.04948 -0.23781 D26 3.02248 -0.00060 -0.02356 0.01188 -0.01204 3.01045 D27 2.86727 0.00117 0.02076 0.00925 0.03036 2.89763 D28 -0.10615 -0.00094 -0.02397 -0.00690 -0.03116 -0.13730 D29 1.80125 -0.00053 0.10787 -0.21209 -0.10390 1.69735 D30 -1.40217 -0.00121 0.10999 -0.23155 -0.12120 -1.52337 D31 -1.50214 0.00172 0.15060 -0.19364 -0.04340 -1.54554 D32 1.57763 0.00104 0.15272 -0.21310 -0.06070 1.51693 D33 -0.14155 0.00086 -0.00433 0.01397 0.00956 -0.13199 D34 3.05112 -0.00008 -0.00496 -0.01346 -0.01839 3.03273 D35 3.06447 0.00162 -0.00672 0.03478 0.02803 3.09250 D36 -0.02605 0.00067 -0.00735 0.00736 0.00009 -0.02596 D37 2.83949 0.00025 -0.10956 0.20191 0.09231 2.93179 D38 -0.30393 -0.00043 -0.11390 0.20342 0.08945 -0.21448 D39 -0.35267 0.00116 -0.10872 0.22842 0.11977 -0.23289 D40 2.78710 0.00048 -0.11306 0.22992 0.11691 2.90402 D41 2.90959 -0.00024 0.00784 0.00576 0.01365 2.92325 D42 -0.25079 -0.00034 0.00392 -0.01176 -0.00787 -0.25866 D43 -0.23016 0.00045 0.01225 0.00422 0.01650 -0.21366 D44 2.89264 0.00035 0.00833 -0.01330 -0.00502 2.88762 D45 3.13332 -0.00015 -0.00243 -0.01130 -0.01367 3.11966 D46 -0.00348 -0.00018 -0.00413 -0.01630 -0.02038 -0.02386 D47 0.00985 -0.00006 0.00142 0.00542 0.00682 0.01667 D48 -3.12696 -0.00008 -0.00028 0.00042 0.00011 -3.12685 D49 -3.12534 0.00021 0.00200 0.01138 0.01340 -3.11194 D50 -0.01377 0.00025 0.00513 0.01641 0.02153 0.00776 D51 -0.00277 0.00012 -0.00193 -0.00629 -0.00818 -0.01095 D52 3.10880 0.00016 0.00120 -0.00126 -0.00004 3.10875 D53 -0.00661 -0.00006 -0.00202 -0.00796 -0.00999 -0.01660 D54 3.13446 0.00002 -0.00058 -0.00526 -0.00585 3.12861 D55 3.13007 -0.00004 -0.00028 -0.00284 -0.00311 3.12696 D56 -0.01204 0.00005 0.00116 -0.00014 0.00102 -0.01102 D57 -0.00375 0.00010 0.00312 0.01128 0.01437 0.01062 D58 -3.13222 -0.00010 -0.00194 -0.00212 -0.00409 -3.13631 D59 3.13836 0.00002 0.00167 0.00856 0.01022 -3.13460 D60 0.00989 -0.00018 -0.00339 -0.00484 -0.00824 0.00165 D61 0.01080 -0.00005 -0.00363 -0.01214 -0.01577 -0.00496 D62 3.13900 0.00026 0.00347 0.00040 0.00385 -3.14034 D63 3.13931 0.00015 0.00142 0.00122 0.00264 -3.14123 D64 -0.01568 0.00046 0.00851 0.01377 0.02226 0.00658 D65 -0.00751 -0.00007 0.00304 0.00970 0.01277 0.00526 D66 -3.11969 -0.00007 0.00006 0.00487 0.00497 -3.11473 D67 -3.13578 -0.00036 -0.00402 -0.00273 -0.00678 3.14063 D68 0.03523 -0.00037 -0.00700 -0.00756 -0.01458 0.02065 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.396481 0.001800 NO RMS Displacement 0.129144 0.001200 NO Predicted change in Energy=-9.301295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160695 -0.357929 0.312212 2 6 0 0.560807 -0.906924 1.527397 3 6 0 1.908046 -0.912010 1.882875 4 6 0 2.848978 -0.349642 1.031266 5 6 0 2.456510 0.199405 -0.188098 6 6 0 1.107190 0.196912 -0.546412 7 1 0 0.825732 0.623404 -1.497898 8 6 0 3.445031 0.802032 -1.126251 9 6 0 4.844202 1.100804 -0.625438 10 6 0 5.934499 0.345323 -0.770385 11 6 0 5.857841 -1.025364 -1.337343 12 6 0 7.123826 -1.720396 -1.728642 13 6 0 7.064698 -3.094043 -2.006925 14 6 0 8.199247 -3.784280 -2.398986 15 6 0 9.415194 -3.109859 -2.540476 16 6 0 9.486855 -1.747170 -2.274736 17 6 0 8.348131 -1.052583 -1.873745 18 1 0 8.415781 0.010022 -1.695671 19 1 0 10.428838 -1.223970 -2.385426 20 1 0 10.301092 -3.646685 -2.851347 21 1 0 8.140410 -4.849749 -2.599241 22 1 0 6.110033 -3.602585 -1.905951 23 8 0 4.769687 -1.581553 -1.477907 24 1 0 6.889860 0.728831 -0.449922 25 1 0 4.940820 2.085168 -0.161015 26 8 0 3.154070 1.165496 -2.244195 27 1 0 3.900288 -0.358833 1.303434 28 1 0 2.223637 -1.355792 2.820925 29 1 0 -0.178670 -1.342099 2.195832 30 1 0 -0.884977 -0.365318 0.035690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392178 0.000000 3 C 2.413964 1.393357 0.000000 4 C 2.782799 2.406748 1.388110 0.000000 5 C 2.414891 2.785781 2.413501 1.393675 0.000000 6 C 1.393175 2.411985 2.787923 2.412802 1.396087 7 H 2.163744 3.400661 3.867625 3.381865 2.134195 8 C 3.768494 4.275643 3.788813 2.517242 1.490122 9 C 4.994230 5.197418 4.354776 2.971427 2.589375 10 C 5.916367 5.976997 4.983272 3.639967 3.529414 11 C 5.968582 6.023233 5.097405 3.888466 3.793400 12 C 7.382858 7.371346 6.395382 5.269761 5.276623 13 C 7.780101 7.718518 6.817836 5.876618 5.948977 14 C 9.149251 9.057672 8.134094 7.224178 7.330539 15 C 10.067606 9.990029 8.986315 7.968145 8.056562 16 C 9.777503 9.738407 8.684560 7.546135 7.587422 17 C 8.502650 8.498906 7.456988 6.258906 6.254605 18 H 8.503730 8.539882 7.483767 6.209254 6.149924 19 H 10.651856 10.620205 9.535178 8.360174 8.391202 20 H 11.119877 11.025101 10.016713 9.026582 9.133607 21 H 9.608790 9.488171 8.627718 7.837780 7.975856 22 H 7.130404 7.060339 6.265070 5.462908 5.545664 23 O 5.093583 5.215520 4.464542 3.391560 3.191585 24 H 6.858831 6.829524 5.740451 4.436862 4.472520 25 H 5.389087 5.566675 4.728455 3.424272 3.119075 26 O 4.220940 5.024425 4.785532 3.621790 2.376438 27 H 3.868730 3.391562 2.147274 1.086007 2.149603 28 H 3.397807 2.153996 1.084655 2.146222 3.395156 29 H 2.152158 1.087662 2.153440 3.392321 3.873439 30 H 1.081642 2.146816 3.392925 3.864433 3.396252 6 7 8 9 10 6 C 0.000000 7 H 1.080018 0.000000 8 C 2.483522 2.651558 0.000000 9 C 3.845586 4.139711 1.515836 0.000000 10 C 4.834781 5.167796 2.555910 1.334357 0.000000 11 C 4.968724 5.297768 3.034072 2.460664 1.485295 12 C 6.424457 6.724034 4.501006 3.791162 2.569036 13 C 6.960990 7.280331 5.390452 4.943263 3.825652 14 C 8.341414 8.637614 6.727309 6.185939 4.983477 15 C 9.161548 9.423539 7.276384 6.503154 5.214090 16 C 8.774130 9.013222 6.657409 5.690814 4.388716 17 C 7.466879 7.716002 5.295162 4.298007 2.999527 18 H 7.400759 7.617362 5.065558 3.884763 2.669334 19 H 9.606977 9.819376 7.379957 6.300023 5.026939 20 H 10.228089 10.480837 8.353000 7.567758 6.271655 21 H 8.896576 9.201786 7.493925 7.083076 5.932918 22 H 6.427516 6.778594 5.206805 5.036260 4.111727 23 O 4.176662 4.518520 2.749519 2.815546 2.360133 24 H 5.807885 6.154919 3.511357 2.086597 1.078188 25 H 4.290776 4.567052 2.194425 1.092702 2.094229 26 O 2.830255 2.504393 1.211017 2.341176 3.252012 27 H 3.395906 4.273774 2.730977 2.596548 2.989076 28 H 3.872505 4.952129 4.661352 4.977915 5.437076 29 H 3.397336 4.302983 5.363277 6.257523 7.001191 30 H 2.150273 2.501197 4.632686 5.950639 6.903624 11 12 13 14 15 11 C 0.000000 12 C 1.496296 0.000000 13 C 2.486820 1.402799 0.000000 14 C 3.771058 2.421881 1.384681 0.000000 15 C 4.295044 2.800009 2.410344 1.397638 0.000000 16 C 3.816995 2.425457 2.784355 2.413129 1.390206 17 C 2.547550 1.402124 2.415056 2.785716 2.411542 18 H 2.782711 2.159764 3.399635 3.865005 3.383219 19 H 4.693819 3.406011 3.867541 3.395062 2.146646 20 H 5.376431 3.881504 3.390090 2.154371 1.081498 21 H 4.629084 3.403562 2.142545 1.085720 2.157718 22 H 2.651223 2.145192 1.086368 2.154277 3.401395 23 O 1.230115 2.371522 2.799028 4.178788 5.004548 24 H 2.220311 2.772828 4.131487 5.087387 5.048095 25 H 3.449651 4.658894 5.894274 7.076460 7.257421 26 O 3.596196 4.934889 5.787311 7.069515 7.587365 27 H 3.354100 4.630177 5.334168 6.627417 7.263469 28 H 5.532433 6.696518 7.054469 8.297767 9.140015 29 H 7.001651 8.298859 8.555633 9.862357 10.844345 30 H 6.912777 8.312041 8.649598 10.007001 10.966433 16 17 18 19 20 16 C 0.000000 17 C 1.392816 0.000000 18 H 2.137811 1.079544 0.000000 19 H 1.083200 2.149542 2.459857 0.000000 20 H 2.145605 3.391036 4.273346 2.470415 0.000000 21 H 3.397678 3.871429 4.950721 4.292889 2.485854 22 H 3.870593 3.393027 4.290876 4.953764 4.296591 23 O 4.786861 3.638923 3.984286 5.742599 6.061975 24 H 4.025532 2.706891 2.096906 4.481514 6.045534 25 H 6.310394 4.938492 4.328598 6.783564 8.296056 26 O 6.970561 5.659980 5.414942 7.658442 8.637455 27 H 6.777944 5.509907 5.433265 7.548385 8.309180 28 H 8.881063 7.722778 7.785097 9.718477 10.132529 29 H 10.657038 9.452599 9.530825 11.555134 11.857932 30 H 10.715526 9.453495 9.467977 11.601789 12.009600 21 22 23 24 25 21 H 0.000000 22 H 2.481632 0.000000 23 O 4.827034 2.462583 0.000000 24 H 6.107700 4.635656 3.299964 0.000000 25 H 8.017194 6.063201 3.899787 2.392045 0.000000 26 O 7.821304 5.620206 3.277758 4.167279 2.894462 27 H 7.306014 5.070016 3.160183 3.632467 3.033226 28 H 8.751808 6.518858 5.001329 6.067762 5.302382 29 H 10.222692 7.841059 6.167653 7.826423 6.596216 30 H 10.416841 7.948587 5.978748 7.866453 6.323250 26 27 28 29 30 26 O 0.000000 27 H 3.932695 0.000000 28 H 5.733937 2.471409 0.000000 29 H 6.091718 4.289649 2.482339 0.000000 30 H 4.884175 4.950351 4.289761 2.473699 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.737320 -0.711637 0.695310 2 6 0 4.624008 -1.586851 -0.381407 3 6 0 3.530647 -1.500678 -1.240813 4 6 0 2.564164 -0.526222 -1.032980 5 6 0 2.669237 0.351774 0.044245 6 6 0 3.761344 0.259312 0.909007 7 1 0 3.820510 0.946657 1.739967 8 6 0 1.642820 1.401949 0.297355 9 6 0 0.638532 1.723887 -0.791462 10 6 0 -0.606257 1.257661 -0.908262 11 6 0 -1.120156 0.187909 -0.015156 12 6 0 -2.587256 -0.106058 -0.005013 13 6 0 -3.021784 -1.279074 0.629858 14 6 0 -4.369704 -1.589644 0.693100 15 6 0 -5.314897 -0.721931 0.138955 16 6 0 -4.898948 0.447531 -0.487159 17 6 0 -3.543058 0.758226 -0.557651 18 1 0 -3.238968 1.682499 -1.025266 19 1 0 -5.631327 1.120799 -0.915705 20 1 0 -6.368362 -0.960774 0.191896 21 1 0 -4.689908 -2.507180 1.177233 22 1 0 -2.277028 -1.937439 1.068137 23 8 0 -0.349504 -0.449382 0.701181 24 1 0 -1.247501 1.650239 -1.681035 25 1 0 0.989293 2.478358 -1.499796 26 8 0 1.637053 2.089413 1.294312 27 1 0 1.707727 -0.461908 -1.697653 28 1 0 3.431383 -2.193583 -2.069370 29 1 0 5.385238 -2.346130 -0.545825 30 1 0 5.582477 -0.788724 1.365920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0899512 0.1905412 0.1783207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.1135909326 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.32D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.92D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999973 0.005296 -0.003960 0.003069 Ang= 0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574763945 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0042 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 0.003624695 0.002444699 -0.002868442 2 6 -0.000275905 -0.002241113 0.001859308 3 6 -0.001137165 0.000476525 0.001028020 4 6 0.002935222 -0.001534524 0.002406048 5 6 0.000338865 0.002675805 -0.001737468 6 6 -0.002973341 -0.003477488 0.004047041 7 1 -0.001069432 0.000534916 -0.001356543 8 6 0.004344308 -0.003364010 0.005429527 9 6 -0.001088334 0.003578832 0.001938137 10 6 -0.006229755 -0.001332932 -0.000471913 11 6 -0.006981561 -0.006759443 -0.004088691 12 6 0.001054687 -0.000831364 -0.001799741 13 6 -0.002536924 0.000141410 0.001504345 14 6 0.002406573 -0.000196964 -0.001037193 15 6 -0.003435549 -0.000431620 0.001897329 16 6 -0.001675497 0.000544317 -0.000410905 17 6 -0.001200088 -0.003880112 0.000489616 18 1 0.000510913 0.001527399 0.000412794 19 1 -0.000214028 0.000475671 -0.000186270 20 1 0.001036529 -0.000856410 -0.000362262 21 1 0.000360792 0.001593120 -0.000035904 22 1 0.002206405 0.001716988 -0.000155673 23 8 0.011639182 0.006197184 0.002022808 24 1 0.002303667 0.000930280 0.001038255 25 1 -0.000196314 -0.002517699 -0.002479125 26 8 -0.001726495 0.002662312 -0.004008500 27 1 -0.002198188 -0.000124630 -0.000360659 28 1 -0.000541113 0.000637405 -0.000582394 29 1 0.001793200 0.000984117 -0.001568248 30 1 -0.001075349 0.000427326 -0.000563298 ------------------------------------------------------------------- Cartesian Forces: Max 0.011639182 RMS 0.002678030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013329058 RMS 0.001598995 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.33D-04 DEPred=-9.30D-04 R= 2.50D-01 Trust test= 2.50D-01 RLast= 3.08D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00714 0.00829 0.00875 0.01689 Eigenvalues --- 0.01707 0.01805 0.01910 0.02073 0.02118 Eigenvalues --- 0.02127 0.02156 0.02158 0.02176 0.02181 Eigenvalues --- 0.02185 0.02190 0.02192 0.02198 0.02201 Eigenvalues --- 0.02207 0.02213 0.02222 0.02255 0.02607 Eigenvalues --- 0.03295 0.03874 0.12618 0.15789 0.15943 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16028 0.16083 0.18354 Eigenvalues --- 0.21783 0.21927 0.21999 0.22022 0.22287 Eigenvalues --- 0.23126 0.23457 0.24265 0.24638 0.24778 Eigenvalues --- 0.25005 0.25104 0.26494 0.30615 0.31905 Eigenvalues --- 0.32578 0.32969 0.34833 0.35108 0.35200 Eigenvalues --- 0.35276 0.35408 0.35555 0.35712 0.35742 Eigenvalues --- 0.35823 0.35861 0.35978 0.36070 0.39521 Eigenvalues --- 0.41804 0.42469 0.42658 0.43196 0.45631 Eigenvalues --- 0.46110 0.46500 0.46765 0.46924 0.47394 Eigenvalues --- 0.54811 0.59437 0.94319 0.99046 RFO step: Lambda=-9.55295799D-04 EMin= 1.31876238D-04 Quartic linear search produced a step of -0.42182. Iteration 1 RMS(Cart)= 0.30384820 RMS(Int)= 0.01893708 Iteration 2 RMS(Cart)= 0.09935280 RMS(Int)= 0.00132608 Iteration 3 RMS(Cart)= 0.00385763 RMS(Int)= 0.00006745 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00006743 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63083 0.00071 0.00000 -0.00122 -0.00121 2.62963 R2 2.63272 -0.00471 -0.00444 -0.00127 -0.00570 2.62702 R3 2.04401 0.00118 0.00387 -0.00275 0.00112 2.04513 R4 2.63306 -0.00112 -0.00033 -0.00034 -0.00067 2.63239 R5 2.05538 -0.00258 -0.00899 0.00695 -0.00204 2.05335 R6 2.62315 0.00033 0.00230 -0.00332 -0.00103 2.62212 R7 2.04970 -0.00092 -0.00345 0.00248 -0.00096 2.04874 R8 2.63366 0.00260 0.00252 0.00412 0.00664 2.64030 R9 2.05226 -0.00222 -0.00638 0.00371 -0.00268 2.04958 R10 2.63822 0.00121 0.00284 -0.00359 -0.00075 2.63748 R11 2.81592 0.00025 -0.00194 0.00871 0.00677 2.82270 R12 2.04094 0.00168 0.00521 -0.00380 0.00141 2.04235 R13 2.86452 -0.00247 -0.00544 -0.00712 -0.01256 2.85196 R14 2.28849 0.00491 0.00105 0.00552 0.00656 2.29505 R15 2.52157 0.00017 -0.00027 -0.00110 -0.00137 2.52020 R16 2.06491 -0.00334 -0.01003 0.00520 -0.00483 2.06008 R17 2.80680 0.00121 0.00394 0.00312 0.00706 2.81386 R18 2.03748 0.00268 0.00761 -0.00212 0.00549 2.04297 R19 2.82759 -0.00125 -0.00286 -0.00375 -0.00661 2.82098 R20 2.32458 -0.01333 -0.00694 -0.00630 -0.01324 2.31134 R21 2.65091 -0.00198 -0.00543 0.00596 0.00053 2.65144 R22 2.64963 -0.00286 -0.00698 0.00238 -0.00460 2.64503 R23 2.61667 0.00034 -0.00211 0.00246 0.00036 2.61703 R24 2.05294 -0.00276 -0.00952 0.00747 -0.00205 2.05089 R25 2.64115 -0.00293 -0.00507 0.00488 -0.00018 2.64097 R26 2.05171 -0.00158 -0.00561 0.00433 -0.00127 2.05044 R27 2.62711 -0.00030 -0.00275 0.00217 -0.00059 2.62652 R28 2.04374 0.00138 0.00403 -0.00236 0.00167 2.04540 R29 2.63204 -0.00211 -0.00785 0.00969 0.00183 2.63387 R30 2.04695 0.00006 -0.00004 0.00061 0.00057 2.04752 R31 2.04004 0.00160 0.00424 -0.00107 0.00317 2.04322 A1 2.09411 0.00043 -0.00050 0.00123 0.00073 2.09483 A2 2.09243 0.00024 -0.00061 0.00685 0.00624 2.09867 A3 2.09665 -0.00066 0.00111 -0.00808 -0.00696 2.08968 A4 2.09672 0.00031 -0.00030 0.00181 0.00148 2.09821 A5 2.09302 -0.00010 -0.00092 0.00267 0.00176 2.09478 A6 2.09339 -0.00021 0.00124 -0.00444 -0.00318 2.09020 A7 2.09142 0.00002 0.00155 -0.00246 -0.00092 2.09049 A8 2.09840 -0.00026 -0.00222 0.00154 -0.00063 2.09777 A9 2.09337 0.00024 0.00057 0.00094 0.00155 2.09492 A10 2.10074 -0.00076 -0.00146 0.00054 -0.00098 2.09976 A11 2.09326 0.00013 0.00321 -0.00933 -0.00612 2.08714 A12 2.08888 0.00064 -0.00167 0.00899 0.00732 2.09620 A13 2.08981 -0.00094 -0.00260 0.00136 -0.00125 2.08857 A14 2.12157 0.00182 0.00058 0.00838 0.00900 2.13056 A15 2.07179 -0.00088 0.00199 -0.00978 -0.00775 2.06403 A16 2.09342 0.00095 0.00336 -0.00227 0.00109 2.09450 A17 2.12137 -0.00114 -0.00223 -0.00493 -0.00715 2.11423 A18 2.06835 0.00020 -0.00112 0.00721 0.00609 2.07445 A19 2.07605 0.00185 -0.00483 0.00922 0.00462 2.08067 A20 2.14502 -0.00125 -0.00388 -0.00581 -0.00947 2.13556 A21 2.05738 -0.00070 0.00564 -0.00182 0.00406 2.06144 A22 2.22273 0.00093 -0.00657 0.00231 -0.00437 2.21836 A23 1.98187 -0.00057 0.00618 -0.00219 0.00387 1.98575 A24 2.07597 -0.00040 0.00082 -0.00256 -0.00185 2.07412 A25 2.11974 0.00389 0.00890 0.01509 0.02391 2.14365 A26 2.08327 -0.00203 -0.00140 -0.00657 -0.00805 2.07523 A27 2.07995 -0.00185 -0.00786 -0.00772 -0.01565 2.06430 A28 2.07695 0.00174 0.00508 -0.00583 -0.00108 2.07587 A29 2.10195 -0.00133 -0.00539 0.00142 -0.00429 2.09766 A30 2.10428 -0.00041 0.00031 0.00421 0.00420 2.10848 A31 2.06129 -0.00021 -0.00098 0.00678 0.00580 2.06709 A32 2.14672 -0.00027 -0.00176 -0.00499 -0.00676 2.13996 A33 2.07449 0.00049 0.00296 -0.00149 0.00143 2.07592 A34 2.10570 -0.00033 -0.00266 0.00252 -0.00015 2.10555 A35 2.06802 -0.00034 0.00117 -0.00736 -0.00619 2.06183 A36 2.10947 0.00066 0.00149 0.00485 0.00633 2.11580 A37 2.09551 -0.00025 -0.00050 -0.00013 -0.00064 2.09487 A38 2.09094 0.00048 -0.00065 0.00708 0.00644 2.09738 A39 2.09673 -0.00022 0.00116 -0.00696 -0.00580 2.09093 A40 2.09265 -0.00001 0.00107 -0.00138 -0.00033 2.09232 A41 2.09697 -0.00019 -0.00035 -0.00231 -0.00263 2.09434 A42 2.09355 0.00020 -0.00075 0.00369 0.00297 2.09652 A43 2.09637 -0.00000 -0.00108 0.00186 0.00076 2.09714 A44 2.09295 0.00046 0.00263 -0.00064 0.00204 2.09499 A45 2.09385 -0.00046 -0.00158 -0.00127 -0.00280 2.09105 A46 2.10152 0.00011 0.00024 -0.00124 -0.00104 2.10048 A47 2.10187 0.00032 0.00269 -0.00550 -0.00278 2.09909 A48 2.07959 -0.00043 -0.00301 0.00671 0.00372 2.08331 D1 -0.00853 0.00027 0.00542 0.00502 0.01045 0.00193 D2 -3.13888 -0.00004 -0.00184 0.00138 -0.00047 -3.13935 D3 3.13053 0.00031 0.00522 0.00731 0.01255 -3.14010 D4 0.00018 -0.00000 -0.00204 0.00368 0.00163 0.00181 D5 0.00210 -0.00011 -0.00433 -0.00055 -0.00488 -0.00278 D6 3.13416 0.00003 0.00046 0.00074 0.00119 3.13535 D7 -3.13696 -0.00015 -0.00412 -0.00287 -0.00698 3.13924 D8 -0.00489 -0.00001 0.00067 -0.00158 -0.00092 -0.00581 D9 0.01720 -0.00043 -0.00670 -0.01152 -0.01821 -0.00101 D10 -3.12177 -0.00032 0.00192 -0.02082 -0.01887 -3.14064 D11 -3.13564 -0.00011 0.00057 -0.00784 -0.00728 3.14026 D12 0.00858 -0.00000 0.00919 -0.01714 -0.00794 0.00063 D13 -0.01950 0.00044 0.00691 0.01358 0.02046 0.00096 D14 -3.13417 0.00011 0.00252 0.00514 0.00769 -3.12648 D15 3.11948 0.00032 -0.00173 0.02286 0.02112 3.14060 D16 0.00481 -0.00001 -0.00611 0.01442 0.00835 0.01316 D17 0.01308 -0.00027 -0.00579 -0.00907 -0.01490 -0.00182 D18 -3.13473 -0.00033 0.00232 -0.01795 -0.01565 3.13280 D19 3.12782 0.00005 -0.00137 -0.00093 -0.00227 3.12555 D20 -0.01999 -0.00001 0.00674 -0.00981 -0.00302 -0.02302 D21 -0.00433 0.00010 0.00449 0.00255 0.00705 0.00272 D22 -3.13669 -0.00003 -0.00016 0.00136 0.00120 -3.13549 D23 -3.13988 0.00015 -0.00340 0.01111 0.00772 -3.13216 D24 0.01095 0.00002 -0.00805 0.00993 0.00186 0.01281 D25 -0.23781 -0.00004 -0.02087 0.06723 0.04630 -0.19150 D26 3.01045 0.00119 0.00508 0.04936 0.05453 3.06497 D27 2.89763 -0.00010 -0.01281 0.05848 0.04558 2.94321 D28 -0.13730 0.00113 0.01314 0.04061 0.05381 -0.08350 D29 1.69735 0.00138 0.04383 0.24629 0.29008 1.98743 D30 -1.52337 0.00075 0.05112 0.20910 0.26014 -1.26323 D31 -1.54554 0.00017 0.01831 0.26297 0.28137 -1.26417 D32 1.51693 -0.00046 0.02560 0.22578 0.25142 1.76835 D33 -0.13199 0.00077 -0.00403 0.02581 0.02186 -0.11013 D34 3.03273 0.00026 0.00776 -0.01522 -0.00748 3.02525 D35 3.09250 0.00143 -0.01182 0.06473 0.05293 -3.13776 D36 -0.02596 0.00092 -0.00004 0.02371 0.02358 -0.00238 D37 2.93179 0.00015 -0.03894 -0.12435 -0.16330 2.76849 D38 -0.21448 -0.00037 -0.03773 -0.17261 -0.21022 -0.42470 D39 -0.23289 0.00066 -0.05052 -0.08339 -0.13403 -0.36693 D40 2.90402 0.00014 -0.04932 -0.13164 -0.18095 2.72307 D41 2.92325 -0.00041 -0.00576 -0.01626 -0.02209 2.90116 D42 -0.25866 -0.00011 0.00332 -0.00762 -0.00435 -0.26301 D43 -0.21366 0.00011 -0.00696 0.03207 0.02515 -0.18851 D44 2.88762 0.00041 0.00212 0.04070 0.04289 2.93051 D45 3.11966 0.00009 0.00576 0.00030 0.00611 3.12577 D46 -0.02386 0.00021 0.00860 0.00286 0.01148 -0.01239 D47 0.01667 -0.00018 -0.00288 -0.00788 -0.01076 0.00591 D48 -3.12685 -0.00006 -0.00005 -0.00532 -0.00540 -3.13225 D49 -3.11194 0.00000 -0.00565 0.00386 -0.00176 -3.11370 D50 0.00776 -0.00013 -0.00908 0.00265 -0.00637 0.00139 D51 -0.01095 0.00029 0.00345 0.01274 0.01616 0.00521 D52 3.10875 0.00016 0.00002 0.01153 0.01155 3.12030 D53 -0.01660 0.00017 0.00421 0.00394 0.00816 -0.00844 D54 3.12861 0.00017 0.00247 0.00651 0.00898 3.13759 D55 3.12696 0.00005 0.00131 0.00134 0.00265 3.12961 D56 -0.01102 0.00004 -0.00043 0.00391 0.00347 -0.00754 D57 0.01062 -0.00027 -0.00606 -0.00474 -0.01080 -0.00018 D58 -3.13631 -0.00000 0.00172 -0.00430 -0.00259 -3.13890 D59 -3.13460 -0.00026 -0.00431 -0.00729 -0.01159 3.13699 D60 0.00165 0.00000 0.00347 -0.00685 -0.00338 -0.00173 D61 -0.00496 0.00038 0.00665 0.00958 0.01623 0.01127 D62 -3.14034 0.00023 -0.00162 0.01675 0.01516 -3.12519 D63 -3.14123 0.00011 -0.00112 0.00916 0.00803 -3.13320 D64 0.00658 -0.00003 -0.00939 0.01633 0.00695 0.01353 D65 0.00526 -0.00040 -0.00539 -0.01367 -0.01906 -0.01381 D66 -3.11473 -0.00028 -0.00209 -0.01233 -0.01441 -3.12914 D67 3.14063 -0.00024 0.00286 -0.02084 -0.01798 3.12265 D68 0.02065 -0.00013 0.00615 -0.01950 -0.01332 0.00733 Item Value Threshold Converged? Maximum Force 0.013329 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 1.307852 0.001800 NO RMS Displacement 0.393353 0.001200 NO Predicted change in Energy=-8.796463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004749 -0.185817 0.237103 2 6 0 0.212366 -0.461769 1.585110 3 6 0 1.501319 -0.447788 2.113186 4 6 0 2.580185 -0.158626 1.289921 5 6 0 2.378993 0.119318 -0.064479 6 6 0 1.085437 0.102873 -0.588311 7 1 0 0.945411 0.314164 -1.638932 8 6 0 3.510128 0.446254 -0.983613 9 6 0 4.874745 0.724666 -0.402263 10 6 0 5.978459 -0.008507 -0.553415 11 6 0 5.981993 -1.329707 -1.240171 12 6 0 7.266590 -1.854107 -1.790860 13 6 0 7.330110 -3.203952 -2.168381 14 6 0 8.493159 -3.733614 -2.701901 15 6 0 9.615520 -2.919815 -2.878432 16 6 0 9.561962 -1.578581 -2.517837 17 6 0 8.396412 -1.047216 -1.968497 18 1 0 8.365017 0.000518 -1.703331 19 1 0 10.425688 -0.941810 -2.667742 20 1 0 10.523478 -3.333704 -3.297784 21 1 0 8.535032 -4.779469 -2.987832 22 1 0 6.443750 -3.815430 -2.033099 23 8 0 4.956929 -1.994237 -1.300480 24 1 0 6.914479 0.370595 -0.167529 25 1 0 4.947289 1.685059 0.108426 26 8 0 3.351469 0.612129 -2.176215 27 1 0 3.583752 -0.162441 1.701231 28 1 0 1.662691 -0.663706 3.163285 29 1 0 -0.632160 -0.689462 2.229779 30 1 0 -0.996600 -0.195206 -0.173316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391538 0.000000 3 C 2.414133 1.393003 0.000000 4 C 2.782452 2.405327 1.387564 0.000000 5 C 2.412694 2.784435 2.415398 1.397187 0.000000 6 C 1.390157 2.409322 2.788238 2.414624 1.395692 7 H 2.157391 3.396156 3.868849 3.387358 2.138229 8 C 3.765282 4.277625 3.797998 2.529749 1.493707 9 C 4.995461 5.205291 4.368311 2.984743 2.590236 10 C 6.028397 6.166568 5.229581 3.868939 3.634770 11 C 6.262449 6.482602 5.665618 4.398306 4.057528 12 C 7.722057 7.943416 7.103355 5.859032 5.546476 13 C 8.279879 8.501208 7.739707 6.617828 6.323296 14 C 9.658039 9.882052 9.103161 7.979877 7.693120 15 C 10.466529 10.695069 9.842126 8.631064 8.337984 16 C 10.043396 10.271143 9.364776 8.078397 7.777973 17 C 8.719328 8.941447 8.035033 6.725725 6.418365 18 H 8.584527 8.803027 7.866203 6.515302 6.207450 19 H 10.844612 11.073804 10.136355 8.822040 8.523630 20 H 11.534655 11.764764 10.909008 9.706907 9.418612 21 H 10.211150 10.431735 9.708603 8.666693 8.392909 22 H 7.732312 7.947869 7.277384 6.272305 5.989988 23 O 5.491688 5.760726 5.097633 3.965924 3.555357 24 H 6.943896 6.977313 5.930744 4.603297 4.543610 25 H 5.286345 5.404532 4.521373 3.224637 3.012904 26 O 4.202542 5.015456 4.790141 3.633599 2.376553 27 H 3.866973 3.386639 2.141882 1.084590 2.156053 28 H 3.397012 2.152872 1.084145 2.146252 3.397746 29 H 2.151760 1.086585 2.150287 3.388847 3.871020 30 H 1.082235 2.150516 3.395804 3.864685 3.391961 6 7 8 9 10 6 C 0.000000 7 H 1.080766 0.000000 8 C 2.480585 2.650408 0.000000 9 C 3.844489 4.139749 1.509192 0.000000 10 C 4.894414 5.158879 2.546475 1.333632 0.000000 11 C 5.143294 5.313048 3.054501 2.479624 1.489032 12 C 6.594130 6.684443 4.478204 3.781427 2.568422 13 C 7.240694 7.309024 5.414789 4.958026 3.827002 14 C 8.605826 8.630348 6.727139 6.185266 4.981579 15 C 9.335075 9.336261 7.224720 6.472141 5.206692 16 C 8.854481 8.865659 6.563421 5.634767 4.377851 17 C 7.528478 7.581516 5.203481 4.242027 2.987954 18 H 7.365191 7.426512 4.928146 3.794624 2.649160 19 H 9.625782 9.618293 7.251757 6.222741 5.011914 20 H 10.403265 10.382586 8.296417 7.534095 6.264638 21 H 9.224502 9.239425 7.521618 7.097772 5.935026 22 H 6.793529 6.887717 5.279158 5.072857 4.110794 23 O 4.460214 4.640641 2.854757 2.864608 2.354730 24 H 5.850339 6.148006 3.501617 2.083503 1.081092 25 H 4.231153 4.576859 2.189205 1.090148 2.090337 26 O 2.813483 2.483258 1.214490 2.340927 3.149562 27 H 3.399113 4.283069 2.753964 2.622653 3.292681 28 H 3.872381 4.952980 4.673521 4.995799 5.733150 29 H 3.394049 4.296850 5.364168 6.265254 7.204871 30 H 2.143817 2.485738 4.623705 5.947375 6.987902 11 12 13 14 15 11 C 0.000000 12 C 1.492797 0.000000 13 C 2.488330 1.403081 0.000000 14 C 3.771124 2.422192 1.384871 0.000000 15 C 4.291254 2.799289 2.409981 1.397543 0.000000 16 C 3.809271 2.423457 2.783004 2.412547 1.389894 17 C 2.537652 1.399688 2.414221 2.786391 2.412641 18 H 2.768180 2.157276 3.399401 3.867467 3.387176 19 H 4.683465 3.403103 3.866426 3.395586 2.147852 20 H 5.373533 3.881668 3.389688 2.153415 1.082380 21 H 4.633917 3.405794 2.146064 1.085045 2.153540 22 H 2.649674 2.140685 1.085284 2.157328 3.402475 23 O 1.223108 2.365299 2.801544 4.182623 5.004907 24 H 2.216104 2.776415 4.117467 5.075411 5.046921 25 H 3.460945 4.638118 5.896110 7.059260 7.205454 26 O 3.400965 4.643166 5.512904 6.752688 7.225377 27 H 3.970632 5.349741 6.185457 7.499542 8.059693 28 H 6.204060 7.573922 8.185301 9.512100 10.239134 29 H 7.496499 8.939362 9.437384 10.810170 11.665473 30 H 7.150247 8.581882 9.075623 10.438850 11.285311 16 17 18 19 20 16 C 0.000000 17 C 1.393783 0.000000 18 H 2.142347 1.081224 0.000000 19 H 1.083500 2.148957 2.462607 0.000000 20 H 2.147856 3.394030 4.279984 2.475414 0.000000 21 H 3.394283 3.871430 4.952486 4.290065 2.477947 22 H 3.868037 3.388225 4.285029 4.951393 4.298333 23 O 4.781323 3.629481 3.969433 5.734486 6.063815 24 H 4.041336 2.729432 2.144692 4.505780 6.045262 25 H 6.232480 4.865736 4.219124 6.679850 8.239182 26 O 6.594402 5.314886 5.072805 7.259538 8.262277 27 H 7.452851 6.116488 5.871805 8.155209 9.121779 28 H 9.772954 8.474979 8.309412 10.529404 11.286622 29 H 11.280537 9.963364 9.843507 12.096504 12.727695 30 H 10.903840 9.600899 9.487841 11.715299 12.341987 21 22 23 24 25 21 H 0.000000 22 H 2.492859 0.000000 23 O 4.838129 2.462542 0.000000 24 H 6.091260 4.607031 3.272309 0.000000 25 H 8.015537 6.089409 3.939839 2.381975 0.000000 26 O 7.523123 5.402404 3.183953 4.097340 2.986203 27 H 8.235256 5.955597 3.775097 3.856182 2.794551 28 H 10.099744 7.732677 5.705043 6.304394 5.063344 29 H 11.313225 8.832458 6.738182 7.988903 6.424076 30 H 10.944815 8.480780 6.320722 7.931289 6.240561 26 27 28 29 30 26 O 0.000000 27 H 3.960871 0.000000 28 H 5.743692 2.465633 0.000000 29 H 6.080809 4.281475 2.477587 0.000000 30 H 4.854802 4.949204 4.292345 2.480317 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.916860 -0.602608 0.815877 2 6 0 5.145624 -1.027395 -0.489343 3 6 0 4.196229 -0.789614 -1.480589 4 6 0 3.018836 -0.127854 -1.162544 5 6 0 2.782593 0.301364 0.145926 6 6 0 3.736935 0.059467 1.135206 7 1 0 3.538220 0.392094 2.144129 8 6 0 1.534433 1.026674 0.529568 9 6 0 0.611049 1.527700 -0.553942 10 6 0 -0.629528 1.110664 -0.810116 11 6 0 -1.251554 -0.048494 -0.112511 12 6 0 -2.739879 -0.160237 -0.083466 13 6 0 -3.310726 -1.380672 0.308082 14 6 0 -4.686266 -1.529029 0.369301 15 6 0 -5.520501 -0.454451 0.049205 16 6 0 -4.967068 0.762728 -0.330260 17 6 0 -3.583075 0.909664 -0.405116 18 1 0 -3.166040 1.865541 -0.690466 19 1 0 -5.611241 1.601937 -0.564229 20 1 0 -6.595491 -0.570207 0.099633 21 1 0 -5.119642 -2.477385 0.669515 22 1 0 -2.644694 -2.198738 0.563051 23 8 0 -0.548233 -0.919998 0.379234 24 1 0 -1.215026 1.636711 -1.551214 25 1 0 1.000634 2.386378 -1.101040 26 8 0 1.287943 1.333400 1.678546 27 1 0 2.275596 0.043162 -1.933701 28 1 0 4.374492 -1.121522 -2.497166 29 1 0 6.066983 -1.546734 -0.738443 30 1 0 5.654764 -0.785895 1.586029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3129867 0.1704118 0.1667543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1128.3262856590 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.21D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 7.11D-07 NBFU= 557 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.992796 -0.118829 0.013904 -0.006559 Ang= -13.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.574461562 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0041 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 0.002417790 0.000686991 -0.002736811 2 6 -0.000916860 -0.000568242 0.003239795 3 6 -0.001783907 -0.000242954 0.000181006 4 6 0.002239162 0.000307825 0.000098536 5 6 0.003446477 0.000484036 -0.001918824 6 6 -0.003581517 -0.001297749 0.003089796 7 1 0.000204298 0.000359309 -0.001015355 8 6 0.001765101 -0.000237802 -0.000558807 9 6 -0.000224684 0.001680196 0.001503245 10 6 -0.002362274 0.001789853 -0.002198149 11 6 -0.004559485 -0.006438787 0.004868383 12 6 0.002814778 -0.000673631 -0.001891165 13 6 -0.002954766 0.000736073 0.000764926 14 6 0.002466852 0.000506242 -0.000529024 15 6 -0.003278665 -0.000622462 0.000827804 16 6 -0.001268907 0.001265379 0.000915687 17 6 0.000522045 -0.002763252 -0.001483499 18 1 0.000494828 0.000683513 -0.000256781 19 1 -0.000051709 -0.000006966 0.000327653 20 1 0.000669755 -0.000147976 -0.000398650 21 1 -0.000395067 0.001010280 0.000536829 22 1 0.001670272 0.000960192 -0.000399595 23 8 0.003372309 0.003235742 -0.000900116 24 1 0.001198606 0.000691014 0.000275903 25 1 -0.000069483 -0.002074233 0.000684452 26 8 -0.001704272 0.000411054 -0.000354972 27 1 -0.000367620 0.000118918 -0.000872860 28 1 -0.000193561 -0.000106240 -0.000642854 29 1 0.001311149 0.000464635 -0.001213641 30 1 -0.000880646 -0.000210959 0.000057091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006438787 RMS 0.001771960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539901 RMS 0.001003241 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.02D-04 DEPred=-8.80D-04 R=-3.44D-01 Trust test=-3.44D-01 RLast= 6.64D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00789 0.00860 0.00901 0.01661 Eigenvalues --- 0.01742 0.01911 0.02001 0.02045 0.02084 Eigenvalues --- 0.02126 0.02144 0.02158 0.02172 0.02179 Eigenvalues --- 0.02183 0.02189 0.02191 0.02198 0.02200 Eigenvalues --- 0.02205 0.02213 0.02223 0.02250 0.03232 Eigenvalues --- 0.03461 0.04027 0.09337 0.15581 0.15853 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16027 0.16088 0.16694 Eigenvalues --- 0.21817 0.21884 0.22000 0.22010 0.22140 Eigenvalues --- 0.23099 0.23270 0.24086 0.24725 0.24877 Eigenvalues --- 0.25046 0.25627 0.27068 0.27806 0.30813 Eigenvalues --- 0.32082 0.32708 0.33694 0.34874 0.35133 Eigenvalues --- 0.35269 0.35323 0.35410 0.35604 0.35735 Eigenvalues --- 0.35797 0.35858 0.35957 0.35985 0.38149 Eigenvalues --- 0.41550 0.42213 0.42497 0.43263 0.45339 Eigenvalues --- 0.46028 0.46529 0.46727 0.46883 0.47427 Eigenvalues --- 0.54901 0.59494 0.83519 0.98734 RFO step: Lambda=-2.20011464D-03 EMin= 4.60344765D-04 Quartic linear search produced a step of -0.64067. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.28639728 RMS(Int)= 0.02247450 Iteration 2 RMS(Cart)= 0.13021993 RMS(Int)= 0.00185328 Iteration 3 RMS(Cart)= 0.00420527 RMS(Int)= 0.00008453 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00008451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 0.00122 0.00077 0.00982 0.01057 2.64020 R2 2.62702 -0.00200 0.00365 -0.03496 -0.03132 2.59569 R3 2.04513 0.00079 -0.00072 0.00803 0.00732 2.05244 R4 2.63239 -0.00079 0.00043 -0.01202 -0.01160 2.62080 R5 2.05335 -0.00184 0.00130 -0.01726 -0.01595 2.03740 R6 2.62212 0.00137 0.00066 0.00678 0.00746 2.62957 R7 2.04874 -0.00063 0.00062 -0.00494 -0.00433 2.04441 R8 2.64030 -0.00041 -0.00425 0.00933 0.00510 2.64540 R9 2.04958 -0.00067 0.00172 -0.01314 -0.01143 2.03815 R10 2.63748 0.00160 0.00048 0.01266 0.01314 2.65062 R11 2.82270 -0.00250 -0.00434 -0.01107 -0.01541 2.80729 R12 2.04235 0.00103 -0.00091 0.01221 0.01131 2.05366 R13 2.85196 -0.00078 0.00804 -0.01338 -0.00533 2.84662 R14 2.29505 0.00063 -0.00420 0.00921 0.00500 2.30006 R15 2.52020 -0.00155 0.00088 -0.00317 -0.00229 2.51791 R16 2.06008 -0.00151 0.00309 -0.02247 -0.01938 2.04070 R17 2.81386 0.00090 -0.00452 0.01299 0.00846 2.82233 R18 2.04297 0.00138 -0.00352 0.01850 0.01498 2.05795 R19 2.82098 0.00085 0.00424 0.00104 0.00528 2.82625 R20 2.31134 -0.00454 0.00848 -0.03308 -0.02460 2.28674 R21 2.65144 -0.00229 -0.00034 -0.01690 -0.01725 2.63419 R22 2.64503 -0.00099 0.00295 -0.01158 -0.00862 2.63640 R23 2.61703 -0.00022 -0.00023 0.00485 0.00461 2.62163 R24 2.05089 -0.00195 0.00131 -0.01806 -0.01675 2.03414 R25 2.64097 -0.00227 0.00011 -0.02345 -0.02335 2.61763 R26 2.05044 -0.00113 0.00082 -0.00989 -0.00908 2.04136 R27 2.62652 -0.00036 0.00038 0.00378 0.00416 2.63068 R28 2.04540 0.00077 -0.00107 0.00957 0.00851 2.05391 R29 2.63387 -0.00276 -0.00117 -0.01563 -0.01679 2.61708 R30 2.04752 -0.00009 -0.00036 -0.00042 -0.00078 2.04673 R31 2.04322 0.00058 -0.00203 0.01040 0.00837 2.05159 A1 2.09483 0.00010 -0.00046 0.00196 0.00148 2.09631 A2 2.09867 -0.00048 -0.00400 -0.00579 -0.00978 2.08889 A3 2.08968 0.00038 0.00446 0.00383 0.00830 2.09798 A4 2.09821 -0.00028 -0.00095 -0.00436 -0.00532 2.09289 A5 2.09478 -0.00004 -0.00112 -0.00061 -0.00174 2.09304 A6 2.09020 0.00032 0.00204 0.00498 0.00701 2.09722 A7 2.09049 0.00037 0.00059 0.00619 0.00679 2.09728 A8 2.09777 -0.00031 0.00040 -0.00675 -0.00640 2.09136 A9 2.09492 -0.00006 -0.00100 0.00053 -0.00053 2.09440 A10 2.09976 -0.00034 0.00063 -0.00410 -0.00341 2.09635 A11 2.08714 0.00086 0.00392 0.00935 0.01324 2.10038 A12 2.09620 -0.00053 -0.00469 -0.00503 -0.00975 2.08645 A13 2.08857 -0.00039 0.00080 -0.01266 -0.01182 2.07674 A14 2.13056 -0.00188 -0.00576 0.00502 -0.00077 2.12980 A15 2.06403 0.00227 0.00497 0.00766 0.01261 2.07664 A16 2.09450 0.00053 -0.00070 0.01294 0.01225 2.10675 A17 2.11423 0.00010 0.00458 -0.00469 -0.00012 2.11411 A18 2.07445 -0.00063 -0.00390 -0.00822 -0.01213 2.06232 A19 2.08067 -0.00335 -0.00296 0.00084 -0.00217 2.07851 A20 2.13556 0.00001 0.00607 -0.00744 -0.00143 2.13413 A21 2.06144 0.00336 -0.00260 0.00417 0.00152 2.06296 A22 2.21836 -0.00183 0.00280 -0.01027 -0.00740 2.21095 A23 1.98575 0.00120 -0.00248 0.00615 0.00373 1.98948 A24 2.07412 0.00069 0.00119 0.00340 0.00464 2.07877 A25 2.14365 -0.00103 -0.01532 0.02539 0.01010 2.15374 A26 2.07523 0.00041 0.00516 -0.00989 -0.00470 2.07052 A27 2.06430 0.00062 0.01003 -0.01550 -0.00544 2.05886 A28 2.07587 0.00035 0.00069 0.00996 0.01013 2.08600 A29 2.09766 -0.00041 0.00275 -0.01052 -0.00830 2.08936 A30 2.10848 0.00013 -0.00269 0.00241 -0.00081 2.10767 A31 2.06709 -0.00126 -0.00372 -0.00886 -0.01257 2.05453 A32 2.13996 0.00082 0.00433 0.00125 0.00560 2.14555 A33 2.07592 0.00044 -0.00092 0.00795 0.00708 2.08300 A34 2.10555 -0.00061 0.00009 -0.00841 -0.00832 2.09723 A35 2.06183 0.00052 0.00397 0.00737 0.01133 2.07316 A36 2.11580 0.00010 -0.00406 0.00102 -0.00304 2.11276 A37 2.09487 0.00003 0.00041 0.00141 0.00182 2.09669 A38 2.09738 -0.00044 -0.00412 -0.00652 -0.01064 2.08673 A39 2.09093 0.00041 0.00371 0.00512 0.00883 2.09976 A40 2.09232 0.00033 0.00021 0.00427 0.00448 2.09680 A41 2.09434 -0.00003 0.00169 -0.00116 0.00050 2.09484 A42 2.09652 -0.00030 -0.00190 -0.00314 -0.00507 2.09145 A43 2.09714 -0.00050 -0.00049 -0.00666 -0.00714 2.08999 A44 2.09499 0.00040 -0.00131 0.00745 0.00609 2.10108 A45 2.09105 0.00010 0.00179 -0.00072 0.00102 2.09207 A46 2.10048 0.00032 0.00067 0.00132 0.00203 2.10251 A47 2.09909 0.00047 0.00178 0.00915 0.01091 2.11000 A48 2.08331 -0.00079 -0.00239 -0.01069 -0.01310 2.07022 D1 0.00193 -0.00010 -0.00670 0.01344 0.00673 0.00866 D2 -3.13935 0.00000 0.00030 -0.00432 -0.00401 3.13983 D3 -3.14010 -0.00011 -0.00804 0.01379 0.00574 -3.13436 D4 0.00181 -0.00001 -0.00104 -0.00397 -0.00500 -0.00319 D5 -0.00278 0.00002 0.00312 -0.00738 -0.00426 -0.00704 D6 3.13535 0.00003 -0.00076 0.00232 0.00158 3.13693 D7 3.13924 0.00003 0.00447 -0.00773 -0.00326 3.13598 D8 -0.00581 0.00005 0.00059 0.00197 0.00258 -0.00323 D9 -0.00101 0.00011 0.01167 -0.01912 -0.00746 -0.00848 D10 -3.14064 0.00018 0.01209 -0.00324 0.00880 -3.13184 D11 3.14026 0.00002 0.00467 -0.00140 0.00330 -3.13962 D12 0.00063 0.00008 0.00509 0.01448 0.01957 0.02020 D13 0.00096 -0.00005 -0.01311 0.01880 0.00573 0.00669 D14 -3.12648 0.00005 -0.00493 0.00054 -0.00444 -3.13092 D15 3.14060 -0.00012 -0.01353 0.00293 -0.01057 3.13002 D16 0.01316 -0.00001 -0.00535 -0.01532 -0.02074 -0.00759 D17 -0.00182 -0.00002 0.00955 -0.01274 -0.00315 -0.00496 D18 3.13280 0.00018 0.01003 -0.00981 0.00025 3.13305 D19 3.12555 -0.00012 0.00146 0.00573 0.00713 3.13268 D20 -0.02302 0.00008 0.00194 0.00866 0.01053 -0.01249 D21 0.00272 0.00004 -0.00452 0.00700 0.00246 0.00518 D22 -3.13549 0.00002 -0.00077 -0.00249 -0.00323 -3.13872 D23 -3.13216 -0.00013 -0.00494 0.00419 -0.00078 -3.13295 D24 0.01281 -0.00015 -0.00119 -0.00530 -0.00647 0.00634 D25 -0.19150 0.00011 -0.02966 0.03314 0.00346 -0.18804 D26 3.06497 -0.00029 -0.03493 0.05802 0.02307 3.08805 D27 2.94321 0.00029 -0.02920 0.03595 0.00676 2.94998 D28 -0.08350 -0.00010 -0.03447 0.06083 0.02638 -0.05712 D29 1.98743 -0.00158 -0.18585 -0.10416 -0.29001 1.69741 D30 -1.26323 -0.00078 -0.16666 -0.11178 -0.27844 -1.54168 D31 -1.26417 -0.00140 -0.18026 -0.12874 -0.30901 -1.57318 D32 1.76835 -0.00059 -0.16108 -0.13637 -0.29743 1.47092 D33 -0.11013 -0.00170 -0.01401 0.01647 0.00244 -0.10769 D34 3.02525 -0.00058 0.00479 0.01619 0.02100 3.04625 D35 -3.13776 -0.00256 -0.03391 0.02435 -0.00957 3.13586 D36 -0.00238 -0.00144 -0.01511 0.02407 0.00900 0.00662 D37 2.76849 -0.00039 0.10462 0.11318 0.21790 2.98639 D38 -0.42470 0.00111 0.13468 0.15385 0.28839 -0.13631 D39 -0.36693 -0.00151 0.08587 0.11344 0.19945 -0.16747 D40 2.72307 -0.00000 0.11593 0.15411 0.26994 2.99301 D41 2.90116 0.00068 0.01415 0.00506 0.01934 2.92049 D42 -0.26301 0.00060 0.00279 0.02321 0.02610 -0.23691 D43 -0.18851 -0.00082 -0.01612 -0.03547 -0.05169 -0.24019 D44 2.93051 -0.00089 -0.02748 -0.01732 -0.04492 2.88559 D45 3.12577 0.00013 -0.00392 0.00906 0.00508 3.13085 D46 -0.01239 0.00004 -0.00735 0.01652 0.00914 -0.00324 D47 0.00591 0.00020 0.00689 -0.00833 -0.00143 0.00448 D48 -3.13225 0.00010 0.00346 -0.00087 0.00264 -3.12961 D49 -3.11370 -0.00015 0.00112 -0.00620 -0.00511 -3.11881 D50 0.00139 -0.00006 0.00408 -0.01560 -0.01160 -0.01020 D51 0.00521 -0.00024 -0.01036 0.01184 0.00152 0.00673 D52 3.12030 -0.00016 -0.00740 0.00244 -0.00497 3.11533 D53 -0.00844 -0.00009 -0.00523 0.00900 0.00377 -0.00468 D54 3.13759 -0.00011 -0.00576 0.00664 0.00089 3.13848 D55 3.12961 0.00001 -0.00169 0.00132 -0.00037 3.12924 D56 -0.00754 -0.00002 -0.00222 -0.00104 -0.00324 -0.01079 D57 -0.00018 0.00003 0.00692 -0.01303 -0.00611 -0.00629 D58 -3.13890 0.00002 0.00166 0.00405 0.00572 -3.13318 D59 3.13699 0.00005 0.00743 -0.01071 -0.00327 3.13372 D60 -0.00173 0.00004 0.00217 0.00638 0.00857 0.00684 D61 0.01127 -0.00008 -0.01040 0.01654 0.00614 0.01740 D62 -3.12519 -0.00010 -0.00971 0.00005 -0.00971 -3.13489 D63 -3.13320 -0.00006 -0.00514 -0.00056 -0.00566 -3.13887 D64 0.01353 -0.00009 -0.00445 -0.01705 -0.02151 -0.00798 D65 -0.01381 0.00019 0.01221 -0.01604 -0.00382 -0.01763 D66 -3.12914 0.00008 0.00923 -0.00703 0.00216 -3.12698 D67 3.12265 0.00021 0.01152 0.00044 0.01196 3.13461 D68 0.00733 0.00011 0.00853 0.00945 0.01794 0.02526 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 1.225583 0.001800 NO RMS Displacement 0.404881 0.001200 NO Predicted change in Energy=-1.081347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175254 -0.402842 0.327584 2 6 0 0.578540 -0.912574 1.564319 3 6 0 1.914666 -0.858781 1.932116 4 6 0 2.856054 -0.307571 1.068253 5 6 0 2.456749 0.202384 -0.172786 6 6 0 1.101244 0.141927 -0.528274 7 1 0 0.806540 0.539234 -1.495911 8 6 0 3.423731 0.809669 -1.123061 9 6 0 4.824533 1.104550 -0.654077 10 6 0 5.901632 0.341355 -0.835013 11 6 0 5.849888 -1.024130 -1.437796 12 6 0 7.124569 -1.725125 -1.785044 13 6 0 7.055357 -3.083928 -2.088319 14 6 0 8.204951 -3.781343 -2.429890 15 6 0 9.426013 -3.128973 -2.476444 16 6 0 9.503478 -1.769294 -2.187996 17 6 0 8.358290 -1.075587 -1.834072 18 1 0 8.437426 -0.012934 -1.626355 19 1 0 10.455188 -1.253910 -2.229236 20 1 0 10.324342 -3.675279 -2.751879 21 1 0 8.140563 -4.834761 -2.660290 22 1 0 6.097164 -3.573475 -2.058531 23 8 0 4.778771 -1.542432 -1.657774 24 1 0 6.871090 0.723500 -0.518661 25 1 0 4.941314 2.080211 -0.206174 26 8 0 3.091049 1.204792 -2.225160 27 1 0 3.897321 -0.273204 1.347247 28 1 0 2.226781 -1.262080 2.886235 29 1 0 -0.151071 -1.338012 2.234441 30 1 0 -0.873076 -0.440774 0.046174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397133 0.000000 3 C 2.409970 1.386867 0.000000 4 C 2.782868 2.408149 1.391511 0.000000 5 C 2.412859 2.790759 2.418788 1.399884 0.000000 6 C 1.373581 2.400862 2.777874 2.414602 1.402647 7 H 2.147362 3.394811 3.864421 3.390062 2.141802 8 C 3.758611 4.275891 3.794088 2.524349 1.485554 9 C 4.985147 5.197935 4.360091 2.972443 2.579137 10 C 5.890405 5.971972 4.999323 3.649531 3.510709 11 C 5.975286 6.067310 5.183592 3.969482 3.823347 12 C 7.382724 7.397903 6.458399 5.326442 5.301246 13 C 7.769210 7.746335 6.895062 5.941907 5.967940 14 C 9.137503 9.074452 8.193665 7.274256 7.348906 15 C 10.043451 9.975869 9.000528 7.980573 8.060733 16 C 9.757617 9.719483 8.682996 7.545067 7.589794 17 C 8.490431 8.491180 7.466691 6.268009 6.262689 18 H 8.499023 8.529469 7.478273 6.204791 6.158549 19 H 10.627262 10.585639 9.508602 8.337616 8.385989 20 H 11.099367 11.011029 10.029713 9.039370 9.142594 21 H 9.592468 9.508683 8.698299 7.894525 7.991636 22 H 7.128498 7.117629 6.386558 5.563066 5.573667 23 O 5.141273 5.331092 4.643036 3.557098 3.262110 24 H 6.842441 6.827279 5.751179 4.438685 4.458431 25 H 5.400535 5.578997 4.729752 3.416720 3.114548 26 O 4.195575 5.015585 4.788021 3.631671 2.370527 27 H 3.861386 3.386772 2.148464 1.078544 2.147541 28 H 3.390243 2.141568 1.081855 2.147588 3.399287 29 H 2.148752 1.078144 2.142040 3.385943 3.868887 30 H 1.086106 2.152801 3.391609 3.868953 3.398431 6 7 8 9 10 6 C 0.000000 7 H 1.086750 0.000000 8 C 2.488693 2.657412 0.000000 9 C 3.847772 4.143975 1.506369 0.000000 10 C 4.814310 5.141586 2.538166 1.332421 0.000000 11 C 4.973584 5.280421 3.057469 2.489347 1.493511 12 C 6.430070 6.717768 4.534271 3.817894 2.582339 13 C 6.949197 7.247479 5.411149 4.957517 3.825496 14 C 8.334917 8.618363 6.756127 6.201023 4.984531 15 C 9.154011 9.418731 7.305610 6.512861 5.211404 16 C 8.775248 9.024689 6.689429 5.701264 4.388473 17 C 7.473430 7.729872 5.330066 4.316575 3.006828 18 H 7.419523 7.651949 5.105597 3.904752 2.679924 19 H 9.609261 9.841216 7.411031 6.304581 5.022311 20 H 10.226486 10.484662 8.389652 7.582575 6.274400 21 H 8.880592 9.166432 7.514730 7.091993 5.927616 22 H 6.411327 6.724701 5.218650 5.047376 4.106231 23 O 4.199647 4.487555 2.766665 2.831257 2.342309 24 H 5.799090 6.145546 3.501002 2.086129 1.089019 25 H 4.313563 4.597215 2.181287 1.079893 2.083571 26 O 2.822840 2.488725 1.217137 2.341648 3.252293 27 H 3.392338 4.277444 2.738489 2.600620 3.026087 28 H 3.859656 4.946213 4.668971 4.988293 5.470213 29 H 3.375072 4.284460 5.353930 6.250303 6.991212 30 H 2.137165 2.481845 4.625286 5.944841 6.876401 11 12 13 14 15 11 C 0.000000 12 C 1.495589 0.000000 13 C 2.473682 1.393955 0.000000 14 C 3.759360 2.410618 1.387308 0.000000 15 C 4.277595 2.783068 2.402640 1.385188 0.000000 16 C 3.803523 2.413199 2.780556 2.406871 1.392096 17 C 2.540032 1.395124 2.407428 2.774820 2.401889 18 H 2.784497 2.163418 3.399196 3.860132 3.377818 19 H 4.678457 3.392989 3.863635 3.389948 2.153178 20 H 5.364340 3.869938 3.387665 2.146333 1.086881 21 H 4.611138 3.386463 2.137812 1.080241 2.143804 22 H 2.635454 2.132312 1.076419 2.150322 3.384298 23 O 1.210091 2.356341 2.782880 4.165044 4.978372 24 H 2.223032 2.768347 4.122413 5.072040 5.020169 25 H 3.461117 4.662619 5.888971 7.067818 7.238940 26 O 3.633074 5.004738 5.841881 7.145309 7.679611 27 H 3.483227 4.725934 5.447612 6.717847 7.303592 28 H 5.646306 6.784069 7.168017 8.387275 9.169109 29 H 7.042398 8.321121 8.582953 9.876688 10.822224 30 H 6.909466 8.304532 8.625681 9.985032 10.938978 16 17 18 19 20 16 C 0.000000 17 C 1.384900 0.000000 18 H 2.129955 1.085652 0.000000 19 H 1.083085 2.141246 2.444351 0.000000 20 H 2.150480 3.386168 4.270835 2.480586 0.000000 21 H 3.387874 3.855053 4.940362 4.285533 2.474203 22 H 3.856788 3.376762 4.282647 4.939828 4.284873 23 O 4.759775 3.614136 3.965616 5.712401 6.041479 24 H 3.991261 2.679325 2.054928 4.436437 6.021750 25 H 6.289646 4.927965 4.315202 6.753662 8.281502 26 O 7.068650 5.752991 5.515902 7.763748 8.741456 27 H 6.794499 5.537585 5.433470 7.533833 8.347667 28 H 8.885686 7.740251 7.777914 9.688901 10.157872 29 H 10.627995 9.435619 9.509147 11.507573 11.834716 30 H 10.697166 9.442268 9.469206 11.583102 11.986380 21 22 23 24 25 21 H 0.000000 22 H 2.475568 0.000000 23 O 4.811041 2.454364 0.000000 24 H 6.090353 4.629704 3.287830 0.000000 25 H 8.004668 6.060642 3.906035 2.379569 0.000000 26 O 7.884360 5.647683 3.273770 4.175224 2.875090 27 H 7.407648 5.227851 3.379060 3.649429 3.006925 28 H 8.860068 6.691272 5.219126 6.091425 5.301188 29 H 10.243869 7.903629 6.284463 7.819217 6.601003 30 H 10.386422 7.926402 6.005037 7.851540 6.342411 26 27 28 29 30 26 O 0.000000 27 H 3.949258 0.000000 28 H 5.740974 2.477311 0.000000 29 H 6.071675 4.279067 2.466735 0.000000 30 H 4.856041 4.947480 4.283644 2.472820 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.713207 -0.762813 0.694889 2 6 0 4.616402 -1.617598 -0.405998 3 6 0 3.556046 -1.488730 -1.290552 4 6 0 2.582951 -0.516856 -1.078772 5 6 0 2.674813 0.340343 0.024155 6 6 0 3.754731 0.197764 0.907822 7 1 0 3.811345 0.868505 1.761007 8 6 0 1.666169 1.399313 0.285100 9 6 0 0.651376 1.722626 -0.780176 10 6 0 -0.596308 1.261407 -0.857032 11 6 0 -1.146486 0.221316 0.062801 12 6 0 -2.608895 -0.090452 0.032040 13 6 0 -3.041539 -1.236666 0.696963 14 6 0 -4.388801 -1.567255 0.711794 15 6 0 -5.310810 -0.756522 0.070423 16 6 0 -4.890262 0.397236 -0.585255 17 6 0 -3.543905 0.720617 -0.611617 18 1 0 -3.237820 1.631785 -1.116320 19 1 0 -5.608536 1.037287 -1.082740 20 1 0 -6.366830 -1.012955 0.089780 21 1 0 -4.713011 -2.459305 1.227601 22 1 0 -2.313788 -1.849879 1.199980 23 8 0 -0.409088 -0.345070 0.837250 24 1 0 -1.249788 1.651444 -1.636003 25 1 0 0.978630 2.472278 -1.485225 26 8 0 1.711359 2.111109 1.271369 27 1 0 1.751859 -0.420564 -1.759411 28 1 0 3.477566 -2.157239 -2.137516 29 1 0 5.371299 -2.369431 -0.571140 30 1 0 5.548795 -0.862622 1.381516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0754979 0.1892790 0.1778856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1139.3795544579 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.30D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.72D-07 NBFU= 556 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002595 0.000412 0.001369 Ang= 0.34 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.992215 0.123498 -0.013938 0.007986 Ang= 14.31 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) = -767.574499208 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0039 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 -0.007551768 -0.004745557 0.006780331 2 6 0.000120673 0.003097157 -0.003847799 3 6 0.002772285 -0.001076970 -0.000015349 4 6 -0.004166995 0.002384971 -0.003859152 5 6 -0.002612655 -0.004034304 0.004369273 6 6 0.007162379 0.006078026 -0.009866070 7 1 0.000803289 -0.000988853 0.002286255 8 6 -0.002864392 0.002387941 -0.001933248 9 6 -0.000369146 -0.006182331 -0.004418502 10 6 0.009406035 0.000112555 0.002857337 11 6 0.008144196 0.011148793 -0.000394356 12 6 -0.003361731 0.002685565 0.003384672 13 6 0.004569617 -0.001337377 -0.001595794 14 6 -0.005639341 -0.001545770 0.000933589 15 6 0.008128502 0.001693407 -0.002127103 16 6 0.002247723 -0.002747326 0.000255679 17 6 0.001514697 0.006085612 0.000214517 18 1 -0.000782725 -0.002549695 -0.000195129 19 1 0.000178009 -0.000259324 -0.000481559 20 1 -0.001588410 0.000947171 0.000829435 21 1 0.000430473 -0.002228946 -0.000501065 22 1 -0.003650449 -0.001537794 0.000274785 23 8 -0.013584482 -0.008343098 -0.001248402 24 1 -0.004094581 -0.000697833 -0.000716778 25 1 0.000422216 0.004205416 0.002109133 26 8 0.001627035 -0.000363742 0.001903342 27 1 0.002652263 -0.000524459 0.001438652 28 1 0.000743569 0.000055771 0.001107098 29 1 -0.002336642 -0.001766374 0.002358672 30 1 0.001680355 0.000047370 0.000097535 ------------------------------------------------------------------- Cartesian Forces: Max 0.013584482 RMS 0.003906041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015824882 RMS 0.002088927 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 10 DE= 2.65D-04 DEPred=-1.08D-03 R=-2.45D-01 Trust test=-2.45D-01 RLast= 2.57D-01 DXMaxT set to 5.30D-02 ITU= -1 -1 0 -1 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55426. Iteration 1 RMS(Cart)= 0.03994518 RMS(Int)= 0.00042090 Iteration 2 RMS(Cart)= 0.00096562 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64020 -0.00080 -0.00519 0.00000 -0.00519 2.63501 R2 2.59569 0.00928 0.02052 0.00000 0.02052 2.61621 R3 2.05244 -0.00165 -0.00468 0.00000 -0.00468 2.04777 R4 2.62080 0.00251 0.00680 0.00000 0.00680 2.62760 R5 2.03740 0.00374 0.00997 0.00000 0.00997 2.04737 R6 2.62957 -0.00042 -0.00356 0.00000 -0.00356 2.62601 R7 2.04441 0.00117 0.00293 0.00000 0.00293 2.04734 R8 2.64540 -0.00255 -0.00650 0.00000 -0.00651 2.63889 R9 2.03815 0.00292 0.00782 0.00000 0.00782 2.04597 R10 2.65062 -0.00190 -0.00687 0.00000 -0.00688 2.64374 R11 2.80729 0.00162 0.00478 0.00000 0.00478 2.81208 R12 2.05366 -0.00262 -0.00705 0.00000 -0.00705 2.04661 R13 2.84662 0.00147 0.00992 0.00000 0.00992 2.85654 R14 2.30006 -0.00229 -0.00641 0.00000 -0.00641 2.29365 R15 2.51791 0.00053 0.00203 0.00000 0.00203 2.51994 R16 2.04070 0.00472 0.01342 0.00000 0.01342 2.05412 R17 2.82233 -0.00146 -0.00861 0.00000 -0.00861 2.81372 R18 2.05795 -0.00410 -0.01134 0.00000 -0.01134 2.04660 R19 2.82625 0.00189 0.00074 0.00000 0.00074 2.82699 R20 2.28674 0.01582 0.02097 0.00000 0.02097 2.30771 R21 2.63419 0.00433 0.00926 0.00000 0.00926 2.64345 R22 2.63640 0.00403 0.00733 0.00000 0.00733 2.64373 R23 2.62163 0.00097 -0.00275 0.00000 -0.00275 2.61888 R24 2.03414 0.00396 0.01042 0.00000 0.01042 2.04456 R25 2.61763 0.00607 0.01304 0.00000 0.01304 2.63067 R26 2.04136 0.00225 0.00574 0.00000 0.00574 2.04710 R27 2.63068 -0.00007 -0.00198 0.00000 -0.00198 2.62870 R28 2.05391 -0.00200 -0.00564 0.00000 -0.00564 2.04827 R29 2.61708 0.00449 0.00829 0.00000 0.00829 2.62537 R30 2.04673 0.00005 0.00012 0.00000 0.00012 2.04685 R31 2.05159 -0.00259 -0.00640 0.00000 -0.00640 2.04519 A1 2.09631 -0.00082 -0.00122 0.00000 -0.00121 2.09510 A2 2.08889 0.00072 0.00196 0.00000 0.00196 2.09085 A3 2.09798 0.00010 -0.00074 0.00000 -0.00075 2.09724 A4 2.09289 -0.00001 0.00213 0.00000 0.00216 2.09505 A5 2.09304 0.00023 -0.00001 0.00000 0.00000 2.09304 A6 2.09722 -0.00022 -0.00212 0.00000 -0.00211 2.09510 A7 2.09728 -0.00030 -0.00325 0.00000 -0.00323 2.09405 A8 2.09136 0.00066 0.00390 0.00000 0.00390 2.09527 A9 2.09440 -0.00035 -0.00057 0.00000 -0.00057 2.09383 A10 2.09635 0.00128 0.00243 0.00000 0.00245 2.09881 A11 2.10038 -0.00156 -0.00395 0.00000 -0.00393 2.09645 A12 2.08645 0.00028 0.00135 0.00000 0.00136 2.08781 A13 2.07674 0.00171 0.00724 0.00000 0.00724 2.08398 A14 2.12980 -0.00040 -0.00456 0.00000 -0.00456 2.12524 A15 2.07664 -0.00132 -0.00269 0.00000 -0.00269 2.07395 A16 2.10675 -0.00186 -0.00739 0.00000 -0.00739 2.09937 A17 2.11411 0.00102 0.00403 0.00000 0.00403 2.11814 A18 2.06232 0.00084 0.00334 0.00000 0.00335 2.06567 A19 2.07851 0.00122 -0.00136 0.00000 -0.00133 2.07717 A20 2.13413 0.00067 0.00604 0.00000 0.00606 2.14019 A21 2.06296 -0.00182 -0.00309 0.00000 -0.00306 2.05990 A22 2.21095 0.00136 0.00653 0.00000 0.00654 2.21749 A23 1.98948 -0.00076 -0.00421 0.00000 -0.00420 1.98527 A24 2.07877 -0.00058 -0.00155 0.00000 -0.00154 2.07723 A25 2.15374 -0.00396 -0.01885 0.00000 -0.01885 2.13490 A26 2.07052 0.00099 0.00707 0.00000 0.00707 2.07759 A27 2.05886 0.00297 0.01169 0.00000 0.01170 2.07055 A28 2.08600 -0.00109 -0.00502 0.00000 -0.00500 2.08100 A29 2.08936 0.00154 0.00698 0.00000 0.00700 2.09636 A30 2.10767 -0.00042 -0.00188 0.00000 -0.00186 2.10581 A31 2.05453 0.00010 0.00375 0.00000 0.00377 2.05830 A32 2.14555 0.00153 0.00065 0.00000 0.00067 2.14622 A33 2.08300 -0.00163 -0.00472 0.00000 -0.00470 2.07830 A34 2.09723 0.00132 0.00469 0.00000 0.00469 2.10193 A35 2.07316 -0.00099 -0.00285 0.00000 -0.00285 2.07032 A36 2.11276 -0.00033 -0.00183 0.00000 -0.00182 2.11094 A37 2.09669 -0.00012 -0.00065 0.00000 -0.00064 2.09604 A38 2.08673 0.00064 0.00233 0.00000 0.00233 2.08906 A39 2.09976 -0.00051 -0.00168 0.00000 -0.00169 2.09808 A40 2.09680 -0.00063 -0.00230 0.00000 -0.00228 2.09453 A41 2.09484 0.00034 0.00118 0.00000 0.00119 2.09603 A42 2.09145 0.00030 0.00116 0.00000 0.00117 2.09262 A43 2.08999 0.00101 0.00354 0.00000 0.00355 2.09354 A44 2.10108 -0.00094 -0.00450 0.00000 -0.00450 2.09658 A45 2.09207 -0.00007 0.00099 0.00000 0.00099 2.09306 A46 2.10251 0.00005 -0.00055 0.00000 -0.00055 2.10197 A47 2.11000 -0.00068 -0.00450 0.00000 -0.00450 2.10550 A48 2.07022 0.00063 0.00520 0.00000 0.00520 2.07542 D1 0.00866 -0.00024 -0.00953 0.00000 -0.00951 -0.00085 D2 3.13983 0.00005 0.00248 0.00000 0.00248 -3.14087 D3 -3.13436 -0.00022 -0.01014 0.00000 -0.01013 3.13870 D4 -0.00319 0.00007 0.00187 0.00000 0.00187 -0.00132 D5 -0.00704 0.00015 0.00506 0.00000 0.00507 -0.00197 D6 3.13693 0.00003 -0.00153 0.00000 -0.00154 3.13539 D7 3.13598 0.00013 0.00568 0.00000 0.00569 -3.14151 D8 -0.00323 0.00001 -0.00092 0.00000 -0.00092 -0.00415 D9 -0.00848 0.00027 0.01423 0.00000 0.01423 0.00575 D10 -3.13184 -0.00003 0.00558 0.00000 0.00558 -3.12626 D11 -3.13962 -0.00003 0.00221 0.00000 0.00221 -3.13741 D12 0.02020 -0.00033 -0.00644 0.00000 -0.00644 0.01376 D13 0.00669 -0.00022 -0.01452 0.00000 -0.01454 -0.00785 D14 -3.13092 -0.00005 -0.00180 0.00000 -0.00181 -3.13273 D15 3.13002 0.00009 -0.00585 0.00000 -0.00585 3.12418 D16 -0.00759 0.00027 0.00687 0.00000 0.00688 -0.00071 D17 -0.00496 0.00013 0.01000 0.00000 0.00998 0.00501 D18 3.13305 0.00003 0.00854 0.00000 0.00852 3.14157 D19 3.13268 -0.00005 -0.00269 0.00000 -0.00270 3.12998 D20 -0.01249 -0.00015 -0.00416 0.00000 -0.00416 -0.01665 D21 0.00518 -0.00010 -0.00527 0.00000 -0.00528 -0.00010 D22 -3.13872 0.00002 0.00113 0.00000 0.00113 -3.13759 D23 -3.13295 -0.00001 -0.00384 0.00000 -0.00386 -3.13681 D24 0.00634 0.00012 0.00256 0.00000 0.00255 0.00889 D25 -0.18804 0.00054 -0.02758 0.00000 -0.02760 -0.21564 D26 3.08805 0.00008 -0.04301 0.00000 -0.04299 3.04505 D27 2.94998 0.00044 -0.02901 0.00000 -0.02903 2.92094 D28 -0.05712 -0.00002 -0.04444 0.00000 -0.04443 -0.10155 D29 1.69741 -0.00062 -0.00004 0.00000 -0.00005 1.69736 D30 -1.54168 -0.00052 0.01015 0.00000 0.01013 -1.53154 D31 -1.57318 -0.00000 0.01532 0.00000 0.01534 -1.55785 D32 1.47092 0.00010 0.02550 0.00000 0.02552 1.49644 D33 -0.10769 -0.00035 -0.01347 0.00000 -0.01347 -0.12117 D34 3.04625 -0.00020 -0.00749 0.00000 -0.00749 3.03876 D35 3.13586 -0.00045 -0.02403 0.00000 -0.02404 3.11182 D36 0.00662 -0.00030 -0.01806 0.00000 -0.01805 -0.01143 D37 2.98639 0.00060 -0.03026 0.00000 -0.03028 2.95611 D38 -0.13631 -0.00116 -0.04333 0.00000 -0.04332 -0.17963 D39 -0.16747 0.00044 -0.03626 0.00000 -0.03627 -0.20374 D40 2.99301 -0.00132 -0.04933 0.00000 -0.04931 2.94370 D41 2.92049 -0.00083 0.00153 0.00000 0.00150 2.92199 D42 -0.23691 -0.00102 -0.01206 0.00000 -0.01206 -0.24897 D43 -0.24019 0.00096 0.01471 0.00000 0.01471 -0.22549 D44 2.88559 0.00077 0.00113 0.00000 0.00115 2.88674 D45 3.13085 -0.00004 -0.00620 0.00000 -0.00621 3.12463 D46 -0.00324 -0.00016 -0.01143 0.00000 -0.01143 -0.01468 D47 0.00448 0.00011 0.00676 0.00000 0.00675 0.01123 D48 -3.12961 -0.00001 0.00153 0.00000 0.00153 -3.12808 D49 -3.11881 0.00002 0.00381 0.00000 0.00380 -3.11501 D50 -0.01020 0.00019 0.00996 0.00000 0.00997 -0.00023 D51 0.00673 -0.00015 -0.00980 0.00000 -0.00983 -0.00310 D52 3.11533 0.00001 -0.00365 0.00000 -0.00366 3.11167 D53 -0.00468 -0.00014 -0.00661 0.00000 -0.00660 -0.01128 D54 3.13848 -0.00011 -0.00548 0.00000 -0.00547 3.13302 D55 3.12924 -0.00003 -0.00126 0.00000 -0.00126 3.12797 D56 -0.01079 0.00001 -0.00013 0.00000 -0.00013 -0.01091 D57 -0.00629 0.00020 0.00937 0.00000 0.00938 0.00309 D58 -3.13318 -0.00008 -0.00174 0.00000 -0.00173 -3.13491 D59 3.13372 0.00016 0.00824 0.00000 0.00825 -3.14122 D60 0.00684 -0.00012 -0.00287 0.00000 -0.00287 0.00397 D61 0.01740 -0.00023 -0.01240 0.00000 -0.01240 0.00501 D62 -3.13489 0.00005 -0.00302 0.00000 -0.00302 -3.13791 D63 -3.13887 0.00005 -0.00131 0.00000 -0.00131 -3.14017 D64 -0.00798 0.00033 0.00807 0.00000 0.00808 0.00010 D65 -0.01763 0.00020 0.01268 0.00000 0.01267 -0.00496 D66 -3.12698 0.00006 0.00679 0.00000 0.00678 -3.12020 D67 3.13461 -0.00008 0.00334 0.00000 0.00334 3.13795 D68 0.02526 -0.00021 -0.00256 0.00000 -0.00255 0.02272 Item Value Threshold Converged? Maximum Force 0.015825 0.000450 NO RMS Force 0.002089 0.000300 NO Maximum Displacement 0.190426 0.001800 NO RMS Displacement 0.040004 0.001200 NO Predicted change in Energy=-4.777709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166132 -0.380005 0.319149 2 6 0 0.568682 -0.908345 1.545171 3 6 0 1.911339 -0.885170 1.905910 4 6 0 2.851609 -0.328974 1.047074 5 6 0 2.455074 0.199486 -0.183184 6 6 0 1.102656 0.169157 -0.539933 7 1 0 0.814510 0.580244 -1.499573 8 6 0 3.433160 0.802955 -1.128474 9 6 0 4.833021 1.102433 -0.642999 10 6 0 5.918251 0.344142 -0.802620 11 6 0 5.853945 -1.025808 -1.382356 12 6 0 7.124781 -1.722734 -1.752799 13 6 0 7.062611 -3.090639 -2.038747 14 6 0 8.204971 -3.783376 -2.407140 15 6 0 9.423133 -3.117217 -2.508288 16 6 0 9.495849 -1.755040 -2.235878 17 6 0 8.353214 -1.061465 -1.857119 18 1 0 8.424919 0.001847 -1.668639 19 1 0 10.442014 -1.234123 -2.317297 20 1 0 10.315389 -3.657761 -2.802440 21 1 0 8.144639 -4.844183 -2.618184 22 1 0 6.106436 -3.591944 -1.968015 23 8 0 4.773278 -1.567068 -1.557005 24 1 0 6.879615 0.728749 -0.485161 25 1 0 4.937969 2.084106 -0.188186 26 8 0 3.122839 1.177691 -2.240433 27 1 0 3.898709 -0.317144 1.322099 28 1 0 2.226239 -1.308427 2.852199 29 1 0 -0.165739 -1.338241 2.215703 30 1 0 -0.880895 -0.402533 0.040788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 2.412208 1.390466 0.000000 4 C 2.782853 2.407390 1.389626 0.000000 5 C 2.414002 2.788006 2.415873 1.396441 0.000000 6 C 1.384441 2.407031 2.783473 2.413621 1.399009 7 H 2.156437 3.398057 3.866237 3.385538 2.137594 8 C 3.764104 4.275764 3.791200 2.520412 1.488086 9 C 4.990311 5.197682 4.357032 2.971744 2.584835 10 C 5.905051 5.974841 4.990259 3.644001 3.521110 11 C 5.971884 6.043030 5.135817 3.924504 3.806794 12 C 7.383677 7.383919 6.423990 5.295456 5.288173 13 C 7.776158 7.731623 6.852738 5.906067 5.957972 14 C 9.145410 9.066393 8.161606 7.247274 7.339652 15 C 10.058767 9.985537 8.994122 7.974950 8.059806 16 C 9.770492 9.731780 8.685383 7.547010 7.589877 17 C 8.498755 8.496938 7.462521 6.264067 6.259401 18 H 8.503215 8.536831 7.482708 6.208568 6.155053 19 H 10.643031 10.606954 9.525212 8.351798 8.390523 20 H 11.112850 11.020858 10.024165 9.033692 9.139114 21 H 9.602780 9.498393 8.659979 7.863676 7.983668 22 H 7.129858 7.085965 6.319237 5.507416 5.558147 23 O 5.114183 5.266502 4.543948 3.465100 3.222136 24 H 6.851795 6.828630 5.745060 4.437494 4.466303 25 H 5.394411 5.572249 4.728882 3.420778 3.117144 26 O 4.209512 5.020563 4.786991 3.626473 2.373829 27 H 3.865488 3.389448 2.147820 1.082680 2.148689 28 H 3.394459 2.148460 1.083407 2.146833 3.397016 29 H 2.150644 1.083419 2.148371 3.389499 3.871424 30 H 1.083632 2.149486 3.392372 3.866473 3.397247 6 7 8 9 10 6 C 0.000000 7 H 1.083019 0.000000 8 C 2.485826 2.654175 0.000000 9 C 3.846719 4.141839 1.511616 0.000000 10 C 4.825928 5.156516 2.548012 1.333494 0.000000 11 C 4.971153 5.290468 3.044508 2.473529 1.488957 12 C 6.427774 6.722154 4.516298 3.803339 2.574982 13 C 6.956564 7.266695 5.400147 4.949852 3.825610 14 C 8.339776 8.630399 6.740891 6.193010 4.983973 15 C 9.159968 9.423223 7.290502 6.507986 5.212918 16 C 8.776358 9.020053 6.672772 5.695997 4.388622 17 C 7.471278 7.723672 5.311677 4.306774 3.002790 18 H 7.410634 7.634229 5.084408 3.894221 2.674049 19 H 9.609986 9.831045 7.395068 6.302664 5.024898 20 H 10.229306 10.484506 8.370498 7.574892 6.272905 21 H 8.890569 9.187301 7.503828 7.087341 5.930581 22 H 6.420523 6.755078 5.212137 5.041272 4.109298 23 O 4.185974 4.504009 2.756187 2.822270 2.352187 24 H 5.804257 6.151145 3.506766 2.086408 1.083016 25 H 4.301208 4.580858 2.188593 1.086992 2.089487 26 O 2.826655 2.496838 1.213745 2.341406 3.252143 27 H 3.394343 4.275444 2.734350 2.598027 3.005042 28 H 3.866814 4.949543 4.664799 4.982365 5.451572 29 H 3.387418 4.294734 5.359134 6.254331 6.996829 30 H 2.144421 2.492581 4.629412 5.948220 6.891825 11 12 13 14 15 11 C 0.000000 12 C 1.495981 0.000000 13 C 2.480978 1.398855 0.000000 14 C 3.765859 2.416862 1.385852 0.000000 15 C 4.287286 2.792449 2.406915 1.392090 0.000000 16 C 3.811004 2.419995 2.782684 2.410362 1.391051 17 C 2.544212 1.399002 2.411677 2.780881 2.407252 18 H 2.783512 2.161394 3.399461 3.862859 3.380830 19 H 4.686992 3.400211 3.865825 3.392804 2.149567 20 H 5.371062 3.876346 3.389015 2.150792 1.083898 21 H 4.621097 3.395945 2.140432 1.083278 2.151519 22 H 2.644201 2.139459 1.081934 2.152517 3.393779 23 O 1.221190 2.364769 2.791844 4.172682 4.992900 24 H 2.221583 2.770701 4.127329 5.080340 5.035275 25 H 3.454941 4.660707 5.892085 7.072794 7.249368 26 O 3.612567 4.966466 5.812153 7.104087 7.629658 27 H 3.411631 4.673138 5.384964 6.668275 7.282275 28 H 5.583151 6.735975 7.105499 8.338541 9.154333 29 H 7.019988 8.309544 8.568564 9.870064 10.836388 30 H 6.911721 8.309677 8.640004 9.998771 10.956290 16 17 18 19 20 16 C 0.000000 17 C 1.389288 0.000000 18 H 2.134316 1.082267 0.000000 19 H 1.083149 2.145847 2.452969 0.000000 20 H 2.147786 3.388881 4.272250 2.474958 0.000000 21 H 3.393336 3.864153 4.946130 4.289638 2.480666 22 H 3.864464 3.385798 4.287228 4.947580 4.291373 23 O 4.774817 3.627898 3.975982 5.729176 6.052859 24 H 4.009851 2.694185 2.077732 4.460973 6.034551 25 H 6.301298 4.933949 4.322772 6.770397 8.289753 26 O 7.015425 5.702418 5.460916 7.706691 8.685058 27 H 6.786363 5.523047 5.434412 7.543268 8.327384 28 H 8.884549 7.731654 7.783214 9.707119 10.145376 29 H 10.645966 9.446536 9.522780 11.536176 11.849725 30 H 10.709310 9.450133 9.470155 11.595706 12.001552 21 22 23 24 25 21 H 0.000000 22 H 2.478930 0.000000 23 O 4.819923 2.458935 0.000000 24 H 6.099807 4.633039 3.294887 0.000000 25 H 8.011792 6.062231 3.902802 2.386456 0.000000 26 O 7.850104 5.632537 3.274862 4.170838 2.885828 27 H 7.351723 5.140352 3.258285 3.639489 3.021096 28 H 8.800802 6.595819 5.098566 6.077990 5.301575 29 H 10.233302 7.869107 6.219291 7.823306 6.598407 30 H 10.404742 7.939171 5.989888 7.860149 6.332060 26 27 28 29 30 26 O 0.000000 27 H 3.940576 0.000000 28 H 5.737558 2.474066 0.000000 29 H 6.082910 4.284963 2.475394 0.000000 30 H 4.871444 4.949108 4.287069 2.473308 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.727433 -0.734385 0.694331 2 6 0 4.621303 -1.599991 -0.393687 3 6 0 3.542293 -1.494548 -1.264328 4 6 0 2.572760 -0.521517 -1.053908 5 6 0 2.672114 0.346702 0.035299 6 6 0 3.759154 0.231679 0.908420 7 1 0 3.817325 0.911272 1.749668 8 6 0 1.653507 1.400575 0.292574 9 6 0 0.644267 1.723502 -0.785450 10 6 0 -0.601912 1.259354 -0.884501 11 6 0 -1.131902 0.202118 0.020130 12 6 0 -2.597155 -0.099413 0.011764 13 6 0 -3.030787 -1.261103 0.659247 14 6 0 -4.378786 -1.580122 0.700614 15 6 0 -5.314210 -0.736745 0.107646 16 6 0 -4.896202 0.426294 -0.530815 17 6 0 -3.544268 0.742274 -0.581320 18 1 0 -3.239424 1.661307 -1.064795 19 1 0 -5.622701 1.085608 -0.989852 20 1 0 -6.369063 -0.983105 0.145394 21 1 0 -4.700622 -2.486840 1.198384 22 1 0 -2.293198 -1.900141 1.126339 23 8 0 -0.375638 -0.404444 0.762727 24 1 0 -1.248727 1.651158 -1.659770 25 1 0 0.984281 2.476223 -1.492099 26 8 0 1.670462 2.098555 1.285405 27 1 0 1.727374 -0.442726 -1.725706 28 1 0 3.452150 -2.176177 -2.101602 29 1 0 5.379794 -2.355736 -0.559032 30 1 0 5.568560 -0.821772 1.371920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0840487 0.1899305 0.1780835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1139.7535718988 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.31D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.77D-07 NBFU= 556 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000850 0.000161 0.000610 Ang= 0.12 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001753 -0.000252 -0.000759 Ang= -0.22 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) = -767.575234330 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0041 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 -0.001231057 -0.000673329 0.001272864 2 6 -0.000084819 0.000175978 -0.000617801 3 6 0.000569906 -0.000243085 0.000528891 4 6 -0.000212706 0.000304088 -0.000373761 5 6 -0.000998716 -0.000320490 0.000977083 6 6 0.001456361 0.000723816 -0.001975936 7 1 -0.000237738 -0.000187927 0.000280988 8 6 0.001212898 -0.000842735 0.002025501 9 6 -0.000722735 -0.000740957 -0.000890440 10 6 0.000784527 -0.000679222 0.001004898 11 6 -0.000717009 0.001196646 -0.002908427 12 6 -0.000843416 0.000728946 0.000556834 13 6 0.000557512 -0.000487841 0.000033057 14 6 -0.001072608 -0.000779869 -0.000032517 15 6 0.001587636 0.000496804 -0.000077214 16 6 0.000059829 -0.000897796 -0.000142566 17 6 -0.000035991 0.000559532 0.000260199 18 1 -0.000054948 -0.000318289 0.000180977 19 1 -0.000043470 0.000145915 -0.000319898 20 1 -0.000136997 -0.000047396 0.000199343 21 1 0.000402484 -0.000098616 -0.000217716 22 1 -0.000342779 0.000268607 0.000138032 23 8 0.000829761 -0.000197576 0.001142261 24 1 -0.000598556 0.000169256 0.000231227 25 1 0.000023832 0.000390749 -0.000442353 26 8 -0.000268842 0.001342167 -0.001284118 27 1 -0.000051492 -0.000351815 0.000424014 28 1 0.000029534 0.000356770 0.000157056 29 1 -0.000022980 -0.000231212 0.000143516 30 1 0.000162578 0.000238880 -0.000273996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908427 RMS 0.000745356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659698 RMS 0.000423171 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 12 10 13 ITU= 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00681 0.00861 0.00943 0.01693 Eigenvalues --- 0.01733 0.01906 0.01989 0.02104 0.02116 Eigenvalues --- 0.02138 0.02157 0.02159 0.02177 0.02180 Eigenvalues --- 0.02182 0.02191 0.02193 0.02196 0.02202 Eigenvalues --- 0.02210 0.02214 0.02221 0.02254 0.03424 Eigenvalues --- 0.03645 0.04120 0.13903 0.15796 0.15893 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16024 0.16065 0.16102 0.18924 Eigenvalues --- 0.21846 0.21922 0.21999 0.22036 0.22297 Eigenvalues --- 0.23111 0.23522 0.24241 0.24545 0.24945 Eigenvalues --- 0.25000 0.25615 0.26463 0.30214 0.31589 Eigenvalues --- 0.32688 0.33041 0.34869 0.35098 0.35227 Eigenvalues --- 0.35286 0.35416 0.35523 0.35665 0.35758 Eigenvalues --- 0.35822 0.35862 0.35983 0.36174 0.40685 Eigenvalues --- 0.41820 0.42455 0.42663 0.43295 0.45673 Eigenvalues --- 0.46225 0.46638 0.46742 0.46851 0.48464 Eigenvalues --- 0.54206 0.59454 0.86722 0.98116 RFO step: Lambda=-4.00962307D-04 EMin= 4.95537749D-04 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.12088761 RMS(Int)= 0.00235340 Iteration 2 RMS(Cart)= 0.00474195 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00002990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00003 0.00000 -0.00118 -0.00118 2.63384 R2 2.61621 0.00131 -0.00000 0.00351 0.00351 2.61973 R3 2.04777 -0.00009 0.00000 -0.00103 -0.00103 2.04674 R4 2.62760 0.00046 -0.00000 0.00153 0.00152 2.62912 R5 2.04737 0.00020 -0.00000 0.00258 0.00258 2.04994 R6 2.62601 -0.00002 0.00000 -0.00125 -0.00125 2.62476 R7 2.04734 0.00001 -0.00000 0.00061 0.00061 2.04795 R8 2.63889 0.00027 0.00000 0.00169 0.00169 2.64058 R9 2.04597 0.00005 -0.00000 0.00157 0.00157 2.04754 R10 2.64374 -0.00020 0.00000 -0.00214 -0.00214 2.64160 R11 2.81208 0.00084 -0.00000 0.00477 0.00477 2.81684 R12 2.04661 -0.00026 0.00000 -0.00200 -0.00200 2.04461 R13 2.85654 -0.00077 -0.00000 -0.00584 -0.00584 2.85070 R14 2.29365 0.00166 0.00000 0.00365 0.00365 2.29729 R15 2.51994 0.00027 -0.00000 -0.00029 -0.00029 2.51965 R16 2.05412 0.00017 -0.00000 0.00233 0.00232 2.05644 R17 2.81372 -0.00007 0.00000 -0.00015 -0.00015 2.81357 R18 2.04660 -0.00040 0.00000 -0.00206 -0.00206 2.04454 R19 2.82699 0.00012 -0.00000 -0.00080 -0.00080 2.82619 R20 2.30771 -0.00081 -0.00000 -0.00244 -0.00244 2.30527 R21 2.64345 0.00078 -0.00000 0.00410 0.00410 2.64755 R22 2.64373 0.00018 -0.00000 0.00089 0.00089 2.64462 R23 2.61888 0.00062 0.00000 0.00068 0.00068 2.61956 R24 2.04456 0.00019 -0.00000 0.00266 0.00266 2.04722 R25 2.63067 0.00100 -0.00000 0.00458 0.00458 2.63525 R26 2.04710 0.00012 -0.00000 0.00151 0.00151 2.04861 R27 2.62870 -0.00021 0.00000 -0.00084 -0.00084 2.62787 R28 2.04827 -0.00014 0.00000 -0.00115 -0.00115 2.04712 R29 2.62537 0.00079 -0.00000 0.00481 0.00481 2.63019 R30 2.04685 0.00006 -0.00000 0.00041 0.00041 2.04727 R31 2.04519 -0.00028 0.00000 -0.00125 -0.00125 2.04394 A1 2.09510 -0.00011 0.00000 0.00020 0.00020 2.09530 A2 2.09085 0.00044 -0.00000 0.00527 0.00527 2.09611 A3 2.09724 -0.00033 0.00000 -0.00546 -0.00546 2.09177 A4 2.09505 0.00016 -0.00000 0.00137 0.00137 2.09642 A5 2.09304 0.00005 0.00000 0.00167 0.00167 2.09471 A6 2.09510 -0.00021 0.00000 -0.00304 -0.00304 2.09206 A7 2.09405 -0.00015 0.00000 -0.00158 -0.00159 2.09246 A8 2.09527 0.00016 -0.00000 0.00119 0.00119 2.09645 A9 2.09383 -0.00001 0.00000 0.00045 0.00045 2.09428 A10 2.09881 0.00014 -0.00000 0.00036 0.00035 2.09916 A11 2.09645 -0.00062 0.00000 -0.00644 -0.00644 2.09001 A12 2.08781 0.00048 -0.00000 0.00616 0.00615 2.09396 A13 2.08398 0.00024 -0.00000 0.00180 0.00179 2.08577 A14 2.12524 0.00081 0.00000 0.00478 0.00477 2.13001 A15 2.07395 -0.00106 0.00000 -0.00660 -0.00660 2.06735 A16 2.09937 -0.00029 0.00000 -0.00210 -0.00210 2.09727 A17 2.11814 -0.00019 -0.00000 -0.00331 -0.00331 2.11483 A18 2.06567 0.00047 -0.00000 0.00542 0.00541 2.07108 A19 2.07717 0.00153 0.00000 0.00711 0.00711 2.08429 A20 2.14019 -0.00038 -0.00000 -0.00365 -0.00365 2.13655 A21 2.05990 -0.00119 0.00000 -0.00366 -0.00366 2.05623 A22 2.21749 0.00106 -0.00000 0.00564 0.00560 2.22310 A23 1.98527 -0.00062 0.00000 -0.00432 -0.00435 1.98092 A24 2.07723 -0.00045 0.00000 -0.00250 -0.00254 2.07469 A25 2.13490 0.00026 0.00000 0.00406 0.00406 2.13896 A26 2.07759 -0.00062 -0.00000 -0.00617 -0.00618 2.07141 A27 2.07055 0.00036 -0.00000 0.00224 0.00223 2.07278 A28 2.08100 0.00049 0.00000 0.00097 0.00077 2.08177 A29 2.09636 -0.00010 -0.00000 -0.00041 -0.00061 2.09575 A30 2.10581 -0.00038 0.00000 -0.00038 -0.00058 2.10523 A31 2.05830 -0.00007 -0.00000 0.00112 0.00111 2.05941 A32 2.14622 0.00052 -0.00000 0.00177 0.00177 2.14799 A33 2.07830 -0.00045 0.00000 -0.00276 -0.00276 2.07554 A34 2.10193 0.00040 -0.00000 0.00286 0.00286 2.10479 A35 2.07032 -0.00063 0.00000 -0.00687 -0.00687 2.06345 A36 2.11094 0.00023 0.00000 0.00400 0.00400 2.11495 A37 2.09604 -0.00019 0.00000 -0.00065 -0.00065 2.09540 A38 2.08906 0.00055 -0.00000 0.00589 0.00589 2.09495 A39 2.09808 -0.00035 0.00000 -0.00524 -0.00524 2.09283 A40 2.09453 -0.00029 0.00000 -0.00177 -0.00178 2.09275 A41 2.09603 0.00004 -0.00000 -0.00098 -0.00098 2.09505 A42 2.09262 0.00025 -0.00000 0.00276 0.00276 2.09538 A43 2.09354 0.00045 -0.00000 0.00228 0.00228 2.09582 A44 2.09658 -0.00016 0.00000 -0.00031 -0.00032 2.09626 A45 2.09306 -0.00028 -0.00000 -0.00196 -0.00197 2.09110 A46 2.10197 0.00008 0.00000 0.00001 0.00001 2.10198 A47 2.10550 -0.00013 0.00000 -0.00187 -0.00187 2.10363 A48 2.07542 0.00004 -0.00000 0.00191 0.00191 2.07733 D1 -0.00085 0.00004 0.00000 0.00091 0.00092 0.00007 D2 -3.14087 -0.00000 -0.00000 0.00077 0.00077 -3.14010 D3 3.13870 0.00007 0.00000 0.00318 0.00318 -3.14130 D4 -0.00132 0.00003 -0.00000 0.00304 0.00304 0.00172 D5 -0.00197 0.00001 -0.00000 0.00150 0.00150 -0.00047 D6 3.13539 0.00003 0.00000 0.00225 0.00224 3.13763 D7 -3.14151 -0.00002 -0.00000 -0.00078 -0.00077 3.14090 D8 -0.00415 -0.00000 0.00000 -0.00004 -0.00003 -0.00418 D9 0.00575 -0.00012 -0.00000 -0.00612 -0.00612 -0.00036 D10 -3.12626 -0.00019 -0.00000 -0.01413 -0.01413 -3.14039 D11 -3.13741 -0.00007 -0.00000 -0.00598 -0.00597 3.13980 D12 0.01376 -0.00015 0.00000 -0.01398 -0.01398 -0.00023 D13 -0.00785 0.00014 0.00000 0.00892 0.00892 0.00107 D14 -3.13273 0.00004 0.00000 0.00343 0.00343 -3.12930 D15 3.12418 0.00022 0.00000 0.01693 0.01692 3.14110 D16 -0.00071 0.00012 -0.00000 0.01143 0.01144 0.01073 D17 0.00501 -0.00009 -0.00000 -0.00647 -0.00648 -0.00147 D18 3.14157 -0.00016 -0.00000 -0.01235 -0.01238 3.12919 D19 3.12998 0.00000 0.00000 -0.00112 -0.00110 3.12888 D20 -0.01665 -0.00007 0.00000 -0.00700 -0.00701 -0.02365 D21 -0.00010 0.00002 0.00000 0.00126 0.00127 0.00117 D22 -3.13759 -0.00000 -0.00000 0.00056 0.00056 -3.13702 D23 -3.13681 0.00008 0.00000 0.00694 0.00692 -3.12988 D24 0.00889 0.00006 -0.00000 0.00623 0.00622 0.01511 D25 -0.21564 0.00021 0.00000 0.06668 0.06668 -0.14896 D26 3.04505 0.00067 0.00001 0.06887 0.06888 3.11393 D27 2.92094 0.00015 0.00000 0.06086 0.06087 2.98181 D28 -0.10155 0.00061 0.00001 0.06305 0.06306 -0.03849 D29 1.69736 0.00045 0.00000 0.06455 0.06455 1.76191 D30 -1.53154 0.00016 -0.00000 0.04815 0.04815 -1.48340 D31 -1.55785 0.00006 -0.00000 0.06242 0.06241 -1.49543 D32 1.49644 -0.00023 -0.00000 0.04601 0.04601 1.54245 D33 -0.12117 0.00024 0.00000 -0.00066 -0.00067 -0.12184 D34 3.03876 0.00005 0.00000 -0.00922 -0.00922 3.02954 D35 3.11182 0.00054 0.00000 0.01656 0.01656 3.12838 D36 -0.01143 0.00036 0.00000 0.00800 0.00801 -0.00342 D37 2.95611 0.00036 0.00000 -0.05018 -0.05018 2.90593 D38 -0.17963 -0.00072 0.00001 -0.08741 -0.08741 -0.26704 D39 -0.20374 0.00054 0.00000 -0.04173 -0.04172 -0.24546 D40 2.94370 -0.00054 0.00001 -0.07897 -0.07895 2.86475 D41 2.92199 -0.00060 -0.00000 -0.02218 -0.02218 2.89981 D42 -0.24897 -0.00052 0.00000 -0.01666 -0.01665 -0.26562 D43 -0.22549 0.00049 -0.00000 0.01526 0.01526 -0.21023 D44 2.88674 0.00057 -0.00000 0.02078 0.02078 2.90752 D45 3.12463 0.00004 0.00000 0.00435 0.00434 3.12897 D46 -0.01468 0.00005 0.00000 0.00339 0.00339 -0.01128 D47 0.01123 -0.00005 -0.00000 -0.00102 -0.00102 0.01021 D48 -3.12808 -0.00004 -0.00000 -0.00198 -0.00197 -3.13005 D49 -3.11501 0.00002 -0.00000 -0.00161 -0.00161 -3.11662 D50 -0.00023 0.00001 -0.00000 0.00078 0.00078 0.00055 D51 -0.00310 0.00010 0.00000 0.00403 0.00403 0.00092 D52 3.11167 0.00010 0.00000 0.00642 0.00641 3.11809 D53 -0.01128 0.00003 0.00000 0.00032 0.00032 -0.01096 D54 3.13302 0.00004 0.00000 0.00182 0.00182 3.13484 D55 3.12797 0.00002 0.00000 0.00128 0.00128 3.12925 D56 -0.01091 0.00003 0.00000 0.00278 0.00279 -0.00813 D57 0.00309 -0.00006 -0.00000 -0.00260 -0.00260 0.00049 D58 -3.13491 -0.00004 0.00000 -0.00354 -0.00354 -3.13844 D59 -3.14122 -0.00008 -0.00000 -0.00409 -0.00409 3.13788 D60 0.00397 -0.00005 0.00000 -0.00503 -0.00502 -0.00106 D61 0.00501 0.00011 0.00000 0.00558 0.00558 0.01059 D62 -3.13791 0.00015 0.00000 0.01163 0.01162 -3.12629 D63 -3.14017 0.00009 0.00000 0.00651 0.00651 -3.13366 D64 0.00010 0.00013 -0.00000 0.01255 0.01255 0.01265 D65 -0.00496 -0.00013 -0.00000 -0.00632 -0.00633 -0.01129 D66 -3.12020 -0.00012 -0.00000 -0.00861 -0.00862 -3.12882 D67 3.13795 -0.00017 -0.00000 -0.01235 -0.01235 3.12560 D68 0.02272 -0.00016 0.00000 -0.01464 -0.01465 0.00807 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.431727 0.001800 NO RMS Displacement 0.121912 0.001200 NO Predicted change in Energy=-2.110828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125518 -0.372985 0.267349 2 6 0 0.455364 -0.804938 1.550782 3 6 0 1.773752 -0.743070 1.990855 4 6 0 2.762162 -0.250183 1.148639 5 6 0 2.437825 0.185220 -0.138909 6 6 0 1.111043 0.119495 -0.574096 7 1 0 0.875877 0.456251 -1.575062 8 6 0 3.464008 0.735419 -1.069579 9 6 0 4.856344 1.010729 -0.558445 10 6 0 5.943134 0.256172 -0.723765 11 6 0 5.892465 -1.096703 -1.343378 12 6 0 7.166147 -1.753020 -1.771946 13 6 0 7.132286 -3.120976 -2.072635 14 6 0 8.278185 -3.780311 -2.489506 15 6 0 9.476429 -3.080101 -2.625824 16 6 0 9.520409 -1.719395 -2.342389 17 6 0 8.373534 -1.059203 -1.911078 18 1 0 8.424225 0.001752 -1.706938 19 1 0 10.446168 -1.169277 -2.460808 20 1 0 10.371049 -3.595064 -2.954430 21 1 0 8.243009 -4.840356 -2.713760 22 1 0 6.189325 -3.644639 -1.971476 23 8 0 4.824310 -1.672734 -1.467409 24 1 0 6.897217 0.638793 -0.386291 25 1 0 4.960518 1.985932 -0.086901 26 8 0 3.194601 1.089972 -2.200765 27 1 0 3.789986 -0.213674 1.489587 28 1 0 2.030445 -1.079967 2.988393 29 1 0 -0.316023 -1.191502 2.208266 30 1 0 -0.900962 -0.421024 -0.074858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393765 0.000000 3 C 2.413320 1.391273 0.000000 4 C 2.782740 2.406407 1.388964 0.000000 5 C 2.413172 2.786687 2.416322 1.397336 0.000000 6 C 1.386299 2.408236 2.786069 2.414679 1.397877 7 H 2.155261 3.396812 3.867857 3.387576 2.139083 8 C 3.763170 4.276791 3.795940 2.526755 1.490610 9 C 4.997731 5.207122 4.367736 2.981549 2.589732 10 C 5.934880 6.034496 5.074583 3.725704 3.554473 11 C 6.031243 6.166309 5.310929 4.089687 3.876675 12 C 7.458799 7.548112 6.652563 5.493944 5.364756 13 C 7.881737 7.941944 7.133042 6.141339 6.058729 14 C 9.256139 9.293724 8.462040 7.491623 7.440467 15 C 10.155711 10.198040 9.279368 8.205875 8.147945 16 C 9.843146 9.907980 8.929777 7.747242 7.658060 17 C 8.558400 8.645609 7.673471 6.442351 6.318371 18 H 8.538546 8.646748 7.645733 6.346397 6.191071 19 H 10.704800 10.772269 9.757549 8.539133 8.447451 20 H 11.213053 11.242889 10.320040 9.269227 9.227879 21 H 9.733349 9.752863 8.987349 8.125731 8.098545 22 H 7.244710 7.304007 6.604276 5.744815 5.665675 23 O 5.174686 5.380543 4.704229 3.622129 3.303364 24 H 6.877997 6.879977 5.814660 4.499441 4.489220 25 H 5.391401 5.546835 4.681881 3.370391 3.099879 26 O 4.201321 5.016793 4.790463 3.633390 2.375402 27 H 3.866208 3.387188 2.143999 1.083513 2.153939 28 H 3.395975 2.150173 1.083730 2.146776 3.398039 29 H 2.152228 1.084783 2.148375 3.388822 3.871469 30 H 1.083086 2.151678 3.394846 3.865826 3.393985 6 7 8 9 10 6 C 0.000000 7 H 1.081961 0.000000 8 C 2.482199 2.651768 0.000000 9 C 3.849912 4.145489 1.508527 0.000000 10 C 4.836340 5.142162 2.548594 1.333341 0.000000 11 C 4.993289 5.256568 3.054348 2.476073 1.488878 12 C 6.450228 6.669868 4.515693 3.800800 2.575130 13 C 7.000118 7.224042 5.416103 4.954157 3.826051 14 C 8.381242 8.577811 6.751616 6.196133 4.986332 15 C 9.188400 9.358386 7.288985 6.508005 5.218498 16 C 8.787822 8.947076 6.657789 5.691180 4.395419 17 C 7.478010 7.656656 5.294548 4.299403 3.007785 18 H 7.401340 7.563169 5.054527 3.881603 2.680890 19 H 9.610680 9.747685 7.369799 6.294247 5.032548 20 H 10.257274 10.415090 8.367375 7.574038 6.278082 21 H 8.946688 9.144688 7.525387 7.095779 5.934990 22 H 6.473819 6.723628 5.236954 5.044398 4.102892 23 O 4.218821 4.487125 2.794260 2.833410 2.350628 24 H 5.812465 6.140280 3.501877 2.081618 1.081925 25 H 4.305741 4.608562 2.183800 1.088222 2.088827 26 O 2.815864 2.483866 1.215676 2.337709 3.229734 27 H 3.398018 4.281694 2.748885 2.613564 3.123416 28 H 3.869798 4.951577 4.670960 4.993674 5.556484 29 H 3.390689 4.295263 5.361523 6.265612 7.061842 30 H 2.142326 2.485433 4.623829 5.952340 6.908062 11 12 13 14 15 11 C 0.000000 12 C 1.495556 0.000000 13 C 2.483275 1.401023 0.000000 14 C 3.769221 2.421039 1.386214 0.000000 15 C 4.292241 2.797794 2.408878 1.394512 0.000000 16 C 3.814151 2.422620 2.782145 2.410838 1.390608 17 C 2.545465 1.399473 2.411992 2.783541 2.410657 18 H 2.783628 2.160141 3.399158 3.864938 3.383682 19 H 4.689363 3.402032 3.865439 3.393887 2.149157 20 H 5.375408 3.881081 3.389972 2.151871 1.083289 21 H 4.627952 3.402689 2.144997 1.084077 2.151175 22 H 2.640949 2.138275 1.083343 2.156409 3.398812 23 O 1.219898 2.362920 2.791139 4.173226 4.996480 24 H 2.222046 2.777253 4.127334 5.085182 5.049556 25 H 3.456862 4.656601 5.894084 7.073117 7.245983 26 O 3.577028 4.903026 5.766616 7.045981 7.551923 27 H 3.636736 4.940207 5.684435 6.978396 7.582126 28 H 5.803423 7.034860 7.470509 8.736904 9.537433 29 H 7.153215 8.493542 8.804902 10.130716 11.082750 30 H 6.943799 8.350603 8.707119 10.068370 11.012191 16 17 18 19 20 16 C 0.000000 17 C 1.391835 0.000000 18 H 2.137233 1.081604 0.000000 19 H 1.083366 2.147121 2.455174 0.000000 20 H 2.148562 3.392527 4.275915 2.476641 0.000000 21 H 3.392648 3.867616 4.948994 4.288906 2.477343 22 H 3.865264 3.385100 4.284966 4.948492 4.295983 23 O 4.777145 3.629085 3.977520 5.731108 6.055815 24 H 4.033424 2.718029 2.116999 4.490857 6.048835 25 H 6.293590 4.924342 4.307987 6.758930 8.285173 26 O 6.923037 5.614643 5.364425 7.599806 8.603428 27 H 7.056131 5.769606 5.633858 7.798946 8.630960 28 H 9.215512 8.014988 8.006040 10.026273 10.545546 29 H 10.850923 9.617427 9.651146 11.731389 12.109668 30 H 10.743949 9.476036 9.476367 11.619380 12.059216 21 22 23 24 25 21 H 0.000000 22 H 2.489647 0.000000 23 O 4.824389 2.450666 0.000000 24 H 6.103224 4.621874 3.287692 0.000000 25 H 8.017066 6.063409 3.912824 2.378070 0.000000 26 O 7.805022 5.606914 3.290334 4.147920 2.896485 27 H 7.674876 5.432063 3.455793 3.728338 2.948513 28 H 9.233148 6.962336 5.292563 6.166693 5.238559 29 H 10.526040 8.112193 6.337602 7.881151 6.573109 30 H 10.493165 8.016297 6.023680 7.876027 6.336445 26 27 28 29 30 26 O 0.000000 27 H 3.958872 0.000000 28 H 5.743801 2.468373 0.000000 29 H 6.080227 4.281583 2.475268 0.000000 30 H 4.855535 4.949290 4.290788 2.479606 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.753220 -0.707446 0.775816 2 6 0 4.776843 -1.460646 -0.396666 3 6 0 3.766213 -1.313400 -1.341434 4 6 0 2.732209 -0.414210 -1.114466 5 6 0 2.703223 0.344471 0.058612 6 6 0 3.721947 0.190616 1.003381 7 1 0 3.683726 0.781768 1.908764 8 6 0 1.621287 1.331772 0.335323 9 6 0 0.629670 1.668226 -0.750563 10 6 0 -0.614339 1.206720 -0.881916 11 6 0 -1.167130 0.134014 -0.009861 12 6 0 -2.641005 -0.119706 -0.007552 13 6 0 -3.103378 -1.304936 0.579223 14 6 0 -4.459749 -1.587431 0.624416 15 6 0 -5.379609 -0.682915 0.094914 16 6 0 -4.934291 0.502806 -0.479150 17 6 0 -3.571834 0.781338 -0.536892 18 1 0 -3.245090 1.714069 -0.976346 19 1 0 -5.646880 1.214313 -0.878720 20 1 0 -6.439691 -0.902658 0.133026 21 1 0 -4.807038 -2.510218 1.075056 22 1 0 -2.373810 -1.989295 0.995174 23 8 0 -0.417932 -0.549351 0.668274 24 1 0 -1.243043 1.622111 -1.658281 25 1 0 0.976180 2.445331 -1.428990 26 8 0 1.573955 1.974951 1.365832 27 1 0 1.940245 -0.309664 -1.846493 28 1 0 3.783953 -1.899847 -2.252607 29 1 0 5.583338 -2.164232 -0.573542 30 1 0 5.540267 -0.822105 1.510993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1298798 0.1838139 0.1745111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1135.4543397445 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.40D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.73D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999692 -0.024171 0.004478 -0.003396 Ang= -2.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.575287463 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0041 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 0.000040824 -0.000042908 -0.000108467 2 6 -0.000567768 -0.000318845 0.000744048 3 6 -0.000362446 -0.000014932 0.000287104 4 6 0.000724323 0.000542467 -0.000538860 5 6 0.001012437 0.000122687 -0.000445471 6 6 -0.000299196 -0.000372522 0.000482489 7 1 0.000101754 0.000233743 -0.000268243 8 6 -0.000322548 -0.000543073 -0.000235899 9 6 -0.000227591 0.000598923 0.000092030 10 6 -0.000094308 0.000514640 -0.000476630 11 6 0.000296129 -0.000800186 0.002056708 12 6 0.001231975 -0.000348593 -0.000680689 13 6 -0.000701468 0.000099450 0.000135294 14 6 0.000247460 0.000001958 -0.000013191 15 6 -0.000887388 0.000359390 0.000249493 16 6 -0.000782334 0.000379428 0.000209233 17 6 0.000207968 -0.001031957 -0.000371607 18 1 0.000041235 0.000358544 -0.000056351 19 1 -0.000021603 -0.000015508 0.000208595 20 1 0.000188428 -0.000012389 -0.000130988 21 1 -0.000200353 0.000428637 0.000210234 22 1 0.000687200 0.000191777 -0.000181414 23 8 -0.001118187 0.000065783 -0.000746555 24 1 0.000656873 0.000052217 -0.000021458 25 1 0.000103234 -0.000512561 0.000075580 26 8 0.000065393 -0.000010015 0.000634565 27 1 -0.000070259 0.000027976 -0.000403564 28 1 -0.000036886 -0.000077009 -0.000321492 29 1 0.000382132 0.000313364 -0.000484553 30 1 -0.000295029 -0.000190484 0.000100059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056708 RMS 0.000483729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357504 RMS 0.000397561 Search for a local minimum. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 10 13 14 DE= -5.31D-05 DEPred=-2.11D-04 R= 2.52D-01 Trust test= 2.52D-01 RLast= 2.29D-01 DXMaxT set to 5.30D-02 ITU= 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00045 0.00568 0.00863 0.00899 0.01691 Eigenvalues --- 0.01743 0.01919 0.02010 0.02101 0.02112 Eigenvalues --- 0.02135 0.02158 0.02163 0.02177 0.02181 Eigenvalues --- 0.02182 0.02190 0.02192 0.02193 0.02204 Eigenvalues --- 0.02206 0.02220 0.02224 0.02234 0.03599 Eigenvalues --- 0.03920 0.04192 0.14325 0.15796 0.15976 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16026 0.16040 0.16100 0.19058 Eigenvalues --- 0.21911 0.21977 0.22010 0.22031 0.22761 Eigenvalues --- 0.23122 0.23575 0.24134 0.24576 0.24976 Eigenvalues --- 0.25695 0.25931 0.27546 0.30340 0.31556 Eigenvalues --- 0.32717 0.33530 0.34898 0.34984 0.35165 Eigenvalues --- 0.35279 0.35405 0.35452 0.35625 0.35753 Eigenvalues --- 0.35811 0.35868 0.35981 0.36166 0.41047 Eigenvalues --- 0.41899 0.42403 0.42745 0.43314 0.45703 Eigenvalues --- 0.46146 0.46589 0.46748 0.46916 0.48215 Eigenvalues --- 0.54941 0.59440 0.87938 0.98068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-2.60827426D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.01023 1.01023 Iteration 1 RMS(Cart)= 0.22927264 RMS(Int)= 0.00653938 Iteration 2 RMS(Cart)= 0.01729015 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00004408 RMS(Int)= 0.00002852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 0.00005 0.00119 -0.00069 0.00050 2.63433 R2 2.61973 0.00032 -0.00355 0.00229 -0.00126 2.61847 R3 2.04674 0.00026 0.00104 -0.00013 0.00091 2.04765 R4 2.62912 0.00008 -0.00154 0.00117 -0.00037 2.62875 R5 2.04994 -0.00068 -0.00260 0.00052 -0.00208 2.04786 R6 2.62476 0.00052 0.00126 -0.00047 0.00079 2.62556 R7 2.04795 -0.00028 -0.00062 -0.00011 -0.00073 2.04722 R8 2.64058 -0.00084 -0.00171 0.00109 -0.00062 2.63996 R9 2.04754 -0.00019 -0.00159 0.00008 -0.00151 2.04603 R10 2.64160 0.00040 0.00216 -0.00112 0.00104 2.64265 R11 2.81684 -0.00111 -0.00482 0.00193 -0.00289 2.81395 R12 2.04461 0.00030 0.00202 -0.00089 0.00113 2.04574 R13 2.85070 -0.00010 0.00590 -0.00534 0.00056 2.85126 R14 2.29729 -0.00061 -0.00369 0.00422 0.00053 2.29783 R15 2.51965 -0.00039 0.00029 0.00081 0.00111 2.52076 R16 2.05644 -0.00042 -0.00235 0.00049 -0.00186 2.05459 R17 2.81357 -0.00005 0.00015 -0.00490 -0.00475 2.80882 R18 2.04454 0.00059 0.00208 -0.00176 0.00032 2.04486 R19 2.82619 -0.00005 0.00081 0.00067 0.00148 2.82767 R20 2.30527 0.00102 0.00247 -0.00237 0.00010 2.30537 R21 2.64755 -0.00074 -0.00414 0.00313 -0.00101 2.64654 R22 2.64462 -0.00068 -0.00090 -0.00026 -0.00116 2.64346 R23 2.61956 -0.00061 -0.00069 0.00018 -0.00051 2.61905 R24 2.04722 -0.00071 -0.00269 0.00039 -0.00230 2.04492 R25 2.63525 -0.00039 -0.00462 0.00303 -0.00159 2.63366 R26 2.04861 -0.00046 -0.00152 0.00023 -0.00130 2.04731 R27 2.62787 -0.00034 0.00084 -0.00139 -0.00055 2.62732 R28 2.04712 0.00020 0.00116 -0.00033 0.00083 2.04795 R29 2.63019 -0.00136 -0.00486 0.00266 -0.00220 2.62799 R30 2.04727 -0.00005 -0.00042 0.00033 -0.00009 2.04718 R31 2.04394 0.00034 0.00126 -0.00069 0.00057 2.04451 A1 2.09530 -0.00012 -0.00020 0.00003 -0.00017 2.09513 A2 2.09611 -0.00019 -0.00532 0.00472 -0.00060 2.09551 A3 2.09177 0.00031 0.00552 -0.00475 0.00077 2.09255 A4 2.09642 -0.00013 -0.00138 0.00084 -0.00054 2.09588 A5 2.09471 -0.00007 -0.00169 0.00145 -0.00023 2.09447 A6 2.09206 0.00020 0.00307 -0.00230 0.00077 2.09284 A7 2.09246 0.00016 0.00161 -0.00084 0.00079 2.09324 A8 2.09645 -0.00008 -0.00120 0.00064 -0.00056 2.09590 A9 2.09428 -0.00008 -0.00045 0.00021 -0.00024 2.09404 A10 2.09916 -0.00003 -0.00036 -0.00006 -0.00041 2.09875 A11 2.09001 0.00037 0.00651 -0.00478 0.00173 2.09174 A12 2.09396 -0.00034 -0.00622 0.00492 -0.00129 2.09267 A13 2.08577 0.00005 -0.00181 0.00125 -0.00056 2.08521 A14 2.13001 -0.00116 -0.00482 0.00498 0.00015 2.13016 A15 2.06735 0.00111 0.00667 -0.00634 0.00033 2.06768 A16 2.09727 0.00007 0.00212 -0.00123 0.00089 2.09816 A17 2.11483 0.00016 0.00335 -0.00353 -0.00018 2.11464 A18 2.07108 -0.00023 -0.00547 0.00477 -0.00070 2.07038 A19 2.08429 -0.00093 -0.00719 0.01543 0.00821 2.09249 A20 2.13655 0.00047 0.00368 -0.00103 0.00261 2.13916 A21 2.05623 0.00047 0.00370 -0.01627 -0.01260 2.04363 A22 2.22310 -0.00116 -0.00566 0.01398 0.00835 2.23144 A23 1.98092 0.00076 0.00440 -0.01282 -0.00840 1.97253 A24 2.07469 0.00042 0.00257 -0.00346 -0.00087 2.07382 A25 2.13896 -0.00130 -0.00410 -0.00422 -0.00834 2.13062 A26 2.07141 0.00091 0.00625 -0.00754 -0.00131 2.07010 A27 2.07278 0.00039 -0.00225 0.01195 0.00968 2.08246 A28 2.08177 -0.00062 -0.00078 0.00515 0.00455 2.08632 A29 2.09575 0.00001 0.00062 -0.00211 -0.00131 2.09444 A30 2.10523 0.00063 0.00059 -0.00374 -0.00297 2.10226 A31 2.05941 0.00010 -0.00113 -0.00236 -0.00348 2.05593 A32 2.14799 -0.00056 -0.00179 0.00565 0.00386 2.15185 A33 2.07554 0.00046 0.00279 -0.00311 -0.00032 2.07522 A34 2.10479 -0.00038 -0.00289 0.00295 0.00006 2.10485 A35 2.06345 0.00039 0.00694 -0.00666 0.00028 2.06373 A36 2.11495 -0.00001 -0.00405 0.00370 -0.00034 2.11460 A37 2.09540 -0.00010 0.00065 -0.00078 -0.00013 2.09527 A38 2.09495 -0.00019 -0.00595 0.00526 -0.00069 2.09426 A39 2.09283 0.00029 0.00530 -0.00448 0.00081 2.09365 A40 2.09275 0.00018 0.00180 -0.00188 -0.00008 2.09266 A41 2.09505 -0.00001 0.00099 -0.00065 0.00034 2.09539 A42 2.09538 -0.00017 -0.00279 0.00253 -0.00026 2.09513 A43 2.09582 -0.00017 -0.00230 0.00236 0.00007 2.09589 A44 2.09626 0.00014 0.00032 0.00050 0.00083 2.09709 A45 2.09110 0.00002 0.00199 -0.00288 -0.00089 2.09021 A46 2.10198 -0.00000 -0.00001 0.00040 0.00039 2.10237 A47 2.10363 0.00006 0.00189 0.00096 0.00285 2.10647 A48 2.07733 -0.00005 -0.00193 -0.00132 -0.00325 2.07408 D1 0.00007 -0.00005 -0.00093 0.00119 0.00027 0.00033 D2 -3.14010 -0.00001 -0.00078 -0.00052 -0.00130 -3.14140 D3 -3.14130 -0.00006 -0.00322 0.00441 0.00119 -3.14012 D4 0.00172 -0.00001 -0.00307 0.00270 -0.00038 0.00134 D5 -0.00047 0.00004 -0.00152 0.00415 0.00264 0.00217 D6 3.13763 0.00004 -0.00226 0.00557 0.00331 3.14094 D7 3.14090 0.00004 0.00078 0.00094 0.00172 -3.14057 D8 -0.00418 0.00005 0.00003 0.00236 0.00239 -0.00179 D9 -0.00036 0.00004 0.00618 -0.00959 -0.00342 -0.00378 D10 -3.14039 0.00013 0.01427 -0.01509 -0.00082 -3.14121 D11 3.13980 -0.00001 0.00603 -0.00788 -0.00185 3.13795 D12 -0.00023 0.00008 0.01413 -0.01338 0.00075 0.00052 D13 0.00107 -0.00001 -0.00901 0.01266 0.00366 0.00473 D14 -3.12930 0.00009 -0.00347 0.00355 0.00007 -3.12923 D15 3.14110 -0.00010 -0.01710 0.01816 0.00107 -3.14102 D16 0.01073 -0.00001 -0.01156 0.00904 -0.00252 0.00821 D17 -0.00147 -0.00000 0.00655 -0.00732 -0.00077 -0.00224 D18 3.12919 0.00007 0.01251 -0.02035 -0.00781 3.12138 D19 3.12888 -0.00009 0.00112 0.00175 0.00284 3.13172 D20 -0.02365 -0.00002 0.00708 -0.01128 -0.00420 -0.02785 D21 0.00117 -0.00001 -0.00128 -0.00110 -0.00238 -0.00122 D22 -3.13702 -0.00002 -0.00057 -0.00247 -0.00304 -3.14007 D23 -3.12988 -0.00007 -0.00699 0.01138 0.00440 -3.12548 D24 0.01511 -0.00008 -0.00628 0.01002 0.00374 0.01886 D25 -0.14896 0.00004 -0.06737 0.11026 0.04286 -0.10609 D26 3.11393 -0.00010 -0.06958 0.12985 0.06031 -3.10895 D27 2.98181 0.00011 -0.06149 0.09741 0.03589 3.01770 D28 -0.03849 -0.00003 -0.06370 0.11701 0.05333 0.01484 D29 1.76191 -0.00058 -0.06521 -0.09584 -0.16109 1.60082 D30 -1.48340 -0.00029 -0.04864 -0.12274 -0.17141 -1.65481 D31 -1.49543 -0.00043 -0.06305 -0.11361 -0.17663 -1.67207 D32 1.54245 -0.00015 -0.04648 -0.14051 -0.18695 1.35550 D33 -0.12184 -0.00021 0.00068 0.01765 0.01832 -0.10352 D34 3.02954 -0.00000 0.00931 -0.00377 0.00554 3.03508 D35 3.12838 -0.00052 -0.01672 0.04623 0.02951 -3.12530 D36 -0.00342 -0.00031 -0.00809 0.02481 0.01673 0.01331 D37 2.90593 -0.00021 0.05070 0.10398 0.15467 3.06060 D38 -0.26704 0.00055 0.08831 0.07826 0.16656 -0.10048 D39 -0.24546 -0.00041 0.04215 0.12532 0.16747 -0.07799 D40 2.86475 0.00034 0.07976 0.09959 0.17936 3.04411 D41 2.89981 0.00037 0.02241 -0.02246 -0.00005 2.89976 D42 -0.26562 0.00037 0.01683 -0.01395 0.00287 -0.26276 D43 -0.21023 -0.00037 -0.01541 0.00338 -0.01203 -0.22225 D44 2.90752 -0.00038 -0.02100 0.01189 -0.00911 2.89842 D45 3.12897 0.00002 -0.00439 0.00624 0.00185 3.13083 D46 -0.01128 0.00002 -0.00343 0.00635 0.00292 -0.00836 D47 0.01021 0.00004 0.00103 -0.00203 -0.00100 0.00921 D48 -3.13005 0.00004 0.00199 -0.00192 0.00007 -3.12998 D49 -3.11662 -0.00005 0.00163 -0.00259 -0.00097 -3.11759 D50 0.00055 -0.00003 -0.00078 -0.00082 -0.00160 -0.00106 D51 0.00092 -0.00006 -0.00407 0.00600 0.00194 0.00286 D52 3.11809 -0.00004 -0.00648 0.00777 0.00131 3.11939 D53 -0.01096 -0.00002 -0.00032 0.00067 0.00034 -0.01062 D54 3.13484 -0.00003 -0.00184 0.00198 0.00013 3.13497 D55 3.12925 -0.00002 -0.00129 0.00054 -0.00076 3.12850 D56 -0.00813 -0.00003 -0.00281 0.00185 -0.00097 -0.00909 D57 0.00049 0.00002 0.00263 -0.00324 -0.00061 -0.00012 D58 -3.13844 0.00001 0.00357 -0.00313 0.00045 -3.13800 D59 3.13788 0.00003 0.00413 -0.00452 -0.00040 3.13748 D60 -0.00106 0.00002 0.00508 -0.00442 0.00065 -0.00040 D61 0.01059 -0.00004 -0.00564 0.00719 0.00155 0.01214 D62 -3.12629 -0.00008 -0.01174 0.01078 -0.00096 -3.12724 D63 -3.13366 -0.00003 -0.00658 0.00707 0.00049 -3.13317 D64 0.01265 -0.00007 -0.01268 0.01067 -0.00201 0.01064 D65 -0.01129 0.00006 0.00639 -0.00863 -0.00223 -0.01352 D66 -3.12882 0.00004 0.00871 -0.01041 -0.00169 -3.13051 D67 3.12560 0.00011 0.01248 -0.01221 0.00027 3.12587 D68 0.00807 0.00008 0.01480 -0.01399 0.00081 0.00888 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.677277 0.001800 NO RMS Displacement 0.235097 0.001200 NO Predicted change in Energy=-1.615224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244719 -0.527384 0.304667 2 6 0 0.683462 -1.054087 1.518507 3 6 0 2.021281 -0.944085 1.883518 4 6 0 2.921803 -0.312326 1.034794 5 6 0 2.487993 0.218513 -0.182434 6 6 0 1.140927 0.106535 -0.540872 7 1 0 0.820024 0.521503 -1.487843 8 6 0 3.413080 0.925639 -1.110630 9 6 0 4.833771 1.206383 -0.687109 10 6 0 5.912739 0.448148 -0.887781 11 6 0 5.823101 -0.909879 -1.485283 12 6 0 7.077640 -1.669791 -1.781422 13 6 0 6.962426 -3.037473 -2.059877 14 6 0 8.085352 -3.794491 -2.354486 15 6 0 9.342603 -3.194077 -2.388278 16 6 0 9.468657 -1.834525 -2.126144 17 6 0 8.344244 -1.077086 -1.816392 18 1 0 8.464173 -0.018808 -1.626153 19 1 0 10.442220 -1.360925 -2.164363 20 1 0 10.220333 -3.785238 -2.621913 21 1 0 7.985602 -4.853062 -2.562362 22 1 0 5.976318 -3.482689 -2.040584 23 8 0 4.731781 -1.405773 -1.711980 24 1 0 6.881313 0.840661 -0.607198 25 1 0 4.962077 2.198112 -0.260375 26 8 0 3.039082 1.420107 -2.156661 27 1 0 3.964941 -0.237626 1.315064 28 1 0 2.362334 -1.353708 2.826665 29 1 0 -0.017934 -1.549902 2.179245 30 1 0 -0.797711 -0.612052 0.021302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394030 0.000000 3 C 2.413003 1.391077 0.000000 4 C 2.783185 2.407147 1.389385 0.000000 5 C 2.413692 2.787301 2.416115 1.397007 0.000000 6 C 1.385632 2.407770 2.785048 2.414475 1.398429 7 H 2.155048 3.396950 3.867433 3.387690 2.139629 8 C 3.762028 4.275803 3.794456 2.525224 1.489081 9 C 5.004895 5.215317 4.375241 2.987817 2.594852 10 C 5.873674 5.949140 4.976128 3.635975 3.504159 11 C 5.870994 5.954783 5.079746 3.889137 3.754148 12 C 7.235031 7.221781 6.286906 5.200458 5.214145 13 C 7.551106 7.494267 6.659395 5.773218 5.843525 14 C 8.900596 8.791920 7.928332 7.090482 7.221664 15 C 9.855694 9.737723 8.769975 7.826147 7.968513 16 C 9.628006 9.543176 8.504921 7.427645 7.531443 17 C 8.390672 8.355218 7.327133 6.173895 6.216436 18 H 8.458495 8.455776 7.394916 6.155051 6.152671 19 H 10.525205 10.435087 9.352610 8.239590 8.348197 20 H 10.894557 10.749613 9.777296 8.871368 9.042686 21 H 9.319475 9.187325 8.403515 7.694145 7.849116 22 H 6.861870 6.824922 6.122533 5.370216 5.414797 23 O 4.997215 5.191205 4.526320 3.466470 3.164237 24 H 6.837209 6.820707 5.745336 4.438832 4.457438 25 H 5.477323 5.661075 4.808114 3.484606 3.169539 26 O 4.202299 5.017712 4.790445 3.633245 2.375941 27 H 3.865865 3.387640 2.144770 1.082713 2.152194 28 H 3.395229 2.149340 1.083344 2.146691 3.397404 29 H 2.151411 1.083681 2.147759 3.388719 3.870981 30 H 1.083570 2.151950 3.394821 3.866754 3.395173 6 7 8 9 10 6 C 0.000000 7 H 1.082558 0.000000 8 C 2.481580 2.651331 0.000000 9 C 3.855924 4.149747 1.508824 0.000000 10 C 4.796586 5.128469 2.554594 1.333927 0.000000 11 C 4.883418 5.203810 3.052489 2.468688 1.486365 12 C 6.319720 6.636694 4.540398 3.808522 2.577063 13 C 6.788373 7.121982 5.404182 4.942264 3.824292 14 C 8.168981 8.494931 6.756991 6.193679 4.987129 15 C 9.031857 9.340806 7.332372 6.525917 5.223147 16 C 8.696660 8.986498 6.731997 5.727138 4.403260 17 C 7.410512 7.699176 5.368928 4.337387 3.016766 18 H 7.404288 7.664468 5.164424 3.944960 2.696860 19 H 9.555272 9.827913 7.466427 6.342559 5.041687 20 H 10.095160 10.401920 8.415167 7.594392 6.283641 21 H 8.691007 9.021421 7.510583 7.082901 5.933280 22 H 6.205858 6.551827 5.183470 5.012455 4.096887 23 O 4.068514 4.366517 2.745191 2.807867 2.347549 24 H 5.787519 6.133239 3.505610 2.081482 1.082095 25 H 4.365153 4.634037 2.177501 1.087240 2.088006 26 O 2.817666 2.485764 1.215958 2.329414 3.288262 27 H 3.396763 4.280544 2.746220 2.617007 3.019391 28 H 3.868391 4.950769 4.669238 5.000868 5.445105 29 H 3.389067 4.294231 5.359425 6.273128 6.969342 30 H 2.142597 2.485866 4.623476 5.960046 6.854239 11 12 13 14 15 11 C 0.000000 12 C 1.496339 0.000000 13 C 2.480902 1.400488 0.000000 14 C 3.767530 2.420379 1.385942 0.000000 15 C 4.291836 2.796745 2.407824 1.393670 0.000000 16 C 3.815200 2.421349 2.780767 2.409800 1.390318 17 C 2.548285 1.398860 2.410773 2.782240 2.409445 18 H 2.790898 2.161557 3.399367 3.863904 3.381539 19 H 4.690507 3.400359 3.864026 3.393113 2.149359 20 H 5.375432 3.880472 3.389543 2.151685 1.083728 21 H 4.624414 3.401100 2.143769 1.083391 2.150346 22 H 2.636510 2.136978 1.082127 2.154943 3.396478 23 O 1.219951 2.361690 2.785544 4.167160 4.991502 24 H 2.226036 2.778438 4.142074 5.097780 5.050674 25 H 3.449836 4.663674 5.886506 7.074704 7.265857 26 O 3.691930 5.098845 5.939025 7.259202 7.815288 27 H 3.427335 4.618248 5.311712 6.564653 7.167607 28 H 5.546782 6.600643 6.919119 8.096585 8.905434 29 H 6.925034 8.127018 8.301111 9.552808 10.544441 30 H 6.796592 8.147992 8.392479 9.730422 10.737733 16 17 18 19 20 16 C 0.000000 17 C 1.390671 0.000000 18 H 2.134434 1.081908 0.000000 19 H 1.083321 2.145496 2.450229 0.000000 20 H 2.148507 3.391558 4.273363 2.477070 0.000000 21 H 3.391357 3.865630 4.947275 4.288170 2.477463 22 H 3.862667 3.382937 4.284816 4.945855 4.294315 23 O 4.774238 3.628888 3.982685 5.728505 6.050953 24 H 4.019723 2.698161 2.069397 4.466745 6.050378 25 H 6.328706 4.958544 4.364030 6.806165 8.308224 26 O 7.206455 5.873373 5.637688 7.908265 8.881579 27 H 6.684526 5.448761 5.379751 7.437967 8.198492 28 H 8.675329 7.577450 7.670853 9.497104 9.866484 29 H 10.421746 9.279801 9.421860 11.327730 11.526924 30 H 10.559559 9.336419 9.425950 11.474929 11.766606 21 22 23 24 25 21 H 0.000000 22 H 2.487447 0.000000 23 O 4.816046 2.443447 0.000000 24 H 6.120507 4.643810 3.299620 0.000000 25 H 8.009987 6.038984 3.892065 2.376221 0.000000 26 O 7.999081 5.716488 3.323939 4.183221 2.810534 27 H 7.245853 5.082956 3.334007 3.655546 3.067427 28 H 8.538632 6.425229 5.120185 6.085051 5.376236 29 H 9.871691 7.581140 6.141840 7.815284 6.693270 30 H 10.089999 7.640642 5.848893 7.840459 6.414945 26 27 28 29 30 26 O 0.000000 27 H 3.957040 0.000000 28 H 5.743307 2.469601 0.000000 29 H 6.079998 4.281609 2.474535 0.000000 30 H 4.857383 4.949431 4.290221 2.478776 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.595155 -0.913477 0.684455 2 6 0 4.442000 -1.754751 -0.416509 3 6 0 3.391228 -1.554979 -1.305927 4 6 0 2.490894 -0.518269 -1.093749 5 6 0 2.639726 0.328855 0.007095 6 6 0 3.700370 0.123345 0.895016 7 1 0 3.801835 0.787049 1.744212 8 6 0 1.713544 1.467314 0.259006 9 6 0 0.657539 1.817253 -0.760281 10 6 0 -0.600127 1.376744 -0.820197 11 6 0 -1.113314 0.326818 0.098267 12 6 0 -2.560361 -0.051194 0.051427 13 6 0 -2.949372 -1.228034 0.703411 14 6 0 -4.276810 -1.626439 0.707661 15 6 0 -5.241169 -0.847868 0.070359 16 6 0 -4.869608 0.329173 -0.569565 17 6 0 -3.535774 0.722316 -0.586587 18 1 0 -3.270647 1.647175 -1.081429 19 1 0 -5.617753 0.944319 -1.054804 20 1 0 -6.279684 -1.157571 0.076471 21 1 0 -4.565904 -2.541834 1.209870 22 1 0 -2.187789 -1.812510 1.202788 23 8 0 -0.352287 -0.234559 0.868964 24 1 0 -1.263657 1.802967 -1.561136 25 1 0 0.972703 2.598153 -1.447999 26 8 0 1.853770 2.230260 1.195385 27 1 0 1.666908 -0.371125 -1.780527 28 1 0 3.271981 -2.208966 -2.161331 29 1 0 5.142046 -2.565556 -0.580502 30 1 0 5.414568 -1.068553 1.376292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0089142 0.1962852 0.1815185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1141.5870780778 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.33D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999611 0.025698 -0.007897 0.007454 Ang= 3.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.575362581 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0041 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 -0.000404775 -0.000308465 0.000278785 2 6 -0.000140036 0.000096373 0.000148281 3 6 -0.000032725 -0.000132953 -0.000040714 4 6 -0.000187625 0.000508786 -0.000436221 5 6 0.000038128 -0.000281959 -0.000354191 6 6 0.000261674 0.000180022 -0.000281943 7 1 0.000179866 0.000066990 0.000073092 8 6 0.000153710 0.000731192 0.000589901 9 6 -0.000335274 0.000661756 -0.000340871 10 6 0.000032702 0.000623085 -0.000432397 11 6 0.001399714 -0.000383968 0.000642825 12 6 0.000407246 -0.000184800 -0.000011305 13 6 -0.000111699 0.000152730 -0.000147265 14 6 -0.000059480 -0.000037745 0.000093821 15 6 0.000034723 0.000206635 -0.000147402 16 6 -0.000068356 0.000152052 0.000190348 17 6 0.000184286 0.000099340 -0.000183114 18 1 -0.000066456 -0.000008265 -0.000055360 19 1 0.000024550 -0.000082341 0.000133005 20 1 -0.000042462 0.000101315 -0.000035261 21 1 -0.000151205 -0.000012814 0.000088410 22 1 -0.000013443 -0.000180250 -0.000061669 23 8 -0.001564942 -0.000715608 -0.000416332 24 1 0.000159759 -0.000339193 0.000070770 25 1 0.000152791 -0.000165860 0.000458448 26 8 -0.000006180 -0.000597313 0.000092502 27 1 0.000146406 0.000077986 0.000010003 28 1 0.000055007 -0.000088637 -0.000043558 29 1 -0.000094853 0.000029362 0.000009137 30 1 0.000048950 -0.000167451 0.000108274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564942 RMS 0.000342877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001768328 RMS 0.000258045 Search for a local minimum. Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 DE= -7.51D-05 DEPred=-1.62D-04 R= 4.65D-01 Trust test= 4.65D-01 RLast= 4.96D-01 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00430 0.00863 0.00942 0.01685 Eigenvalues --- 0.01744 0.01921 0.02016 0.02099 0.02116 Eigenvalues --- 0.02138 0.02158 0.02170 0.02175 0.02181 Eigenvalues --- 0.02182 0.02190 0.02192 0.02193 0.02203 Eigenvalues --- 0.02206 0.02222 0.02226 0.02249 0.03608 Eigenvalues --- 0.03987 0.04448 0.14727 0.15772 0.15978 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16026 0.16052 0.16109 0.19167 Eigenvalues --- 0.21920 0.21984 0.22010 0.22026 0.22965 Eigenvalues --- 0.23158 0.23567 0.24057 0.24544 0.24973 Eigenvalues --- 0.25758 0.25903 0.27754 0.30118 0.31430 Eigenvalues --- 0.32797 0.33378 0.34473 0.34896 0.35141 Eigenvalues --- 0.35272 0.35382 0.35432 0.35613 0.35753 Eigenvalues --- 0.35807 0.35864 0.35978 0.36199 0.41053 Eigenvalues --- 0.41833 0.42363 0.42732 0.43214 0.45645 Eigenvalues --- 0.46084 0.46575 0.46752 0.46931 0.48023 Eigenvalues --- 0.54966 0.59613 0.88447 0.97964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-1.00741736D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62091 0.45215 -0.07306 Iteration 1 RMS(Cart)= 0.08911988 RMS(Int)= 0.00101297 Iteration 2 RMS(Cart)= 0.00238451 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 -0.00006 -0.00028 0.00068 0.00040 2.63474 R2 2.61847 0.00072 0.00073 0.00026 0.00099 2.61946 R3 2.04765 -0.00006 -0.00042 0.00025 -0.00017 2.04748 R4 2.62875 0.00008 0.00025 -0.00026 -0.00001 2.62874 R5 2.04786 0.00005 0.00098 -0.00080 0.00017 2.04803 R6 2.62556 0.00019 -0.00039 0.00079 0.00039 2.62595 R7 2.04722 0.00001 0.00032 -0.00027 0.00005 2.04728 R8 2.63996 -0.00051 0.00036 -0.00115 -0.00079 2.63917 R9 2.04603 0.00015 0.00069 -0.00015 0.00054 2.04657 R10 2.64265 -0.00001 -0.00055 0.00081 0.00026 2.64291 R11 2.81395 -0.00024 0.00144 -0.00176 -0.00032 2.81364 R12 2.04574 -0.00009 -0.00057 0.00036 -0.00022 2.04552 R13 2.85126 -0.00008 -0.00064 -0.00001 -0.00065 2.85062 R14 2.29783 -0.00032 0.00006 -0.00033 -0.00027 2.29756 R15 2.52076 0.00052 -0.00044 0.00007 -0.00037 2.52039 R16 2.05459 0.00005 0.00087 -0.00063 0.00025 2.05483 R17 2.80882 0.00078 0.00179 0.00180 0.00359 2.81241 R18 2.04486 0.00004 -0.00027 0.00096 0.00069 2.04555 R19 2.82767 0.00004 -0.00062 0.00024 -0.00038 2.82729 R20 2.30537 0.00177 -0.00022 0.00059 0.00037 2.30575 R21 2.64654 -0.00010 0.00068 -0.00116 -0.00047 2.64606 R22 2.64346 0.00005 0.00050 -0.00050 0.00000 2.64347 R23 2.61905 -0.00017 0.00025 0.00017 0.00042 2.61947 R24 2.04492 0.00009 0.00107 -0.00079 0.00028 2.04520 R25 2.63366 0.00022 0.00094 -0.00069 0.00025 2.63390 R26 2.04731 0.00001 0.00060 -0.00052 0.00008 2.04740 R27 2.62732 -0.00006 0.00015 0.00016 0.00030 2.62762 R28 2.04795 -0.00008 -0.00040 0.00021 -0.00019 2.04776 R29 2.62799 -0.00029 0.00119 -0.00167 -0.00049 2.62750 R30 2.04718 -0.00002 0.00006 -0.00012 -0.00005 2.04713 R31 2.04451 -0.00003 -0.00031 0.00042 0.00011 2.04462 A1 2.09513 -0.00006 0.00008 -0.00018 -0.00010 2.09503 A2 2.09551 -0.00014 0.00061 -0.00129 -0.00068 2.09483 A3 2.09255 0.00020 -0.00069 0.00147 0.00078 2.09332 A4 2.09588 -0.00013 0.00030 -0.00044 -0.00014 2.09574 A5 2.09447 -0.00000 0.00021 -0.00049 -0.00028 2.09419 A6 2.09284 0.00014 -0.00052 0.00094 0.00042 2.09326 A7 2.09324 0.00008 -0.00041 0.00046 0.00004 2.09328 A8 2.09590 -0.00001 0.00030 -0.00004 0.00026 2.09616 A9 2.09404 -0.00007 0.00012 -0.00042 -0.00030 2.09374 A10 2.09875 0.00014 0.00018 0.00011 0.00029 2.09904 A11 2.09174 -0.00001 -0.00113 0.00103 -0.00010 2.09164 A12 2.09267 -0.00013 0.00094 -0.00115 -0.00021 2.09246 A13 2.08521 -0.00001 0.00034 -0.00027 0.00008 2.08529 A14 2.13016 -0.00045 0.00029 -0.00242 -0.00213 2.12803 A15 2.06768 0.00046 -0.00061 0.00272 0.00211 2.06979 A16 2.09816 -0.00002 -0.00049 0.00033 -0.00016 2.09800 A17 2.11464 0.00019 -0.00017 0.00105 0.00088 2.11552 A18 2.07038 -0.00017 0.00066 -0.00137 -0.00071 2.06967 A19 2.09249 0.00007 -0.00259 -0.00126 -0.00386 2.08863 A20 2.13916 -0.00030 -0.00126 0.00032 -0.00095 2.13821 A21 2.04363 0.00028 0.00451 0.00192 0.00642 2.05005 A22 2.23144 -0.00045 -0.00275 -0.00344 -0.00622 2.22522 A23 1.97253 0.00046 0.00286 0.00360 0.00644 1.97897 A24 2.07382 0.00001 0.00014 0.00076 0.00088 2.07470 A25 2.13062 0.00068 0.00346 -0.00003 0.00341 2.13403 A26 2.07010 0.00000 0.00005 0.00210 0.00214 2.07224 A27 2.08246 -0.00068 -0.00351 -0.00205 -0.00557 2.07689 A28 2.08632 -0.00079 -0.00167 -0.00262 -0.00429 2.08204 A29 2.09444 0.00044 0.00045 0.00103 0.00149 2.09592 A30 2.10226 0.00036 0.00108 0.00175 0.00283 2.10509 A31 2.05593 0.00019 0.00140 0.00050 0.00190 2.05783 A32 2.15185 -0.00042 -0.00134 -0.00180 -0.00314 2.14872 A33 2.07522 0.00023 -0.00008 0.00130 0.00122 2.07643 A34 2.10485 -0.00020 0.00019 -0.00111 -0.00092 2.10393 A35 2.06373 0.00027 -0.00061 0.00184 0.00124 2.06497 A36 2.11460 -0.00007 0.00042 -0.00074 -0.00031 2.11429 A37 2.09527 -0.00002 0.00000 -0.00011 -0.00011 2.09516 A38 2.09426 -0.00016 0.00069 -0.00125 -0.00056 2.09370 A39 2.09365 0.00017 -0.00069 0.00137 0.00067 2.09432 A40 2.09266 0.00012 -0.00010 0.00067 0.00057 2.09324 A41 2.09539 -0.00000 -0.00020 0.00016 -0.00004 2.09535 A42 2.09513 -0.00011 0.00030 -0.00083 -0.00053 2.09459 A43 2.09589 -0.00011 0.00014 -0.00059 -0.00045 2.09544 A44 2.09709 0.00000 -0.00034 0.00017 -0.00017 2.09692 A45 2.09021 0.00011 0.00019 0.00042 0.00061 2.09082 A46 2.10237 -0.00003 -0.00015 -0.00014 -0.00029 2.10208 A47 2.10647 -0.00004 -0.00122 -0.00002 -0.00124 2.10524 A48 2.07408 0.00007 0.00137 0.00018 0.00155 2.07563 D1 0.00033 -0.00006 -0.00003 -0.00135 -0.00139 -0.00105 D2 -3.14140 -0.00001 0.00055 -0.00039 0.00016 -3.14124 D3 -3.14012 -0.00007 -0.00022 -0.00186 -0.00208 3.14099 D4 0.00134 -0.00003 0.00037 -0.00090 -0.00054 0.00080 D5 0.00217 0.00004 -0.00089 0.00094 0.00005 0.00222 D6 3.14094 0.00002 -0.00109 0.00073 -0.00037 3.14058 D7 -3.14057 0.00006 -0.00071 0.00145 0.00075 -3.13982 D8 -0.00179 0.00004 -0.00091 0.00124 0.00033 -0.00146 D9 -0.00378 0.00007 0.00085 0.00150 0.00235 -0.00143 D10 -3.14121 0.00007 -0.00072 0.00338 0.00266 -3.13855 D11 3.13795 0.00003 0.00027 0.00054 0.00080 3.13875 D12 0.00052 0.00002 -0.00130 0.00242 0.00112 0.00164 D13 0.00473 -0.00007 -0.00074 -0.00124 -0.00198 0.00276 D14 -3.12923 -0.00003 0.00022 0.00096 0.00119 -3.12804 D15 -3.14102 -0.00007 0.00083 -0.00312 -0.00229 3.13988 D16 0.00821 -0.00003 0.00179 -0.00092 0.00087 0.00908 D17 -0.00224 0.00005 -0.00018 0.00083 0.00065 -0.00159 D18 3.12138 0.00006 0.00206 0.00291 0.00496 3.12634 D19 3.13172 0.00001 -0.00116 -0.00137 -0.00252 3.12920 D20 -0.02785 0.00002 0.00108 0.00072 0.00180 -0.02605 D21 -0.00122 -0.00004 0.00100 -0.00068 0.00032 -0.00090 D22 -3.14007 -0.00002 0.00119 -0.00047 0.00072 -3.13934 D23 -3.12548 -0.00004 -0.00116 -0.00264 -0.00381 -3.12929 D24 0.01886 -0.00002 -0.00096 -0.00243 -0.00340 0.01545 D25 -0.10609 0.00037 -0.01138 0.00805 -0.00333 -0.10942 D26 -3.10895 -0.00012 -0.01783 -0.00076 -0.01858 -3.12753 D27 3.01770 0.00037 -0.00916 0.01009 0.00093 3.01863 D28 0.01484 -0.00012 -0.01561 0.00128 -0.01432 0.00052 D29 1.60082 -0.00019 0.06578 -0.01176 0.05402 1.65483 D30 -1.65481 0.00002 0.06850 -0.00205 0.06645 -1.58835 D31 -1.67207 0.00023 0.07152 -0.00353 0.06799 -1.60408 D32 1.35550 0.00045 0.07423 0.00618 0.08042 1.43592 D33 -0.10352 -0.00000 -0.00699 -0.00064 -0.00765 -0.11117 D34 3.03508 0.00016 -0.00277 0.00588 0.00311 3.03819 D35 -3.12530 -0.00026 -0.00998 -0.01098 -0.02096 3.13692 D36 0.01331 -0.00010 -0.00576 -0.00446 -0.01020 0.00310 D37 3.06060 -0.00007 -0.06230 -0.00422 -0.06653 2.99407 D38 -0.10048 0.00013 -0.06953 0.00501 -0.06452 -0.16501 D39 -0.07799 -0.00023 -0.06654 -0.01080 -0.07733 -0.15531 D40 3.04411 -0.00003 -0.07376 -0.00156 -0.07532 2.96879 D41 2.89976 0.00018 -0.00160 0.00913 0.00753 2.90729 D42 -0.26276 0.00018 -0.00230 0.00885 0.00655 -0.25621 D43 -0.22225 -0.00002 0.00567 -0.00014 0.00553 -0.21672 D44 2.89842 -0.00003 0.00497 -0.00042 0.00455 2.90296 D45 3.13083 0.00003 -0.00039 0.00030 -0.00009 3.13074 D46 -0.00836 0.00001 -0.00086 0.00045 -0.00041 -0.00877 D47 0.00921 0.00004 0.00030 0.00061 0.00091 0.01012 D48 -3.12998 0.00002 -0.00017 0.00076 0.00059 -3.12939 D49 -3.11759 -0.00007 0.00025 -0.00130 -0.00105 -3.11864 D50 -0.00106 -0.00001 0.00066 -0.00050 0.00016 -0.00090 D51 0.00286 -0.00008 -0.00044 -0.00160 -0.00204 0.00083 D52 3.11939 -0.00002 -0.00003 -0.00080 -0.00083 3.11857 D53 -0.01062 -0.00003 -0.00011 -0.00021 -0.00031 -0.01093 D54 3.13497 -0.00004 0.00008 -0.00069 -0.00060 3.13437 D55 3.12850 -0.00000 0.00038 -0.00036 0.00002 3.12852 D56 -0.00909 -0.00001 0.00057 -0.00084 -0.00027 -0.00936 D57 -0.00012 0.00005 0.00004 0.00079 0.00083 0.00071 D58 -3.13800 0.00001 -0.00043 0.00035 -0.00008 -3.13808 D59 3.13748 0.00006 -0.00015 0.00126 0.00112 3.13859 D60 -0.00040 0.00002 -0.00062 0.00082 0.00021 -0.00020 D61 0.01214 -0.00009 -0.00018 -0.00177 -0.00195 0.01019 D62 -3.12724 -0.00008 0.00121 -0.00292 -0.00171 -3.12895 D63 -3.13317 -0.00004 0.00029 -0.00133 -0.00104 -3.13421 D64 0.01064 -0.00004 0.00168 -0.00248 -0.00080 0.00984 D65 -0.01352 0.00011 0.00038 0.00219 0.00258 -0.01095 D66 -3.13051 0.00004 0.00001 0.00141 0.00142 -3.12909 D67 3.12587 0.00010 -0.00101 0.00334 0.00233 3.12820 D68 0.00888 0.00004 -0.00138 0.00256 0.00118 0.01006 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.252696 0.001800 NO RMS Displacement 0.088995 0.001200 NO Predicted change in Energy=-5.217036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205388 -0.484901 0.283249 2 6 0 0.601934 -0.965758 1.530423 3 6 0 1.930389 -0.858274 1.928834 4 6 0 2.863187 -0.272415 1.081706 5 6 0 2.472058 0.212627 -0.168177 6 6 0 1.134445 0.102359 -0.561389 7 1 0 0.847643 0.481191 -1.533971 8 6 0 3.436369 0.864005 -1.096978 9 6 0 4.846191 1.139896 -0.636755 10 6 0 5.924285 0.376540 -0.820710 11 6 0 5.842716 -0.981778 -1.423415 12 6 0 7.105168 -1.703703 -1.774798 13 6 0 7.018986 -3.070479 -2.066621 14 6 0 8.152449 -3.790065 -2.411447 15 6 0 9.389393 -3.151673 -2.482906 16 6 0 9.485537 -1.792218 -2.207099 17 6 0 8.351294 -1.072393 -1.848498 18 1 0 8.445067 -0.013073 -1.649264 19 1 0 10.443189 -1.290144 -2.273020 20 1 0 10.275050 -3.713345 -2.755634 21 1 0 8.075919 -4.848699 -2.628861 22 1 0 6.047832 -3.545624 -2.017487 23 8 0 4.755843 -1.504007 -1.609822 24 1 0 6.889968 0.757320 -0.513827 25 1 0 4.968991 2.122324 -0.187166 26 8 0 3.104593 1.302742 -2.181250 27 1 0 3.899438 -0.200886 1.388218 28 1 0 2.239500 -1.234329 2.896681 29 1 0 -0.125038 -1.425066 2.190052 30 1 0 -0.829433 -0.569561 -0.026446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394244 0.000000 3 C 2.413086 1.391070 0.000000 4 C 2.783268 2.407351 1.389593 0.000000 5 C 2.414152 2.787687 2.416131 1.396588 0.000000 6 C 1.386158 2.408344 2.785238 2.414284 1.398565 7 H 2.155948 3.397726 3.867495 3.387049 2.139215 8 C 3.763485 4.276131 3.793383 2.523223 1.488912 9 C 5.002342 5.210005 4.367703 2.979939 2.591505 10 C 5.887834 5.971349 5.003595 3.662055 3.517177 11 C 5.910927 6.015914 5.153555 3.956820 3.789929 12 C 7.302602 7.332196 6.419499 5.310612 5.264908 13 C 7.657168 7.651610 6.837495 5.917077 5.920931 14 C 9.018940 8.973591 8.133110 7.249295 7.302099 15 C 9.955362 9.904770 8.964367 7.974205 8.032808 16 C 9.697014 9.673186 8.663629 7.548613 7.574001 17 C 8.440692 8.454647 7.452657 6.272589 6.248213 18 H 8.476411 8.516616 7.480520 6.219553 6.158035 19 H 10.582793 10.555649 9.503150 8.351431 8.380192 20 H 11.002534 10.931089 9.986443 9.027785 9.110152 21 H 9.458772 9.393472 8.629230 7.866591 7.941992 22 H 6.985382 6.992938 6.304652 5.519136 5.507319 23 O 5.032787 5.235057 4.574085 3.513302 3.200133 24 H 6.845587 6.832813 5.759701 4.452083 4.464761 25 H 5.450765 5.617611 4.753370 3.432087 3.143561 26 O 4.204142 5.018557 4.789732 3.631291 2.375060 27 H 3.866216 3.388035 2.145129 1.082996 2.151923 28 H 3.395480 2.149515 1.083373 2.146718 3.397223 29 H 2.151509 1.083773 2.148085 3.389178 3.871459 30 H 1.083481 2.151656 3.394567 3.866748 3.395843 6 7 8 9 10 6 C 0.000000 7 H 1.082443 0.000000 8 C 2.483106 2.653114 0.000000 9 C 3.854766 4.150575 1.508482 0.000000 10 C 4.804684 5.127571 2.550229 1.333731 0.000000 11 C 4.907776 5.206079 3.050242 2.472528 1.488266 12 C 6.354821 6.632373 4.529088 3.805808 2.575302 13 C 6.852770 7.140277 5.408836 4.949021 3.825259 14 C 8.235658 8.507278 6.754969 6.195594 4.985555 15 C 9.078828 9.330577 7.313340 6.516634 5.217102 16 C 8.720008 8.957383 6.699277 5.708486 4.394099 17 C 7.424258 7.669245 5.335813 4.318367 3.007678 18 H 7.392022 7.614357 5.114815 3.912342 2.681910 19 H 9.566686 9.785618 7.424214 6.317345 5.030660 20 H 10.145195 10.390505 8.394690 7.583938 6.276962 21 H 8.773339 9.047347 7.517118 7.089633 5.933132 22 H 6.290420 6.594770 5.206909 5.030354 4.102550 23 O 4.098067 4.384153 2.758895 2.818731 2.350407 24 H 5.792865 6.134055 3.504111 2.082907 1.082458 25 H 4.350178 4.636023 2.181755 1.087371 2.088474 26 O 2.818928 2.487516 1.215817 2.333484 3.264901 27 H 3.396779 4.279937 2.743105 2.606636 3.051687 28 H 3.868609 4.950854 4.667421 4.991688 5.476453 29 H 3.389654 4.295145 5.359855 6.267614 6.993196 30 H 2.143468 2.487829 4.625821 5.958810 6.865760 11 12 13 14 15 11 C 0.000000 12 C 1.496138 0.000000 13 C 2.481934 1.400237 0.000000 14 C 3.767964 2.419716 1.386163 0.000000 15 C 4.290674 2.795660 2.408052 1.393801 0.000000 16 C 3.813282 2.420925 2.781647 2.410451 1.390478 17 C 2.545951 1.398862 2.411424 2.782479 2.409051 18 H 2.785969 2.160861 3.399356 3.864223 3.381940 19 H 4.688419 3.400242 3.864888 3.393561 2.149379 20 H 5.374184 3.879285 3.389685 2.151693 1.083626 21 H 4.625297 3.400409 2.143662 1.083435 2.150910 22 H 2.639754 2.137646 1.082274 2.155080 3.396740 23 O 1.220149 2.363561 2.790038 4.172001 4.994683 24 H 2.224533 2.773624 4.132778 5.086603 5.040300 25 H 3.453572 4.660720 5.890673 7.073767 7.254338 26 O 3.645636 5.020808 5.870321 7.174296 7.709184 27 H 3.505909 4.747613 5.468277 6.738528 7.337053 28 H 5.631179 6.761490 7.130870 8.346914 9.150800 29 H 6.990547 8.250670 8.477248 9.761343 10.739744 30 H 6.829276 8.203712 8.486141 9.835348 10.822472 16 17 18 19 20 16 C 0.000000 17 C 1.390414 0.000000 18 H 2.135209 1.081965 0.000000 19 H 1.083292 2.145614 2.452035 0.000000 20 H 2.148244 3.390923 4.273746 2.476508 0.000000 21 H 3.392194 3.865912 4.947641 4.288812 2.478160 22 H 3.863703 3.383986 4.285002 4.946883 4.294457 23 O 4.775962 3.629121 3.979298 5.729876 6.054395 24 H 4.013015 2.695305 2.073899 4.462314 6.039149 25 H 6.308959 4.940265 4.333677 6.779570 8.294958 26 O 7.091960 5.768870 5.525852 7.783731 8.769635 27 H 6.831043 5.572690 5.470312 7.577059 8.375996 28 H 8.880590 7.739314 7.788848 9.696878 10.132337 29 H 10.575108 9.395875 9.496356 11.472779 11.741289 30 H 10.613611 9.373284 9.431837 11.516872 11.859232 21 22 23 24 25 21 H 0.000000 22 H 2.486949 0.000000 23 O 4.821649 2.450230 0.000000 24 H 6.107970 4.635247 3.296861 0.000000 25 H 8.013116 6.053066 3.901239 2.379096 0.000000 26 O 7.921784 5.674163 3.306206 4.172152 2.850274 27 H 7.428464 5.234663 3.379319 3.671404 3.003845 28 H 8.812438 6.632837 5.168490 6.101236 5.312943 29 H 10.109346 7.765596 6.186137 7.828415 6.647126 30 H 10.217087 7.753578 5.880100 7.847758 6.394825 26 27 28 29 30 26 O 0.000000 27 H 3.953957 0.000000 28 H 5.741994 2.469587 0.000000 29 H 6.081097 4.282285 2.475226 0.000000 30 H 4.860582 4.949688 4.290097 2.478089 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.642786 -0.848398 0.724294 2 6 0 4.563669 -1.646240 -0.416366 3 6 0 3.536183 -1.451267 -1.333609 4 6 0 2.586842 -0.461148 -1.111384 5 6 0 2.661411 0.342421 0.028429 6 6 0 3.698039 0.141527 0.945505 7 1 0 3.740728 0.771154 1.824955 8 6 0 1.675564 1.426229 0.293620 9 6 0 0.644570 1.770171 -0.752456 10 6 0 -0.605261 1.313211 -0.841605 11 6 0 -1.127208 0.246520 0.055431 12 6 0 -2.586238 -0.083532 0.028462 13 6 0 -3.002790 -1.263991 0.655890 14 6 0 -4.343255 -1.616458 0.675034 15 6 0 -5.291395 -0.787363 0.078116 16 6 0 -4.891247 0.393468 -0.537473 17 6 0 -3.545417 0.741362 -0.568480 18 1 0 -3.255756 1.670067 -1.042031 19 1 0 -5.626570 1.046183 -0.992209 20 1 0 -6.339724 -1.061111 0.095825 21 1 0 -4.654248 -2.535390 1.157402 22 1 0 -2.253144 -1.888461 1.124276 23 8 0 -0.366004 -0.361899 0.789706 24 1 0 -1.258604 1.729037 -1.597876 25 1 0 0.969409 2.548113 -1.439233 26 8 0 1.738712 2.141244 1.274933 27 1 0 1.780365 -0.319008 -1.820095 28 1 0 3.472709 -2.072857 -2.218647 29 1 0 5.302552 -2.420208 -0.588381 30 1 0 5.443110 -1.001359 1.438448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0493962 0.1918213 0.1792942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1139.7424806665 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.37D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.38D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999923 -0.011556 0.003210 -0.003206 Ang= -1.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.575410035 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0041 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 -0.000031082 -0.000100505 0.000171971 2 6 -0.000084263 0.000058430 -0.000064288 3 6 0.000027179 -0.000014284 0.000032970 4 6 -0.000070252 0.000145372 -0.000105236 5 6 -0.000037214 -0.000024803 -0.000107361 6 6 0.000137540 0.000033208 -0.000013892 7 1 0.000062078 0.000050362 0.000005581 8 6 -0.000215313 -0.000205131 -0.000356870 9 6 -0.000126115 0.000288833 0.000142074 10 6 0.000082952 0.000094794 -0.000074871 11 6 0.000816800 0.000237373 0.000449238 12 6 0.000068007 -0.000084672 0.000038354 13 6 0.000072207 -0.000005496 -0.000112339 14 6 -0.000138765 0.000079701 0.000062261 15 6 -0.000023485 0.000149679 -0.000004957 16 6 -0.000059785 -0.000002152 0.000021842 17 6 0.000127470 0.000003071 -0.000062154 18 1 0.000027325 -0.000070556 -0.000108779 19 1 0.000028227 -0.000049822 0.000070937 20 1 0.000000856 0.000027632 -0.000034844 21 1 -0.000061872 0.000019053 0.000044804 22 1 0.000033346 -0.000061726 -0.000022827 23 8 -0.000790465 -0.000360132 -0.000262519 24 1 -0.000090280 -0.000096585 -0.000056559 25 1 0.000134063 -0.000021202 0.000045533 26 8 0.000088696 -0.000036157 0.000342534 27 1 0.000023548 0.000034094 -0.000026020 28 1 0.000008653 -0.000047378 -0.000029986 29 1 -0.000019916 0.000039060 -0.000020601 30 1 0.000009859 -0.000080062 0.000036002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816800 RMS 0.000169013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898483 RMS 0.000106154 Search for a local minimum. Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 10 13 14 15 16 DE= -4.75D-05 DEPred=-5.22D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.9191D-02 6.0289D-01 Trust test= 9.10D-01 RLast= 2.01D-01 DXMaxT set to 8.92D-02 ITU= 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00494 0.00862 0.00930 0.01697 Eigenvalues --- 0.01743 0.01920 0.02042 0.02105 0.02112 Eigenvalues --- 0.02143 0.02158 0.02163 0.02177 0.02181 Eigenvalues --- 0.02182 0.02189 0.02191 0.02194 0.02196 Eigenvalues --- 0.02205 0.02213 0.02222 0.02237 0.03647 Eigenvalues --- 0.04045 0.04501 0.14168 0.15764 0.15971 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16012 0.16025 0.16058 0.16147 0.19274 Eigenvalues --- 0.21907 0.21985 0.22011 0.22040 0.22849 Eigenvalues --- 0.23165 0.23582 0.24153 0.24727 0.24905 Eigenvalues --- 0.25741 0.26552 0.28357 0.30424 0.31607 Eigenvalues --- 0.32821 0.33522 0.34864 0.35118 0.35261 Eigenvalues --- 0.35294 0.35413 0.35588 0.35751 0.35787 Eigenvalues --- 0.35847 0.35950 0.35987 0.36442 0.40058 Eigenvalues --- 0.42005 0.42452 0.42659 0.43518 0.45739 Eigenvalues --- 0.46310 0.46614 0.46721 0.46913 0.47662 Eigenvalues --- 0.54790 0.59380 0.86436 0.97829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-8.64607321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27575 -0.05129 -0.16076 -0.06370 Iteration 1 RMS(Cart)= 0.02210837 RMS(Int)= 0.00006635 Iteration 2 RMS(Cart)= 0.00015746 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 -0.00014 0.00015 -0.00035 -0.00020 2.63454 R2 2.61946 0.00018 0.00021 0.00025 0.00046 2.61992 R3 2.04748 -0.00001 0.00009 -0.00017 -0.00007 2.04741 R4 2.62874 0.00002 0.00001 -0.00001 0.00000 2.62875 R5 2.04803 -0.00002 -0.00026 0.00026 0.00000 2.04804 R6 2.62595 0.00002 0.00021 -0.00014 0.00007 2.62602 R7 2.04728 -0.00001 -0.00011 0.00012 0.00001 2.04728 R8 2.63917 -0.00016 -0.00025 -0.00022 -0.00047 2.63870 R9 2.04657 0.00002 -0.00009 0.00018 0.00009 2.04666 R10 2.64291 -0.00012 0.00017 -0.00047 -0.00030 2.64261 R11 2.81364 -0.00013 -0.00043 -0.00015 -0.00058 2.81306 R12 2.04552 -0.00000 0.00007 -0.00011 -0.00005 2.04547 R13 2.85062 0.00016 -0.00042 0.00113 0.00071 2.85132 R14 2.29756 -0.00034 0.00028 -0.00056 -0.00029 2.29728 R15 2.52039 0.00015 0.00013 0.00040 0.00053 2.52091 R16 2.05483 0.00001 -0.00020 0.00029 0.00008 2.05492 R17 2.81241 0.00007 -0.00009 0.00022 0.00014 2.81255 R18 2.04555 -0.00013 0.00013 -0.00066 -0.00053 2.04502 R19 2.82729 0.00009 0.00018 0.00027 0.00045 2.82774 R20 2.30575 0.00090 -0.00003 0.00125 0.00122 2.30697 R21 2.64606 -0.00005 -0.00010 0.00001 -0.00009 2.64598 R22 2.64347 0.00010 -0.00020 0.00056 0.00035 2.64382 R23 2.61947 -0.00025 0.00004 -0.00046 -0.00041 2.61906 R24 2.04520 -0.00000 -0.00027 0.00032 0.00005 2.04525 R25 2.63390 0.00002 0.00000 0.00003 0.00004 2.63394 R26 2.04740 -0.00002 -0.00017 0.00013 -0.00004 2.04735 R27 2.62762 -0.00013 -0.00009 -0.00015 -0.00024 2.62738 R28 2.04776 -0.00000 0.00006 -0.00010 -0.00004 2.04772 R29 2.62750 -0.00011 -0.00032 0.00008 -0.00024 2.62726 R30 2.04713 -0.00000 -0.00001 -0.00000 -0.00001 2.04712 R31 2.04462 -0.00009 0.00008 -0.00042 -0.00034 2.04428 A1 2.09503 0.00001 -0.00005 0.00016 0.00011 2.09514 A2 2.09483 -0.00007 0.00001 -0.00056 -0.00055 2.09428 A3 2.09332 0.00006 0.00004 0.00040 0.00044 2.09376 A4 2.09574 -0.00002 -0.00007 -0.00002 -0.00010 2.09564 A5 2.09419 -0.00002 -0.00002 -0.00020 -0.00023 2.09397 A6 2.09326 0.00005 0.00010 0.00023 0.00032 2.09358 A7 2.09328 -0.00002 0.00009 -0.00023 -0.00015 2.09313 A8 2.09616 0.00001 0.00002 0.00010 0.00012 2.09628 A9 2.09374 0.00001 -0.00011 0.00013 0.00003 2.09377 A10 2.09904 0.00005 0.00001 0.00027 0.00028 2.09931 A11 2.09164 0.00002 -0.00005 0.00017 0.00012 2.09176 A12 2.09246 -0.00007 0.00004 -0.00044 -0.00040 2.09207 A13 2.08529 0.00001 0.00001 0.00000 0.00001 2.08530 A14 2.12803 -0.00018 -0.00025 -0.00053 -0.00078 2.12725 A15 2.06979 0.00017 0.00024 0.00052 0.00076 2.07055 A16 2.09800 -0.00002 0.00002 -0.00017 -0.00015 2.09784 A17 2.11552 0.00008 -0.00001 0.00063 0.00062 2.11614 A18 2.06967 -0.00006 -0.00001 -0.00046 -0.00047 2.06920 A19 2.08863 -0.00008 0.00123 -0.00053 0.00069 2.08932 A20 2.13821 0.00006 0.00009 0.00020 0.00029 2.13850 A21 2.05005 0.00002 -0.00129 0.00019 -0.00111 2.04895 A22 2.22522 -0.00022 0.00052 -0.00067 -0.00016 2.22506 A23 1.97897 0.00025 -0.00039 0.00124 0.00085 1.97982 A24 2.07470 -0.00003 -0.00011 -0.00062 -0.00074 2.07396 A25 2.13403 0.00000 -0.00067 0.00056 -0.00011 2.13392 A26 2.07224 0.00006 -0.00010 0.00017 0.00007 2.07231 A27 2.07689 -0.00006 0.00078 -0.00073 0.00005 2.07694 A28 2.08204 0.00018 -0.00011 0.00113 0.00101 2.08305 A29 2.09592 -0.00005 0.00008 -0.00012 -0.00006 2.09587 A30 2.10509 -0.00012 0.00008 -0.00098 -0.00091 2.10418 A31 2.05783 -0.00016 -0.00019 -0.00080 -0.00099 2.05684 A32 2.14872 0.00017 0.00012 0.00096 0.00108 2.14979 A33 2.07643 -0.00002 0.00009 -0.00021 -0.00012 2.07631 A34 2.10393 -0.00000 -0.00006 0.00009 0.00004 2.10396 A35 2.06497 0.00008 -0.00003 0.00060 0.00056 2.06553 A36 2.11429 -0.00007 0.00009 -0.00069 -0.00060 2.11369 A37 2.09516 0.00002 -0.00010 0.00013 0.00003 2.09518 A38 2.09370 -0.00008 0.00007 -0.00062 -0.00055 2.09315 A39 2.09432 0.00006 0.00003 0.00049 0.00052 2.09485 A40 2.09324 0.00003 0.00003 0.00007 0.00010 2.09334 A41 2.09535 0.00000 0.00000 0.00011 0.00011 2.09546 A42 2.09459 -0.00004 -0.00003 -0.00018 -0.00021 2.09439 A43 2.09544 -0.00003 0.00004 -0.00011 -0.00007 2.09537 A44 2.09692 -0.00002 0.00012 -0.00036 -0.00024 2.09668 A45 2.09082 0.00005 -0.00016 0.00047 0.00031 2.09113 A46 2.10208 -0.00001 0.00001 0.00003 0.00003 2.10211 A47 2.10524 0.00006 0.00018 0.00032 0.00050 2.10574 A48 2.07563 -0.00005 -0.00018 -0.00036 -0.00054 2.07509 D1 -0.00105 -0.00002 -0.00026 -0.00085 -0.00111 -0.00217 D2 -3.14124 -0.00001 -0.00020 -0.00051 -0.00071 3.14124 D3 3.14099 -0.00003 -0.00010 -0.00140 -0.00151 3.13948 D4 0.00080 -0.00002 -0.00004 -0.00106 -0.00110 -0.00030 D5 0.00222 0.00002 0.00070 0.00092 0.00163 0.00384 D6 3.14058 0.00002 0.00078 0.00040 0.00119 -3.14142 D7 -3.13982 0.00003 0.00054 0.00147 0.00202 -3.13781 D8 -0.00146 0.00002 0.00063 0.00095 0.00158 0.00012 D9 -0.00143 0.00002 -0.00051 0.00101 0.00050 -0.00093 D10 -3.13855 0.00003 -0.00035 0.00150 0.00115 -3.13740 D11 3.13875 0.00001 -0.00057 0.00067 0.00010 3.13885 D12 0.00164 0.00002 -0.00042 0.00116 0.00075 0.00239 D13 0.00276 -0.00002 0.00085 -0.00125 -0.00041 0.00235 D14 -3.12804 -0.00000 0.00056 -0.00087 -0.00031 -3.12835 D15 3.13988 -0.00003 0.00069 -0.00174 -0.00105 3.13882 D16 0.00908 -0.00002 0.00040 -0.00136 -0.00095 0.00813 D17 -0.00159 0.00002 -0.00041 0.00132 0.00091 -0.00068 D18 3.12634 0.00002 -0.00117 0.00075 -0.00042 3.12592 D19 3.12920 0.00001 -0.00013 0.00094 0.00081 3.13001 D20 -0.02605 0.00000 -0.00089 0.00037 -0.00052 -0.02657 D21 -0.00090 -0.00002 -0.00037 -0.00115 -0.00152 -0.00242 D22 -3.13934 -0.00001 -0.00045 -0.00065 -0.00110 -3.14044 D23 -3.12929 -0.00002 0.00038 -0.00060 -0.00022 -3.12951 D24 0.01545 -0.00001 0.00030 -0.00009 0.00020 0.01566 D25 -0.10942 0.00003 0.01295 0.00193 0.01488 -0.09454 D26 -3.12753 0.00007 0.01280 0.00335 0.01615 -3.11138 D27 3.01863 0.00003 0.01219 0.00137 0.01356 3.03219 D28 0.00052 0.00006 0.01204 0.00279 0.01483 0.01534 D29 1.65483 -0.00001 -0.01715 0.00418 -0.01298 1.64186 D30 -1.58835 0.00000 -0.01708 0.00351 -0.01358 -1.60193 D31 -1.60408 -0.00004 -0.01692 0.00283 -0.01409 -1.61817 D32 1.43592 -0.00002 -0.01686 0.00216 -0.01469 1.42122 D33 -0.11117 -0.00002 0.00196 -0.00044 0.00152 -0.10965 D34 3.03819 0.00001 0.00151 -0.00027 0.00125 3.03944 D35 3.13692 -0.00004 0.00190 0.00017 0.00207 3.13899 D36 0.00310 -0.00002 0.00145 0.00034 0.00180 0.00490 D37 2.99407 -0.00003 0.01317 0.00179 0.01496 3.00903 D38 -0.16501 0.00008 0.01402 0.00390 0.01793 -0.14708 D39 -0.15531 -0.00006 0.01361 0.00162 0.01523 -0.14008 D40 2.96879 0.00005 0.01446 0.00374 0.01820 2.98699 D41 2.90729 0.00006 0.00065 0.00166 0.00232 2.90961 D42 -0.25621 0.00003 0.00139 -0.00089 0.00050 -0.25571 D43 -0.21672 -0.00005 -0.00020 -0.00047 -0.00067 -0.21740 D44 2.90296 -0.00007 0.00053 -0.00302 -0.00249 2.90048 D45 3.13074 0.00000 0.00067 -0.00103 -0.00036 3.13038 D46 -0.00877 -0.00001 0.00076 -0.00163 -0.00087 -0.00964 D47 0.01012 0.00003 -0.00004 0.00140 0.00136 0.01148 D48 -3.12939 0.00001 0.00005 0.00080 0.00085 -3.12854 D49 -3.11864 -0.00001 -0.00061 0.00041 -0.00020 -3.11883 D50 -0.00090 -0.00001 -0.00027 -0.00027 -0.00054 -0.00143 D51 0.00083 -0.00004 0.00013 -0.00217 -0.00204 -0.00121 D52 3.11857 -0.00005 0.00047 -0.00285 -0.00238 3.11619 D53 -0.01093 -0.00001 0.00001 -0.00059 -0.00058 -0.01151 D54 3.13437 -0.00002 -0.00002 -0.00085 -0.00087 3.13351 D55 3.12852 0.00000 -0.00008 0.00003 -0.00006 3.12846 D56 -0.00936 -0.00000 -0.00011 -0.00023 -0.00034 -0.00970 D57 0.00071 0.00001 -0.00007 0.00053 0.00046 0.00117 D58 -3.13808 0.00001 -0.00015 0.00055 0.00040 -3.13767 D59 3.13859 0.00002 -0.00004 0.00079 0.00074 3.13934 D60 -0.00020 0.00001 -0.00012 0.00080 0.00069 0.00049 D61 0.01019 -0.00003 0.00017 -0.00131 -0.00114 0.00904 D62 -3.12895 -0.00003 0.00005 -0.00142 -0.00137 -3.13031 D63 -3.13421 -0.00002 0.00024 -0.00133 -0.00109 -3.13530 D64 0.00984 -0.00003 0.00013 -0.00144 -0.00131 0.00853 D65 -0.01095 0.00004 -0.00019 0.00214 0.00195 -0.00900 D66 -3.12909 0.00005 -0.00054 0.00281 0.00227 -3.12682 D67 3.12820 0.00004 -0.00008 0.00225 0.00217 3.13037 D68 0.01006 0.00005 -0.00043 0.00292 0.00249 0.01255 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.073229 0.001800 NO RMS Displacement 0.022107 0.001200 NO Predicted change in Energy=-4.130294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219525 -0.510035 0.281649 2 6 0 0.623021 -0.988161 1.527527 3 6 0 1.950456 -0.865084 1.924834 4 6 0 2.874909 -0.265773 1.077908 5 6 0 2.476829 0.216679 -0.170506 6 6 0 1.140344 0.091340 -0.562478 7 1 0 0.848345 0.469500 -1.533746 8 6 0 3.432700 0.882174 -1.097529 9 6 0 4.845117 1.157914 -0.643997 10 6 0 5.922197 0.393832 -0.832830 11 6 0 5.837183 -0.964008 -1.436315 12 6 0 7.097400 -1.695848 -1.776032 13 6 0 7.001575 -3.061222 -2.071173 14 6 0 8.131526 -3.790508 -2.406131 15 6 0 9.374857 -3.163293 -2.464988 16 6 0 9.480928 -1.805364 -2.185970 17 6 0 8.349900 -1.075573 -1.838008 18 1 0 8.451696 -0.017276 -1.638257 19 1 0 10.444042 -1.312520 -2.240980 20 1 0 10.257919 -3.732465 -2.730399 21 1 0 8.046937 -4.848136 -2.625326 22 1 0 6.025968 -3.528170 -2.032124 23 8 0 4.747935 -1.477757 -1.636161 24 1 0 6.889149 0.773674 -0.529789 25 1 0 4.971377 2.140611 -0.195846 26 8 0 3.092535 1.333782 -2.173717 27 1 0 3.910565 -0.181682 1.383412 28 1 0 2.265460 -1.239922 2.891256 29 1 0 -0.097781 -1.457783 2.186667 30 1 0 -0.814264 -0.608312 -0.027329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.412931 1.391073 0.000000 4 C 2.782940 2.407281 1.389629 0.000000 5 C 2.414121 2.787752 2.416139 1.396341 0.000000 6 C 1.386402 2.408541 2.785273 2.413941 1.398407 7 H 2.156516 3.398079 3.867497 3.386491 2.138761 8 C 3.763625 4.275906 3.792708 2.522190 1.488605 9 C 5.003496 5.210302 4.366976 2.978853 2.592085 10 C 5.880434 5.963426 4.996429 3.656769 3.512921 11 C 5.891992 5.997702 5.139431 3.947647 3.779983 12 C 7.276357 7.302870 6.393560 5.293347 5.252156 13 C 7.618433 7.611450 6.804770 5.895814 5.901736 14 C 8.976938 8.927735 8.094503 7.224562 7.282249 15 C 9.919874 9.862353 8.926031 7.949658 8.016960 16 C 9.671639 9.639523 8.630808 7.527465 7.563607 17 C 8.421150 8.428471 7.426719 6.255707 6.240468 18 H 8.467437 8.500174 7.461938 6.208048 6.156953 19 H 10.561647 10.524225 9.470756 8.330815 8.372682 20 H 10.964755 10.885421 9.945201 9.001667 9.093633 21 H 9.409464 9.341313 8.586952 7.839762 7.918624 22 H 6.940999 6.950870 6.273702 5.499518 5.485061 23 O 5.012083 5.221450 4.569676 3.513304 3.190169 24 H 6.840338 6.826490 5.753380 4.447388 4.461826 25 H 5.462053 5.627382 4.759984 3.436323 3.150385 26 O 4.205077 5.018878 4.789309 3.630290 2.374840 27 H 3.865937 3.388085 2.145274 1.083045 2.151500 28 H 3.395384 2.149592 1.083376 2.146770 3.397168 29 H 2.151279 1.083774 2.148284 3.389265 3.871525 30 H 1.083441 2.151197 3.394193 3.866378 3.395939 6 7 8 9 10 6 C 0.000000 7 H 1.082419 0.000000 8 C 2.483262 2.653201 0.000000 9 C 3.856108 4.152078 1.508856 0.000000 10 C 4.799031 5.122595 2.550713 1.334009 0.000000 11 C 4.892611 5.191622 3.050361 2.472755 1.488339 12 C 6.336660 6.618015 4.531731 3.807655 2.576333 13 C 6.824135 7.114567 5.406960 4.948560 3.825695 14 C 8.206364 8.482537 6.754654 6.196166 4.986492 15 C 9.056455 9.314816 7.317443 6.519769 5.218998 16 C 8.706236 8.951083 6.707356 5.713969 4.396819 17 C 7.413929 7.665060 5.344149 4.324076 3.010527 18 H 7.390870 7.619634 5.127545 3.921357 2.686278 19 H 9.557562 9.785355 7.435259 6.324663 5.034045 20 H 10.121835 10.374419 8.399094 7.587313 6.278980 21 H 8.738123 9.016015 7.514107 7.088721 5.933447 22 H 6.255400 6.560299 5.200926 5.027991 4.102581 23 O 4.077937 4.359943 2.754858 2.817906 2.350973 24 H 5.789249 6.131212 3.504446 2.082967 1.082179 25 H 4.360131 4.645641 2.182710 1.087416 2.088311 26 O 2.819717 2.488561 1.215666 2.332920 3.269322 27 H 3.396343 4.279140 2.741389 2.603516 3.047886 28 H 3.868646 4.950857 4.666492 4.990217 5.468975 29 H 3.389769 4.295468 5.359631 6.267916 6.984696 30 H 2.143919 2.489024 4.626400 5.960572 6.858063 11 12 13 14 15 11 C 0.000000 12 C 1.496377 0.000000 13 C 2.481362 1.400192 0.000000 14 C 3.767446 2.419513 1.385945 0.000000 15 C 4.290706 2.795508 2.407899 1.393820 0.000000 16 C 3.814019 2.421002 2.781645 2.410426 1.390350 17 C 2.547067 1.399049 2.411461 2.782323 2.408779 18 H 2.787968 2.161181 3.399393 3.863861 3.381292 19 H 4.689573 3.400461 3.864890 3.393440 2.149116 20 H 5.374190 3.879112 3.389532 2.151760 1.083605 21 H 4.624198 3.399977 2.143113 1.083411 2.151226 22 H 2.639233 2.137979 1.082301 2.154548 3.396404 23 O 1.220793 2.363707 2.788456 4.170174 4.993635 24 H 2.224401 2.773991 4.134601 5.088803 5.042167 25 H 3.453555 4.662121 5.890468 7.074607 7.257481 26 O 3.654681 5.037435 5.882786 7.190535 7.731500 27 H 3.503535 4.736106 5.457128 6.723152 7.318379 28 H 5.617936 6.733430 7.097437 8.305330 9.106713 29 H 6.970912 8.217682 8.432145 9.708599 10.690067 30 H 6.808341 8.175275 8.442831 9.788371 10.783705 16 17 18 19 20 16 C 0.000000 17 C 1.390287 0.000000 18 H 2.134612 1.081784 0.000000 19 H 1.083287 2.145685 2.451606 0.000000 20 H 2.147984 3.390572 4.272920 2.475946 0.000000 21 H 3.392319 3.865733 4.947257 4.288871 2.478750 22 H 3.863739 3.384312 4.285518 4.946929 4.294035 23 O 4.776069 3.629964 3.981313 5.730510 6.053180 24 H 4.013937 2.695356 2.072645 4.462919 6.041241 25 H 6.314060 4.945194 4.341618 6.786512 8.298464 26 O 7.118002 5.792890 5.552719 7.813584 8.793150 27 H 6.812179 5.557363 5.457049 7.556543 8.355861 28 H 8.840867 7.708005 7.764075 9.655792 10.084402 29 H 10.535295 9.365223 9.476216 11.434824 11.687269 30 H 10.586956 9.353009 9.423504 11.495460 11.817790 21 22 23 24 25 21 H 0.000000 22 H 2.485662 0.000000 23 O 4.818850 2.448335 0.000000 24 H 6.110360 4.637666 3.298150 0.000000 25 H 8.012741 6.051376 3.900899 2.378630 0.000000 26 O 7.935122 5.680111 3.306671 4.174985 2.844819 27 H 7.413188 5.228747 3.390991 3.666743 3.002070 28 H 8.767974 6.604329 5.168825 6.093981 5.317912 29 H 10.049190 7.719132 6.172145 7.821491 6.657415 30 H 10.161032 7.702827 5.855112 7.842507 6.407700 26 27 28 29 30 26 O 0.000000 27 H 3.952085 0.000000 28 H 5.741251 2.469784 0.000000 29 H 6.081439 4.282580 2.475645 0.000000 30 H 4.862282 4.949364 4.289728 2.477241 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.620070 -0.878709 0.720625 2 6 0 4.533295 -1.670285 -0.423710 3 6 0 3.510448 -1.457881 -1.342270 4 6 0 2.573911 -0.456117 -1.117690 5 6 0 2.656242 0.341264 0.025626 6 6 0 3.688324 0.123385 0.943710 7 1 0 3.737312 0.749451 1.825340 8 6 0 1.684144 1.436752 0.291850 9 6 0 0.648187 1.786308 -0.747982 10 6 0 -0.603172 1.331774 -0.832116 11 6 0 -1.122747 0.264237 0.065414 12 6 0 -2.579186 -0.077539 0.032002 13 6 0 -2.988712 -1.257873 0.664171 14 6 0 -4.325969 -1.621705 0.678796 15 6 0 -5.278362 -0.803919 0.073066 16 6 0 -4.885556 0.376756 -0.547241 17 6 0 -3.542861 0.736483 -0.573007 18 1 0 -3.259776 1.665955 -1.048612 19 1 0 -5.624401 1.019873 -1.009865 20 1 0 -6.324422 -1.086318 0.087514 21 1 0 -4.630763 -2.540990 1.164383 22 1 0 -2.236433 -1.873842 1.139600 23 8 0 -0.361590 -0.334402 0.808790 24 1 0 -1.259272 1.750340 -1.584077 25 1 0 0.969933 2.566401 -1.433844 26 8 0 1.762822 2.157692 1.267503 27 1 0 1.770932 -0.299932 -1.827492 28 1 0 3.440178 -2.075211 -2.229777 29 1 0 5.262437 -2.453118 -0.597178 30 1 0 5.416090 -1.046519 1.436192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0375057 0.1929133 0.1799994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.1931954510 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.45D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000077 -0.000494 0.000634 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.575414776 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0041 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 0.000051661 0.000036055 0.000016857 2 6 -0.000015175 -0.000012803 -0.000053171 3 6 0.000038946 0.000013928 0.000043367 4 6 0.000020145 -0.000064377 0.000054661 5 6 -0.000055020 0.000006354 -0.000026582 6 6 -0.000004206 -0.000064468 0.000016308 7 1 -0.000008417 0.000005188 -0.000013493 8 6 -0.000011989 0.000082834 -0.000139108 9 6 0.000032256 0.000101763 0.000064760 10 6 -0.000175156 -0.000139176 -0.000099789 11 6 0.000159020 0.000118510 -0.000011322 12 6 -0.000045759 0.000082771 -0.000057508 13 6 0.000033945 -0.000062621 0.000022502 14 6 -0.000027305 0.000028982 -0.000000676 15 6 0.000011827 -0.000005470 0.000026704 16 6 -0.000026489 -0.000027091 -0.000039537 17 6 -0.000059823 -0.000048275 0.000057945 18 1 -0.000008439 0.000040006 0.000021046 19 1 0.000000681 -0.000002329 0.000007030 20 1 0.000010547 -0.000006557 -0.000008678 21 1 0.000000441 0.000008040 -0.000008928 22 1 0.000034059 0.000016314 0.000007243 23 8 -0.000040075 -0.000001472 0.000062052 24 1 0.000055146 -0.000018722 -0.000002149 25 1 0.000035637 -0.000060987 0.000003750 26 8 0.000020140 -0.000044168 0.000069890 27 1 -0.000016113 -0.000002620 0.000012064 28 1 -0.000006964 0.000008536 -0.000005413 29 1 0.000007811 0.000012944 -0.000012189 30 1 -0.000011331 -0.000001091 -0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175156 RMS 0.000050258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160758 RMS 0.000031407 Search for a local minimum. Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 DE= -4.74D-06 DEPred=-4.13D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.5000D-01 1.6071D-01 Trust test= 1.15D+00 RLast= 5.36D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00434 0.00875 0.00936 0.01734 Eigenvalues --- 0.01743 0.01924 0.02034 0.02104 0.02118 Eigenvalues --- 0.02142 0.02151 0.02158 0.02177 0.02181 Eigenvalues --- 0.02183 0.02189 0.02191 0.02193 0.02201 Eigenvalues --- 0.02204 0.02217 0.02224 0.02282 0.03728 Eigenvalues --- 0.04209 0.04501 0.13761 0.15692 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16011 0.16026 0.16059 0.16157 0.19247 Eigenvalues --- 0.21714 0.21998 0.22024 0.22057 0.22963 Eigenvalues --- 0.23027 0.23597 0.24213 0.24721 0.25054 Eigenvalues --- 0.25646 0.26588 0.28645 0.30232 0.31935 Eigenvalues --- 0.32873 0.33582 0.34933 0.35115 0.35257 Eigenvalues --- 0.35310 0.35420 0.35590 0.35752 0.35793 Eigenvalues --- 0.35845 0.35977 0.36045 0.36482 0.40708 Eigenvalues --- 0.42071 0.42495 0.42912 0.43625 0.45971 Eigenvalues --- 0.46252 0.46632 0.46804 0.46947 0.48653 Eigenvalues --- 0.54645 0.59707 0.85456 0.98141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-1.53750060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93026 0.28874 -0.09197 -0.08145 -0.04558 Iteration 1 RMS(Cart)= 0.00616556 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00003 0.00011 -0.00019 -0.00008 2.63446 R2 2.61992 -0.00006 0.00019 -0.00025 -0.00006 2.61986 R3 2.04741 0.00001 0.00004 -0.00000 0.00003 2.04744 R4 2.62875 0.00002 0.00002 0.00001 0.00003 2.62877 R5 2.04804 -0.00002 -0.00011 0.00004 -0.00007 2.04796 R6 2.62602 -0.00002 0.00013 -0.00014 -0.00001 2.62601 R7 2.04728 -0.00001 -0.00005 0.00002 -0.00004 2.04725 R8 2.63870 0.00009 -0.00014 0.00027 0.00013 2.63883 R9 2.04666 -0.00001 -0.00001 -0.00002 -0.00003 2.04663 R10 2.64261 -0.00002 0.00011 -0.00019 -0.00008 2.64253 R11 2.81306 0.00004 -0.00018 0.00020 0.00002 2.81307 R12 2.04547 0.00002 0.00001 0.00003 0.00004 2.04551 R13 2.85132 0.00001 -0.00039 0.00035 -0.00004 2.85129 R14 2.29728 -0.00008 0.00020 -0.00021 -0.00002 2.29726 R15 2.52091 -0.00005 0.00001 -0.00002 -0.00001 2.52090 R16 2.05492 -0.00005 -0.00008 -0.00006 -0.00014 2.05477 R17 2.81255 -0.00016 0.00017 -0.00056 -0.00039 2.81216 R18 2.04502 0.00004 0.00013 -0.00008 0.00005 2.04507 R19 2.82774 -0.00008 0.00004 -0.00019 -0.00016 2.82759 R20 2.30697 0.00003 -0.00010 0.00019 0.00009 2.30705 R21 2.64598 0.00002 -0.00004 0.00008 0.00004 2.64602 R22 2.64382 -0.00008 -0.00013 -0.00001 -0.00014 2.64368 R23 2.61906 -0.00003 0.00009 -0.00019 -0.00011 2.61895 R24 2.04525 -0.00004 -0.00011 -0.00000 -0.00011 2.04514 R25 2.63394 -0.00001 0.00006 -0.00006 -0.00001 2.63393 R26 2.04735 -0.00001 -0.00007 0.00004 -0.00004 2.04731 R27 2.62738 -0.00001 -0.00002 -0.00005 -0.00007 2.62731 R28 2.04772 0.00001 0.00001 0.00003 0.00004 2.04776 R29 2.62726 0.00002 -0.00015 0.00015 0.00000 2.62726 R30 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R31 2.04428 0.00004 0.00006 0.00001 0.00007 2.04435 A1 2.09514 0.00002 -0.00004 0.00010 0.00005 2.09519 A2 2.09428 -0.00000 0.00005 -0.00007 -0.00001 2.09427 A3 2.09376 -0.00001 -0.00001 -0.00003 -0.00004 2.09372 A4 2.09564 0.00002 -0.00003 0.00011 0.00008 2.09571 A5 2.09397 -0.00002 0.00000 -0.00008 -0.00008 2.09389 A6 2.09358 -0.00001 0.00003 -0.00002 0.00001 2.09358 A7 2.09313 -0.00003 0.00005 -0.00017 -0.00013 2.09301 A8 2.09628 0.00001 0.00003 0.00003 0.00006 2.09633 A9 2.09377 0.00002 -0.00008 0.00015 0.00007 2.09383 A10 2.09931 -0.00001 0.00001 0.00003 0.00003 2.09935 A11 2.09176 -0.00001 -0.00010 -0.00003 -0.00014 2.09162 A12 2.09207 0.00002 0.00010 0.00001 0.00011 2.09218 A13 2.08530 -0.00000 0.00003 -0.00001 0.00002 2.08531 A14 2.12725 0.00002 -0.00018 0.00017 -0.00001 2.12724 A15 2.07055 -0.00002 0.00015 -0.00016 -0.00001 2.07054 A16 2.09784 -0.00000 -0.00001 -0.00005 -0.00005 2.09779 A17 2.11614 -0.00000 -0.00003 0.00005 0.00002 2.11616 A18 2.06920 0.00001 0.00003 -0.00000 0.00003 2.06923 A19 2.08932 -0.00002 0.00047 -0.00022 0.00025 2.08957 A20 2.13850 0.00000 -0.00006 0.00012 0.00005 2.13855 A21 2.04895 0.00002 -0.00029 0.00011 -0.00018 2.04876 A22 2.22506 -0.00013 -0.00004 -0.00055 -0.00058 2.22447 A23 1.97982 0.00011 0.00009 0.00060 0.00068 1.98050 A24 2.07396 0.00002 0.00002 -0.00013 -0.00012 2.07385 A25 2.13392 0.00004 -0.00012 0.00031 0.00019 2.13411 A26 2.07231 0.00002 0.00001 0.00008 0.00009 2.07240 A27 2.07694 -0.00006 0.00011 -0.00039 -0.00028 2.07666 A28 2.08305 -0.00003 -0.00040 0.00047 0.00007 2.08312 A29 2.09587 -0.00003 0.00013 -0.00031 -0.00018 2.09569 A30 2.10418 0.00006 0.00028 -0.00017 0.00011 2.10428 A31 2.05684 0.00006 0.00009 -0.00001 0.00008 2.05692 A32 2.14979 -0.00006 -0.00019 0.00017 -0.00002 2.14977 A33 2.07631 -0.00000 0.00011 -0.00015 -0.00004 2.07627 A34 2.10396 0.00001 -0.00007 0.00012 0.00006 2.10402 A35 2.06553 -0.00001 -0.00005 0.00001 -0.00003 2.06550 A36 2.11369 -0.00000 0.00011 -0.00014 -0.00003 2.11366 A37 2.09518 0.00000 -0.00007 0.00007 0.00000 2.09519 A38 2.09315 0.00000 0.00010 -0.00010 -0.00000 2.09315 A39 2.09485 -0.00000 -0.00002 0.00003 0.00000 2.09485 A40 2.09334 -0.00002 0.00003 -0.00010 -0.00008 2.09326 A41 2.09546 0.00001 -0.00002 0.00005 0.00003 2.09549 A42 2.09439 0.00001 -0.00001 0.00005 0.00004 2.09443 A43 2.09537 0.00002 0.00002 0.00007 0.00009 2.09545 A44 2.09668 -0.00001 0.00007 -0.00013 -0.00005 2.09663 A45 2.09113 -0.00001 -0.00009 0.00006 -0.00003 2.09110 A46 2.10211 -0.00001 -0.00002 -0.00001 -0.00002 2.10209 A47 2.10574 -0.00001 -0.00003 0.00003 0.00000 2.10574 A48 2.07509 0.00002 0.00005 -0.00003 0.00002 2.07510 D1 -0.00217 0.00000 -0.00015 0.00017 0.00002 -0.00215 D2 3.14124 -0.00000 -0.00005 -0.00019 -0.00023 3.14100 D3 3.13948 0.00000 -0.00006 -0.00007 -0.00013 3.13936 D4 -0.00030 -0.00001 0.00005 -0.00042 -0.00038 -0.00067 D5 0.00384 -0.00001 0.00030 -0.00026 0.00005 0.00389 D6 -3.14142 0.00000 0.00036 -0.00005 0.00031 -3.14111 D7 -3.13781 -0.00000 0.00021 -0.00002 0.00019 -3.13762 D8 0.00012 0.00000 0.00026 0.00018 0.00045 0.00056 D9 -0.00093 -0.00001 -0.00023 -0.00015 -0.00038 -0.00131 D10 -3.13740 -0.00001 -0.00025 -0.00004 -0.00028 -3.13768 D11 3.13885 0.00000 -0.00034 0.00021 -0.00013 3.13872 D12 0.00239 0.00000 -0.00035 0.00032 -0.00003 0.00235 D13 0.00235 0.00001 0.00047 0.00022 0.00068 0.00303 D14 -3.12835 -0.00000 0.00045 -0.00040 0.00005 -3.12830 D15 3.13882 0.00001 0.00048 0.00011 0.00059 3.13941 D16 0.00813 -0.00000 0.00046 -0.00051 -0.00005 0.00808 D17 -0.00068 -0.00001 -0.00032 -0.00030 -0.00062 -0.00130 D18 3.12592 -0.00001 -0.00044 -0.00016 -0.00060 3.12532 D19 3.13001 -0.00000 -0.00030 0.00031 0.00001 3.13002 D20 -0.02657 0.00001 -0.00042 0.00045 0.00003 -0.02654 D21 -0.00242 0.00001 -0.00007 0.00032 0.00025 -0.00216 D22 -3.14044 0.00000 -0.00013 0.00013 0.00000 -3.14044 D23 -3.12951 0.00001 0.00006 0.00018 0.00024 -3.12927 D24 0.01566 -0.00000 -0.00000 -0.00001 -0.00001 0.01564 D25 -0.09454 0.00004 0.00672 -0.00001 0.00671 -0.08783 D26 -3.11138 -0.00001 0.00560 -0.00006 0.00555 -3.10583 D27 3.03219 0.00004 0.00659 0.00014 0.00673 3.03892 D28 0.01534 -0.00000 0.00548 0.00009 0.00556 0.02091 D29 1.64186 -0.00003 -0.00479 0.00047 -0.00432 1.63754 D30 -1.60193 -0.00003 -0.00408 -0.00047 -0.00455 -1.60648 D31 -1.61817 0.00001 -0.00372 0.00052 -0.00320 -1.62137 D32 1.42122 0.00001 -0.00301 -0.00042 -0.00343 1.41780 D33 -0.10965 -0.00003 0.00052 -0.00099 -0.00048 -0.11013 D34 3.03944 -0.00001 0.00088 -0.00095 -0.00007 3.03937 D35 3.13899 -0.00003 -0.00023 -0.00005 -0.00028 3.13871 D36 0.00490 -0.00002 0.00013 -0.00001 0.00012 0.00502 D37 3.00903 0.00002 0.00175 0.00032 0.00207 3.01110 D38 -0.14708 -0.00002 0.00179 -0.00019 0.00160 -0.14548 D39 -0.14008 0.00000 0.00138 0.00029 0.00166 -0.13842 D40 2.98699 -0.00003 0.00142 -0.00023 0.00120 2.98819 D41 2.90961 -0.00002 0.00047 -0.00012 0.00035 2.90996 D42 -0.25571 0.00000 0.00100 0.00044 0.00145 -0.25426 D43 -0.21740 0.00002 0.00043 0.00040 0.00082 -0.21657 D44 2.90048 0.00004 0.00096 0.00096 0.00192 2.90240 D45 3.13038 0.00000 0.00044 -0.00011 0.00033 3.13071 D46 -0.00964 0.00001 0.00050 0.00001 0.00050 -0.00913 D47 0.01148 -0.00002 -0.00007 -0.00065 -0.00072 0.01076 D48 -3.12854 -0.00001 -0.00001 -0.00054 -0.00055 -3.12908 D49 -3.11883 -0.00000 -0.00041 -0.00003 -0.00044 -3.11927 D50 -0.00143 -0.00001 -0.00010 -0.00050 -0.00059 -0.00203 D51 -0.00121 0.00002 0.00013 0.00055 0.00067 -0.00054 D52 3.11619 0.00002 0.00044 0.00007 0.00052 3.11670 D53 -0.01151 0.00001 0.00003 0.00041 0.00044 -0.01107 D54 3.13351 0.00001 0.00003 0.00033 0.00036 3.13386 D55 3.12846 0.00001 -0.00003 0.00029 0.00026 3.12872 D56 -0.00970 0.00000 -0.00003 0.00021 0.00018 -0.00952 D57 0.00117 -0.00000 -0.00005 -0.00005 -0.00010 0.00107 D58 -3.13767 -0.00000 -0.00015 0.00014 -0.00001 -3.13768 D59 3.13934 -0.00000 -0.00004 0.00002 -0.00002 3.13932 D60 0.00049 0.00000 -0.00015 0.00022 0.00007 0.00057 D61 0.00904 0.00000 0.00010 -0.00005 0.00005 0.00910 D62 -3.13031 -0.00001 0.00013 -0.00044 -0.00031 -3.13063 D63 -3.13530 0.00000 0.00021 -0.00025 -0.00004 -3.13533 D64 0.00853 -0.00001 0.00023 -0.00064 -0.00041 0.00813 D65 -0.00900 -0.00001 -0.00014 -0.00020 -0.00035 -0.00934 D66 -3.12682 -0.00001 -0.00045 0.00026 -0.00019 -3.12701 D67 3.13037 -0.00000 -0.00017 0.00019 0.00002 3.13039 D68 0.01255 0.00000 -0.00048 0.00065 0.00017 0.01272 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.026772 0.001800 NO RMS Displacement 0.006164 0.001200 NO Predicted change in Energy=-7.273545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224808 -0.518994 0.278389 2 6 0 0.628638 -0.994619 1.525070 3 6 0 1.954836 -0.865045 1.924482 4 6 0 2.877763 -0.262076 1.078500 5 6 0 2.479204 0.218253 -0.170656 6 6 0 1.143973 0.086400 -0.564610 7 1 0 0.851579 0.462977 -1.536397 8 6 0 3.433250 0.888186 -1.096377 9 6 0 4.846236 1.163115 -0.644190 10 6 0 5.922258 0.397905 -0.834431 11 6 0 5.835265 -0.959850 -1.437313 12 6 0 7.094288 -1.693973 -1.776164 13 6 0 6.996278 -3.059230 -2.071226 14 6 0 8.125137 -3.790632 -2.405016 15 6 0 9.369765 -3.165853 -2.462287 16 6 0 9.478055 -1.808203 -2.182952 17 6 0 8.348057 -1.076242 -1.836198 18 1 0 8.451713 -0.018170 -1.636000 19 1 0 10.442238 -1.317283 -2.236445 20 1 0 10.252054 -3.736687 -2.726791 21 1 0 8.038737 -4.848039 -2.624466 22 1 0 6.019811 -3.524320 -2.033193 23 8 0 4.745123 -1.471901 -1.636922 24 1 0 6.890063 0.776631 -0.532619 25 1 0 4.974238 2.145609 -0.196276 26 8 0 3.091462 1.342977 -2.170697 27 1 0 3.912497 -0.172969 1.385641 28 1 0 2.270051 -1.237708 2.891655 29 1 0 -0.091016 -1.467168 2.183308 30 1 0 -0.808009 -0.622479 -0.032195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394099 0.000000 3 C 2.412959 1.391086 0.000000 4 C 2.782868 2.407199 1.389623 0.000000 5 C 2.414017 2.787676 2.416216 1.396408 0.000000 6 C 1.386368 2.408513 2.785378 2.413974 1.398366 7 H 2.156516 3.398069 3.867623 3.386563 2.138762 8 C 3.763541 4.275837 3.792771 2.522252 1.488614 9 C 5.003823 5.210531 4.367116 2.978878 2.592265 10 C 5.877075 5.960603 4.994705 3.655658 3.511053 11 C 5.883470 5.990483 5.135015 3.945000 3.775645 12 C 7.265778 7.293276 6.387164 5.289473 5.247215 13 C 7.604361 7.598869 6.796784 5.891266 5.895594 14 C 8.962114 8.914077 8.085557 7.219455 7.275994 15 C 9.906937 9.849902 8.917321 7.944506 8.011465 16 C 9.661410 9.629306 8.623189 7.522728 7.559086 17 C 8.412442 8.419870 7.420282 6.251596 6.236440 18 H 8.461541 8.493899 7.456785 6.204589 6.154185 19 H 10.552608 10.514745 9.463288 8.326080 8.368708 20 H 10.951270 10.872322 9.936020 8.996295 9.088046 21 H 9.392800 9.326149 8.577355 7.834454 7.911821 22 H 6.925133 6.937245 6.265697 5.495211 5.478303 23 O 5.000970 5.212623 4.564819 3.510588 3.184485 24 H 6.838275 6.824723 5.752296 4.446703 4.460771 25 H 5.466490 5.631013 4.762189 3.437617 3.152864 26 O 4.205077 5.018820 4.789340 3.630309 2.374875 27 H 3.865849 3.387960 2.145169 1.083028 2.151614 28 H 3.395398 2.149624 1.083356 2.146789 3.397251 29 H 2.151162 1.083735 2.148268 3.389173 3.871411 30 H 1.083459 2.151167 3.394222 3.866322 3.395846 6 7 8 9 10 6 C 0.000000 7 H 1.082439 0.000000 8 C 2.483229 2.653195 0.000000 9 C 3.856474 4.152530 1.508836 0.000000 10 C 4.796024 5.119451 2.550324 1.334003 0.000000 11 C 4.885128 5.183761 3.049778 2.472692 1.488130 12 C 6.328020 6.609186 4.531319 3.807632 2.576134 13 C 6.812808 7.102768 5.406255 4.948466 3.825567 14 C 8.194823 8.470675 6.754086 6.196073 4.986306 15 C 9.046655 9.305115 7.317318 6.519797 5.218772 16 C 8.698590 8.943846 6.707520 5.714042 4.396489 17 C 7.407260 7.658737 5.344309 4.324160 3.010174 18 H 7.386601 7.616000 5.128123 3.921555 2.685847 19 H 9.551078 9.779577 7.435709 6.324784 5.033660 20 H 10.111783 10.364513 8.399034 7.587368 6.278774 21 H 8.725220 9.002557 7.513311 7.088550 5.933265 22 H 6.242422 6.546447 5.199820 5.027789 4.102487 23 O 4.067731 4.348970 2.753762 2.817632 2.350705 24 H 5.787485 6.129374 3.504258 2.083038 1.082206 25 H 4.364280 4.650107 2.183103 1.087339 2.088170 26 O 2.819790 2.488737 1.215656 2.332767 3.269889 27 H 3.396391 4.279246 2.741558 2.603306 3.048567 28 H 3.868732 4.950964 4.666567 4.990279 5.467867 29 H 3.389665 4.295365 5.359522 6.268141 6.981742 30 H 2.143878 2.488991 4.626324 5.960987 6.854288 11 12 13 14 15 11 C 0.000000 12 C 1.496294 0.000000 13 C 2.481370 1.400212 0.000000 14 C 3.767398 2.419521 1.385889 0.000000 15 C 4.290654 2.795530 2.407849 1.393817 0.000000 16 C 3.813869 2.420923 2.781505 2.410336 1.390312 17 C 2.546916 1.398976 2.411387 2.782294 2.408806 18 H 2.787837 2.161149 3.399376 3.863871 3.381342 19 H 4.689410 3.400371 3.864753 3.393350 2.149049 20 H 5.374160 3.879156 3.389511 2.151795 1.083627 21 H 4.624137 3.399961 2.143043 1.083390 2.151207 22 H 2.639250 2.137928 1.082240 2.154431 3.396293 23 O 1.220840 2.363743 2.788536 4.170249 4.993798 24 H 2.224057 2.773445 4.134298 5.088336 5.041400 25 H 3.453319 4.661872 5.890198 7.074295 7.257209 26 O 3.656408 5.039974 5.885313 7.193520 7.735092 27 H 3.505037 4.736482 5.458034 6.723310 7.317491 28 H 5.614973 6.728297 7.091217 8.297842 9.098812 29 H 6.963266 8.207159 8.418163 9.693110 10.675835 30 H 6.798623 8.163077 8.426287 9.770802 10.768527 16 17 18 19 20 16 C 0.000000 17 C 1.390288 0.000000 18 H 2.134655 1.081822 0.000000 19 H 1.083288 2.145668 2.451615 0.000000 20 H 2.147995 3.390623 4.272987 2.475908 0.000000 21 H 3.392223 3.865683 4.947247 4.288778 2.478779 22 H 3.863539 3.384173 4.285440 4.946735 4.293955 23 O 4.776180 3.630068 3.981475 5.730659 6.053376 24 H 4.012813 2.694105 2.070727 4.461552 6.040481 25 H 6.313785 4.944929 4.341380 6.786232 8.298208 26 O 7.121703 5.796232 5.556160 7.817622 8.796948 27 H 6.810601 5.556109 5.455159 7.554236 8.354769 28 H 8.833597 7.702001 7.758858 9.648232 10.075922 29 H 10.523671 9.355598 9.469157 11.423928 11.672142 30 H 10.575198 9.343120 9.416997 11.485188 11.801870 21 22 23 24 25 21 H 0.000000 22 H 2.485537 0.000000 23 O 4.818864 2.448324 0.000000 24 H 6.110007 4.637590 3.297900 0.000000 25 H 8.012389 6.051082 3.900556 2.378574 0.000000 26 O 7.937891 5.681965 3.308028 4.175334 2.843836 27 H 7.413710 5.230751 3.393579 3.667064 3.000927 28 H 8.760127 6.598744 5.166124 6.093252 5.319284 29 H 10.031843 7.704088 6.162988 7.819614 6.661185 30 H 10.141013 7.683997 5.842426 7.840169 6.412770 26 27 28 29 30 26 O 0.000000 27 H 3.952181 0.000000 28 H 5.741260 2.469691 0.000000 29 H 6.081320 4.282445 2.475690 0.000000 30 H 4.862313 4.949292 4.289739 2.477102 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.610902 -0.888454 0.721823 2 6 0 4.524586 -1.675563 -0.425573 3 6 0 3.505474 -1.455926 -1.346601 4 6 0 2.571955 -0.451576 -1.121051 5 6 0 2.654089 0.341647 0.025251 6 6 0 3.682454 0.116478 0.945680 7 1 0 3.731349 0.739369 1.829587 8 6 0 1.685648 1.440193 0.292252 9 6 0 0.648565 1.791946 -0.745686 10 6 0 -0.602765 1.337156 -0.828774 11 6 0 -1.120598 0.267454 0.066835 12 6 0 -2.576434 -0.076485 0.033036 13 6 0 -2.984236 -1.258302 0.663592 14 6 0 -4.320837 -1.624352 0.677432 15 6 0 -5.274374 -0.807638 0.072063 16 6 0 -4.883238 0.374224 -0.546953 17 6 0 -3.541143 0.736244 -0.571895 18 1 0 -3.259410 1.666580 -1.046702 19 1 0 -5.622940 1.016377 -1.009548 20 1 0 -6.319997 -1.091768 0.085877 21 1 0 -4.624256 -2.544577 1.162054 22 1 0 -2.231133 -1.873530 1.138537 23 8 0 -0.358205 -0.331568 0.808713 24 1 0 -1.260271 1.756960 -1.578854 25 1 0 0.968799 2.573552 -1.430410 26 8 0 1.767543 2.161151 1.267614 27 1 0 1.771832 -0.289800 -1.832797 28 1 0 3.435715 -2.069626 -2.236638 29 1 0 5.251335 -2.460437 -0.599619 30 1 0 5.403973 -1.062044 1.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342889 0.1932937 0.1802588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.4150386287 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.47D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000729 -0.000071 0.000126 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -767.575415260 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0041 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 0.000016073 0.000009561 -0.000008090 2 6 -0.000009586 0.000000802 -0.000016136 3 6 0.000021616 0.000009612 -0.000012446 4 6 -0.000008769 -0.000016973 0.000036279 5 6 -0.000022007 -0.000001438 0.000002236 6 6 -0.000004172 -0.000006807 0.000015549 7 1 -0.000002073 -0.000004320 -0.000001676 8 6 -0.000027530 0.000024717 -0.000080716 9 6 0.000036709 0.000067905 0.000043925 10 6 -0.000070466 -0.000078036 -0.000042378 11 6 0.000065827 0.000055426 -0.000010772 12 6 -0.000045402 0.000030273 0.000015109 13 6 0.000013839 -0.000021418 -0.000012033 14 6 -0.000003898 0.000011653 0.000002480 15 6 0.000012340 -0.000016065 0.000001670 16 6 0.000016525 -0.000003963 -0.000006300 17 6 -0.000020779 0.000000430 0.000007809 18 1 0.000002163 0.000005094 0.000006782 19 1 -0.000000284 0.000002005 0.000000838 20 1 -0.000001387 0.000002538 -0.000001436 21 1 -0.000000431 -0.000007584 -0.000005625 22 1 -0.000005693 0.000000583 0.000005560 23 8 0.000006023 -0.000021439 0.000001130 24 1 0.000017295 0.000005141 0.000003194 25 1 0.000009951 -0.000014946 -0.000001966 26 8 0.000014306 -0.000030075 0.000045350 27 1 0.000002045 0.000000922 0.000003644 28 1 -0.000002433 -0.000000219 0.000002184 29 1 -0.000006341 -0.000004605 0.000005823 30 1 -0.000003457 0.000001224 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080716 RMS 0.000023625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081715 RMS 0.000013630 Search for a local minimum. Step number 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 18 DE= -4.85D-07 DEPred=-7.27D-07 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.54D-02 DXMaxT set to 1.50D-01 ITU= 0 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00446 0.00873 0.00960 0.01736 Eigenvalues --- 0.01760 0.01931 0.02071 0.02103 0.02119 Eigenvalues --- 0.02141 0.02150 0.02159 0.02178 0.02181 Eigenvalues --- 0.02184 0.02190 0.02191 0.02193 0.02201 Eigenvalues --- 0.02205 0.02217 0.02224 0.02276 0.04077 Eigenvalues --- 0.04216 0.04532 0.13714 0.15569 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16013 0.16027 0.16061 0.16193 0.19121 Eigenvalues --- 0.21571 0.21997 0.22013 0.22043 0.22865 Eigenvalues --- 0.23499 0.23630 0.24152 0.24738 0.25073 Eigenvalues --- 0.26349 0.26602 0.28792 0.29606 0.32100 Eigenvalues --- 0.33055 0.33669 0.34898 0.35118 0.35269 Eigenvalues --- 0.35326 0.35418 0.35593 0.35753 0.35786 Eigenvalues --- 0.35842 0.35976 0.36081 0.36471 0.40679 Eigenvalues --- 0.42093 0.42492 0.42854 0.43439 0.45999 Eigenvalues --- 0.46325 0.46631 0.46782 0.46940 0.48281 Eigenvalues --- 0.54855 0.59839 0.85159 0.98056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-2.34528918D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90121 0.17754 -0.04216 -0.02983 0.00121 RFO-DIIS coefs: -0.00798 Iteration 1 RMS(Cart)= 0.00212083 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00001 0.00000 -0.00004 -0.00004 2.63443 R2 2.61986 -0.00002 0.00010 -0.00011 -0.00001 2.61985 R3 2.04744 0.00000 -0.00002 0.00003 0.00001 2.04745 R4 2.62877 0.00001 0.00001 0.00003 0.00004 2.62881 R5 2.04796 0.00001 0.00002 -0.00001 0.00001 2.04798 R6 2.62601 -0.00002 0.00002 -0.00004 -0.00002 2.62598 R7 2.04725 0.00000 0.00001 -0.00001 -0.00001 2.04724 R8 2.63883 0.00003 -0.00007 0.00012 0.00005 2.63888 R9 2.04663 0.00000 0.00003 -0.00002 0.00001 2.04664 R10 2.64253 -0.00000 -0.00002 -0.00001 -0.00003 2.64250 R11 2.81307 0.00003 -0.00004 0.00012 0.00008 2.81315 R12 2.04551 0.00000 -0.00002 0.00003 0.00000 2.04552 R13 2.85129 0.00003 -0.00001 0.00011 0.00011 2.85139 R14 2.29726 -0.00006 0.00000 -0.00008 -0.00007 2.29718 R15 2.52090 0.00001 0.00003 -0.00003 0.00000 2.52090 R16 2.05477 -0.00001 0.00004 -0.00008 -0.00004 2.05473 R17 2.81216 -0.00004 0.00015 -0.00028 -0.00013 2.81202 R18 2.04507 0.00002 -0.00004 0.00008 0.00004 2.04512 R19 2.82759 -0.00003 0.00004 -0.00015 -0.00011 2.82748 R20 2.30705 0.00000 0.00008 -0.00003 0.00005 2.30710 R21 2.64602 0.00002 -0.00000 0.00005 0.00004 2.64606 R22 2.64368 -0.00000 0.00004 -0.00006 -0.00002 2.64367 R23 2.61895 0.00000 -0.00000 -0.00003 -0.00003 2.61892 R24 2.04514 0.00001 0.00003 -0.00003 -0.00000 2.04513 R25 2.63393 0.00000 0.00004 -0.00002 0.00002 2.63395 R26 2.04731 0.00001 0.00001 0.00001 0.00001 2.04732 R27 2.62731 0.00001 -0.00001 0.00000 -0.00001 2.62730 R28 2.04776 -0.00000 -0.00002 0.00002 -0.00000 2.04776 R29 2.62726 0.00002 -0.00001 0.00005 0.00003 2.62730 R30 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R31 2.04435 0.00001 -0.00004 0.00005 0.00002 2.04436 A1 2.09519 0.00000 0.00000 0.00000 0.00000 2.09520 A2 2.09427 -0.00000 -0.00003 0.00002 -0.00001 2.09426 A3 2.09372 -0.00000 0.00003 -0.00002 0.00001 2.09373 A4 2.09571 -0.00000 -0.00001 0.00002 0.00001 2.09572 A5 2.09389 0.00000 -0.00001 -0.00000 -0.00001 2.09387 A6 2.09358 -0.00000 0.00002 -0.00002 0.00000 2.09359 A7 2.09301 0.00000 -0.00001 -0.00000 -0.00001 2.09300 A8 2.09633 -0.00000 0.00002 -0.00003 -0.00001 2.09632 A9 2.09383 0.00000 -0.00001 0.00003 0.00002 2.09385 A10 2.09935 -0.00001 0.00003 -0.00004 -0.00001 2.09933 A11 2.09162 0.00000 -0.00002 0.00001 -0.00001 2.09161 A12 2.09218 0.00001 -0.00001 0.00003 0.00002 2.09220 A13 2.08531 -0.00001 0.00001 -0.00001 0.00000 2.08531 A14 2.12724 0.00002 -0.00010 0.00012 0.00002 2.12726 A15 2.07054 -0.00002 0.00009 -0.00011 -0.00002 2.07052 A16 2.09779 0.00001 -0.00002 0.00003 0.00001 2.09780 A17 2.11616 -0.00001 0.00005 -0.00006 -0.00001 2.11615 A18 2.06923 -0.00000 -0.00003 0.00003 0.00000 2.06923 A19 2.08957 0.00001 0.00000 -0.00008 -0.00008 2.08949 A20 2.13855 -0.00001 -0.00003 0.00001 -0.00002 2.13853 A21 2.04876 0.00000 0.00005 0.00006 0.00012 2.04888 A22 2.22447 -0.00001 -0.00008 -0.00015 -0.00024 2.22424 A23 1.98050 0.00002 0.00014 0.00015 0.00029 1.98080 A24 2.07385 -0.00001 -0.00004 -0.00001 -0.00005 2.07380 A25 2.13411 0.00008 0.00007 0.00023 0.00031 2.13441 A26 2.07240 -0.00004 0.00002 -0.00010 -0.00009 2.07231 A27 2.07666 -0.00004 -0.00009 -0.00013 -0.00022 2.07644 A28 2.08312 -0.00000 -0.00005 0.00005 -0.00000 2.08312 A29 2.09569 0.00002 0.00005 0.00000 0.00006 2.09574 A30 2.10428 -0.00002 -0.00000 -0.00005 -0.00006 2.10423 A31 2.05692 0.00001 -0.00003 0.00008 0.00005 2.05697 A32 2.14977 -0.00000 0.00001 -0.00002 -0.00001 2.14976 A33 2.07627 -0.00001 0.00002 -0.00005 -0.00004 2.07624 A34 2.10402 0.00001 -0.00001 0.00004 0.00002 2.10404 A35 2.06550 -0.00001 0.00004 -0.00007 -0.00003 2.06547 A36 2.11366 0.00000 -0.00003 0.00003 0.00001 2.11367 A37 2.09519 0.00000 -0.00001 0.00002 0.00002 2.09520 A38 2.09315 -0.00000 -0.00002 0.00001 -0.00001 2.09314 A39 2.09485 -0.00000 0.00003 -0.00003 -0.00000 2.09484 A40 2.09326 -0.00001 0.00002 -0.00005 -0.00003 2.09323 A41 2.09549 0.00000 -0.00000 0.00003 0.00002 2.09552 A42 2.09443 0.00000 -0.00002 0.00003 0.00001 2.09444 A43 2.09545 0.00000 -0.00001 0.00003 0.00002 2.09547 A44 2.09663 0.00000 -0.00002 0.00001 -0.00001 2.09662 A45 2.09110 -0.00000 0.00003 -0.00004 -0.00001 2.09109 A46 2.10209 0.00000 -0.00000 0.00002 0.00001 2.10210 A47 2.10574 -0.00000 -0.00000 -0.00001 -0.00001 2.10574 A48 2.07510 -0.00000 0.00001 -0.00001 -0.00001 2.07510 D1 -0.00215 0.00000 -0.00013 0.00014 0.00001 -0.00215 D2 3.14100 -0.00000 -0.00003 -0.00000 -0.00003 3.14097 D3 3.13936 0.00000 -0.00015 0.00012 -0.00002 3.13933 D4 -0.00067 -0.00000 -0.00005 -0.00002 -0.00006 -0.00074 D5 0.00389 -0.00000 0.00016 -0.00017 -0.00001 0.00387 D6 -3.14111 -0.00000 0.00009 -0.00012 -0.00003 -3.14114 D7 -3.13762 -0.00000 0.00017 -0.00016 0.00002 -3.13760 D8 0.00056 -0.00000 0.00011 -0.00010 0.00000 0.00057 D9 -0.00131 -0.00000 0.00009 -0.00011 -0.00002 -0.00133 D10 -3.13768 -0.00000 0.00010 -0.00013 -0.00004 -3.13771 D11 3.13872 0.00000 -0.00001 0.00003 0.00002 3.13874 D12 0.00235 -0.00000 -0.00000 0.00001 0.00000 0.00236 D13 0.00303 -0.00000 -0.00008 0.00012 0.00004 0.00307 D14 -3.12830 -0.00000 0.00004 -0.00007 -0.00002 -3.12832 D15 3.13941 0.00000 -0.00008 0.00014 0.00006 3.13947 D16 0.00808 -0.00000 0.00004 -0.00004 -0.00001 0.00807 D17 -0.00130 0.00000 0.00010 -0.00015 -0.00005 -0.00135 D18 3.12532 -0.00000 0.00006 -0.00012 -0.00006 3.12525 D19 3.13002 0.00000 -0.00002 0.00003 0.00002 3.13004 D20 -0.02654 -0.00000 -0.00006 0.00006 0.00000 -0.02654 D21 -0.00216 0.00000 -0.00014 0.00017 0.00003 -0.00213 D22 -3.14044 0.00000 -0.00008 0.00012 0.00005 -3.14039 D23 -3.12927 0.00000 -0.00010 0.00014 0.00005 -3.12922 D24 0.01564 0.00000 -0.00003 0.00009 0.00006 0.01570 D25 -0.08783 0.00001 0.00121 -0.00006 0.00115 -0.08668 D26 -3.10583 0.00001 0.00100 -0.00009 0.00092 -3.10492 D27 3.03892 0.00000 0.00117 -0.00003 0.00113 3.04005 D28 0.02091 0.00000 0.00096 -0.00006 0.00090 0.02181 D29 1.63754 0.00002 0.00081 0.00058 0.00139 1.63892 D30 -1.60648 0.00001 0.00104 0.00044 0.00148 -1.60500 D31 -1.62137 0.00002 0.00100 0.00060 0.00160 -1.61978 D32 1.41780 0.00001 0.00123 0.00046 0.00169 1.41949 D33 -0.11013 0.00001 0.00001 -0.00002 -0.00002 -0.11014 D34 3.03937 0.00001 0.00018 -0.00016 0.00003 3.03940 D35 3.13871 0.00002 -0.00024 0.00012 -0.00013 3.13859 D36 0.00502 0.00001 -0.00007 -0.00002 -0.00008 0.00494 D37 3.01110 0.00001 -0.00081 0.00062 -0.00020 3.01090 D38 -0.14548 -0.00000 -0.00068 0.00034 -0.00034 -0.14582 D39 -0.13842 0.00001 -0.00099 0.00075 -0.00024 -0.13866 D40 2.98819 0.00000 -0.00086 0.00047 -0.00038 2.98781 D41 2.90996 0.00000 0.00025 0.00043 0.00068 2.91063 D42 -0.25426 0.00000 0.00002 0.00077 0.00079 -0.25347 D43 -0.21657 0.00001 0.00011 0.00071 0.00082 -0.21575 D44 2.90240 0.00001 -0.00012 0.00105 0.00093 2.90333 D45 3.13071 -0.00000 -0.00002 0.00002 -0.00000 3.13071 D46 -0.00913 -0.00000 -0.00009 0.00006 -0.00002 -0.00916 D47 0.01076 -0.00000 0.00020 -0.00031 -0.00011 0.01065 D48 -3.12908 -0.00000 0.00013 -0.00026 -0.00013 -3.12922 D49 -3.11927 0.00000 -0.00003 -0.00004 -0.00007 -3.11934 D50 -0.00203 0.00000 0.00002 -0.00002 -0.00000 -0.00203 D51 -0.00054 0.00000 -0.00026 0.00031 0.00005 -0.00049 D52 3.11670 0.00000 -0.00021 0.00032 0.00011 3.11681 D53 -0.01107 0.00000 -0.00010 0.00020 0.00010 -0.01097 D54 3.13386 0.00000 -0.00011 0.00021 0.00010 3.13396 D55 3.12872 0.00000 -0.00002 0.00015 0.00013 3.12885 D56 -0.00952 0.00000 -0.00004 0.00016 0.00012 -0.00941 D57 0.00107 -0.00000 0.00005 -0.00008 -0.00003 0.00104 D58 -3.13768 0.00000 0.00000 0.00002 0.00002 -3.13765 D59 3.13932 -0.00000 0.00007 -0.00009 -0.00003 3.13929 D60 0.00057 0.00000 0.00002 0.00001 0.00003 0.00059 D61 0.00910 0.00000 -0.00011 0.00008 -0.00003 0.00907 D62 -3.13063 -0.00000 -0.00005 -0.00003 -0.00008 -3.13071 D63 -3.13533 -0.00000 -0.00006 -0.00002 -0.00008 -3.13542 D64 0.00813 -0.00000 -0.00001 -0.00013 -0.00014 0.00799 D65 -0.00934 -0.00000 0.00022 -0.00020 0.00002 -0.00933 D66 -3.12701 -0.00000 0.00017 -0.00021 -0.00004 -3.12705 D67 3.13039 -0.00000 0.00016 -0.00009 0.00007 3.13046 D68 0.01272 -0.00000 0.00011 -0.00010 0.00001 0.01273 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008899 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-1.161133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224328 -0.519319 0.278214 2 6 0 0.627241 -0.992767 1.525996 3 6 0 1.953057 -0.862044 1.926375 4 6 0 2.876492 -0.260117 1.080227 5 6 0 2.478819 0.218069 -0.170063 6 6 0 1.143996 0.085057 -0.564960 7 1 0 0.852302 0.459926 -1.537620 8 6 0 3.433400 0.886944 -1.096063 9 6 0 4.846342 1.161814 -0.643517 10 6 0 5.922294 0.396585 -0.834099 11 6 0 5.835637 -0.960847 -1.437579 12 6 0 7.094791 -1.694462 -1.776793 13 6 0 6.997082 -3.059449 -2.073309 14 6 0 8.126126 -3.790350 -2.407504 15 6 0 9.370727 -3.165390 -2.463632 16 6 0 9.478746 -1.808037 -2.182774 17 6 0 8.348520 -1.076557 -1.835674 18 1 0 8.452003 -0.018694 -1.634244 19 1 0 10.442905 -1.316964 -2.235292 20 1 0 10.253173 -3.735822 -2.728475 21 1 0 8.039905 -4.847528 -2.628162 22 1 0 6.020667 -3.524705 -2.036036 23 8 0 4.745633 -1.473214 -1.637289 24 1 0 6.890103 0.775134 -0.531996 25 1 0 4.974467 2.143997 -0.195013 26 8 0 3.092147 1.340682 -2.170955 27 1 0 3.910923 -0.170104 1.388150 28 1 0 2.267539 -1.232999 2.894440 29 1 0 -0.092831 -1.464495 2.184377 30 1 0 -0.808181 -0.623727 -0.033107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394078 0.000000 3 C 2.412965 1.391108 0.000000 4 C 2.782874 2.407201 1.389610 0.000000 5 C 2.414005 2.787666 2.416221 1.396435 0.000000 6 C 1.386363 2.408493 2.785378 2.413987 1.398352 7 H 2.156507 3.398045 3.867626 3.386581 2.138753 8 C 3.763557 4.275867 3.792823 2.522328 1.488656 9 C 5.003880 5.210549 4.367087 2.978841 2.592293 10 C 5.877324 5.961370 4.995919 3.656885 3.511458 11 C 5.884359 5.992594 5.138130 3.948026 3.776860 12 C 7.266862 7.295889 6.390916 5.292821 5.248482 13 C 7.606058 7.602700 6.802077 5.895788 5.897387 14 C 8.963880 8.918081 8.090999 7.223951 7.277750 15 C 9.908382 9.853221 8.921849 7.948247 8.012906 16 C 9.662376 9.631655 8.626471 7.525489 7.560099 17 C 8.413177 8.421758 7.423004 6.253970 6.237284 18 H 8.461841 8.494871 7.458254 6.205881 6.154577 19 H 10.553354 10.516637 9.465937 8.328277 8.369479 20 H 10.952799 10.875819 9.940732 9.000120 9.089517 21 H 9.394874 9.330798 8.583566 7.839472 7.913798 22 H 6.927167 6.941745 6.271835 5.500406 5.480411 23 O 5.002126 5.215204 4.568557 3.514283 3.186164 24 H 6.838465 6.825265 5.753118 4.447480 4.461025 25 H 5.466354 5.630235 4.760829 3.436205 3.152473 26 O 4.205046 5.018784 4.789326 3.630324 2.374868 27 H 3.865862 3.387970 2.145159 1.083035 2.151657 28 H 3.395393 2.149635 1.083354 2.146786 3.397265 29 H 2.151141 1.083742 2.148294 3.389182 3.871407 30 H 1.083464 2.151145 3.394230 3.866334 3.395842 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483237 2.653184 0.000000 9 C 3.856546 4.152641 1.508892 0.000000 10 C 4.796000 5.118962 2.550229 1.334005 0.000000 11 C 4.885373 5.182879 3.049870 2.472838 1.488059 12 C 6.328285 6.608122 4.531317 3.807644 2.576024 13 C 6.813344 7.101499 5.406372 4.948641 3.825570 14 C 8.195357 8.469360 6.754156 6.196172 4.986271 15 C 9.047069 9.303977 7.317343 6.519783 5.218690 16 C 8.698804 8.942898 6.707464 5.713886 4.396320 17 C 7.407377 7.657866 5.344227 4.323979 3.009962 18 H 7.386548 7.615371 5.127981 3.921215 2.685538 19 H 9.551198 9.778740 7.435604 6.324524 5.033440 20 H 10.112221 10.363340 8.399049 7.587338 6.278691 21 H 8.725867 9.001110 7.513413 7.088712 5.933266 22 H 6.243105 6.545052 5.200014 5.028082 4.102541 23 O 4.068155 4.347987 2.754129 2.817995 2.350701 24 H 5.787490 6.129085 3.504207 2.083006 1.082229 25 H 4.364471 4.650907 2.183337 1.087316 2.088123 26 O 2.819770 2.488725 1.215617 2.332866 3.269287 27 H 3.396414 4.279279 2.741659 2.603207 3.050433 28 H 3.868730 4.950964 4.666637 4.990240 5.469440 29 H 3.389647 4.295338 5.359558 6.268167 6.982589 30 H 2.143883 2.488989 4.626339 5.961073 6.854335 11 12 13 14 15 11 C 0.000000 12 C 1.496238 0.000000 13 C 2.481379 1.400235 0.000000 14 C 3.767384 2.419543 1.385872 0.000000 15 C 4.290648 2.795578 2.407855 1.393828 0.000000 16 C 3.813829 2.420942 2.781487 2.410321 1.390307 17 C 2.546852 1.398968 2.411373 2.782286 2.408829 18 H 2.787777 2.161144 3.399377 3.863873 3.381365 19 H 4.689359 3.400381 3.864737 3.393340 2.149042 20 H 5.374153 3.879204 3.389521 2.151819 1.083626 21 H 4.624129 3.399984 2.143027 1.083397 2.151220 22 H 2.639271 2.137929 1.082238 2.154417 3.396300 23 O 1.220866 2.363675 2.788419 4.170142 4.993776 24 H 2.223873 2.773143 4.134141 5.088116 5.041075 25 H 3.453352 4.661714 5.890231 7.074217 7.256950 26 O 3.655354 5.038713 5.883809 7.191967 7.733751 27 H 3.509208 4.741050 5.463918 6.729123 7.322392 28 H 5.618876 6.733181 7.098100 8.305039 9.104852 29 H 6.965555 8.210096 8.422508 9.697743 10.679699 30 H 6.799007 8.163571 8.427176 9.771750 10.769293 16 17 18 19 20 16 C 0.000000 17 C 1.390306 0.000000 18 H 2.134675 1.081830 0.000000 19 H 1.083289 2.145679 2.451623 0.000000 20 H 2.147995 3.390647 4.273008 2.475904 0.000000 21 H 3.392217 3.865682 4.947255 4.288780 2.478812 22 H 3.863521 3.384151 4.285434 4.946718 4.293967 23 O 4.776193 3.630082 3.981560 5.730701 6.053353 24 H 4.012345 2.693570 2.069939 4.460998 6.040156 25 H 6.313343 4.944489 4.340723 6.785633 8.297918 26 O 7.120619 5.795250 5.555540 7.816705 8.795568 27 H 6.814322 5.559404 5.457032 7.557210 8.359730 28 H 8.838001 7.705633 7.760870 9.651829 10.082243 29 H 10.526401 9.357763 9.470290 11.426153 11.676251 30 H 10.575657 9.343419 9.417043 11.485519 11.802698 21 22 23 24 25 21 H 0.000000 22 H 2.485517 0.000000 23 O 4.818719 2.448127 0.000000 24 H 6.109851 4.637529 3.297802 0.000000 25 H 8.012399 6.051288 3.900865 2.378446 0.000000 26 O 7.936201 5.680354 3.307087 4.174985 2.844784 27 H 7.420077 5.237310 3.398252 3.668235 2.998766 28 H 8.768360 6.606623 5.170611 6.094354 5.317544 29 H 10.037272 7.709164 6.165707 7.820229 6.660347 30 H 10.142161 7.685086 5.842933 7.840234 6.412919 26 27 28 29 30 26 O 0.000000 27 H 3.952227 0.000000 28 H 5.741257 2.469689 0.000000 29 H 6.081284 4.282461 2.475708 0.000000 30 H 4.862288 4.949311 4.289732 2.477065 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611265 -0.888542 0.722539 2 6 0 4.527093 -1.673444 -0.426503 3 6 0 3.509138 -1.452664 -1.348568 4 6 0 2.574641 -0.449385 -1.122371 5 6 0 2.654660 0.341666 0.025612 6 6 0 3.681851 0.115343 0.947049 7 1 0 3.729082 0.736509 1.832262 8 6 0 1.685157 1.439139 0.293408 9 6 0 0.648381 1.791251 -0.744796 10 6 0 -0.602935 1.336453 -0.828091 11 6 0 -1.121228 0.266677 0.067046 12 6 0 -2.577109 -0.076794 0.032880 13 6 0 -2.985573 -1.258271 0.663694 14 6 0 -4.322289 -1.623854 0.677194 15 6 0 -5.275344 -0.807083 0.071117 16 6 0 -4.883558 0.374387 -0.548226 17 6 0 -3.541321 0.735978 -0.572766 18 1 0 -3.259097 1.666014 -1.047887 19 1 0 -5.622852 1.016561 -1.011445 20 1 0 -6.321073 -1.090831 0.084679 21 1 0 -4.626193 -2.543775 1.162104 22 1 0 -2.232840 -1.873605 1.139084 23 8 0 -0.359163 -0.332965 0.808800 24 1 0 -1.260299 1.756400 -1.578249 25 1 0 0.968657 2.572869 -1.429452 26 8 0 1.765798 2.158792 1.269789 27 1 0 1.775438 -0.286723 -1.834958 28 1 0 3.441077 -2.064648 -2.239914 29 1 0 5.254629 -2.457483 -0.601060 30 1 0 5.403423 -1.063052 1.440820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0348470 0.1931810 0.1802144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3496854534 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.47D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000369 0.000084 -0.000057 Ang= -0.04 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) = -767.575415354 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0041 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 0.000006960 0.000007615 -0.000017416 2 6 0.000003142 -0.000001179 0.000005314 3 6 -0.000000091 0.000003463 -0.000011509 4 6 -0.000003068 -0.000007750 0.000010726 5 6 0.000001419 -0.000001946 0.000004995 6 6 -0.000009195 -0.000003132 0.000009497 7 1 -0.000000568 -0.000002566 0.000000111 8 6 -0.000004556 0.000009333 -0.000041583 9 6 0.000016673 0.000020361 0.000022645 10 6 -0.000025477 -0.000029416 -0.000015119 11 6 -0.000006826 0.000008197 -0.000004175 12 6 -0.000011769 0.000012824 0.000007724 13 6 0.000002086 -0.000005779 -0.000007328 14 6 0.000006114 0.000002890 0.000000137 15 6 0.000001435 -0.000009900 -0.000002303 16 6 0.000013916 0.000002555 0.000001225 17 6 -0.000003769 -0.000000043 0.000000143 18 1 0.000006482 -0.000004333 0.000000804 19 1 -0.000000940 0.000002731 -0.000001088 20 1 -0.000001482 0.000001056 0.000000866 21 1 0.000000414 -0.000003906 -0.000002985 22 1 -0.000006615 0.000000498 0.000002208 23 8 0.000013603 0.000004093 0.000009488 24 1 -0.000001060 0.000009047 0.000002670 25 1 0.000000561 -0.000001453 0.000001527 26 8 0.000001851 -0.000009740 0.000015252 27 1 0.000003219 -0.000000462 0.000000776 28 1 -0.000001289 -0.000000983 0.000003291 29 1 -0.000001559 -0.000004425 0.000004168 30 1 0.000000392 0.000002350 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041583 RMS 0.000009234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021193 RMS 0.000005610 Search for a local minimum. Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 18 19 DE= -9.33D-08 DEPred=-1.16D-07 R= 8.03D-01 Trust test= 8.03D-01 RLast= 4.16D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00420 0.00802 0.01016 0.01743 Eigenvalues --- 0.01766 0.01935 0.02063 0.02102 0.02122 Eigenvalues --- 0.02141 0.02150 0.02159 0.02178 0.02180 Eigenvalues --- 0.02183 0.02190 0.02191 0.02194 0.02201 Eigenvalues --- 0.02206 0.02216 0.02221 0.02277 0.04079 Eigenvalues --- 0.04245 0.04510 0.13355 0.15468 0.15970 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16017 0.16029 0.16062 0.16307 0.18328 Eigenvalues --- 0.21642 0.21985 0.22009 0.22040 0.22713 Eigenvalues --- 0.23533 0.23759 0.24039 0.24752 0.25021 Eigenvalues --- 0.26479 0.27556 0.28138 0.30562 0.32331 Eigenvalues --- 0.33314 0.33769 0.34853 0.35114 0.35270 Eigenvalues --- 0.35296 0.35420 0.35597 0.35752 0.35797 Eigenvalues --- 0.35833 0.35979 0.36182 0.36757 0.40699 Eigenvalues --- 0.42159 0.42523 0.42932 0.43346 0.46129 Eigenvalues --- 0.46297 0.46642 0.46761 0.46982 0.48105 Eigenvalues --- 0.54663 0.59902 0.85401 0.97556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-3.25303076D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29739 -0.22452 -0.10892 0.03244 0.00108 RFO-DIIS coefs: -0.00234 0.00487 Iteration 1 RMS(Cart)= 0.00061469 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 0.00001 -0.00001 0.00002 0.00001 2.63444 R2 2.61985 -0.00001 -0.00004 -0.00000 -0.00004 2.61980 R3 2.04745 -0.00000 0.00001 -0.00001 -0.00000 2.04745 R4 2.62881 -0.00000 0.00001 -0.00001 -0.00000 2.62881 R5 2.04798 0.00001 -0.00001 0.00003 0.00002 2.04799 R6 2.62598 -0.00000 -0.00001 -0.00000 -0.00001 2.62597 R7 2.04724 0.00000 -0.00001 0.00001 0.00001 2.04725 R8 2.63888 0.00001 0.00004 -0.00001 0.00002 2.63890 R9 2.04664 0.00000 -0.00001 0.00002 0.00001 2.04665 R10 2.64250 0.00000 0.00000 0.00000 0.00000 2.64251 R11 2.81315 0.00001 0.00003 0.00001 0.00004 2.81319 R12 2.04552 -0.00000 0.00001 -0.00001 -0.00000 2.04552 R13 2.85139 0.00001 0.00003 0.00001 0.00004 2.85144 R14 2.29718 -0.00002 -0.00003 -0.00000 -0.00003 2.29715 R15 2.52090 -0.00000 -0.00002 0.00001 -0.00001 2.52089 R16 2.05473 -0.00000 -0.00003 0.00002 -0.00001 2.05472 R17 2.81202 -0.00001 -0.00007 0.00003 -0.00004 2.81198 R18 2.04512 0.00000 0.00004 -0.00003 0.00002 2.04513 R19 2.82748 0.00001 -0.00006 0.00006 0.00001 2.82749 R20 2.30710 -0.00002 -0.00001 -0.00000 -0.00002 2.30709 R21 2.64606 0.00001 0.00000 0.00002 0.00003 2.64609 R22 2.64367 0.00001 -0.00003 0.00005 0.00002 2.64369 R23 2.61892 0.00001 -0.00001 0.00002 0.00001 2.61893 R24 2.04513 0.00001 -0.00002 0.00004 0.00002 2.04515 R25 2.63395 -0.00000 -0.00001 0.00001 -0.00001 2.63395 R26 2.04732 0.00000 -0.00000 0.00002 0.00001 2.04734 R27 2.62730 0.00001 0.00001 0.00001 0.00002 2.62732 R28 2.04776 -0.00000 0.00001 -0.00001 -0.00001 2.04775 R29 2.62730 0.00001 0.00000 0.00002 0.00002 2.62732 R30 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R31 2.04436 -0.00000 0.00003 -0.00003 -0.00001 2.04436 A1 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A2 2.09426 0.00000 -0.00001 0.00000 -0.00000 2.09426 A3 2.09373 -0.00000 0.00001 -0.00000 0.00000 2.09373 A4 2.09572 -0.00000 0.00001 -0.00002 -0.00001 2.09571 A5 2.09387 0.00000 -0.00001 0.00003 0.00002 2.09390 A6 2.09359 -0.00000 0.00000 -0.00001 -0.00001 2.09358 A7 2.09300 0.00000 -0.00000 0.00002 0.00002 2.09302 A8 2.09632 -0.00000 -0.00001 -0.00001 -0.00002 2.09630 A9 2.09385 0.00000 0.00001 -0.00000 0.00000 2.09385 A10 2.09933 -0.00000 -0.00001 -0.00000 -0.00001 2.09932 A11 2.09161 0.00000 0.00001 -0.00000 0.00001 2.09162 A12 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A13 2.08531 -0.00000 -0.00001 -0.00000 -0.00001 2.08530 A14 2.12726 0.00001 0.00002 0.00001 0.00003 2.12729 A15 2.07052 -0.00000 -0.00001 -0.00000 -0.00002 2.07050 A16 2.09780 0.00000 0.00001 0.00001 0.00002 2.09782 A17 2.11615 -0.00000 -0.00001 -0.00000 -0.00001 2.11614 A18 2.06923 -0.00000 -0.00000 -0.00000 -0.00000 2.06923 A19 2.08949 -0.00001 -0.00007 -0.00002 -0.00009 2.08940 A20 2.13853 0.00000 0.00000 0.00000 0.00001 2.13854 A21 2.04888 0.00001 0.00009 0.00000 0.00009 2.04897 A22 2.22424 -0.00002 -0.00013 -0.00005 -0.00019 2.22405 A23 1.98080 0.00001 0.00013 0.00001 0.00014 1.98093 A24 2.07380 0.00001 0.00001 0.00004 0.00005 2.07385 A25 2.13441 0.00001 0.00010 -0.00001 0.00008 2.13450 A26 2.07231 -0.00001 0.00000 -0.00008 -0.00007 2.07224 A27 2.07644 0.00001 -0.00010 0.00009 -0.00001 2.07642 A28 2.08312 0.00002 -0.00003 0.00011 0.00008 2.08319 A29 2.09574 -0.00001 0.00001 -0.00005 -0.00005 2.09570 A30 2.10423 -0.00001 0.00002 -0.00006 -0.00003 2.10419 A31 2.05697 -0.00001 0.00005 -0.00008 -0.00003 2.05694 A32 2.14976 0.00002 -0.00005 0.00012 0.00007 2.14983 A33 2.07624 -0.00001 -0.00000 -0.00004 -0.00004 2.07619 A34 2.10404 0.00000 -0.00000 0.00002 0.00002 2.10406 A35 2.06547 -0.00001 -0.00000 -0.00003 -0.00003 2.06544 A36 2.11367 0.00000 0.00000 0.00001 0.00001 2.11368 A37 2.09520 0.00000 0.00001 0.00001 0.00001 2.09522 A38 2.09314 -0.00000 -0.00001 0.00000 -0.00001 2.09313 A39 2.09484 -0.00000 0.00000 -0.00001 -0.00001 2.09484 A40 2.09323 -0.00000 -0.00001 0.00000 -0.00001 2.09322 A41 2.09552 0.00000 0.00001 -0.00000 0.00001 2.09553 A42 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 A43 2.09547 -0.00000 0.00000 -0.00001 -0.00001 2.09546 A44 2.09662 0.00000 0.00000 0.00001 0.00002 2.09664 A45 2.09109 -0.00000 -0.00001 -0.00000 -0.00001 2.09108 A46 2.10210 0.00001 0.00000 0.00003 0.00003 2.10213 A47 2.10574 0.00000 -0.00001 0.00004 0.00003 2.10576 A48 2.07510 -0.00001 0.00001 -0.00007 -0.00006 2.07504 D1 -0.00215 0.00000 0.00004 -0.00004 0.00001 -0.00214 D2 3.14097 0.00000 -0.00000 0.00002 0.00002 3.14099 D3 3.13933 0.00000 0.00003 -0.00000 0.00002 3.13936 D4 -0.00074 0.00000 -0.00002 0.00006 0.00004 -0.00070 D5 0.00387 -0.00000 -0.00007 0.00005 -0.00002 0.00385 D6 -3.14114 -0.00000 -0.00005 -0.00001 -0.00006 -3.14120 D7 -3.13760 -0.00000 -0.00006 0.00002 -0.00004 -3.13764 D8 0.00057 -0.00000 -0.00003 -0.00004 -0.00007 0.00049 D9 -0.00133 -0.00000 -0.00002 0.00003 0.00001 -0.00132 D10 -3.13771 -0.00000 -0.00001 0.00000 -0.00001 -3.13772 D11 3.13874 -0.00000 0.00002 -0.00003 -0.00000 3.13874 D12 0.00236 -0.00000 0.00003 -0.00006 -0.00002 0.00234 D13 0.00307 0.00000 0.00003 -0.00004 -0.00001 0.00307 D14 -3.12832 0.00000 -0.00001 0.00002 0.00000 -3.12832 D15 3.13947 0.00000 0.00002 -0.00001 0.00001 3.13948 D16 0.00807 0.00000 -0.00002 0.00005 0.00002 0.00809 D17 -0.00135 -0.00000 -0.00006 0.00005 -0.00001 -0.00136 D18 3.12525 -0.00000 0.00001 0.00000 0.00002 3.12527 D19 3.13004 -0.00000 -0.00002 -0.00000 -0.00002 3.13002 D20 -0.02654 -0.00000 0.00006 -0.00005 0.00001 -0.02654 D21 -0.00213 0.00000 0.00008 -0.00006 0.00003 -0.00210 D22 -3.14039 0.00000 0.00006 0.00000 0.00006 -3.14033 D23 -3.12922 0.00000 0.00001 -0.00001 -0.00000 -3.12922 D24 0.01570 0.00000 -0.00002 0.00005 0.00003 0.01573 D25 -0.08668 -0.00000 -0.00013 -0.00010 -0.00023 -0.08691 D26 -3.10492 -0.00000 -0.00033 0.00003 -0.00030 -3.10522 D27 3.04005 -0.00000 -0.00005 -0.00015 -0.00020 3.03985 D28 0.02181 -0.00000 -0.00025 -0.00002 -0.00027 0.02154 D29 1.63892 -0.00000 0.00046 0.00000 0.00047 1.63939 D30 -1.60500 -0.00000 0.00056 -0.00006 0.00050 -1.60450 D31 -1.61978 0.00000 0.00065 -0.00011 0.00053 -1.61924 D32 1.41949 -0.00000 0.00074 -0.00017 0.00057 1.42005 D33 -0.11014 -0.00000 -0.00011 0.00003 -0.00008 -0.11023 D34 3.03940 -0.00000 -0.00002 -0.00004 -0.00006 3.03933 D35 3.13859 -0.00000 -0.00021 0.00009 -0.00012 3.13847 D36 0.00494 -0.00000 -0.00013 0.00003 -0.00010 0.00484 D37 3.01090 0.00000 -0.00035 -0.00007 -0.00042 3.01048 D38 -0.14582 -0.00000 -0.00039 -0.00011 -0.00050 -0.14633 D39 -0.13866 0.00000 -0.00044 -0.00000 -0.00044 -0.13910 D40 2.98781 -0.00000 -0.00048 -0.00004 -0.00052 2.98728 D41 2.91063 0.00000 0.00022 0.00035 0.00058 2.91121 D42 -0.25347 0.00000 0.00037 0.00016 0.00053 -0.25294 D43 -0.21575 0.00001 0.00026 0.00040 0.00066 -0.21509 D44 2.90333 0.00000 0.00041 0.00020 0.00061 2.90394 D45 3.13071 -0.00000 0.00001 -0.00005 -0.00004 3.13067 D46 -0.00916 -0.00000 0.00004 -0.00010 -0.00006 -0.00922 D47 0.01065 0.00000 -0.00013 0.00014 0.00001 0.01066 D48 -3.12922 -0.00000 -0.00010 0.00008 -0.00002 -3.12924 D49 -3.11934 0.00000 -0.00003 0.00004 0.00001 -3.11932 D50 -0.00203 0.00000 -0.00003 0.00010 0.00007 -0.00196 D51 -0.00049 -0.00000 0.00012 -0.00016 -0.00003 -0.00053 D52 3.11681 0.00000 0.00013 -0.00010 0.00002 3.11684 D53 -0.01097 0.00000 0.00008 -0.00006 0.00002 -0.01095 D54 3.13396 0.00000 0.00008 -0.00004 0.00004 3.13399 D55 3.12885 0.00000 0.00005 -0.00001 0.00004 3.12889 D56 -0.00941 0.00000 0.00005 0.00001 0.00006 -0.00934 D57 0.00104 -0.00000 -0.00002 0.00001 -0.00001 0.00103 D58 -3.13765 -0.00000 0.00001 -0.00001 0.00000 -3.13765 D59 3.13929 -0.00000 -0.00002 -0.00001 -0.00003 3.13926 D60 0.00059 -0.00000 0.00001 -0.00003 -0.00001 0.00058 D61 0.00907 -0.00000 0.00001 -0.00003 -0.00001 0.00906 D62 -3.13071 0.00000 -0.00005 0.00007 0.00002 -3.13069 D63 -3.13542 -0.00000 -0.00002 -0.00001 -0.00003 -3.13545 D64 0.00799 0.00000 -0.00008 0.00008 0.00001 0.00800 D65 -0.00933 0.00000 -0.00006 0.00010 0.00004 -0.00929 D66 -3.12705 -0.00000 -0.00007 0.00005 -0.00002 -3.12707 D67 3.13046 -0.00000 -0.00000 0.00001 0.00000 3.13046 D68 0.01273 -0.00000 -0.00001 -0.00005 -0.00006 0.01267 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-1.622733D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224113 -0.519135 0.278199 2 6 0 0.626810 -0.992137 1.526228 3 6 0 1.952580 -0.861358 1.926735 4 6 0 2.876186 -0.259824 1.080503 5 6 0 2.478719 0.217915 -0.170037 6 6 0 1.143939 0.084825 -0.565064 7 1 0 0.852412 0.459293 -1.537928 8 6 0 3.433466 0.886364 -1.096209 9 6 0 4.846287 1.161518 -0.643383 10 6 0 5.922266 0.396299 -0.833803 11 6 0 5.835813 -0.961191 -1.437124 12 6 0 7.095014 -1.694584 -1.776660 13 6 0 6.997353 -3.059474 -2.073706 14 6 0 8.126402 -3.790208 -2.408270 15 6 0 9.370986 -3.165208 -2.464232 16 6 0 9.478986 -1.807954 -2.182849 17 6 0 8.348742 -1.076638 -1.835411 18 1 0 8.452263 -0.018861 -1.633568 19 1 0 10.443117 -1.316813 -2.235250 20 1 0 10.253425 -3.735509 -2.729366 21 1 0 8.040187 -4.847304 -2.629365 22 1 0 6.020947 -3.524775 -2.036513 23 8 0 4.745878 -1.473860 -1.636383 24 1 0 6.890016 0.774967 -0.531625 25 1 0 4.974284 2.143710 -0.194875 26 8 0 3.092439 1.339426 -2.171437 27 1 0 3.910586 -0.169776 1.388538 28 1 0 2.266881 -1.231963 2.894997 29 1 0 -0.093382 -1.463571 2.184703 30 1 0 -0.808363 -0.623562 -0.033220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394085 0.000000 3 C 2.412961 1.391105 0.000000 4 C 2.782881 2.407208 1.389604 0.000000 5 C 2.414001 2.787671 2.416217 1.396448 0.000000 6 C 1.386341 2.408480 2.785359 2.413991 1.398354 7 H 2.156478 3.398028 3.867605 3.386587 2.138752 8 C 3.763558 4.275894 3.792855 2.522377 1.488678 9 C 5.003838 5.210511 4.367044 2.978807 2.592262 10 C 5.877373 5.961490 4.996067 3.657003 3.511471 11 C 5.884634 5.993007 5.138581 3.948386 3.777020 12 C 7.267283 7.296587 6.391716 5.293432 5.248721 13 C 7.606678 7.603764 6.803306 5.896701 5.897736 14 C 8.964553 8.919270 8.092374 7.224951 7.278122 15 C 9.908982 9.854270 8.923064 7.949140 8.013251 16 C 9.662840 9.632437 8.627370 7.526163 7.560376 17 C 8.413546 8.422352 7.423677 6.254487 6.237509 18 H 8.462125 8.495251 7.458648 6.206196 6.154771 19 H 10.553755 10.517320 9.466720 8.328858 8.369715 20 H 10.953429 10.876944 9.942035 9.001064 9.089873 21 H 9.395636 9.332172 8.585148 7.840599 7.914206 22 H 6.927846 6.942918 6.273176 5.501383 5.480770 23 O 5.002347 5.215447 4.568750 3.514413 3.186265 24 H 6.838477 6.825333 5.753205 4.447536 4.461009 25 H 5.466138 5.629944 4.760500 3.435925 3.152324 26 O 4.205028 5.018789 4.789336 3.630356 2.374877 27 H 3.865875 3.387983 2.145165 1.083041 2.151675 28 H 3.395387 2.149623 1.083358 2.146787 3.397272 29 H 2.151167 1.083750 2.148294 3.389189 3.871421 30 H 1.083464 2.151150 3.394227 3.866341 3.395837 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483246 2.653176 0.000000 9 C 3.856524 4.152633 1.508915 0.000000 10 C 4.796003 5.118904 2.550127 1.333998 0.000000 11 C 4.885521 5.182877 3.049746 2.472869 1.488036 12 C 6.328472 6.608045 4.531141 3.807678 2.576065 13 C 6.813595 7.101343 5.406147 4.948705 3.825642 14 C 8.195613 8.469160 6.753923 6.196255 4.986382 15 C 9.047312 9.303824 7.317162 6.519889 5.218841 16 C 8.699014 8.942824 6.707342 5.713984 4.396465 17 C 7.407561 7.657842 5.344131 4.324057 3.010074 18 H 7.386748 7.615478 5.128012 3.921329 2.685677 19 H 9.551378 9.778672 7.435496 6.324608 5.033577 20 H 10.112463 10.363153 8.398854 7.587447 6.278849 21 H 8.726137 9.000850 7.513147 7.088798 5.933380 22 H 6.243363 6.544855 5.199747 5.028119 4.102569 23 O 4.068315 4.348085 2.754064 2.818040 2.350643 24 H 5.787470 6.129026 3.504126 2.082964 1.082238 25 H 4.364354 4.650900 2.183447 1.087310 2.088144 26 O 2.819771 2.488712 1.215599 2.332935 3.269049 27 H 3.396427 4.279294 2.741722 2.603186 3.050589 28 H 3.868714 4.950948 4.666686 4.990212 5.469646 29 H 3.389648 4.295336 5.359593 6.268133 6.982730 30 H 2.143865 2.488955 4.626331 5.961030 6.854373 11 12 13 14 15 11 C 0.000000 12 C 1.496241 0.000000 13 C 2.481371 1.400249 0.000000 14 C 3.767395 2.419573 1.385878 0.000000 15 C 4.290698 2.795628 2.407867 1.393825 0.000000 16 C 3.813898 2.420984 2.781495 2.410318 1.390316 17 C 2.546915 1.398980 2.411364 2.782278 2.408843 18 H 2.787900 2.161168 3.399384 3.863860 3.381354 19 H 4.689427 3.400413 3.864745 3.393345 2.149060 20 H 5.374201 3.879251 3.389531 2.151819 1.083623 21 H 4.624129 3.400014 2.143034 1.083405 2.151219 22 H 2.639224 2.137929 1.082246 2.154437 3.396321 23 O 1.220858 2.363650 2.788290 4.170039 4.993758 24 H 2.223852 2.773233 4.134304 5.088347 5.041345 25 H 3.453379 4.661764 5.890326 7.074345 7.257106 26 O 3.654882 5.038024 5.882876 7.190969 7.732892 27 H 3.509587 4.741740 5.464944 6.730259 7.323416 28 H 5.619419 6.734186 7.099660 8.306819 9.106431 29 H 6.966015 8.210895 8.423745 9.699149 10.680938 30 H 6.799266 8.163948 8.427719 9.772335 10.769816 16 17 18 19 20 16 C 0.000000 17 C 1.390319 0.000000 18 H 2.134648 1.081826 0.000000 19 H 1.083289 2.145684 2.451571 0.000000 20 H 2.148001 3.390660 4.272989 2.475930 0.000000 21 H 3.392221 3.865681 4.947249 4.288796 2.478813 22 H 3.863537 3.384147 4.285451 4.946734 4.293987 23 O 4.776249 3.630156 3.981748 5.730780 6.053326 24 H 4.012578 2.693730 2.070037 4.461211 6.040446 25 H 6.313480 4.944590 4.340839 6.785756 8.298084 26 O 7.119980 5.794740 5.555354 7.816147 8.794657 27 H 6.815094 5.559989 5.457355 7.557876 8.360813 28 H 8.839160 7.706486 7.761344 9.652848 10.083953 29 H 10.527314 9.358445 9.470714 11.426956 11.677594 30 H 10.576069 9.343755 9.417323 11.485876 11.803245 21 22 23 24 25 21 H 0.000000 22 H 2.485535 0.000000 23 O 4.818569 2.447888 0.000000 24 H 6.110101 4.637645 3.297733 0.000000 25 H 8.012539 6.051352 3.900888 2.378422 0.000000 26 O 7.935083 5.679333 3.306770 4.174829 2.845173 27 H 7.421348 5.238379 3.398307 3.668319 2.998477 28 H 8.770423 6.608312 5.170816 6.094496 5.317190 29 H 10.038916 7.710528 6.165974 7.820316 6.660038 30 H 10.142820 7.685681 5.843178 7.840238 6.412717 26 27 28 29 30 26 O 0.000000 27 H 3.952275 0.000000 28 H 5.741284 2.469702 0.000000 29 H 6.081299 4.282470 2.475682 0.000000 30 H 4.862258 4.949323 4.289724 2.477094 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611567 -0.888212 0.722656 2 6 0 4.527876 -1.672672 -0.426731 3 6 0 3.510045 -1.451810 -1.348910 4 6 0 2.575203 -0.448906 -1.122515 5 6 0 2.654749 0.341702 0.025822 6 6 0 3.681811 0.115278 0.947381 7 1 0 3.728649 0.736054 1.832887 8 6 0 1.684862 1.438792 0.293915 9 6 0 0.648394 1.791147 -0.744547 10 6 0 -0.602868 1.336270 -0.828104 11 6 0 -1.121297 0.266282 0.066662 12 6 0 -2.577247 -0.076923 0.032609 13 6 0 -2.985877 -1.258225 0.663675 14 6 0 -4.322658 -1.623586 0.677362 15 6 0 -5.275642 -0.806794 0.071209 16 6 0 -4.883718 0.374504 -0.548394 17 6 0 -3.541414 0.735885 -0.573088 18 1 0 -3.259132 1.665784 -1.048434 19 1 0 -5.622938 1.016728 -1.011663 20 1 0 -6.321412 -1.090370 0.084923 21 1 0 -4.626668 -2.543360 1.162501 22 1 0 -2.233185 -1.873604 1.139089 23 8 0 -0.359234 -0.333846 0.808012 24 1 0 -1.260110 1.756363 -1.578301 25 1 0 0.968781 2.572854 -1.429040 26 8 0 1.764926 2.157846 1.270762 27 1 0 1.776094 -0.286192 -1.835204 28 1 0 3.442373 -2.063453 -2.240526 29 1 0 5.255674 -2.456439 -0.601470 30 1 0 5.403639 -1.062764 1.441022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351103 0.1931514 0.1802046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3410753659 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.46D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000104 0.000022 -0.000021 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) = -767.575415358 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0041 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 -0.000004427 -0.000001875 -0.000000492 2 6 -0.000000424 -0.000001269 0.000003001 3 6 -0.000001160 -0.000000418 -0.000001628 4 6 -0.000000558 0.000001127 -0.000002783 5 6 0.000002169 -0.000001678 0.000006327 6 6 0.000002648 0.000002858 -0.000002510 7 1 -0.000000233 0.000000117 0.000000057 8 6 -0.000002400 0.000000430 -0.000006602 9 6 0.000000389 0.000000127 0.000002715 10 6 0.000009979 -0.000004977 -0.000001927 11 6 -0.000005201 -0.000001064 0.000005848 12 6 0.000004008 0.000006562 -0.000003687 13 6 0.000000042 -0.000003253 -0.000001704 14 6 -0.000001436 -0.000001164 -0.000000146 15 6 0.000001372 0.000001833 -0.000001152 16 6 0.000000740 -0.000000847 0.000001168 17 6 -0.000002286 -0.000002319 0.000001572 18 1 0.000001892 -0.000000122 0.000001404 19 1 -0.000001015 0.000001319 0.000000182 20 1 -0.000000117 -0.000000270 0.000000589 21 1 0.000000495 0.000000822 -0.000000866 22 1 -0.000000205 0.000001573 -0.000000030 23 8 -0.000002168 -0.000000856 -0.000000691 24 1 -0.000001084 0.000003972 0.000000516 25 1 -0.000001190 0.000000597 -0.000000189 26 8 -0.000000387 0.000000104 0.000001606 27 1 -0.000000499 -0.000000803 -0.000000059 28 1 -0.000000333 -0.000000595 0.000000375 29 1 0.000001148 -0.000000794 -0.000000330 30 1 0.000000243 0.000000862 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009979 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006061 RMS 0.000001415 Search for a local minimum. Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 18 19 20 DE= -4.67D-09 DEPred=-1.62D-08 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.97D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00423 0.00536 0.01031 0.01744 Eigenvalues --- 0.01773 0.01935 0.02053 0.02102 0.02121 Eigenvalues --- 0.02142 0.02151 0.02160 0.02179 0.02182 Eigenvalues --- 0.02185 0.02190 0.02191 0.02194 0.02201 Eigenvalues --- 0.02205 0.02216 0.02223 0.02278 0.04110 Eigenvalues --- 0.04432 0.04581 0.14111 0.15455 0.15944 Eigenvalues --- 0.15982 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16018 0.16031 0.16060 0.16110 0.19358 Eigenvalues --- 0.21825 0.21953 0.22013 0.22035 0.22858 Eigenvalues --- 0.23490 0.23733 0.24018 0.24769 0.24918 Eigenvalues --- 0.26378 0.27221 0.28564 0.31055 0.32414 Eigenvalues --- 0.33257 0.33627 0.34906 0.35120 0.35270 Eigenvalues --- 0.35316 0.35417 0.35603 0.35754 0.35799 Eigenvalues --- 0.35836 0.35979 0.36178 0.36844 0.40890 Eigenvalues --- 0.42158 0.42528 0.42959 0.43791 0.46173 Eigenvalues --- 0.46252 0.46649 0.46764 0.46998 0.48819 Eigenvalues --- 0.54664 0.60097 0.85491 0.97896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.81389086D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.31832 -0.27657 -0.04174 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041976 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R2 2.61980 0.00000 -0.00001 0.00002 0.00001 2.61981 R3 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R4 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R5 2.04799 -0.00000 0.00001 -0.00001 0.00000 2.04799 R6 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R7 2.04725 0.00000 0.00000 -0.00000 0.00000 2.04725 R8 2.63890 -0.00000 0.00001 -0.00001 0.00000 2.63891 R9 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R10 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64250 R11 2.81319 0.00000 0.00002 0.00001 0.00003 2.81322 R12 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R13 2.85144 0.00000 0.00002 0.00002 0.00003 2.85147 R14 2.29715 -0.00000 -0.00001 -0.00000 -0.00002 2.29713 R15 2.52089 0.00000 -0.00000 0.00001 0.00001 2.52090 R16 2.05472 0.00000 -0.00001 -0.00000 -0.00001 2.05471 R17 2.81198 -0.00000 -0.00002 -0.00001 -0.00003 2.81195 R18 2.04513 0.00000 0.00001 -0.00000 0.00000 2.04514 R19 2.82749 0.00000 -0.00000 0.00000 0.00000 2.82749 R20 2.30709 0.00000 -0.00000 0.00001 0.00001 2.30710 R21 2.64609 0.00000 0.00001 0.00001 0.00002 2.64610 R22 2.64369 -0.00000 0.00001 -0.00001 -0.00000 2.64369 R23 2.61893 0.00000 0.00000 -0.00001 -0.00001 2.61892 R24 2.04515 -0.00000 0.00000 -0.00001 -0.00000 2.04515 R25 2.63395 0.00000 -0.00000 0.00001 0.00001 2.63395 R26 2.04734 -0.00000 0.00001 -0.00000 0.00000 2.04734 R27 2.62732 -0.00000 0.00000 -0.00001 -0.00000 2.62731 R28 2.04775 -0.00000 -0.00000 0.00000 -0.00000 2.04775 R29 2.62732 -0.00000 0.00001 -0.00000 0.00000 2.62733 R30 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R31 2.04436 0.00000 -0.00000 0.00000 -0.00000 2.04435 A1 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A2 2.09426 0.00000 -0.00000 0.00001 0.00001 2.09427 A3 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A4 2.09571 -0.00000 -0.00000 0.00000 -0.00000 2.09571 A5 2.09390 0.00000 0.00001 0.00001 0.00001 2.09391 A6 2.09358 -0.00000 -0.00000 -0.00001 -0.00001 2.09357 A7 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A8 2.09630 -0.00000 -0.00001 -0.00000 -0.00001 2.09629 A9 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A11 2.09162 -0.00000 0.00000 -0.00000 0.00000 2.09162 A12 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A13 2.08530 0.00000 -0.00000 0.00000 -0.00000 2.08530 A14 2.12729 0.00000 0.00001 0.00001 0.00002 2.12731 A15 2.07050 -0.00000 -0.00001 -0.00001 -0.00002 2.07048 A16 2.09782 0.00000 0.00001 -0.00000 0.00001 2.09782 A17 2.11614 -0.00000 -0.00001 -0.00000 -0.00001 2.11613 A18 2.06923 0.00000 -0.00000 0.00000 0.00000 2.06923 A19 2.08940 -0.00000 -0.00003 0.00000 -0.00003 2.08937 A20 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A21 2.04897 0.00000 0.00003 -0.00001 0.00002 2.04899 A22 2.22405 0.00000 -0.00007 0.00005 -0.00002 2.22403 A23 1.98093 -0.00000 0.00006 -0.00005 0.00001 1.98094 A24 2.07385 -0.00000 0.00001 -0.00001 0.00001 2.07386 A25 2.13450 -0.00000 0.00004 -0.00004 0.00000 2.13450 A26 2.07224 -0.00000 -0.00003 -0.00001 -0.00004 2.07220 A27 2.07642 0.00001 -0.00001 0.00005 0.00004 2.07646 A28 2.08319 -0.00000 0.00002 -0.00000 0.00002 2.08321 A29 2.09570 0.00000 -0.00001 0.00000 -0.00001 2.09569 A30 2.10419 0.00000 -0.00001 -0.00000 -0.00001 2.10418 A31 2.05694 -0.00000 -0.00001 -0.00001 -0.00001 2.05693 A32 2.14983 0.00000 0.00002 0.00001 0.00003 2.14987 A33 2.07619 -0.00000 -0.00002 -0.00000 -0.00002 2.07617 A34 2.10406 0.00000 0.00001 0.00000 0.00001 2.10407 A35 2.06544 -0.00000 -0.00001 -0.00001 -0.00002 2.06542 A36 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A37 2.09522 -0.00000 0.00001 -0.00000 0.00000 2.09522 A38 2.09313 0.00000 -0.00000 0.00001 0.00000 2.09313 A39 2.09484 -0.00000 -0.00000 -0.00000 -0.00001 2.09483 A40 2.09322 -0.00000 -0.00000 -0.00000 -0.00001 2.09321 A41 2.09553 -0.00000 0.00000 -0.00000 0.00000 2.09553 A42 2.09444 0.00000 0.00000 0.00001 0.00001 2.09444 A43 2.09546 0.00000 -0.00000 0.00001 0.00000 2.09547 A44 2.09664 0.00000 0.00001 0.00001 0.00001 2.09665 A45 2.09108 -0.00000 -0.00000 -0.00001 -0.00002 2.09106 A46 2.10213 0.00000 0.00001 -0.00000 0.00001 2.10214 A47 2.10576 0.00000 0.00001 0.00001 0.00002 2.10578 A48 2.07504 -0.00000 -0.00002 -0.00001 -0.00003 2.07501 D1 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D2 3.14099 0.00000 0.00000 0.00001 0.00001 3.14100 D3 3.13936 0.00000 0.00001 0.00002 0.00002 3.13938 D4 -0.00070 0.00000 0.00001 0.00002 0.00003 -0.00068 D5 0.00385 0.00000 -0.00001 -0.00000 -0.00001 0.00384 D6 -3.14120 0.00000 -0.00002 0.00001 -0.00001 -3.14121 D7 -3.13764 -0.00000 -0.00001 -0.00001 -0.00002 -3.13767 D8 0.00049 -0.00000 -0.00002 -0.00000 -0.00003 0.00047 D9 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D10 -3.13772 -0.00000 -0.00000 -0.00001 -0.00001 -3.13773 D11 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D12 0.00234 -0.00000 -0.00001 -0.00001 -0.00001 0.00232 D13 0.00307 -0.00000 -0.00000 -0.00001 -0.00001 0.00306 D14 -3.12832 0.00000 0.00000 -0.00000 -0.00000 -3.12832 D15 3.13948 -0.00000 0.00001 -0.00000 0.00000 3.13948 D16 0.00809 0.00000 0.00001 -0.00000 0.00001 0.00810 D17 -0.00136 0.00000 -0.00001 0.00001 0.00001 -0.00136 D18 3.12527 0.00000 0.00000 -0.00001 -0.00000 3.12527 D19 3.13002 -0.00000 -0.00001 0.00001 0.00000 3.13002 D20 -0.02654 -0.00000 0.00000 -0.00001 -0.00001 -0.02654 D21 -0.00210 -0.00000 0.00001 -0.00001 0.00000 -0.00210 D22 -3.14033 -0.00000 0.00002 -0.00001 0.00001 -3.14033 D23 -3.12922 -0.00000 0.00000 0.00001 0.00001 -3.12921 D24 0.01573 -0.00000 0.00001 0.00000 0.00001 0.01575 D25 -0.08691 -0.00000 -0.00002 -0.00014 -0.00016 -0.08707 D26 -3.10522 -0.00000 -0.00006 -0.00007 -0.00013 -3.10535 D27 3.03985 -0.00000 -0.00002 -0.00016 -0.00017 3.03967 D28 0.02154 -0.00000 -0.00005 -0.00009 -0.00014 0.02140 D29 1.63939 0.00000 0.00021 -0.00014 0.00007 1.63946 D30 -1.60450 0.00000 0.00022 -0.00017 0.00005 -1.60445 D31 -1.61924 -0.00000 0.00024 -0.00020 0.00003 -1.61921 D32 1.42005 -0.00000 0.00025 -0.00024 0.00001 1.42007 D33 -0.11023 0.00000 -0.00003 0.00004 0.00001 -0.11021 D34 3.03933 -0.00000 -0.00002 -0.00003 -0.00005 3.03929 D35 3.13847 0.00000 -0.00004 0.00008 0.00004 3.13850 D36 0.00484 -0.00000 -0.00004 0.00001 -0.00002 0.00481 D37 3.01048 -0.00000 -0.00014 0.00015 0.00001 3.01049 D38 -0.14633 0.00000 -0.00017 0.00025 0.00007 -0.14625 D39 -0.13910 -0.00000 -0.00015 0.00022 0.00007 -0.13903 D40 2.98728 0.00000 -0.00018 0.00032 0.00014 2.98742 D41 2.91121 0.00000 0.00021 0.00035 0.00056 2.91177 D42 -0.25294 0.00000 0.00020 0.00041 0.00061 -0.25233 D43 -0.21509 0.00000 0.00024 0.00025 0.00049 -0.21460 D44 2.90394 0.00000 0.00023 0.00031 0.00054 2.90449 D45 3.13067 0.00000 -0.00001 0.00002 0.00001 3.13068 D46 -0.00922 0.00000 -0.00002 0.00004 0.00002 -0.00921 D47 0.01066 -0.00000 -0.00000 -0.00004 -0.00004 0.01062 D48 -3.12924 -0.00000 -0.00001 -0.00002 -0.00003 -3.12927 D49 -3.11932 -0.00000 0.00000 -0.00003 -0.00003 -3.11936 D50 -0.00196 0.00000 0.00002 -0.00001 0.00002 -0.00194 D51 -0.00053 0.00000 -0.00001 0.00003 0.00002 -0.00051 D52 3.11684 0.00000 0.00001 0.00006 0.00007 3.11691 D53 -0.01095 0.00000 0.00001 0.00002 0.00003 -0.01092 D54 3.13399 0.00000 0.00002 0.00002 0.00003 3.13403 D55 3.12889 0.00000 0.00002 0.00000 0.00002 3.12892 D56 -0.00934 0.00000 0.00002 -0.00000 0.00002 -0.00932 D57 0.00103 0.00000 -0.00001 0.00001 0.00000 0.00103 D58 -3.13765 -0.00000 0.00000 -0.00002 -0.00002 -3.13767 D59 3.13926 0.00000 -0.00001 0.00001 -0.00000 3.13926 D60 0.00058 -0.00000 -0.00000 -0.00002 -0.00002 0.00056 D61 0.00906 -0.00000 -0.00001 -0.00002 -0.00002 0.00903 D62 -3.13069 -0.00000 0.00000 -0.00001 -0.00001 -3.13070 D63 -3.13545 0.00000 -0.00001 0.00001 -0.00000 -3.13545 D64 0.00800 0.00000 -0.00000 0.00001 0.00001 0.00801 D65 -0.00929 0.00000 0.00001 -0.00000 0.00001 -0.00927 D66 -3.12707 -0.00000 -0.00001 -0.00003 -0.00004 -3.12711 D67 3.13046 -0.00000 0.00000 -0.00000 0.00000 3.13046 D68 0.01267 -0.00000 -0.00002 -0.00003 -0.00005 0.01263 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-4.720338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224068 -0.519093 0.278455 2 6 0 0.626876 -0.991984 1.526491 3 6 0 1.952695 -0.861211 1.926844 4 6 0 2.876239 -0.259799 1.080461 5 6 0 2.478662 0.217821 -0.170091 6 6 0 1.143839 0.084739 -0.564966 7 1 0 0.852223 0.459107 -1.537842 8 6 0 3.433325 0.886155 -1.096454 9 6 0 4.846149 1.161506 -0.643699 10 6 0 5.922183 0.396340 -0.834054 11 6 0 5.835816 -0.961216 -1.437196 12 6 0 7.095046 -1.694587 -1.776675 13 6 0 6.997336 -3.059374 -2.074213 14 6 0 8.126392 -3.790106 -2.408745 15 6 0 9.371063 -3.165220 -2.464150 16 6 0 9.479126 -1.808082 -2.182241 17 6 0 8.348862 -1.076766 -1.834859 18 1 0 8.452477 -0.019084 -1.632574 19 1 0 10.443317 -1.317011 -2.234193 20 1 0 10.253512 -3.735524 -2.729241 21 1 0 8.040126 -4.847112 -2.630250 22 1 0 6.020869 -3.524578 -2.037424 23 8 0 4.745903 -1.473955 -1.636429 24 1 0 6.889904 0.775177 -0.531990 25 1 0 4.974081 2.143777 -0.195353 26 8 0 3.092216 1.338990 -2.171742 27 1 0 3.910672 -0.169756 1.388385 28 1 0 2.267075 -1.231722 2.895118 29 1 0 -0.093254 -1.463329 2.185097 30 1 0 -0.808447 -0.623491 -0.032846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394086 0.000000 3 C 2.412961 1.391107 0.000000 4 C 2.782887 2.407212 1.389602 0.000000 5 C 2.414007 2.787675 2.416213 1.396449 0.000000 6 C 1.386344 2.408480 2.785352 2.413990 1.398353 7 H 2.156476 3.398026 3.867600 3.386588 2.138753 8 C 3.763566 4.275910 3.792873 2.522403 1.488691 9 C 5.003840 5.210519 4.367053 2.978823 2.592266 10 C 5.877432 5.961535 4.996081 3.657002 3.511489 11 C 5.884781 5.993117 5.138618 3.948377 3.777058 12 C 7.267440 7.296697 6.391740 5.293409 5.248754 13 C 7.606920 7.604074 6.803586 5.896866 5.897805 14 C 8.964781 8.919547 8.092608 7.225077 7.278180 15 C 9.909156 9.854389 8.923086 7.949118 8.013292 16 C 9.662950 9.632395 8.627184 7.525990 7.560392 17 C 8.413642 8.422288 7.423465 6.254289 6.237520 18 H 8.462195 8.495072 7.458270 6.205879 6.154790 19 H 10.553820 10.517172 9.466395 8.328583 8.369704 20 H 10.953603 10.877058 9.942051 9.001037 9.089911 21 H 9.395907 9.332566 8.585530 7.840826 7.914278 22 H 6.928140 6.943391 6.273674 5.501698 5.480849 23 O 5.002553 5.215625 4.568849 3.514443 3.186320 24 H 6.838518 6.825373 5.753231 4.447548 4.461017 25 H 5.466077 5.629915 4.760509 3.435960 3.152311 26 O 4.205022 5.018792 4.789343 3.630372 2.374885 27 H 3.865880 3.387986 2.145162 1.083040 2.151677 28 H 3.395385 2.149620 1.083359 2.146787 3.397271 29 H 2.151176 1.083750 2.148290 3.389188 3.871424 30 H 1.083464 2.151156 3.394231 3.866347 3.395840 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483243 2.653164 0.000000 9 C 3.856518 4.152626 1.508932 0.000000 10 C 4.796048 5.118960 2.550134 1.334003 0.000000 11 C 4.885638 5.183015 3.049729 2.472858 1.488018 12 C 6.328595 6.608197 4.531129 3.807681 2.576066 13 C 6.813715 7.101395 5.406051 4.948717 3.825690 14 C 8.195731 8.469228 6.753844 6.196277 4.986434 15 C 9.047450 9.304000 7.317168 6.519926 5.218878 16 C 8.699159 8.943089 6.707425 5.714021 4.396467 17 C 7.407704 7.658114 5.344231 4.324086 3.010054 18 H 7.386931 7.615871 5.128232 3.921385 2.685628 19 H 9.551519 9.778986 7.435615 6.324635 5.033549 20 H 10.112599 10.363329 8.398861 7.587487 6.278889 21 H 8.726244 9.000847 7.513021 7.088819 5.933447 22 H 6.243454 6.544785 5.199554 5.028103 4.102613 23 O 4.068468 4.348240 2.754007 2.818017 2.350626 24 H 5.787492 6.129048 3.504122 2.082945 1.082240 25 H 4.364288 4.650818 2.183467 1.087307 2.088151 26 O 2.819761 2.488693 1.215590 2.332959 3.269053 27 H 3.396426 4.279296 2.741757 2.603217 3.050554 28 H 3.868709 4.950943 4.666711 4.990230 5.469655 29 H 3.389655 4.295342 5.359610 6.268138 6.982774 30 H 2.143866 2.488947 4.626330 5.961025 6.854442 11 12 13 14 15 11 C 0.000000 12 C 1.496242 0.000000 13 C 2.481368 1.400257 0.000000 14 C 3.767395 2.419585 1.385875 0.000000 15 C 4.290715 2.795646 2.407869 1.393828 0.000000 16 C 3.813919 2.420992 2.781489 2.410314 1.390314 17 C 2.546937 1.398979 2.411358 2.782275 2.408846 18 H 2.787956 2.161178 3.399388 3.863856 3.381344 19 H 4.689441 3.400412 3.864739 3.393347 2.149066 20 H 5.374217 3.879268 3.389532 2.151822 1.083622 21 H 4.624127 3.400027 2.143034 1.083405 2.151219 22 H 2.639194 2.137923 1.082246 2.154441 3.396327 23 O 1.220863 2.363646 2.788218 4.169980 4.993756 24 H 2.223861 2.773276 4.134462 5.088509 5.041440 25 H 3.453367 4.661771 5.890370 7.074400 7.257157 26 O 3.654838 5.037987 5.882608 7.190739 7.732873 27 H 3.509487 4.741619 5.465068 6.730336 7.323298 28 H 5.619433 6.734181 7.099995 8.307098 9.106416 29 H 6.966132 8.211015 8.424105 9.699477 10.681068 30 H 6.799448 8.164153 8.427987 9.772600 10.770053 16 17 18 19 20 16 C 0.000000 17 C 1.390321 0.000000 18 H 2.134632 1.081826 0.000000 19 H 1.083288 2.145676 2.451531 0.000000 20 H 2.148003 3.390664 4.272977 2.475945 0.000000 21 H 3.392217 3.865679 4.947246 4.288799 2.478812 22 H 3.863531 3.384134 4.285453 4.946728 4.293994 23 O 4.776290 3.630213 3.981878 5.730836 6.053321 24 H 4.012559 2.693645 2.069727 4.461109 6.040546 25 H 6.313505 4.944595 4.340830 6.785754 8.298142 26 O 7.120168 5.794971 5.555849 7.816452 8.794638 27 H 6.814775 5.559631 5.456820 7.557428 8.360692 28 H 8.838860 7.706155 7.760778 9.652359 10.083929 29 H 10.527248 9.358354 9.470479 11.426761 11.677721 30 H 10.576262 9.343929 9.417491 11.486039 11.803484 21 22 23 24 25 21 H 0.000000 22 H 2.485546 0.000000 23 O 4.818482 2.447731 0.000000 24 H 6.110306 4.637828 3.297745 0.000000 25 H 8.012608 6.051383 3.900866 2.378396 0.000000 26 O 7.934727 5.678850 3.306645 4.174818 2.845209 27 H 7.421555 5.238695 3.398242 3.668319 2.998583 28 H 8.770909 6.608943 5.170898 6.094527 5.317226 29 H 10.039393 7.711091 6.166167 7.820356 6.660003 30 H 10.143112 7.685973 5.843421 7.840282 6.412629 26 27 28 29 30 26 O 0.000000 27 H 3.952301 0.000000 28 H 5.741297 2.469702 0.000000 29 H 6.081304 4.282465 2.475667 0.000000 30 H 4.862241 4.949329 4.289726 2.477115 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611714 -0.888197 0.722453 2 6 0 4.527951 -1.672615 -0.426959 3 6 0 3.510021 -1.451759 -1.349033 4 6 0 2.575152 -0.448912 -1.122514 5 6 0 2.654762 0.341648 0.025853 6 6 0 3.681919 0.115234 0.947305 7 1 0 3.728807 0.735966 1.832840 8 6 0 1.684855 1.438700 0.294105 9 6 0 0.648415 1.791193 -0.744363 10 6 0 -0.602860 1.336348 -0.827977 11 6 0 -1.121324 0.266316 0.066686 12 6 0 -2.577274 -0.076883 0.032594 13 6 0 -2.985994 -1.257891 0.664170 14 6 0 -4.322770 -1.623257 0.677855 15 6 0 -5.275680 -0.806782 0.071152 16 6 0 -4.883674 0.374201 -0.548995 17 6 0 -3.541369 0.735594 -0.573660 18 1 0 -3.259053 1.665241 -1.049475 19 1 0 -5.622818 1.016189 -1.012708 20 1 0 -6.321447 -1.090370 0.084847 21 1 0 -4.626844 -2.542786 1.163418 22 1 0 -2.233351 -1.873024 1.139982 23 8 0 -0.359291 -0.333833 0.808060 24 1 0 -1.260066 1.756581 -1.578129 25 1 0 0.968828 2.572968 -1.428761 26 8 0 1.764911 2.157616 1.271044 27 1 0 1.775972 -0.286208 -1.835126 28 1 0 3.442306 -2.063367 -2.240671 29 1 0 5.255763 -2.456345 -0.601809 30 1 0 5.403870 -1.062721 1.440732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351323 0.1931441 0.1802050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3387238831 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.45D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000009 0.000000 0.000002 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) = -767.575415349 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0041 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 -0.000002333 -0.000001001 -0.000000026 2 6 0.000001018 -0.000000575 0.000002094 3 6 -0.000003134 -0.000001758 0.000000554 4 6 0.000000567 0.000002762 -0.000004865 5 6 0.000002621 0.000000147 0.000000757 6 6 -0.000000341 0.000000694 -0.000001281 7 1 0.000000260 0.000000709 0.000000246 8 6 0.000003562 -0.000002672 0.000012058 9 6 -0.000004364 -0.000007167 -0.000006510 10 6 0.000009423 0.000008369 0.000004879 11 6 -0.000008255 -0.000007922 -0.000000940 12 6 0.000006564 -0.000000216 -0.000002159 13 6 -0.000002105 0.000001344 -0.000001272 14 6 0.000000301 -0.000001289 -0.000000621 15 6 -0.000000618 0.000002276 0.000000216 16 6 -0.000000756 0.000000030 0.000001009 17 6 0.000000202 -0.000000465 0.000000781 18 1 0.000001078 -0.000000923 -0.000000279 19 1 -0.000000005 0.000000140 0.000000672 20 1 0.000000160 -0.000000134 -0.000000226 21 1 0.000000038 0.000001051 -0.000000237 22 1 0.000000508 0.000000554 -0.000000588 23 8 0.000000628 0.000001893 0.000001700 24 1 -0.000002829 0.000000567 0.000000824 25 1 -0.000001302 0.000001657 0.000000535 26 8 -0.000001428 0.000003365 -0.000005229 27 1 -0.000000213 -0.000000486 -0.000000098 28 1 0.000000150 -0.000000682 -0.000000523 29 1 0.000000267 -0.000000092 -0.000001027 30 1 0.000000331 -0.000000176 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012058 RMS 0.000002971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006720 RMS 0.000001574 Search for a local minimum. Step number 21 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 18 19 21 DE= 8.96D-09 DEPred=-4.72D-09 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.18D-03 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00121 0.00393 0.00441 0.01023 0.01746 Eigenvalues --- 0.01780 0.01935 0.02047 0.02106 0.02121 Eigenvalues --- 0.02142 0.02149 0.02160 0.02180 0.02181 Eigenvalues --- 0.02184 0.02190 0.02192 0.02195 0.02202 Eigenvalues --- 0.02206 0.02216 0.02224 0.02283 0.04091 Eigenvalues --- 0.04398 0.04507 0.13885 0.15618 0.15883 Eigenvalues --- 0.15985 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16022 0.16035 0.16057 0.16090 0.20010 Eigenvalues --- 0.21786 0.22002 0.22022 0.22036 0.23116 Eigenvalues --- 0.23582 0.23781 0.24359 0.24821 0.24968 Eigenvalues --- 0.26375 0.27161 0.28779 0.31402 0.32515 Eigenvalues --- 0.33314 0.33698 0.34943 0.35120 0.35271 Eigenvalues --- 0.35339 0.35417 0.35606 0.35755 0.35805 Eigenvalues --- 0.35845 0.35979 0.36246 0.36989 0.41058 Eigenvalues --- 0.42182 0.42545 0.42961 0.43690 0.46205 Eigenvalues --- 0.46350 0.46659 0.46801 0.47020 0.48900 Eigenvalues --- 0.55056 0.60349 0.85663 0.98588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.22124763D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.68742 -0.68742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046423 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 0.00000 0.00000 0.00000 0.00001 2.63445 R2 2.61981 0.00000 0.00000 -0.00001 -0.00000 2.61981 R3 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R4 2.62881 -0.00000 0.00000 -0.00001 -0.00000 2.62881 R5 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R6 2.62597 0.00000 -0.00000 0.00001 0.00000 2.62597 R7 2.04725 -0.00000 0.00000 -0.00000 0.00000 2.04725 R8 2.63891 -0.00000 0.00000 -0.00001 -0.00001 2.63890 R9 2.04665 -0.00000 -0.00000 0.00000 0.00000 2.04665 R10 2.64250 0.00000 -0.00000 0.00001 0.00000 2.64251 R11 2.81322 -0.00000 0.00002 -0.00002 -0.00000 2.81322 R12 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R13 2.85147 -0.00000 0.00002 -0.00003 -0.00000 2.85147 R14 2.29713 0.00001 -0.00001 0.00001 0.00000 2.29713 R15 2.52090 0.00000 0.00001 -0.00000 0.00000 2.52090 R16 2.05471 0.00000 -0.00000 0.00001 0.00000 2.05472 R17 2.81195 0.00001 -0.00002 0.00003 0.00001 2.81195 R18 2.04514 -0.00000 0.00000 -0.00001 -0.00001 2.04513 R19 2.82749 0.00000 0.00000 0.00002 0.00002 2.82751 R20 2.30710 -0.00000 0.00001 -0.00001 -0.00000 2.30709 R21 2.64610 -0.00000 0.00001 -0.00001 0.00000 2.64611 R22 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R23 2.61892 -0.00000 -0.00000 0.00000 0.00000 2.61892 R24 2.04515 -0.00000 -0.00000 0.00000 -0.00000 2.04515 R25 2.63395 -0.00000 0.00000 -0.00000 -0.00000 2.63395 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.62731 -0.00000 -0.00000 0.00000 -0.00000 2.62731 R28 2.04775 0.00000 -0.00000 0.00000 0.00000 2.04775 R29 2.62733 -0.00000 0.00000 -0.00000 0.00000 2.62733 R30 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R31 2.04435 -0.00000 -0.00000 -0.00000 -0.00001 2.04435 A1 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A2 2.09427 0.00000 0.00001 -0.00000 0.00000 2.09427 A3 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A4 2.09571 -0.00000 -0.00000 -0.00000 -0.00000 2.09570 A5 2.09391 0.00000 0.00001 -0.00001 0.00000 2.09391 A6 2.09357 0.00000 -0.00001 0.00001 -0.00000 2.09357 A7 2.09303 0.00000 0.00001 -0.00000 0.00000 2.09303 A8 2.09629 0.00000 -0.00001 0.00001 -0.00000 2.09629 A9 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A10 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A11 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A12 2.09220 -0.00000 0.00000 -0.00000 0.00000 2.09221 A13 2.08530 0.00000 -0.00000 -0.00000 -0.00000 2.08530 A14 2.12731 -0.00000 0.00001 -0.00001 -0.00000 2.12731 A15 2.07048 0.00000 -0.00001 0.00001 0.00000 2.07048 A16 2.09782 -0.00000 0.00000 -0.00000 0.00000 2.09782 A17 2.11613 0.00000 -0.00001 0.00000 -0.00000 2.11612 A18 2.06923 -0.00000 0.00000 -0.00000 -0.00000 2.06923 A19 2.08937 0.00000 -0.00002 0.00003 0.00001 2.08938 A20 2.13855 0.00000 0.00000 -0.00000 0.00000 2.13855 A21 2.04899 -0.00000 0.00002 -0.00003 -0.00001 2.04898 A22 2.22403 0.00001 -0.00001 0.00004 0.00002 2.22406 A23 1.98094 -0.00000 0.00001 -0.00003 -0.00002 1.98092 A24 2.07386 -0.00000 0.00001 -0.00000 0.00000 2.07386 A25 2.13450 -0.00001 0.00000 -0.00003 -0.00003 2.13447 A26 2.07220 0.00000 -0.00003 0.00001 -0.00002 2.07218 A27 2.07646 0.00001 0.00003 0.00002 0.00005 2.07651 A28 2.08321 0.00000 0.00001 0.00001 0.00003 2.08324 A29 2.09569 -0.00000 -0.00001 -0.00002 -0.00002 2.09567 A30 2.10418 0.00000 -0.00001 0.00000 -0.00001 2.10417 A31 2.05693 -0.00000 -0.00001 -0.00002 -0.00003 2.05690 A32 2.14987 0.00000 0.00002 0.00002 0.00004 2.14991 A33 2.07617 0.00000 -0.00001 0.00000 -0.00001 2.07616 A34 2.10407 -0.00000 0.00001 -0.00000 0.00001 2.10408 A35 2.06542 0.00000 -0.00002 0.00001 -0.00001 2.06541 A36 2.11369 0.00000 0.00001 -0.00000 0.00000 2.11370 A37 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A38 2.09313 0.00000 0.00000 -0.00000 0.00000 2.09313 A39 2.09483 0.00000 -0.00000 0.00000 0.00000 2.09483 A40 2.09321 0.00000 -0.00001 0.00000 -0.00000 2.09321 A41 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A42 2.09444 0.00000 0.00000 -0.00000 0.00000 2.09445 A43 2.09547 0.00000 0.00000 -0.00000 0.00000 2.09547 A44 2.09665 0.00000 0.00001 -0.00000 0.00000 2.09666 A45 2.09106 -0.00000 -0.00001 0.00001 -0.00001 2.09106 A46 2.10214 -0.00000 0.00001 -0.00000 0.00000 2.10215 A47 2.10578 0.00000 0.00001 0.00001 0.00002 2.10580 A48 2.07501 -0.00000 -0.00002 -0.00000 -0.00002 2.07499 D1 -0.00213 -0.00000 0.00001 -0.00001 -0.00000 -0.00213 D2 3.14100 0.00000 0.00001 -0.00000 0.00001 3.14101 D3 3.13938 -0.00000 0.00002 -0.00001 0.00000 3.13938 D4 -0.00068 0.00000 0.00002 -0.00001 0.00001 -0.00067 D5 0.00384 0.00000 -0.00001 0.00001 0.00000 0.00384 D6 -3.14121 0.00000 -0.00001 0.00001 0.00000 -3.14121 D7 -3.13767 0.00000 -0.00002 0.00002 0.00000 -3.13767 D8 0.00047 0.00000 -0.00002 0.00002 0.00000 0.00047 D9 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D10 -3.13773 0.00000 -0.00001 0.00001 -0.00000 -3.13773 D11 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13873 D12 0.00232 0.00000 -0.00001 0.00000 -0.00001 0.00232 D13 0.00306 -0.00000 -0.00000 -0.00000 -0.00001 0.00305 D14 -3.12832 0.00000 -0.00000 0.00000 0.00000 -3.12832 D15 3.13948 -0.00000 0.00000 -0.00001 -0.00000 3.13948 D16 0.00810 0.00000 0.00000 -0.00000 0.00000 0.00810 D17 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D18 3.12527 0.00000 -0.00000 0.00001 0.00000 3.12527 D19 3.13002 -0.00000 0.00000 0.00000 0.00000 3.13002 D20 -0.02654 0.00000 -0.00001 0.00000 -0.00000 -0.02655 D21 -0.00210 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D22 -3.14033 -0.00000 0.00000 -0.00001 -0.00001 -3.14034 D23 -3.12921 -0.00000 0.00001 -0.00001 -0.00000 -3.12921 D24 0.01575 -0.00000 0.00001 -0.00001 -0.00000 0.01575 D25 -0.08707 -0.00000 -0.00011 0.00008 -0.00003 -0.08710 D26 -3.10535 -0.00000 -0.00009 0.00009 -0.00000 -3.10535 D27 3.03967 -0.00000 -0.00012 0.00008 -0.00004 3.03964 D28 0.02140 -0.00000 -0.00009 0.00009 -0.00001 0.02139 D29 1.63946 -0.00000 0.00005 -0.00021 -0.00017 1.63930 D30 -1.60445 0.00000 0.00003 -0.00018 -0.00015 -1.60460 D31 -1.61921 -0.00000 0.00002 -0.00022 -0.00019 -1.61940 D32 1.42007 -0.00000 0.00001 -0.00018 -0.00018 1.41989 D33 -0.11021 0.00000 0.00001 0.00006 0.00007 -0.11014 D34 3.03929 0.00000 -0.00003 0.00007 0.00003 3.03932 D35 3.13850 0.00000 0.00003 0.00003 0.00005 3.13856 D36 0.00481 0.00000 -0.00002 0.00003 0.00002 0.00483 D37 3.01049 -0.00000 0.00001 0.00014 0.00014 3.01063 D38 -0.14625 0.00000 0.00005 0.00011 0.00016 -0.14609 D39 -0.13903 -0.00000 0.00005 0.00013 0.00018 -0.13885 D40 2.98742 0.00000 0.00009 0.00011 0.00020 2.98762 D41 2.91177 0.00000 0.00038 0.00008 0.00047 2.91223 D42 -0.25233 0.00000 0.00042 0.00008 0.00049 -0.25184 D43 -0.21460 0.00000 0.00034 0.00011 0.00045 -0.21416 D44 2.90449 0.00000 0.00037 0.00010 0.00048 2.90496 D45 3.13068 0.00000 0.00001 0.00002 0.00003 3.13071 D46 -0.00921 0.00000 0.00001 0.00001 0.00002 -0.00919 D47 0.01062 0.00000 -0.00003 0.00003 -0.00000 0.01061 D48 -3.12927 0.00000 -0.00002 0.00002 -0.00001 -3.12928 D49 -3.11936 -0.00000 -0.00002 -0.00003 -0.00005 -3.11941 D50 -0.00194 -0.00000 0.00001 -0.00002 -0.00001 -0.00196 D51 -0.00051 -0.00000 0.00001 -0.00004 -0.00002 -0.00053 D52 3.11691 -0.00000 0.00005 -0.00003 0.00002 3.11692 D53 -0.01092 0.00000 0.00002 -0.00000 0.00002 -0.01091 D54 3.13403 -0.00000 0.00002 -0.00001 0.00001 3.13404 D55 3.12892 0.00000 0.00002 0.00001 0.00002 3.12894 D56 -0.00932 -0.00000 0.00002 -0.00000 0.00002 -0.00930 D57 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D58 -3.13767 -0.00000 -0.00001 0.00000 -0.00001 -3.13768 D59 3.13926 0.00000 -0.00000 -0.00000 -0.00000 3.13926 D60 0.00056 -0.00000 -0.00001 0.00001 -0.00000 0.00056 D61 0.00903 -0.00000 -0.00002 0.00000 -0.00001 0.00902 D62 -3.13070 -0.00000 -0.00001 0.00000 -0.00000 -3.13070 D63 -3.13545 -0.00000 -0.00000 -0.00001 -0.00001 -3.13546 D64 0.00801 -0.00000 0.00001 -0.00001 -0.00000 0.00800 D65 -0.00927 0.00000 0.00001 0.00002 0.00003 -0.00925 D66 -3.12711 0.00000 -0.00002 0.00001 -0.00001 -3.12712 D67 3.13046 0.00000 0.00000 0.00002 0.00002 3.13048 D68 0.01263 0.00000 -0.00003 0.00002 -0.00002 0.01261 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.758719D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224201 -0.519296 0.278662 2 6 0 0.627218 -0.992168 1.526641 3 6 0 1.953079 -0.861289 1.926811 4 6 0 2.876460 -0.259789 1.080311 5 6 0 2.478678 0.217805 -0.170182 6 6 0 1.143808 0.084620 -0.564875 7 1 0 0.852030 0.458976 -1.537707 8 6 0 3.433161 0.886226 -1.096668 9 6 0 4.846011 1.161734 -0.644093 10 6 0 5.922088 0.396616 -0.834404 11 6 0 5.835745 -0.961015 -1.437386 12 6 0 7.094974 -1.694487 -1.776694 13 6 0 6.997108 -3.059181 -2.074620 14 6 0 8.126132 -3.790039 -2.408988 15 6 0 9.370939 -3.165376 -2.463821 16 6 0 9.479168 -1.808334 -2.181517 17 6 0 8.348927 -1.076891 -1.834325 18 1 0 8.452705 -0.019289 -1.631721 19 1 0 10.443467 -1.317430 -2.233018 20 1 0 10.253366 -3.735780 -2.728775 21 1 0 8.039735 -4.846969 -2.630805 22 1 0 6.020541 -3.524208 -2.038252 23 8 0 4.745827 -1.473730 -1.636648 24 1 0 6.889788 0.775584 -0.532452 25 1 0 4.973901 2.144088 -0.195913 26 8 0 3.091873 1.339039 -2.171909 27 1 0 3.910928 -0.169665 1.388096 28 1 0 2.267623 -1.231784 2.895038 29 1 0 -0.092780 -1.463585 2.185339 30 1 0 -0.808347 -0.623773 -0.032502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.412960 1.391105 0.000000 4 C 2.782888 2.407215 1.389603 0.000000 5 C 2.414010 2.787678 2.416211 1.396445 0.000000 6 C 1.386343 2.408480 2.785348 2.413988 1.398355 7 H 2.156474 3.398026 3.867595 3.386585 2.138754 8 C 3.763569 4.275913 3.792871 2.522400 1.488691 9 C 5.003845 5.210527 4.367060 2.978829 2.592269 10 C 5.877392 5.961452 4.995965 3.656890 3.511444 11 C 5.884672 5.992928 5.138371 3.948149 3.776947 12 C 7.267261 7.296379 6.391342 5.293079 5.248613 13 C 7.606657 7.603757 6.803265 5.896603 5.897604 14 C 8.964471 8.919135 8.092176 7.224744 7.277967 15 C 9.908874 9.853897 8.922506 7.948683 8.013112 16 C 9.662738 9.631904 8.626544 7.525507 7.560262 17 C 8.413489 8.421880 7.422903 6.253850 6.237422 18 H 8.462142 8.494704 7.457697 6.205437 6.154779 19 H 10.553623 10.516634 9.465671 8.328045 8.369594 20 H 10.953292 10.876521 9.941425 9.000577 9.089720 21 H 9.395548 9.332163 8.585155 7.840536 7.914036 22 H 6.927852 6.943170 6.273524 5.501555 5.480615 23 O 5.002446 5.215481 4.568672 3.514263 3.186186 24 H 6.838471 6.825292 5.753123 4.447449 4.460970 25 H 5.466122 5.630004 4.760631 3.436077 3.152359 26 O 4.205027 5.018797 4.789342 3.630370 2.374886 27 H 3.865882 3.387987 2.145164 1.083040 2.151674 28 H 3.395385 2.149618 1.083360 2.146786 3.397267 29 H 2.151181 1.083750 2.148288 3.389189 3.871427 30 H 1.083464 2.151160 3.394230 3.866348 3.395842 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483246 2.653167 0.000000 9 C 3.856521 4.152626 1.508931 0.000000 10 C 4.796034 5.118986 2.550149 1.334004 0.000000 11 C 4.885581 5.183036 3.049721 2.472843 1.488020 12 C 6.328515 6.608243 4.531158 3.807706 2.576099 13 C 6.813511 7.101246 5.405955 4.948712 3.825747 14 C 8.195522 8.469110 6.753785 6.196298 4.986502 15 C 9.047329 9.304055 7.317226 6.519990 5.218943 16 C 8.699139 8.943304 6.707589 5.714116 4.396514 17 C 7.407722 7.658351 5.344410 4.324178 3.010085 18 H 7.387078 7.616288 5.128553 3.921539 2.685649 19 H 9.551550 9.779302 7.435844 6.324750 5.033581 20 H 10.112466 10.363385 8.398923 7.587558 6.278957 21 H 8.725964 9.000612 7.512897 7.088823 5.933521 22 H 6.243156 6.544448 5.199331 5.028047 4.102658 23 O 4.068377 4.348195 2.753918 2.817955 2.350612 24 H 5.787467 6.129054 3.504120 2.082931 1.082236 25 H 4.364304 4.650789 2.183450 1.087309 2.088154 26 O 2.819766 2.488698 1.215591 2.332951 3.269128 27 H 3.396426 4.279295 2.741754 2.603227 3.050401 28 H 3.868705 4.950939 4.666707 4.990236 5.469510 29 H 3.389656 4.295344 5.359612 6.268145 6.982682 30 H 2.143864 2.488943 4.626331 5.961027 6.854415 11 12 13 14 15 11 C 0.000000 12 C 1.496251 0.000000 13 C 2.481357 1.400260 0.000000 14 C 3.767394 2.419591 1.385875 0.000000 15 C 4.290731 2.795653 2.407868 1.393828 0.000000 16 C 3.813949 2.420996 2.781486 2.410312 1.390314 17 C 2.546973 1.398980 2.411355 2.782274 2.408847 18 H 2.788026 2.161189 3.399392 3.863852 3.381333 19 H 4.689474 3.400413 3.864735 3.393347 2.149068 20 H 5.374233 3.879275 3.389531 2.151821 1.083623 21 H 4.624117 3.400032 2.143035 1.083405 2.151219 22 H 2.639156 2.137919 1.082246 2.154443 3.396328 23 O 1.220861 2.363649 2.788143 4.169923 4.993750 24 H 2.223891 2.773354 4.134637 5.088698 5.041574 25 H 3.453360 4.661811 5.890409 7.074470 7.257256 26 O 3.654943 5.038184 5.882573 7.190787 7.733153 27 H 3.509203 4.741216 5.464816 6.730000 7.322791 28 H 5.619138 6.733683 7.099642 8.306593 9.105671 29 H 6.965926 8.210654 8.423758 9.699008 10.680486 30 H 6.799367 8.164014 8.427728 9.772300 10.769816 16 17 18 19 20 16 C 0.000000 17 C 1.390322 0.000000 18 H 2.134616 1.081823 0.000000 19 H 1.083288 2.145673 2.451502 0.000000 20 H 2.148004 3.390667 4.272963 2.475951 0.000000 21 H 3.392215 3.865678 4.947242 4.288800 2.478810 22 H 3.863528 3.384129 4.285458 4.946725 4.293995 23 O 4.776332 3.630273 3.982005 5.730897 6.053312 24 H 4.012597 2.693626 2.069522 4.461083 6.040687 25 H 6.313612 4.944684 4.340947 6.785872 8.298252 26 O 7.120645 5.795455 5.556562 7.817065 8.794935 27 H 6.814152 5.559037 5.456156 7.556712 8.360163 28 H 8.837997 7.705396 7.759956 9.651358 10.083122 29 H 10.526655 9.357866 9.470019 11.426100 11.677077 30 H 10.576125 9.343851 9.417536 11.485938 11.803219 21 22 23 24 25 21 H 0.000000 22 H 2.485551 0.000000 23 O 4.818393 2.447578 0.000000 24 H 6.110529 4.638021 3.297761 0.000000 25 H 8.012672 6.051384 3.900813 2.378379 0.000000 26 O 7.934647 5.678568 3.306621 4.174861 2.845118 27 H 7.421306 5.238634 3.398046 3.668189 2.998741 28 H 8.770506 6.608854 5.170707 6.094393 5.317370 29 H 10.038941 7.710874 6.166021 7.820264 6.660100 30 H 10.142737 7.685653 5.843335 7.840245 6.412656 26 27 28 29 30 26 O 0.000000 27 H 3.952300 0.000000 28 H 5.741295 2.469701 0.000000 29 H 6.081310 4.282465 2.475663 0.000000 30 H 4.862243 4.949330 4.289727 2.477123 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611584 -0.888490 0.722213 2 6 0 4.527583 -1.672912 -0.427181 3 6 0 3.509572 -1.451933 -1.349133 4 6 0 2.574859 -0.448960 -1.122518 5 6 0 2.654703 0.341598 0.025829 6 6 0 3.681945 0.115063 0.947162 7 1 0 3.729020 0.735801 1.832683 8 6 0 1.684969 1.438777 0.294184 9 6 0 0.648478 1.791428 -0.744178 10 6 0 -0.602817 1.336639 -0.827805 11 6 0 -1.121276 0.266560 0.066810 12 6 0 -2.577205 -0.076763 0.032644 13 6 0 -2.985898 -1.257531 0.664692 14 6 0 -4.322634 -1.623047 0.678327 15 6 0 -5.275537 -0.806970 0.071079 16 6 0 -4.883564 0.373771 -0.549549 17 6 0 -3.541300 0.735321 -0.574138 18 1 0 -3.259038 1.664778 -1.050350 19 1 0 -5.622701 1.015456 -1.013695 20 1 0 -6.321272 -1.090679 0.084726 21 1 0 -4.626681 -2.542385 1.164269 22 1 0 -2.233257 -1.872359 1.140900 23 8 0 -0.359238 -0.333520 0.808232 24 1 0 -1.260010 1.756989 -1.577898 25 1 0 0.968900 2.573275 -1.428492 26 8 0 1.765227 2.157691 1.271109 27 1 0 1.775616 -0.286162 -1.835037 28 1 0 3.441670 -2.063542 -2.240757 29 1 0 5.255267 -2.456743 -0.602109 30 1 0 5.403802 -1.063104 1.440401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0350076 0.1931540 0.1802142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3443484717 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.45D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000023 -0.000009 0.000011 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) = -767.575415339 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0041 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 -0.000001356 -0.000001256 0.000001852 2 6 0.000000191 -0.000000443 -0.000000107 3 6 -0.000001501 -0.000001412 0.000001745 4 6 0.000000672 0.000001086 -0.000002720 5 6 0.000000394 0.000000424 -0.000000676 6 6 0.000001045 0.000000902 -0.000001782 7 1 0.000000323 0.000000708 -0.000000041 8 6 0.000004050 -0.000000606 0.000010180 9 6 -0.000004515 -0.000006485 -0.000004305 10 6 0.000005980 0.000007108 0.000003718 11 6 -0.000001355 -0.000005119 0.000001190 12 6 0.000003090 -0.000000171 -0.000002958 13 6 -0.000000490 0.000000529 -0.000000282 14 6 -0.000001147 -0.000000515 -0.000000156 15 6 0.000000010 0.000002370 0.000000017 16 6 -0.000001770 -0.000000278 0.000000498 17 6 0.000000671 -0.000000383 0.000001227 18 1 -0.000000013 -0.000000087 -0.000000102 19 1 0.000000257 -0.000000237 0.000000757 20 1 0.000000314 0.000000111 -0.000000251 21 1 -0.000000073 0.000001053 -0.000000320 22 1 0.000000995 0.000000424 -0.000000619 23 8 -0.000001546 0.000000373 -0.000000125 24 1 -0.000000961 -0.000000286 -0.000000117 25 1 -0.000000540 0.000000728 0.000000403 26 8 -0.000001873 0.000002527 -0.000004796 27 1 -0.000000885 -0.000000310 0.000000036 28 1 0.000000010 -0.000000638 -0.000000755 29 1 0.000000015 0.000000185 -0.000001164 30 1 0.000000006 -0.000000302 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010180 RMS 0.000002204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005904 RMS 0.000001090 Search for a local minimum. Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 10 13 14 15 16 17 18 19 20 22 DE= 1.04D-08 DEPred=-1.76D-09 R=-5.91D+00 Trust test=-5.91D+00 RLast= 1.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 1 1 0 0 0 -1 -1 0 -1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00117 0.00239 0.00450 0.01019 0.01747 Eigenvalues --- 0.01778 0.01937 0.02072 0.02110 0.02130 Eigenvalues --- 0.02141 0.02150 0.02160 0.02180 0.02183 Eigenvalues --- 0.02184 0.02190 0.02192 0.02197 0.02202 Eigenvalues --- 0.02209 0.02217 0.02225 0.02293 0.04095 Eigenvalues --- 0.04351 0.04521 0.13652 0.15638 0.15928 Eigenvalues --- 0.15988 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16024 0.16046 0.16053 0.16157 0.20317 Eigenvalues --- 0.21649 0.22010 0.22023 0.22081 0.23054 Eigenvalues --- 0.23642 0.23791 0.24360 0.24816 0.25412 Eigenvalues --- 0.26635 0.27280 0.28981 0.31959 0.32426 Eigenvalues --- 0.33320 0.33975 0.34974 0.35118 0.35273 Eigenvalues --- 0.35349 0.35429 0.35609 0.35753 0.35802 Eigenvalues --- 0.35849 0.35980 0.36365 0.36962 0.41073 Eigenvalues --- 0.42259 0.42579 0.42898 0.43489 0.46285 Eigenvalues --- 0.46486 0.46665 0.46829 0.47043 0.48483 Eigenvalues --- 0.55631 0.60247 0.85750 0.99292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.26219320D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80147 -0.80147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032175 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R2 2.61981 0.00000 -0.00000 0.00001 0.00001 2.61981 R3 2.04745 -0.00000 -0.00000 0.00000 -0.00000 2.04745 R4 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R5 2.04799 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 R6 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R7 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R8 2.63890 -0.00000 -0.00001 0.00000 -0.00000 2.63889 R9 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R10 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R11 2.81322 -0.00000 -0.00000 -0.00000 -0.00000 2.81322 R12 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R13 2.85147 -0.00000 -0.00000 -0.00001 -0.00001 2.85146 R14 2.29713 0.00001 0.00000 0.00000 0.00001 2.29714 R15 2.52090 0.00000 0.00000 0.00000 0.00000 2.52090 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R17 2.81195 0.00000 0.00000 0.00000 0.00001 2.81196 R18 2.04513 -0.00000 -0.00001 -0.00000 -0.00001 2.04512 R19 2.82751 0.00000 0.00001 -0.00001 0.00001 2.82751 R20 2.30709 0.00000 -0.00000 0.00000 0.00000 2.30710 R21 2.64611 -0.00000 0.00000 -0.00000 0.00000 2.64611 R22 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R23 2.61892 -0.00000 0.00000 -0.00001 -0.00000 2.61892 R24 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04515 R25 2.63395 0.00000 -0.00000 0.00000 0.00000 2.63396 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.62731 -0.00000 -0.00000 -0.00000 -0.00000 2.62731 R28 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R29 2.62733 -0.00000 0.00000 -0.00000 -0.00000 2.62733 R30 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R31 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04434 A1 2.09519 0.00000 -0.00000 0.00000 0.00000 2.09519 A2 2.09427 -0.00000 0.00000 -0.00000 0.00000 2.09427 A3 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09372 A4 2.09570 0.00000 -0.00000 0.00000 0.00000 2.09570 A5 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A6 2.09357 0.00000 -0.00000 0.00000 0.00000 2.09357 A7 2.09303 -0.00000 0.00000 -0.00001 -0.00000 2.09303 A8 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A9 2.09385 -0.00000 -0.00000 0.00000 -0.00000 2.09385 A10 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A11 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A12 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A13 2.08530 0.00000 -0.00000 0.00000 0.00000 2.08530 A14 2.12731 -0.00000 -0.00000 0.00000 0.00000 2.12731 A15 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A16 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A17 2.11612 0.00000 -0.00000 0.00000 0.00000 2.11613 A18 2.06923 -0.00000 -0.00000 0.00000 0.00000 2.06923 A19 2.08938 0.00000 0.00001 0.00000 0.00001 2.08939 A20 2.13855 -0.00000 0.00000 -0.00001 -0.00001 2.13854 A21 2.04898 -0.00000 -0.00001 0.00001 -0.00000 2.04898 A22 2.22406 0.00001 0.00002 0.00002 0.00004 2.22409 A23 1.98092 -0.00000 -0.00002 -0.00001 -0.00003 1.98089 A24 2.07386 -0.00000 0.00000 -0.00001 -0.00001 2.07385 A25 2.13447 -0.00000 -0.00002 -0.00000 -0.00002 2.13445 A26 2.07218 0.00000 -0.00002 0.00001 -0.00001 2.07217 A27 2.07651 0.00000 0.00004 -0.00000 0.00003 2.07654 A28 2.08324 -0.00000 0.00002 -0.00000 0.00002 2.08326 A29 2.09567 -0.00000 -0.00002 0.00000 -0.00002 2.09565 A30 2.10417 0.00000 -0.00000 0.00000 -0.00000 2.10417 A31 2.05690 -0.00000 -0.00002 0.00001 -0.00002 2.05688 A32 2.14991 -0.00000 0.00003 -0.00001 0.00002 2.14993 A33 2.07616 0.00000 -0.00001 0.00000 -0.00001 2.07616 A34 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A35 2.06541 0.00000 -0.00001 0.00000 -0.00001 2.06540 A36 2.11370 -0.00000 0.00000 -0.00000 0.00000 2.11370 A37 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A38 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A39 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A40 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A41 2.09552 -0.00000 -0.00000 0.00000 0.00000 2.09552 A42 2.09445 -0.00000 0.00000 -0.00000 0.00000 2.09445 A43 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A44 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A45 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09105 A46 2.10215 -0.00000 0.00000 -0.00000 0.00000 2.10215 A47 2.10580 0.00000 0.00002 -0.00000 0.00001 2.10582 A48 2.07499 0.00000 -0.00002 0.00001 -0.00001 2.07498 D1 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D2 3.14101 -0.00000 0.00000 -0.00001 -0.00000 3.14100 D3 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D4 -0.00067 -0.00000 0.00001 -0.00001 -0.00000 -0.00067 D5 0.00384 0.00000 0.00000 -0.00000 0.00000 0.00385 D6 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D7 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D8 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D9 -0.00132 0.00000 0.00000 -0.00001 -0.00000 -0.00132 D10 -3.13773 0.00000 -0.00000 -0.00000 -0.00000 -3.13773 D11 3.13873 0.00000 -0.00000 0.00000 -0.00000 3.13873 D12 0.00232 0.00000 -0.00001 0.00001 0.00000 0.00232 D13 0.00305 -0.00000 -0.00001 0.00001 0.00000 0.00305 D14 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12832 D15 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13947 D16 0.00810 -0.00000 0.00000 -0.00001 -0.00000 0.00810 D17 -0.00135 0.00000 0.00001 -0.00001 0.00000 -0.00134 D18 3.12527 0.00000 0.00000 -0.00000 0.00000 3.12527 D19 3.13002 0.00000 0.00000 0.00000 0.00001 3.13003 D20 -0.02655 0.00000 -0.00000 0.00001 0.00000 -0.02654 D21 -0.00211 -0.00000 -0.00001 0.00000 -0.00000 -0.00211 D22 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D23 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D24 0.01575 -0.00000 -0.00000 -0.00000 -0.00000 0.01574 D25 -0.08710 -0.00000 -0.00003 0.00002 -0.00001 -0.08711 D26 -3.10535 -0.00000 -0.00000 0.00001 0.00001 -3.10534 D27 3.03964 -0.00000 -0.00003 0.00002 -0.00001 3.03963 D28 0.02139 0.00000 -0.00001 0.00001 0.00001 0.02139 D29 1.63930 0.00000 -0.00013 0.00006 -0.00008 1.63922 D30 -1.60460 -0.00000 -0.00012 0.00002 -0.00010 -1.60470 D31 -1.61940 -0.00000 -0.00016 0.00007 -0.00009 -1.61949 D32 1.41989 -0.00000 -0.00014 0.00003 -0.00012 1.41977 D33 -0.11014 0.00000 0.00006 -0.00003 0.00003 -0.11011 D34 3.03932 -0.00000 0.00003 -0.00006 -0.00003 3.03929 D35 3.13856 0.00000 0.00004 0.00002 0.00006 3.13861 D36 0.00483 -0.00000 0.00001 -0.00001 -0.00000 0.00483 D37 3.01063 -0.00000 0.00012 -0.00009 0.00002 3.01065 D38 -0.14609 0.00000 0.00013 -0.00005 0.00008 -0.14601 D39 -0.13885 -0.00000 0.00014 -0.00006 0.00008 -0.13877 D40 2.98762 0.00000 0.00016 -0.00002 0.00014 2.98775 D41 2.91223 0.00000 0.00037 0.00005 0.00042 2.91266 D42 -0.25184 0.00000 0.00040 0.00007 0.00047 -0.25136 D43 -0.21416 0.00000 0.00036 0.00001 0.00037 -0.21379 D44 2.90496 0.00000 0.00038 0.00004 0.00042 2.90538 D45 3.13071 0.00000 0.00002 0.00000 0.00003 3.13074 D46 -0.00919 0.00000 0.00002 0.00001 0.00003 -0.00915 D47 0.01061 -0.00000 -0.00000 -0.00002 -0.00002 0.01060 D48 -3.12928 -0.00000 -0.00001 -0.00001 -0.00002 -3.12929 D49 -3.11941 -0.00000 -0.00004 -0.00001 -0.00005 -3.11946 D50 -0.00196 -0.00000 -0.00001 -0.00002 -0.00003 -0.00199 D51 -0.00053 -0.00000 -0.00002 0.00001 -0.00000 -0.00053 D52 3.11692 -0.00000 0.00001 0.00000 0.00002 3.11694 D53 -0.01091 0.00000 0.00001 0.00001 0.00002 -0.01088 D54 3.13404 0.00000 0.00001 0.00001 0.00002 3.13406 D55 3.12894 0.00000 0.00002 0.00000 0.00002 3.12896 D56 -0.00930 0.00000 0.00001 0.00000 0.00002 -0.00929 D57 0.00102 0.00000 -0.00001 0.00000 -0.00001 0.00101 D58 -3.13768 -0.00000 -0.00001 -0.00000 -0.00001 -3.13769 D59 3.13926 0.00000 -0.00000 0.00000 -0.00000 3.13926 D60 0.00056 -0.00000 -0.00000 -0.00000 -0.00001 0.00055 D61 0.00902 -0.00000 -0.00001 -0.00001 -0.00002 0.00900 D62 -3.13070 -0.00000 -0.00000 -0.00001 -0.00002 -3.13072 D63 -3.13546 -0.00000 -0.00001 -0.00000 -0.00001 -3.13547 D64 0.00800 -0.00000 -0.00000 -0.00001 -0.00001 0.00799 D65 -0.00925 0.00000 0.00002 -0.00000 0.00002 -0.00922 D66 -3.12712 0.00000 -0.00001 0.00001 0.00000 -3.12712 D67 3.13048 0.00000 0.00002 0.00000 0.00002 3.13050 D68 0.01261 0.00000 -0.00001 0.00001 -0.00000 0.01261 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.001812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3863 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,27) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4887 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5089 -DE/DX = 0.0 ! ! R14 R(8,26) 1.2156 -DE/DX = 0.0 ! ! R15 R(9,10) 1.334 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0873 -DE/DX = 0.0 ! ! R17 R(10,11) 1.488 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0822 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4963 -DE/DX = 0.0 ! ! R20 R(11,23) 1.2209 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4003 -DE/DX = 0.0 ! ! R22 R(12,17) 1.399 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3859 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0822 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0456 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.9927 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.9617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.075 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.9723 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.9526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9218 -DE/DX = 0.0 ! ! A8 A(2,3,28) 120.1086 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.9689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2819 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.8409 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8745 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4788 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.8858 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6299 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1964 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.245 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5583 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.7126 -DE/DX = 0.0 ! ! A20 A(5,8,26) 122.5298 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.398 -DE/DX = 0.0 ! ! A22 A(8,9,10) 127.429 -DE/DX = 0.0 ! ! A23 A(8,9,25) 113.4982 -DE/DX = 0.0 ! ! A24 A(10,9,25) 118.8234 -DE/DX = 0.0 ! ! A25 A(9,10,11) 122.2962 -DE/DX = 0.0 ! ! A26 A(9,10,24) 118.727 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.9753 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.3611 -DE/DX = 0.0 ! ! A29 A(10,11,23) 120.0729 -DE/DX = 0.0 ! ! A30 A(12,11,23) 120.5603 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.8517 -DE/DX = 0.0 ! ! A32 A(11,12,17) 123.1806 -DE/DX = 0.0 ! ! A33 A(13,12,17) 118.9555 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5548 -DE/DX = 0.0 ! ! A35 A(12,13,22) 118.3391 -DE/DX = 0.0 ! ! A36 A(14,13,22) 121.1059 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.0471 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.9277 -DE/DX = 0.0 ! ! A39 A(15,14,21) 120.0249 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.932 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.0647 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.003 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0615 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1296 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.8088 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.444 -DE/DX = 0.0 ! ! A47 A(12,17,18) 120.6536 -DE/DX = 0.0 ! ! A48 A(16,17,18) 118.8882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1221 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9664 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.8732 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0383 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2202 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9779 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7751 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0268 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0755 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) -179.7788 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8361 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.1327 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1749 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) -179.2395 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 179.8787 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.4643 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0771 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.0647 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 179.337 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -1.5211 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1208 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.928 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.2907 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.9022 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -4.9906 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -177.9234 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 174.1583 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 1.2255 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 93.9248 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) -91.9368 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) -92.7848 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 81.3537 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) -6.3106 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 174.1402 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 179.826 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 0.2768 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 172.4964 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -8.3704 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) -7.9555 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 171.1778 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 166.8587 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -14.4291 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -12.2702 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 166.442 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.3763 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.5263 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.6082 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -179.2945 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -178.7289 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.1122 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.0303 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 178.5865 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.625 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.5671 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 179.275 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.533 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0584 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.7759 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.8661 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0319 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.5169 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.376 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.6488 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.4584 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.5298 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.1707 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.3634 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.7225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224201 -0.519296 0.278662 2 6 0 0.627218 -0.992168 1.526641 3 6 0 1.953079 -0.861289 1.926811 4 6 0 2.876460 -0.259789 1.080311 5 6 0 2.478678 0.217805 -0.170182 6 6 0 1.143808 0.084620 -0.564875 7 1 0 0.852030 0.458976 -1.537707 8 6 0 3.433161 0.886226 -1.096668 9 6 0 4.846011 1.161734 -0.644093 10 6 0 5.922088 0.396616 -0.834404 11 6 0 5.835745 -0.961015 -1.437386 12 6 0 7.094974 -1.694487 -1.776694 13 6 0 6.997108 -3.059181 -2.074620 14 6 0 8.126132 -3.790039 -2.408988 15 6 0 9.370939 -3.165376 -2.463821 16 6 0 9.479168 -1.808334 -2.181517 17 6 0 8.348927 -1.076891 -1.834325 18 1 0 8.452705 -0.019289 -1.631721 19 1 0 10.443467 -1.317430 -2.233018 20 1 0 10.253366 -3.735780 -2.728775 21 1 0 8.039735 -4.846969 -2.630805 22 1 0 6.020541 -3.524208 -2.038252 23 8 0 4.745827 -1.473730 -1.636648 24 1 0 6.889788 0.775584 -0.532452 25 1 0 4.973901 2.144088 -0.195913 26 8 0 3.091873 1.339039 -2.171909 27 1 0 3.910928 -0.169665 1.388096 28 1 0 2.267623 -1.231784 2.895038 29 1 0 -0.092780 -1.463585 2.185339 30 1 0 -0.808347 -0.623773 -0.032502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.412960 1.391105 0.000000 4 C 2.782888 2.407215 1.389603 0.000000 5 C 2.414010 2.787678 2.416211 1.396445 0.000000 6 C 1.386343 2.408480 2.785348 2.413988 1.398355 7 H 2.156474 3.398026 3.867595 3.386585 2.138754 8 C 3.763569 4.275913 3.792871 2.522400 1.488691 9 C 5.003845 5.210527 4.367060 2.978829 2.592269 10 C 5.877392 5.961452 4.995965 3.656890 3.511444 11 C 5.884672 5.992928 5.138371 3.948149 3.776947 12 C 7.267261 7.296379 6.391342 5.293079 5.248613 13 C 7.606657 7.603757 6.803265 5.896603 5.897604 14 C 8.964471 8.919135 8.092176 7.224744 7.277967 15 C 9.908874 9.853897 8.922506 7.948683 8.013112 16 C 9.662738 9.631904 8.626544 7.525507 7.560262 17 C 8.413489 8.421880 7.422903 6.253850 6.237422 18 H 8.462142 8.494704 7.457697 6.205437 6.154779 19 H 10.553623 10.516634 9.465671 8.328045 8.369594 20 H 10.953292 10.876521 9.941425 9.000577 9.089720 21 H 9.395548 9.332163 8.585155 7.840536 7.914036 22 H 6.927852 6.943170 6.273524 5.501555 5.480615 23 O 5.002446 5.215481 4.568672 3.514263 3.186186 24 H 6.838471 6.825292 5.753123 4.447449 4.460970 25 H 5.466122 5.630004 4.760631 3.436077 3.152359 26 O 4.205027 5.018797 4.789342 3.630370 2.374886 27 H 3.865882 3.387987 2.145164 1.083040 2.151674 28 H 3.395385 2.149618 1.083360 2.146786 3.397267 29 H 2.151181 1.083750 2.148288 3.389189 3.871427 30 H 1.083464 2.151160 3.394230 3.866348 3.395842 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483246 2.653167 0.000000 9 C 3.856521 4.152626 1.508931 0.000000 10 C 4.796034 5.118986 2.550149 1.334004 0.000000 11 C 4.885581 5.183036 3.049721 2.472843 1.488020 12 C 6.328515 6.608243 4.531158 3.807706 2.576099 13 C 6.813511 7.101246 5.405955 4.948712 3.825747 14 C 8.195522 8.469110 6.753785 6.196298 4.986502 15 C 9.047329 9.304055 7.317226 6.519990 5.218943 16 C 8.699139 8.943304 6.707589 5.714116 4.396514 17 C 7.407722 7.658351 5.344410 4.324178 3.010085 18 H 7.387078 7.616288 5.128553 3.921539 2.685649 19 H 9.551550 9.779302 7.435844 6.324750 5.033581 20 H 10.112466 10.363385 8.398923 7.587558 6.278957 21 H 8.725964 9.000612 7.512897 7.088823 5.933521 22 H 6.243156 6.544448 5.199331 5.028047 4.102658 23 O 4.068377 4.348195 2.753918 2.817955 2.350612 24 H 5.787467 6.129054 3.504120 2.082931 1.082236 25 H 4.364304 4.650789 2.183450 1.087309 2.088154 26 O 2.819766 2.488698 1.215591 2.332951 3.269128 27 H 3.396426 4.279295 2.741754 2.603227 3.050401 28 H 3.868705 4.950939 4.666707 4.990236 5.469510 29 H 3.389656 4.295344 5.359612 6.268145 6.982682 30 H 2.143864 2.488943 4.626331 5.961027 6.854415 11 12 13 14 15 11 C 0.000000 12 C 1.496251 0.000000 13 C 2.481357 1.400260 0.000000 14 C 3.767394 2.419591 1.385875 0.000000 15 C 4.290731 2.795653 2.407868 1.393828 0.000000 16 C 3.813949 2.420996 2.781486 2.410312 1.390314 17 C 2.546973 1.398980 2.411355 2.782274 2.408847 18 H 2.788026 2.161189 3.399392 3.863852 3.381333 19 H 4.689474 3.400413 3.864735 3.393347 2.149068 20 H 5.374233 3.879275 3.389531 2.151821 1.083623 21 H 4.624117 3.400032 2.143035 1.083405 2.151219 22 H 2.639156 2.137919 1.082246 2.154443 3.396328 23 O 1.220861 2.363649 2.788143 4.169923 4.993750 24 H 2.223891 2.773354 4.134637 5.088698 5.041574 25 H 3.453360 4.661811 5.890409 7.074470 7.257256 26 O 3.654943 5.038184 5.882573 7.190787 7.733153 27 H 3.509203 4.741216 5.464816 6.730000 7.322791 28 H 5.619138 6.733683 7.099642 8.306593 9.105671 29 H 6.965926 8.210654 8.423758 9.699008 10.680486 30 H 6.799367 8.164014 8.427728 9.772300 10.769816 16 17 18 19 20 16 C 0.000000 17 C 1.390322 0.000000 18 H 2.134616 1.081823 0.000000 19 H 1.083288 2.145673 2.451502 0.000000 20 H 2.148004 3.390667 4.272963 2.475951 0.000000 21 H 3.392215 3.865678 4.947242 4.288800 2.478810 22 H 3.863528 3.384129 4.285458 4.946725 4.293995 23 O 4.776332 3.630273 3.982005 5.730897 6.053312 24 H 4.012597 2.693626 2.069522 4.461083 6.040687 25 H 6.313612 4.944684 4.340947 6.785872 8.298252 26 O 7.120645 5.795455 5.556562 7.817065 8.794935 27 H 6.814152 5.559037 5.456156 7.556712 8.360163 28 H 8.837997 7.705396 7.759956 9.651358 10.083122 29 H 10.526655 9.357866 9.470019 11.426100 11.677077 30 H 10.576125 9.343851 9.417536 11.485938 11.803219 21 22 23 24 25 21 H 0.000000 22 H 2.485551 0.000000 23 O 4.818393 2.447578 0.000000 24 H 6.110529 4.638021 3.297761 0.000000 25 H 8.012672 6.051384 3.900813 2.378379 0.000000 26 O 7.934647 5.678568 3.306621 4.174861 2.845118 27 H 7.421306 5.238634 3.398046 3.668189 2.998741 28 H 8.770506 6.608854 5.170707 6.094393 5.317370 29 H 10.038941 7.710874 6.166021 7.820264 6.660100 30 H 10.142737 7.685653 5.843335 7.840245 6.412656 26 27 28 29 30 26 O 0.000000 27 H 3.952300 0.000000 28 H 5.741295 2.469701 0.000000 29 H 6.081310 4.282465 2.475663 0.000000 30 H 4.862243 4.949330 4.289727 2.477123 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611584 -0.888490 0.722213 2 6 0 4.527583 -1.672912 -0.427181 3 6 0 3.509572 -1.451933 -1.349133 4 6 0 2.574859 -0.448960 -1.122518 5 6 0 2.654703 0.341598 0.025829 6 6 0 3.681945 0.115063 0.947162 7 1 0 3.729020 0.735801 1.832683 8 6 0 1.684969 1.438777 0.294184 9 6 0 0.648478 1.791428 -0.744178 10 6 0 -0.602817 1.336639 -0.827805 11 6 0 -1.121276 0.266560 0.066810 12 6 0 -2.577205 -0.076763 0.032644 13 6 0 -2.985898 -1.257531 0.664692 14 6 0 -4.322634 -1.623047 0.678327 15 6 0 -5.275537 -0.806970 0.071079 16 6 0 -4.883564 0.373771 -0.549549 17 6 0 -3.541300 0.735321 -0.574138 18 1 0 -3.259038 1.664778 -1.050350 19 1 0 -5.622701 1.015456 -1.013695 20 1 0 -6.321272 -1.090679 0.084726 21 1 0 -4.626681 -2.542385 1.164269 22 1 0 -2.233257 -1.872359 1.140900 23 8 0 -0.359238 -0.333520 0.808232 24 1 0 -1.260010 1.756989 -1.577898 25 1 0 0.968900 2.573275 -1.428492 26 8 0 1.765227 2.157691 1.271109 27 1 0 1.775616 -0.286162 -1.835037 28 1 0 3.441670 -2.063542 -2.240757 29 1 0 5.255267 -2.456743 -0.602109 30 1 0 5.403802 -1.063104 1.440401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0350076 0.1931540 0.1802142 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11804 -19.11617 -10.27124 -10.27113 -10.20927 Alpha occ. eigenvalues -- -10.19788 -10.19714 -10.19698 -10.19470 -10.19162 Alpha occ. eigenvalues -- -10.18994 -10.18911 -10.18888 -10.18780 -10.18744 Alpha occ. eigenvalues -- -10.18398 -10.18278 -10.18207 -1.05452 -1.04879 Alpha occ. eigenvalues -- -0.87896 -0.87162 -0.81755 -0.78177 -0.76958 Alpha occ. eigenvalues -- -0.76724 -0.75986 -0.69030 -0.64903 -0.63054 Alpha occ. eigenvalues -- -0.62109 -0.61064 -0.57711 -0.55475 -0.54100 Alpha occ. eigenvalues -- -0.51023 -0.49912 -0.48511 -0.47131 -0.46795 Alpha occ. eigenvalues -- -0.46178 -0.44857 -0.44405 -0.44150 -0.43783 Alpha occ. eigenvalues -- -0.43455 -0.42087 -0.40963 -0.39885 -0.37958 Alpha occ. eigenvalues -- -0.37637 -0.37116 -0.36557 -0.36180 -0.35506 Alpha occ. eigenvalues -- -0.29963 -0.27683 -0.27579 -0.27319 -0.26672 Alpha occ. eigenvalues -- -0.26418 -0.25803 Alpha virt. eigenvalues -- -0.09236 -0.06718 -0.03369 -0.02532 -0.01987 Alpha virt. eigenvalues -- -0.00748 0.00294 0.00811 0.01973 0.02365 Alpha virt. eigenvalues -- 0.02848 0.02931 0.03596 0.04033 0.04618 Alpha virt. eigenvalues -- 0.04861 0.05555 0.05587 0.05749 0.06472 Alpha virt. eigenvalues -- 0.07001 0.07220 0.07267 0.08203 0.08678 Alpha virt. eigenvalues -- 0.09426 0.10239 0.10318 0.10450 0.10834 Alpha virt. eigenvalues -- 0.11739 0.12633 0.13040 0.13325 0.13496 Alpha virt. eigenvalues -- 0.13760 0.13872 0.14069 0.14524 0.14924 Alpha virt. eigenvalues -- 0.15063 0.15469 0.15560 0.16143 0.16850 Alpha virt. eigenvalues -- 0.16900 0.17011 0.17132 0.18162 0.18557 Alpha virt. eigenvalues -- 0.18712 0.19025 0.19393 0.19475 0.19640 Alpha virt. eigenvalues -- 0.19892 0.20123 0.20220 0.21224 0.21284 Alpha virt. eigenvalues -- 0.21437 0.21801 0.22229 0.22593 0.22874 Alpha virt. eigenvalues -- 0.23116 0.23497 0.23634 0.23825 0.24339 Alpha virt. eigenvalues -- 0.24850 0.25201 0.25318 0.25804 0.26029 Alpha virt. eigenvalues -- 0.26715 0.26961 0.27635 0.28011 0.28165 Alpha virt. eigenvalues -- 0.28519 0.29062 0.29698 0.29991 0.30629 Alpha virt. eigenvalues -- 0.30789 0.31418 0.32148 0.32703 0.32840 Alpha virt. eigenvalues -- 0.33401 0.33874 0.34227 0.35062 0.36062 Alpha virt. eigenvalues -- 0.36658 0.37202 0.37823 0.38287 0.40957 Alpha virt. eigenvalues -- 0.41471 0.43797 0.44535 0.45208 0.45695 Alpha virt. eigenvalues -- 0.46320 0.46849 0.47260 0.48704 0.49022 Alpha virt. eigenvalues -- 0.49810 0.50153 0.50631 0.50854 0.51212 Alpha virt. eigenvalues -- 0.51409 0.52094 0.52616 0.52866 0.53171 Alpha virt. eigenvalues -- 0.53311 0.54238 0.54390 0.54611 0.55333 Alpha virt. eigenvalues -- 0.55960 0.57205 0.58062 0.58443 0.58912 Alpha virt. eigenvalues -- 0.59973 0.60274 0.61269 0.62010 0.62358 Alpha virt. eigenvalues -- 0.62816 0.63386 0.63659 0.63818 0.63869 Alpha virt. eigenvalues -- 0.64623 0.65006 0.65262 0.65681 0.66163 Alpha virt. eigenvalues -- 0.66297 0.67229 0.67524 0.68135 0.69085 Alpha virt. eigenvalues -- 0.69785 0.69897 0.70465 0.70842 0.71300 Alpha virt. eigenvalues -- 0.72004 0.72555 0.73604 0.74096 0.74962 Alpha virt. eigenvalues -- 0.75387 0.76030 0.76565 0.77077 0.77470 Alpha virt. eigenvalues -- 0.77641 0.78228 0.78995 0.79134 0.79540 Alpha virt. eigenvalues -- 0.80099 0.80358 0.81311 0.81625 0.81842 Alpha virt. eigenvalues -- 0.82316 0.82683 0.83003 0.83514 0.84130 Alpha virt. eigenvalues -- 0.84909 0.85212 0.86314 0.86968 0.87853 Alpha virt. eigenvalues -- 0.88928 0.89720 0.90019 0.91410 0.92228 Alpha virt. eigenvalues -- 0.93180 0.95831 0.96411 0.98681 0.99600 Alpha virt. eigenvalues -- 1.01398 1.01931 1.02471 1.03830 1.04944 Alpha virt. eigenvalues -- 1.06191 1.07287 1.08085 1.09285 1.09812 Alpha virt. eigenvalues -- 1.11038 1.13925 1.14916 1.15108 1.15194 Alpha virt. eigenvalues -- 1.16436 1.18266 1.18839 1.19445 1.19937 Alpha virt. eigenvalues -- 1.21140 1.21419 1.22307 1.22531 1.23063 Alpha virt. eigenvalues -- 1.23427 1.25088 1.26210 1.27329 1.28213 Alpha virt. eigenvalues -- 1.29458 1.30774 1.30942 1.31655 1.31937 Alpha virt. eigenvalues -- 1.32509 1.32812 1.33278 1.33699 1.34110 Alpha virt. eigenvalues -- 1.34248 1.34945 1.35741 1.37284 1.38316 Alpha virt. eigenvalues -- 1.40713 1.42045 1.42835 1.43580 1.46285 Alpha virt. eigenvalues -- 1.46955 1.47875 1.48919 1.49804 1.50911 Alpha virt. eigenvalues -- 1.51533 1.53690 1.53843 1.55677 1.55987 Alpha virt. eigenvalues -- 1.56635 1.58957 1.60526 1.60578 1.61674 Alpha virt. eigenvalues -- 1.62412 1.63404 1.63575 1.65771 1.66591 Alpha virt. eigenvalues -- 1.67168 1.71147 1.72122 1.74438 1.75002 Alpha virt. eigenvalues -- 1.76508 1.77097 1.78173 1.78845 1.79254 Alpha virt. eigenvalues -- 1.81655 1.83168 1.86052 1.87955 1.91319 Alpha virt. eigenvalues -- 1.92951 1.95304 1.95690 1.96665 1.98992 Alpha virt. eigenvalues -- 1.99965 2.00950 2.06604 2.10212 2.13141 Alpha virt. eigenvalues -- 2.15434 2.18466 2.19944 2.22035 2.23232 Alpha virt. eigenvalues -- 2.23423 2.29403 2.32275 2.33541 2.33882 Alpha virt. eigenvalues -- 2.34390 2.37337 2.40892 2.45904 2.52110 Alpha virt. eigenvalues -- 2.57851 2.59266 2.60036 2.61988 2.63448 Alpha virt. eigenvalues -- 2.64500 2.64873 2.65362 2.65763 2.65996 Alpha virt. eigenvalues -- 2.66660 2.67119 2.71882 2.73234 2.73536 Alpha virt. eigenvalues -- 2.73843 2.75085 2.75534 2.75919 2.76584 Alpha virt. eigenvalues -- 2.78478 2.79022 2.79714 2.82030 2.82812 Alpha virt. eigenvalues -- 2.82972 2.83663 2.83826 2.84628 2.87263 Alpha virt. eigenvalues -- 2.88775 2.90242 2.92653 2.93954 2.96763 Alpha virt. eigenvalues -- 2.97155 2.98788 3.00645 3.03135 3.03570 Alpha virt. eigenvalues -- 3.05983 3.08316 3.09771 3.10403 3.11014 Alpha virt. eigenvalues -- 3.11593 3.12038 3.12335 3.13235 3.14066 Alpha virt. eigenvalues -- 3.15465 3.16909 3.18433 3.20279 3.21181 Alpha virt. eigenvalues -- 3.22639 3.23989 3.26998 3.27778 3.28393 Alpha virt. eigenvalues -- 3.28873 3.28947 3.29216 3.30011 3.30603 Alpha virt. eigenvalues -- 3.32005 3.34074 3.35035 3.36707 3.37309 Alpha virt. eigenvalues -- 3.37819 3.38562 3.39737 3.40013 3.41613 Alpha virt. eigenvalues -- 3.42885 3.44496 3.44696 3.45868 3.46526 Alpha virt. eigenvalues -- 3.48214 3.49364 3.50022 3.51663 3.52034 Alpha virt. eigenvalues -- 3.52599 3.54360 3.55462 3.55884 3.57057 Alpha virt. eigenvalues -- 3.57152 3.57729 3.58618 3.59219 3.60340 Alpha virt. eigenvalues -- 3.61167 3.61810 3.62406 3.63629 3.64072 Alpha virt. eigenvalues -- 3.64954 3.65843 3.66874 3.68348 3.69707 Alpha virt. eigenvalues -- 3.72240 3.73256 3.73470 3.74915 3.75482 Alpha virt. eigenvalues -- 3.75665 3.76024 3.76514 3.78124 3.79381 Alpha virt. eigenvalues -- 3.80257 3.81213 3.84370 3.86257 3.87060 Alpha virt. eigenvalues -- 3.87873 3.89281 3.90989 3.91860 3.91980 Alpha virt. eigenvalues -- 3.92383 3.93608 3.94188 3.94510 3.96345 Alpha virt. eigenvalues -- 3.97239 3.97803 4.06435 4.07453 4.09168 Alpha virt. eigenvalues -- 4.11251 4.12291 4.13666 4.16791 4.21338 Alpha virt. eigenvalues -- 4.34104 4.40579 4.52759 4.53660 4.57325 Alpha virt. eigenvalues -- 4.58373 4.64794 4.65916 4.80012 4.81531 Alpha virt. eigenvalues -- 4.82723 4.91550 5.04600 5.09620 5.14514 Alpha virt. eigenvalues -- 5.28968 5.29786 5.37615 5.45478 6.07227 Alpha virt. eigenvalues -- 6.10090 6.83810 6.84359 6.88232 6.93402 Alpha virt. eigenvalues -- 7.05410 7.06782 7.25661 7.28123 7.30190 Alpha virt. eigenvalues -- 7.32915 23.64909 23.67889 23.82971 23.94291 Alpha virt. eigenvalues -- 23.96557 23.99695 24.00604 24.04103 24.06263 Alpha virt. eigenvalues -- 24.11097 24.12476 24.13198 24.14167 24.17687 Alpha virt. eigenvalues -- 24.18766 24.30522 50.05250 50.07300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.337160 -0.118646 0.965708 -0.797716 0.642326 -1.011587 2 C -0.118646 5.482279 -0.307474 0.734359 -0.767656 0.707722 3 C 0.965708 -0.307474 8.277271 -1.599336 0.334553 -1.706203 4 C -0.797716 0.734359 -1.599336 9.292379 -1.245146 -0.733981 5 C 0.642326 -0.767656 0.334553 -1.245146 8.506958 -1.033918 6 C -1.011587 0.707722 -1.706203 -0.733981 -1.033918 9.437743 7 H -0.084406 0.029324 -0.005812 0.001592 -0.109788 0.491101 8 C -0.105220 -0.040403 0.189800 0.142227 -0.874536 -0.025958 9 C -0.081873 0.045885 -0.199304 0.601438 -1.311296 0.136648 10 C 0.028837 -0.015626 -0.015912 -0.122989 0.953218 -0.184939 11 C 0.004998 -0.013848 0.100093 0.009383 0.090406 -0.102492 12 C -0.013154 0.004696 -0.010413 -0.012606 0.028451 0.028282 13 C 0.010061 -0.000111 -0.014921 0.026663 -0.023668 -0.018768 14 C 0.001106 0.000501 -0.003379 0.015190 -0.021190 -0.000452 15 C 0.000073 0.000055 -0.000035 0.002156 -0.002662 -0.000400 16 C -0.000037 -0.000554 -0.000220 -0.034274 0.054519 0.002272 17 C -0.003542 -0.000626 0.018407 -0.035729 0.054595 0.003503 18 H 0.000007 -0.000007 0.000323 0.001197 -0.001915 -0.000288 19 H -0.000000 -0.000000 -0.000002 -0.000011 0.000015 0.000001 20 H 0.000000 -0.000000 -0.000001 -0.000003 0.000005 0.000000 21 H -0.000000 0.000000 0.000003 0.000000 -0.000010 0.000002 22 H 0.000106 -0.000078 -0.000238 -0.000699 0.000987 0.000135 23 O 0.009691 -0.002665 0.003048 -0.052990 0.121910 -0.039577 24 H 0.000062 -0.000104 0.001262 0.000127 -0.002775 -0.001425 25 H 0.000319 -0.000131 -0.001362 -0.027904 0.030507 0.009018 26 O 0.066672 -0.011930 0.007177 -0.066526 -0.024482 -0.064812 27 H -0.004874 0.021091 -0.083626 0.468229 -0.106650 0.007295 28 H 0.018031 -0.072066 0.414647 -0.055877 0.032592 -0.001279 29 H -0.063980 0.425695 -0.064147 0.017733 -0.002094 0.022272 30 H 0.429711 -0.064949 0.019524 -0.004486 0.011808 -0.059605 7 8 9 10 11 12 1 C -0.084406 -0.105220 -0.081873 0.028837 0.004998 -0.013154 2 C 0.029324 -0.040403 0.045885 -0.015626 -0.013848 0.004696 3 C -0.005812 0.189800 -0.199304 -0.015912 0.100093 -0.010413 4 C 0.001592 0.142227 0.601438 -0.122989 0.009383 -0.012606 5 C -0.109788 -0.874536 -1.311296 0.953218 0.090406 0.028451 6 C 0.491101 -0.025958 0.136648 -0.184939 -0.102492 0.028282 7 H 0.535441 0.011056 0.004712 -0.001207 0.000985 0.000081 8 C 0.011056 6.110763 1.450766 -1.222106 -0.276635 -0.035633 9 C 0.004712 1.450766 8.366364 -1.518815 -0.818349 -0.214220 10 C -0.001207 -1.222106 -1.518815 7.658300 0.631465 -0.353748 11 C 0.000985 -0.276635 -0.818349 0.631465 5.561313 0.069436 12 C 0.000081 -0.035633 -0.214220 -0.353748 0.069436 6.931334 13 C -0.000031 0.059958 -0.054784 -0.473584 -0.734236 0.541214 14 C 0.000006 0.007971 -0.001184 0.027504 0.250370 -0.350801 15 C -0.000001 0.003455 -0.005982 -0.041763 -0.131900 -0.413172 16 C 0.000002 -0.057731 -0.248506 -0.101720 0.210834 -0.336795 17 C 0.000049 -0.097546 -0.093418 0.556912 0.405240 -0.424613 18 H -0.000000 -0.000372 -0.003689 -0.012676 0.008568 -0.076546 19 H -0.000000 0.000012 0.000214 0.003160 0.003297 0.021726 20 H 0.000000 -0.000004 -0.000026 0.000054 -0.000708 -0.002329 21 H -0.000000 0.000010 0.000048 0.000146 0.003802 0.020979 22 H -0.000000 -0.000110 0.002133 0.011902 -0.016856 -0.053195 23 O -0.000060 0.022718 -0.129874 0.001093 0.410126 -0.079563 24 H 0.000001 0.016633 -0.048800 0.343357 -0.023877 0.054478 25 H 0.000009 -0.084667 0.357257 0.010160 0.033117 0.002240 26 O 0.009632 0.539397 -0.130816 -0.017294 -0.003051 -0.002360 27 H -0.000368 0.022014 0.043717 -0.023974 -0.011574 -0.002332 28 H 0.000092 0.000951 0.000342 0.000158 -0.000319 0.000063 29 H -0.000342 0.000838 -0.000132 0.000017 0.000010 -0.000003 30 H -0.005503 0.005005 0.000365 -0.000392 -0.000025 -0.000003 13 14 15 16 17 18 1 C 0.010061 0.001106 0.000073 -0.000037 -0.003542 0.000007 2 C -0.000111 0.000501 0.000055 -0.000554 -0.000626 -0.000007 3 C -0.014921 -0.003379 -0.000035 -0.000220 0.018407 0.000323 4 C 0.026663 0.015190 0.002156 -0.034274 -0.035729 0.001197 5 C -0.023668 -0.021190 -0.002662 0.054519 0.054595 -0.001915 6 C -0.018768 -0.000452 -0.000400 0.002272 0.003503 -0.000288 7 H -0.000031 0.000006 -0.000001 0.000002 0.000049 -0.000000 8 C 0.059958 0.007971 0.003455 -0.057731 -0.097546 -0.000372 9 C -0.054784 -0.001184 -0.005982 -0.248506 -0.093418 -0.003689 10 C -0.473584 0.027504 -0.041763 -0.101720 0.556912 -0.012676 11 C -0.734236 0.250370 -0.131900 0.210834 0.405240 0.008568 12 C 0.541214 -0.350801 -0.413172 -0.336795 -0.424613 -0.076546 13 C 10.526521 -1.709124 0.503489 -1.084719 -2.268632 -0.001770 14 C -1.709124 6.976186 0.171314 0.472781 0.019588 0.008442 15 C 0.503489 0.171314 5.366013 0.259334 0.016913 0.016765 16 C -1.084719 0.472781 0.259334 8.312143 -1.370704 -0.045886 17 C -2.268632 0.019588 0.016913 -1.370704 9.624541 0.430432 18 H -0.001770 0.008442 0.016765 -0.045886 0.430432 0.592630 19 H -0.004099 0.015767 -0.066496 0.387859 -0.023118 -0.005970 20 H 0.022200 -0.067032 0.430073 -0.062668 0.017374 -0.000426 21 H -0.052835 0.425927 -0.072937 0.021486 -0.008744 0.000114 22 H 0.436946 -0.075719 0.026761 -0.010770 0.019140 -0.000368 23 O -0.014891 0.052669 -0.002392 -0.016082 -0.071955 0.000296 24 H 0.023053 -0.005165 0.001077 -0.013198 -0.031725 0.000519 25 H -0.000316 -0.000051 0.000039 0.000301 0.002755 0.000082 26 O 0.003958 0.000857 -0.000063 0.000849 0.001433 -0.000028 27 H -0.000665 0.000022 -0.000055 0.000006 -0.001880 0.000003 28 H -0.000092 -0.000008 0.000000 -0.000002 0.000022 -0.000000 29 H 0.000004 0.000001 -0.000000 0.000000 0.000001 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000106 0.009691 0.000062 2 C -0.000000 -0.000000 0.000000 -0.000078 -0.002665 -0.000104 3 C -0.000002 -0.000001 0.000003 -0.000238 0.003048 0.001262 4 C -0.000011 -0.000003 0.000000 -0.000699 -0.052990 0.000127 5 C 0.000015 0.000005 -0.000010 0.000987 0.121910 -0.002775 6 C 0.000001 0.000000 0.000002 0.000135 -0.039577 -0.001425 7 H -0.000000 0.000000 -0.000000 -0.000000 -0.000060 0.000001 8 C 0.000012 -0.000004 0.000010 -0.000110 0.022718 0.016633 9 C 0.000214 -0.000026 0.000048 0.002133 -0.129874 -0.048800 10 C 0.003160 0.000054 0.000146 0.011902 0.001093 0.343357 11 C 0.003297 -0.000708 0.003802 -0.016856 0.410126 -0.023877 12 C 0.021726 -0.002329 0.020979 -0.053195 -0.079563 0.054478 13 C -0.004099 0.022200 -0.052835 0.436946 -0.014891 0.023053 14 C 0.015767 -0.067032 0.425927 -0.075719 0.052669 -0.005165 15 C -0.066496 0.430073 -0.072937 0.026761 -0.002392 0.001077 16 C 0.387859 -0.062668 0.021486 -0.010770 -0.016082 -0.013198 17 C -0.023118 0.017374 -0.008744 0.019140 -0.071955 -0.031725 18 H -0.005970 -0.000426 0.000114 -0.000368 0.000296 0.000519 19 H 0.584782 -0.005610 -0.000387 0.000092 0.000016 -0.000028 20 H -0.005610 0.583151 -0.005648 -0.000338 0.000009 -0.000000 21 H -0.000387 -0.005648 0.582105 -0.005500 0.000153 -0.000001 22 H 0.000092 -0.000338 -0.005500 0.534340 0.007143 -0.000031 23 O 0.000016 0.000009 0.000153 0.007143 8.196054 0.006409 24 H -0.000028 -0.000000 -0.000001 -0.000031 0.006409 0.602731 25 H -0.000000 -0.000000 0.000000 -0.000002 -0.000896 -0.011050 26 O 0.000000 0.000000 0.000000 0.000006 -0.002501 -0.001744 27 H -0.000000 0.000000 -0.000000 0.000008 0.000073 0.000254 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000014 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000000 25 26 27 28 29 30 1 C 0.000319 0.066672 -0.004874 0.018031 -0.063980 0.429711 2 C -0.000131 -0.011930 0.021091 -0.072066 0.425695 -0.064949 3 C -0.001362 0.007177 -0.083626 0.414647 -0.064147 0.019524 4 C -0.027904 -0.066526 0.468229 -0.055877 0.017733 -0.004486 5 C 0.030507 -0.024482 -0.106650 0.032592 -0.002094 0.011808 6 C 0.009018 -0.064812 0.007295 -0.001279 0.022272 -0.059605 7 H 0.000009 0.009632 -0.000368 0.000092 -0.000342 -0.005503 8 C -0.084667 0.539397 0.022014 0.000951 0.000838 0.005005 9 C 0.357257 -0.130816 0.043717 0.000342 -0.000132 0.000365 10 C 0.010160 -0.017294 -0.023974 0.000158 0.000017 -0.000392 11 C 0.033117 -0.003051 -0.011574 -0.000319 0.000010 -0.000025 12 C 0.002240 -0.002360 -0.002332 0.000063 -0.000003 -0.000003 13 C -0.000316 0.003958 -0.000665 -0.000092 0.000004 0.000000 14 C -0.000051 0.000857 0.000022 -0.000008 0.000001 -0.000000 15 C 0.000039 -0.000063 -0.000055 0.000000 -0.000000 0.000000 16 C 0.000301 0.000849 0.000006 -0.000002 0.000000 -0.000000 17 C 0.002755 0.001433 -0.001880 0.000022 0.000001 -0.000001 18 H 0.000082 -0.000028 0.000003 -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000002 0.000006 0.000008 -0.000000 -0.000000 -0.000000 23 O -0.000896 -0.002501 0.000073 0.000014 -0.000002 0.000004 24 H -0.011050 -0.001744 0.000254 0.000000 -0.000000 0.000000 25 H 0.565094 0.001038 -0.001502 0.000001 0.000000 -0.000002 26 O 0.001038 8.105104 -0.000099 0.000032 0.000001 0.000136 27 H -0.001502 -0.000099 0.572500 -0.005234 -0.000414 0.000108 28 H 0.000001 0.000032 -0.005234 0.587520 -0.005665 -0.000394 29 H 0.000000 0.000001 -0.000414 -0.005665 0.587086 -0.005678 30 H -0.000002 0.000136 0.000108 -0.000394 -0.005678 0.585495 Mulliken charges: 1 1 C -0.229835 2 C -0.034732 3 C -0.319431 4 C -0.522400 5 C 0.664938 6 C 0.139688 7 H 0.123436 8 C 0.237347 9 C -0.148821 10 C -0.119536 11 C 0.340428 12 C 0.678504 13 C 0.303179 14 C -0.212098 15 C -0.059659 16 C -0.338520 17 C -0.738669 18 H 0.090564 19 H 0.088777 20 H 0.091927 21 H 0.091286 22 H 0.124205 23 O -0.417980 24 H 0.089956 25 H 0.115947 26 O -0.410587 27 H 0.107929 28 H 0.086472 29 H 0.088798 30 H 0.088885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140950 2 C 0.054066 3 C -0.232959 4 C -0.414472 5 C 0.664938 6 C 0.263124 8 C 0.237347 9 C -0.032875 10 C -0.029580 11 C 0.340428 12 C 0.678504 13 C 0.427384 14 C -0.120811 15 C 0.032268 16 C -0.249742 17 C -0.648104 23 O -0.417980 26 O -0.410587 Electronic spatial extent (au): = 5947.4011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8636 Y= -1.2721 Z= -3.4593 Tot= 4.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7498 YY= -103.0926 ZZ= -104.9696 XY= -5.9316 XZ= -0.2301 YZ= -7.4265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.1875 YY= -6.1553 ZZ= -8.0323 XY= -5.9316 XZ= -0.2301 YZ= -7.4265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7678 YYY= -10.5433 ZZZ= 1.7035 XYY= -9.4693 XXY= -39.1136 XXZ= 10.2765 XZZ= 10.4965 YZZ= -3.3848 YYZ= -15.7286 XYZ= 12.7546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6085.4027 YYYY= -1030.3119 ZZZZ= -532.1879 XXXY= -81.9038 XXXZ= 134.4212 YYYX= -8.1947 YYYZ= -43.9578 ZZZX= 11.4847 ZZZY= 3.0712 XXYY= -1215.9841 XXZZ= -1232.7856 YYZZ= -250.7534 XXYZ= -52.1254 YYXZ= -50.0391 ZZXY= -19.8939 N-N= 1.140344348472D+03 E-N=-4.068040572387D+03 KE= 7.644458672714D+02 B after Tr= 0.122854 -0.359699 0.169534 Rot= 0.999749 0.020250 -0.005438 -0.007954 Ang= 2.57 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,17,D19,0 O,11,B22,10,A21,9,D20,0 H,10,B23,9,A22,8,D21,0 H,9,B24,8,A23,5,D22,0 O,8,B25,5,A24,6,D23,0 H,4,B26,5,A25,6,D24,0 H,3,B27,4,A26,5,D25,0 H,2,B28,1,A27,6,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.39408826 B2=1.39110539 B3=1.38960324 B4=1.39644509 B5=1.38634326 B6=1.08244066 B7=1.48869081 B8=1.50893108 B9=1.33400402 B10=1.48802048 B11=1.49625124 B12=1.40025987 B13=1.38587523 B14=1.39382795 B15=1.39031366 B16=1.39032202 B17=1.0818228 B18=1.08328817 B19=1.08362253 B20=1.08340532 B21=1.0822462 B22=1.22086134 B23=1.08223648 B24=1.08730861 B25=1.21559099 B26=1.08304046 B27=1.08335984 B28=1.08375038 B29=1.08346377 A1=120.07499175 A2=119.9217779 A3=120.28192583 A4=120.04558912 A5=121.24500753 A6=118.6299374 A7=119.71256409 A8=127.42902821 A9=122.29617676 A10=119.36106759 A11=117.85171628 A12=120.55484598 A13=120.0471356 A14=119.93204187 A15=120.06152408 A16=118.88817258 A17=120.12959729 A18=120.06472863 A19=119.92765722 A20=118.33914535 A21=120.07293836 A22=118.72704838 A23=113.49824447 A24=122.52977323 A25=119.87454296 A26=119.96893155 A27=119.97234929 A28=119.99273457 D1=-0.07546123 D2=0.17488242 D3=-0.12209641 D4=-179.9778805 D5=-179.29067762 D6=174.15827415 D7=93.92476386 D8=-6.3106109 D9=172.49637974 D10=166.85874505 D11=179.37634982 D12=-0.62495798 D13=0.05835512 D14=0.51687433 D15=-179.17071139 D16=-179.37597753 D17=-179.77590617 D18=179.56709337 D19=-179.29446459 D20=-8.37037247 D21=174.14016983 D22=-91.93675518 D23=1.22546728 D24=179.33704179 D25=179.8786809 D26=179.96636106 D27=179.8732199 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\24-D ec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1\\0,1\C,0.2242005931,-0.5192963 141,0.2786617514\C,0.6272176527,-0.9921680757,1.5266407688\C,1.9530791 8,-0.8612885416,1.9268106866\C,2.8764604583,-0.2597888976,1.0803106191 \C,2.4786777017,0.2178053914,-0.1701818686\C,1.1438081137,0.0846201584 ,-0.5648751631\H,0.8520296855,0.4589759356,-1.5377065423\C,3.433160990 2,0.8862259624,-1.0966676575\C,4.8460106093,1.1617342512,-0.6440926331 \C,5.9220880686,0.3966162508,-0.8344041125\C,5.8357452535,-0.961015073 2,-1.4373859093\C,7.0949739281,-1.6944870074,-1.7766937765\C,6.9971080 178,-3.0591810197,-2.0746203105\C,8.1261318148,-3.7900389922,-2.408988 4308\C,9.370939361,-3.1653759582,-2.4638212144\C,9.479167595,-1.808333 9183,-2.1815170834\C,8.3489269202,-1.0768908145,-1.8343250191\H,8.4527 046665,-0.0192886746,-1.631720826\H,10.4434672657,-1.3174295516,-2.233 0176083\H,10.2533658257,-3.73578005,-2.728774976\H,8.0397351346,-4.846 96853,-2.6308051398\H,6.020540507,-3.5242079617,-2.0382517901\O,4.7458 274917,-1.4737298729,-1.636647593\H,6.8897883762,0.7755844674,-0.53245 21257\H,4.9739007199,2.1440881414,-0.1959130196\O,3.0918725737,1.33903 91598,-2.1719089646\H,3.910927786,-0.1696649225,1.3880957047\H,2.26762 31398,-1.231783651,2.8950379423\H,-0.0927802928,-1.4635852196,2.185339 2709\H,-0.808347409,-0.623773261,-0.032502069\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-767.5754153\RMSD=6.615e-09\RMSF=2.204e-06\Dipole=1.121 1885,-0.3479471,1.1235119\Quadrupole=9.4225068,-3.2590001,-6.1635067,1 .6388482,-6.5980223,4.3566723\PG=C01 [X(C16H12O2)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 11 hours 53 minutes 45.4 seconds. Elapsed time: 0 days 11 hours 55 minutes 59.7 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 21:31:30 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.chk" ----------------------------------------------- C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2242005931,-0.5192963141,0.2786617514 C,0,0.6272176527,-0.9921680757,1.5266407688 C,0,1.95307918,-0.8612885416,1.9268106866 C,0,2.8764604583,-0.2597888976,1.0803106191 C,0,2.4786777017,0.2178053914,-0.1701818686 C,0,1.1438081137,0.0846201584,-0.5648751631 H,0,0.8520296855,0.4589759356,-1.5377065423 C,0,3.4331609902,0.8862259624,-1.0966676575 C,0,4.8460106093,1.1617342512,-0.6440926331 C,0,5.9220880686,0.3966162508,-0.8344041125 C,0,5.8357452535,-0.9610150732,-1.4373859093 C,0,7.0949739281,-1.6944870074,-1.7766937765 C,0,6.9971080178,-3.0591810197,-2.0746203105 C,0,8.1261318148,-3.7900389922,-2.4089884308 C,0,9.370939361,-3.1653759582,-2.4638212144 C,0,9.479167595,-1.8083339183,-2.1815170834 C,0,8.3489269202,-1.0768908145,-1.8343250191 H,0,8.4527046665,-0.0192886746,-1.631720826 H,0,10.4434672657,-1.3174295516,-2.2330176083 H,0,10.2533658257,-3.73578005,-2.728774976 H,0,8.0397351346,-4.84696853,-2.6308051398 H,0,6.020540507,-3.5242079617,-2.0382517901 O,0,4.7458274917,-1.4737298729,-1.636647593 H,0,6.8897883762,0.7755844674,-0.5324521257 H,0,4.9739007199,2.1440881414,-0.1959130196 O,0,3.0918725737,1.3390391598,-2.1719089646 H,0,3.910927786,-0.1696649225,1.3880957047 H,0,2.2676231398,-1.231783651,2.8950379423 H,0,-0.0927802928,-1.4635852196,2.1853392709 H,0,-0.808347409,-0.623773261,-0.032502069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3863 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0838 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3984 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4887 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5089 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.2156 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.334 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.488 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4963 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.2209 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4003 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.399 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3859 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0822 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3938 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3903 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3903 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.0833 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0456 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 119.9927 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.9617 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.075 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 119.9723 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 119.9526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9218 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 120.1086 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.9689 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2819 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 119.8409 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 119.8745 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4788 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.8858 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.6299 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1964 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.245 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.5583 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.7126 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 122.5298 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 117.398 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 127.429 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 113.4982 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 118.8234 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 122.2962 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 118.727 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 118.9753 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.3611 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 120.0729 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 120.5603 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 117.8517 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 123.1806 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 118.9555 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.5548 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 118.3391 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 121.1059 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.0471 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.9277 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 120.0249 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.932 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.0647 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.003 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0615 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1296 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.8088 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 120.444 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 120.6536 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 118.8882 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1221 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) 179.9664 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 179.8732 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) -0.0383 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2202 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9779 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) -179.7751 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) 0.0268 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0755 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) -179.7788 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) 179.8361 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) 0.1327 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1749 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) -179.2395 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) 179.8787 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) 0.4643 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0771 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.0647 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) 179.337 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) -1.5211 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.1208 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.928 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.2907 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.9022 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -4.9906 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) -177.9234 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 174.1583 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) 1.2255 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 93.9248 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) -91.9368 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) -92.7848 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) 81.3537 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) -6.3106 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) 174.1402 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) 179.826 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) 0.2768 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 172.4964 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) -8.3704 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) -7.9555 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) 171.1778 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 166.8587 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) -14.4291 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) -12.2702 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) 166.442 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) 179.3763 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) -0.5263 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) 0.6082 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) -179.2945 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) -178.7289 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) -0.1122 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) -0.0303 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) 178.5865 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -0.625 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) 179.5671 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) 179.275 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) -0.533 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 0.0584 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) -179.7759 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) 179.8661 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) 0.0319 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.5169 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) -179.376 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) -179.6488 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 0.4584 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) -0.5298 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) -179.1707 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) 179.3634 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) 0.7225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224201 -0.519296 0.278662 2 6 0 0.627218 -0.992168 1.526641 3 6 0 1.953079 -0.861289 1.926811 4 6 0 2.876460 -0.259789 1.080311 5 6 0 2.478678 0.217805 -0.170182 6 6 0 1.143808 0.084620 -0.564875 7 1 0 0.852030 0.458976 -1.537707 8 6 0 3.433161 0.886226 -1.096668 9 6 0 4.846011 1.161734 -0.644093 10 6 0 5.922088 0.396616 -0.834404 11 6 0 5.835745 -0.961015 -1.437386 12 6 0 7.094974 -1.694487 -1.776694 13 6 0 6.997108 -3.059181 -2.074620 14 6 0 8.126132 -3.790039 -2.408988 15 6 0 9.370939 -3.165376 -2.463821 16 6 0 9.479168 -1.808334 -2.181517 17 6 0 8.348927 -1.076891 -1.834325 18 1 0 8.452705 -0.019289 -1.631721 19 1 0 10.443467 -1.317430 -2.233018 20 1 0 10.253366 -3.735780 -2.728775 21 1 0 8.039735 -4.846969 -2.630805 22 1 0 6.020541 -3.524208 -2.038252 23 8 0 4.745827 -1.473730 -1.636648 24 1 0 6.889788 0.775584 -0.532452 25 1 0 4.973901 2.144088 -0.195913 26 8 0 3.091873 1.339039 -2.171909 27 1 0 3.910928 -0.169665 1.388096 28 1 0 2.267623 -1.231784 2.895038 29 1 0 -0.092780 -1.463585 2.185339 30 1 0 -0.808347 -0.623773 -0.032502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.412960 1.391105 0.000000 4 C 2.782888 2.407215 1.389603 0.000000 5 C 2.414010 2.787678 2.416211 1.396445 0.000000 6 C 1.386343 2.408480 2.785348 2.413988 1.398355 7 H 2.156474 3.398026 3.867595 3.386585 2.138754 8 C 3.763569 4.275913 3.792871 2.522400 1.488691 9 C 5.003845 5.210527 4.367060 2.978829 2.592269 10 C 5.877392 5.961452 4.995965 3.656890 3.511444 11 C 5.884672 5.992928 5.138371 3.948149 3.776947 12 C 7.267261 7.296379 6.391342 5.293079 5.248613 13 C 7.606657 7.603757 6.803265 5.896603 5.897604 14 C 8.964471 8.919135 8.092176 7.224744 7.277967 15 C 9.908874 9.853897 8.922506 7.948683 8.013112 16 C 9.662738 9.631904 8.626544 7.525507 7.560262 17 C 8.413489 8.421880 7.422903 6.253850 6.237422 18 H 8.462142 8.494704 7.457697 6.205437 6.154779 19 H 10.553623 10.516634 9.465671 8.328045 8.369594 20 H 10.953292 10.876521 9.941425 9.000577 9.089720 21 H 9.395548 9.332163 8.585155 7.840536 7.914036 22 H 6.927852 6.943170 6.273524 5.501555 5.480615 23 O 5.002446 5.215481 4.568672 3.514263 3.186186 24 H 6.838471 6.825292 5.753123 4.447449 4.460970 25 H 5.466122 5.630004 4.760631 3.436077 3.152359 26 O 4.205027 5.018797 4.789342 3.630370 2.374886 27 H 3.865882 3.387987 2.145164 1.083040 2.151674 28 H 3.395385 2.149618 1.083360 2.146786 3.397267 29 H 2.151181 1.083750 2.148288 3.389189 3.871427 30 H 1.083464 2.151160 3.394230 3.866348 3.395842 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483246 2.653167 0.000000 9 C 3.856521 4.152626 1.508931 0.000000 10 C 4.796034 5.118986 2.550149 1.334004 0.000000 11 C 4.885581 5.183036 3.049721 2.472843 1.488020 12 C 6.328515 6.608243 4.531158 3.807706 2.576099 13 C 6.813511 7.101246 5.405955 4.948712 3.825747 14 C 8.195522 8.469110 6.753785 6.196298 4.986502 15 C 9.047329 9.304055 7.317226 6.519990 5.218943 16 C 8.699139 8.943304 6.707589 5.714116 4.396514 17 C 7.407722 7.658351 5.344410 4.324178 3.010085 18 H 7.387078 7.616288 5.128553 3.921539 2.685649 19 H 9.551550 9.779302 7.435844 6.324750 5.033581 20 H 10.112466 10.363385 8.398923 7.587558 6.278957 21 H 8.725964 9.000612 7.512897 7.088823 5.933521 22 H 6.243156 6.544448 5.199331 5.028047 4.102658 23 O 4.068377 4.348195 2.753918 2.817955 2.350612 24 H 5.787467 6.129054 3.504120 2.082931 1.082236 25 H 4.364304 4.650789 2.183450 1.087309 2.088154 26 O 2.819766 2.488698 1.215591 2.332951 3.269128 27 H 3.396426 4.279295 2.741754 2.603227 3.050401 28 H 3.868705 4.950939 4.666707 4.990236 5.469510 29 H 3.389656 4.295344 5.359612 6.268145 6.982682 30 H 2.143864 2.488943 4.626331 5.961027 6.854415 11 12 13 14 15 11 C 0.000000 12 C 1.496251 0.000000 13 C 2.481357 1.400260 0.000000 14 C 3.767394 2.419591 1.385875 0.000000 15 C 4.290731 2.795653 2.407868 1.393828 0.000000 16 C 3.813949 2.420996 2.781486 2.410312 1.390314 17 C 2.546973 1.398980 2.411355 2.782274 2.408847 18 H 2.788026 2.161189 3.399392 3.863852 3.381333 19 H 4.689474 3.400413 3.864735 3.393347 2.149068 20 H 5.374233 3.879275 3.389531 2.151821 1.083623 21 H 4.624117 3.400032 2.143035 1.083405 2.151219 22 H 2.639156 2.137919 1.082246 2.154443 3.396328 23 O 1.220861 2.363649 2.788143 4.169923 4.993750 24 H 2.223891 2.773354 4.134637 5.088698 5.041574 25 H 3.453360 4.661811 5.890409 7.074470 7.257256 26 O 3.654943 5.038184 5.882573 7.190787 7.733153 27 H 3.509203 4.741216 5.464816 6.730000 7.322791 28 H 5.619138 6.733683 7.099642 8.306593 9.105671 29 H 6.965926 8.210654 8.423758 9.699008 10.680486 30 H 6.799367 8.164014 8.427728 9.772300 10.769816 16 17 18 19 20 16 C 0.000000 17 C 1.390322 0.000000 18 H 2.134616 1.081823 0.000000 19 H 1.083288 2.145673 2.451502 0.000000 20 H 2.148004 3.390667 4.272963 2.475951 0.000000 21 H 3.392215 3.865678 4.947242 4.288800 2.478810 22 H 3.863528 3.384129 4.285458 4.946725 4.293995 23 O 4.776332 3.630273 3.982005 5.730897 6.053312 24 H 4.012597 2.693626 2.069522 4.461083 6.040687 25 H 6.313612 4.944684 4.340947 6.785872 8.298252 26 O 7.120645 5.795455 5.556562 7.817065 8.794935 27 H 6.814152 5.559037 5.456156 7.556712 8.360163 28 H 8.837997 7.705396 7.759956 9.651358 10.083122 29 H 10.526655 9.357866 9.470019 11.426100 11.677077 30 H 10.576125 9.343851 9.417536 11.485938 11.803219 21 22 23 24 25 21 H 0.000000 22 H 2.485551 0.000000 23 O 4.818393 2.447578 0.000000 24 H 6.110529 4.638021 3.297761 0.000000 25 H 8.012672 6.051384 3.900813 2.378379 0.000000 26 O 7.934647 5.678568 3.306621 4.174861 2.845118 27 H 7.421306 5.238634 3.398046 3.668189 2.998741 28 H 8.770506 6.608854 5.170707 6.094393 5.317370 29 H 10.038941 7.710874 6.166021 7.820264 6.660100 30 H 10.142737 7.685653 5.843335 7.840245 6.412656 26 27 28 29 30 26 O 0.000000 27 H 3.952300 0.000000 28 H 5.741295 2.469701 0.000000 29 H 6.081310 4.282465 2.475663 0.000000 30 H 4.862243 4.949330 4.289727 2.477123 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 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 4.611584 -0.888490 0.722213 2 6 0 4.527583 -1.672912 -0.427181 3 6 0 3.509572 -1.451933 -1.349133 4 6 0 2.574859 -0.448960 -1.122518 5 6 0 2.654703 0.341598 0.025829 6 6 0 3.681945 0.115063 0.947162 7 1 0 3.729020 0.735801 1.832683 8 6 0 1.684969 1.438777 0.294184 9 6 0 0.648478 1.791428 -0.744178 10 6 0 -0.602817 1.336639 -0.827805 11 6 0 -1.121276 0.266560 0.066810 12 6 0 -2.577205 -0.076763 0.032644 13 6 0 -2.985898 -1.257531 0.664692 14 6 0 -4.322634 -1.623047 0.678327 15 6 0 -5.275537 -0.806970 0.071079 16 6 0 -4.883564 0.373771 -0.549549 17 6 0 -3.541300 0.735321 -0.574138 18 1 0 -3.259038 1.664778 -1.050350 19 1 0 -5.622701 1.015456 -1.013695 20 1 0 -6.321272 -1.090679 0.084726 21 1 0 -4.626681 -2.542385 1.164269 22 1 0 -2.233257 -1.872359 1.140900 23 8 0 -0.359238 -0.333520 0.808232 24 1 0 -1.260010 1.756989 -1.577898 25 1 0 0.968900 2.573275 -1.428492 26 8 0 1.765227 2.157691 1.271109 27 1 0 1.775616 -0.286162 -1.835037 28 1 0 3.441670 -2.063542 -2.240757 29 1 0 5.255267 -2.456743 -0.602109 30 1 0 5.403802 -1.063104 1.440401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0350076 0.1931540 0.1802142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3443484717 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.45D-07 NBFU= 556 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198982/Gau-1555741.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) = -767.575415339 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 556 NBasis= 558 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 556 NOA= 62 NOB= 62 NVA= 494 NVB= 494 **** Warning!!: The largest alpha MO coefficient is 0.15529753D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.29D-14 1.08D-09 XBig12= 3.13D+02 7.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.29D-14 1.08D-09 XBig12= 6.64D+01 1.36D+00. 90 vectors produced by pass 2 Test12= 3.29D-14 1.08D-09 XBig12= 8.80D-01 1.02D-01. 90 vectors produced by pass 3 Test12= 3.29D-14 1.08D-09 XBig12= 5.26D-03 5.05D-03. 90 vectors produced by pass 4 Test12= 3.29D-14 1.08D-09 XBig12= 1.65D-05 3.13D-04. 86 vectors produced by pass 5 Test12= 3.29D-14 1.08D-09 XBig12= 2.57D-08 1.21D-05. 45 vectors produced by pass 6 Test12= 3.29D-14 1.08D-09 XBig12= 3.72D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 3.29D-14 1.08D-09 XBig12= 4.86D-14 2.12D-08. 1 vectors produced by pass 8 Test12= 3.29D-14 1.08D-09 XBig12= 6.29D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.07D-15 Solved reduced A of dimension 585 with 93 vectors. Isotropic polarizability for W= 0.000000 200.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11804 -19.11617 -10.27124 -10.27113 -10.20927 Alpha occ. eigenvalues -- -10.19788 -10.19714 -10.19698 -10.19470 -10.19162 Alpha occ. eigenvalues -- -10.18994 -10.18911 -10.18888 -10.18780 -10.18744 Alpha occ. eigenvalues -- -10.18398 -10.18278 -10.18207 -1.05452 -1.04879 Alpha occ. eigenvalues -- -0.87896 -0.87162 -0.81755 -0.78177 -0.76958 Alpha occ. eigenvalues -- -0.76724 -0.75986 -0.69030 -0.64903 -0.63054 Alpha occ. eigenvalues -- -0.62109 -0.61064 -0.57711 -0.55475 -0.54100 Alpha occ. eigenvalues -- -0.51023 -0.49912 -0.48511 -0.47131 -0.46795 Alpha occ. eigenvalues -- -0.46178 -0.44857 -0.44405 -0.44150 -0.43783 Alpha occ. eigenvalues -- -0.43455 -0.42087 -0.40963 -0.39885 -0.37958 Alpha occ. eigenvalues -- -0.37637 -0.37116 -0.36557 -0.36180 -0.35506 Alpha occ. eigenvalues -- -0.29963 -0.27683 -0.27579 -0.27319 -0.26672 Alpha occ. eigenvalues -- -0.26418 -0.25803 Alpha virt. eigenvalues -- -0.09236 -0.06718 -0.03369 -0.02532 -0.01987 Alpha virt. eigenvalues -- -0.00748 0.00294 0.00811 0.01973 0.02365 Alpha virt. eigenvalues -- 0.02848 0.02931 0.03596 0.04033 0.04618 Alpha virt. eigenvalues -- 0.04861 0.05555 0.05587 0.05749 0.06472 Alpha virt. eigenvalues -- 0.07001 0.07220 0.07267 0.08203 0.08678 Alpha virt. eigenvalues -- 0.09426 0.10239 0.10318 0.10450 0.10834 Alpha virt. eigenvalues -- 0.11739 0.12633 0.13040 0.13325 0.13496 Alpha virt. eigenvalues -- 0.13760 0.13872 0.14069 0.14524 0.14924 Alpha virt. eigenvalues -- 0.15063 0.15469 0.15560 0.16143 0.16850 Alpha virt. eigenvalues -- 0.16900 0.17011 0.17132 0.18162 0.18557 Alpha virt. eigenvalues -- 0.18712 0.19025 0.19393 0.19475 0.19640 Alpha virt. eigenvalues -- 0.19892 0.20123 0.20220 0.21224 0.21284 Alpha virt. eigenvalues -- 0.21437 0.21801 0.22229 0.22593 0.22874 Alpha virt. eigenvalues -- 0.23116 0.23497 0.23634 0.23825 0.24339 Alpha virt. eigenvalues -- 0.24850 0.25201 0.25318 0.25804 0.26029 Alpha virt. eigenvalues -- 0.26715 0.26961 0.27635 0.28011 0.28165 Alpha virt. eigenvalues -- 0.28519 0.29062 0.29698 0.29991 0.30629 Alpha virt. eigenvalues -- 0.30789 0.31418 0.32148 0.32703 0.32840 Alpha virt. eigenvalues -- 0.33401 0.33874 0.34227 0.35062 0.36062 Alpha virt. eigenvalues -- 0.36658 0.37202 0.37823 0.38287 0.40957 Alpha virt. eigenvalues -- 0.41471 0.43797 0.44535 0.45208 0.45695 Alpha virt. eigenvalues -- 0.46320 0.46849 0.47260 0.48704 0.49022 Alpha virt. eigenvalues -- 0.49810 0.50153 0.50631 0.50854 0.51212 Alpha virt. eigenvalues -- 0.51409 0.52094 0.52616 0.52866 0.53171 Alpha virt. eigenvalues -- 0.53311 0.54238 0.54390 0.54611 0.55333 Alpha virt. eigenvalues -- 0.55960 0.57205 0.58062 0.58443 0.58912 Alpha virt. eigenvalues -- 0.59973 0.60274 0.61269 0.62010 0.62358 Alpha virt. eigenvalues -- 0.62816 0.63386 0.63659 0.63818 0.63869 Alpha virt. eigenvalues -- 0.64623 0.65006 0.65262 0.65681 0.66163 Alpha virt. eigenvalues -- 0.66297 0.67229 0.67524 0.68135 0.69085 Alpha virt. eigenvalues -- 0.69785 0.69897 0.70465 0.70842 0.71300 Alpha virt. eigenvalues -- 0.72004 0.72555 0.73604 0.74096 0.74962 Alpha virt. eigenvalues -- 0.75387 0.76030 0.76565 0.77077 0.77470 Alpha virt. eigenvalues -- 0.77641 0.78228 0.78995 0.79134 0.79540 Alpha virt. eigenvalues -- 0.80099 0.80358 0.81311 0.81625 0.81842 Alpha virt. eigenvalues -- 0.82316 0.82683 0.83003 0.83514 0.84130 Alpha virt. eigenvalues -- 0.84909 0.85212 0.86314 0.86968 0.87853 Alpha virt. eigenvalues -- 0.88928 0.89720 0.90019 0.91410 0.92228 Alpha virt. eigenvalues -- 0.93180 0.95831 0.96411 0.98681 0.99600 Alpha virt. eigenvalues -- 1.01398 1.01931 1.02471 1.03830 1.04944 Alpha virt. eigenvalues -- 1.06191 1.07287 1.08085 1.09285 1.09812 Alpha virt. eigenvalues -- 1.11038 1.13925 1.14916 1.15108 1.15194 Alpha virt. eigenvalues -- 1.16436 1.18266 1.18839 1.19445 1.19937 Alpha virt. eigenvalues -- 1.21140 1.21419 1.22307 1.22531 1.23063 Alpha virt. eigenvalues -- 1.23427 1.25088 1.26210 1.27329 1.28213 Alpha virt. eigenvalues -- 1.29458 1.30774 1.30942 1.31655 1.31937 Alpha virt. eigenvalues -- 1.32509 1.32812 1.33278 1.33699 1.34110 Alpha virt. eigenvalues -- 1.34248 1.34945 1.35741 1.37284 1.38316 Alpha virt. eigenvalues -- 1.40713 1.42045 1.42835 1.43580 1.46285 Alpha virt. eigenvalues -- 1.46955 1.47875 1.48919 1.49804 1.50911 Alpha virt. eigenvalues -- 1.51533 1.53690 1.53843 1.55677 1.55987 Alpha virt. eigenvalues -- 1.56635 1.58957 1.60526 1.60578 1.61674 Alpha virt. eigenvalues -- 1.62412 1.63404 1.63575 1.65771 1.66591 Alpha virt. eigenvalues -- 1.67168 1.71147 1.72122 1.74438 1.75002 Alpha virt. eigenvalues -- 1.76508 1.77097 1.78173 1.78845 1.79254 Alpha virt. eigenvalues -- 1.81655 1.83168 1.86052 1.87955 1.91319 Alpha virt. eigenvalues -- 1.92951 1.95304 1.95690 1.96665 1.98992 Alpha virt. eigenvalues -- 1.99965 2.00950 2.06604 2.10212 2.13141 Alpha virt. eigenvalues -- 2.15434 2.18466 2.19944 2.22035 2.23232 Alpha virt. eigenvalues -- 2.23423 2.29403 2.32275 2.33541 2.33882 Alpha virt. eigenvalues -- 2.34390 2.37337 2.40892 2.45904 2.52110 Alpha virt. eigenvalues -- 2.57851 2.59266 2.60036 2.61988 2.63448 Alpha virt. eigenvalues -- 2.64500 2.64873 2.65362 2.65763 2.65996 Alpha virt. eigenvalues -- 2.66660 2.67119 2.71882 2.73234 2.73536 Alpha virt. eigenvalues -- 2.73843 2.75085 2.75534 2.75919 2.76584 Alpha virt. eigenvalues -- 2.78478 2.79022 2.79714 2.82030 2.82812 Alpha virt. eigenvalues -- 2.82972 2.83663 2.83826 2.84628 2.87263 Alpha virt. eigenvalues -- 2.88775 2.90242 2.92653 2.93954 2.96763 Alpha virt. eigenvalues -- 2.97155 2.98788 3.00645 3.03135 3.03570 Alpha virt. eigenvalues -- 3.05983 3.08316 3.09771 3.10403 3.11014 Alpha virt. eigenvalues -- 3.11593 3.12038 3.12335 3.13235 3.14066 Alpha virt. eigenvalues -- 3.15465 3.16909 3.18433 3.20279 3.21181 Alpha virt. eigenvalues -- 3.22639 3.23989 3.26998 3.27778 3.28393 Alpha virt. eigenvalues -- 3.28873 3.28947 3.29216 3.30011 3.30603 Alpha virt. eigenvalues -- 3.32005 3.34074 3.35035 3.36707 3.37309 Alpha virt. eigenvalues -- 3.37819 3.38562 3.39737 3.40013 3.41613 Alpha virt. eigenvalues -- 3.42885 3.44496 3.44696 3.45868 3.46526 Alpha virt. eigenvalues -- 3.48214 3.49364 3.50022 3.51663 3.52034 Alpha virt. eigenvalues -- 3.52599 3.54360 3.55462 3.55884 3.57057 Alpha virt. eigenvalues -- 3.57152 3.57729 3.58618 3.59219 3.60340 Alpha virt. eigenvalues -- 3.61167 3.61810 3.62406 3.63629 3.64072 Alpha virt. eigenvalues -- 3.64954 3.65843 3.66874 3.68348 3.69707 Alpha virt. eigenvalues -- 3.72240 3.73256 3.73470 3.74915 3.75482 Alpha virt. eigenvalues -- 3.75665 3.76024 3.76514 3.78124 3.79381 Alpha virt. eigenvalues -- 3.80257 3.81213 3.84370 3.86257 3.87060 Alpha virt. eigenvalues -- 3.87873 3.89281 3.90989 3.91860 3.91980 Alpha virt. eigenvalues -- 3.92383 3.93608 3.94188 3.94510 3.96345 Alpha virt. eigenvalues -- 3.97239 3.97803 4.06435 4.07453 4.09168 Alpha virt. eigenvalues -- 4.11251 4.12291 4.13666 4.16791 4.21338 Alpha virt. eigenvalues -- 4.34104 4.40579 4.52759 4.53660 4.57325 Alpha virt. eigenvalues -- 4.58373 4.64794 4.65916 4.80012 4.81531 Alpha virt. eigenvalues -- 4.82723 4.91550 5.04600 5.09620 5.14514 Alpha virt. eigenvalues -- 5.28968 5.29786 5.37615 5.45478 6.07227 Alpha virt. eigenvalues -- 6.10090 6.83810 6.84359 6.88232 6.93402 Alpha virt. eigenvalues -- 7.05410 7.06782 7.25661 7.28123 7.30190 Alpha virt. eigenvalues -- 7.32915 23.64909 23.67889 23.82971 23.94291 Alpha virt. eigenvalues -- 23.96557 23.99695 24.00604 24.04103 24.06263 Alpha virt. eigenvalues -- 24.11097 24.12476 24.13198 24.14167 24.17687 Alpha virt. eigenvalues -- 24.18766 24.30522 50.05250 50.07300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.337160 -0.118646 0.965709 -0.797716 0.642326 -1.011587 2 C -0.118646 5.482279 -0.307474 0.734359 -0.767656 0.707722 3 C 0.965709 -0.307474 8.277272 -1.599336 0.334553 -1.706203 4 C -0.797716 0.734359 -1.599336 9.292379 -1.245145 -0.733981 5 C 0.642326 -0.767656 0.334553 -1.245145 8.506958 -1.033919 6 C -1.011587 0.707722 -1.706203 -0.733981 -1.033919 9.437744 7 H -0.084406 0.029323 -0.005812 0.001592 -0.109788 0.491101 8 C -0.105220 -0.040403 0.189800 0.142227 -0.874536 -0.025958 9 C -0.081872 0.045885 -0.199304 0.601437 -1.311296 0.136648 10 C 0.028837 -0.015626 -0.015912 -0.122989 0.953218 -0.184939 11 C 0.004998 -0.013848 0.100093 0.009383 0.090406 -0.102492 12 C -0.013154 0.004696 -0.010413 -0.012606 0.028451 0.028282 13 C 0.010061 -0.000111 -0.014921 0.026663 -0.023668 -0.018768 14 C 0.001106 0.000501 -0.003379 0.015190 -0.021190 -0.000452 15 C 0.000073 0.000055 -0.000035 0.002156 -0.002662 -0.000400 16 C -0.000037 -0.000554 -0.000220 -0.034274 0.054519 0.002272 17 C -0.003542 -0.000626 0.018407 -0.035729 0.054595 0.003503 18 H 0.000007 -0.000007 0.000323 0.001197 -0.001915 -0.000288 19 H -0.000000 -0.000000 -0.000002 -0.000011 0.000015 0.000001 20 H 0.000000 -0.000000 -0.000001 -0.000003 0.000005 0.000000 21 H -0.000000 0.000000 0.000003 0.000000 -0.000010 0.000002 22 H 0.000106 -0.000078 -0.000238 -0.000699 0.000987 0.000135 23 O 0.009691 -0.002665 0.003048 -0.052990 0.121910 -0.039577 24 H 0.000062 -0.000104 0.001262 0.000127 -0.002775 -0.001425 25 H 0.000319 -0.000131 -0.001362 -0.027904 0.030507 0.009018 26 O 0.066673 -0.011930 0.007177 -0.066526 -0.024482 -0.064812 27 H -0.004874 0.021091 -0.083626 0.468229 -0.106650 0.007295 28 H 0.018031 -0.072066 0.414647 -0.055877 0.032592 -0.001279 29 H -0.063980 0.425695 -0.064147 0.017733 -0.002094 0.022272 30 H 0.429711 -0.064949 0.019524 -0.004486 0.011808 -0.059605 7 8 9 10 11 12 1 C -0.084406 -0.105220 -0.081872 0.028837 0.004998 -0.013154 2 C 0.029323 -0.040403 0.045885 -0.015626 -0.013848 0.004696 3 C -0.005812 0.189800 -0.199304 -0.015912 0.100093 -0.010413 4 C 0.001592 0.142227 0.601437 -0.122989 0.009383 -0.012606 5 C -0.109788 -0.874536 -1.311296 0.953218 0.090406 0.028451 6 C 0.491101 -0.025958 0.136648 -0.184939 -0.102492 0.028282 7 H 0.535441 0.011056 0.004712 -0.001207 0.000985 0.000081 8 C 0.011056 6.110763 1.450766 -1.222106 -0.276635 -0.035633 9 C 0.004712 1.450766 8.366363 -1.518814 -0.818349 -0.214219 10 C -0.001207 -1.222106 -1.518814 7.658300 0.631465 -0.353748 11 C 0.000985 -0.276635 -0.818349 0.631465 5.561313 0.069436 12 C 0.000081 -0.035633 -0.214219 -0.353748 0.069436 6.931334 13 C -0.000031 0.059958 -0.054784 -0.473584 -0.734236 0.541214 14 C 0.000006 0.007971 -0.001184 0.027504 0.250370 -0.350800 15 C -0.000001 0.003455 -0.005982 -0.041763 -0.131900 -0.413172 16 C 0.000002 -0.057731 -0.248506 -0.101720 0.210835 -0.336795 17 C 0.000049 -0.097546 -0.093418 0.556912 0.405240 -0.424613 18 H -0.000000 -0.000372 -0.003689 -0.012676 0.008568 -0.076546 19 H -0.000000 0.000012 0.000214 0.003160 0.003297 0.021726 20 H 0.000000 -0.000004 -0.000026 0.000054 -0.000708 -0.002329 21 H -0.000000 0.000010 0.000048 0.000146 0.003802 0.020979 22 H -0.000000 -0.000110 0.002133 0.011902 -0.016856 -0.053195 23 O -0.000060 0.022718 -0.129874 0.001093 0.410126 -0.079563 24 H 0.000001 0.016633 -0.048800 0.343357 -0.023877 0.054478 25 H 0.000009 -0.084667 0.357257 0.010160 0.033117 0.002240 26 O 0.009632 0.539397 -0.130816 -0.017294 -0.003051 -0.002360 27 H -0.000368 0.022014 0.043717 -0.023974 -0.011574 -0.002332 28 H 0.000092 0.000951 0.000342 0.000158 -0.000319 0.000063 29 H -0.000342 0.000838 -0.000132 0.000017 0.000010 -0.000003 30 H -0.005503 0.005005 0.000365 -0.000392 -0.000025 -0.000003 13 14 15 16 17 18 1 C 0.010061 0.001106 0.000073 -0.000037 -0.003542 0.000007 2 C -0.000111 0.000501 0.000055 -0.000554 -0.000626 -0.000007 3 C -0.014921 -0.003379 -0.000035 -0.000220 0.018407 0.000323 4 C 0.026663 0.015190 0.002156 -0.034274 -0.035729 0.001197 5 C -0.023668 -0.021190 -0.002662 0.054519 0.054595 -0.001915 6 C -0.018768 -0.000452 -0.000400 0.002272 0.003503 -0.000288 7 H -0.000031 0.000006 -0.000001 0.000002 0.000049 -0.000000 8 C 0.059958 0.007971 0.003455 -0.057731 -0.097546 -0.000372 9 C -0.054784 -0.001184 -0.005982 -0.248506 -0.093418 -0.003689 10 C -0.473584 0.027504 -0.041763 -0.101720 0.556912 -0.012676 11 C -0.734236 0.250370 -0.131900 0.210835 0.405240 0.008568 12 C 0.541214 -0.350800 -0.413172 -0.336795 -0.424613 -0.076546 13 C 10.526522 -1.709124 0.503489 -1.084719 -2.268632 -0.001770 14 C -1.709124 6.976186 0.171314 0.472781 0.019588 0.008442 15 C 0.503489 0.171314 5.366013 0.259334 0.016913 0.016765 16 C -1.084719 0.472781 0.259334 8.312143 -1.370704 -0.045886 17 C -2.268632 0.019588 0.016913 -1.370704 9.624541 0.430432 18 H -0.001770 0.008442 0.016765 -0.045886 0.430432 0.592630 19 H -0.004099 0.015767 -0.066496 0.387859 -0.023118 -0.005970 20 H 0.022200 -0.067032 0.430073 -0.062668 0.017374 -0.000426 21 H -0.052835 0.425927 -0.072937 0.021486 -0.008744 0.000114 22 H 0.436946 -0.075719 0.026761 -0.010770 0.019140 -0.000368 23 O -0.014890 0.052669 -0.002392 -0.016082 -0.071955 0.000296 24 H 0.023053 -0.005165 0.001077 -0.013198 -0.031725 0.000519 25 H -0.000316 -0.000051 0.000039 0.000301 0.002755 0.000082 26 O 0.003958 0.000857 -0.000063 0.000849 0.001433 -0.000028 27 H -0.000665 0.000022 -0.000055 0.000006 -0.001880 0.000003 28 H -0.000092 -0.000008 0.000000 -0.000002 0.000022 -0.000000 29 H 0.000004 0.000001 -0.000000 0.000000 0.000001 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000106 0.009691 0.000062 2 C -0.000000 -0.000000 0.000000 -0.000078 -0.002665 -0.000104 3 C -0.000002 -0.000001 0.000003 -0.000238 0.003048 0.001262 4 C -0.000011 -0.000003 0.000000 -0.000699 -0.052990 0.000127 5 C 0.000015 0.000005 -0.000010 0.000987 0.121910 -0.002775 6 C 0.000001 0.000000 0.000002 0.000135 -0.039577 -0.001425 7 H -0.000000 0.000000 -0.000000 -0.000000 -0.000060 0.000001 8 C 0.000012 -0.000004 0.000010 -0.000110 0.022718 0.016633 9 C 0.000214 -0.000026 0.000048 0.002133 -0.129874 -0.048800 10 C 0.003160 0.000054 0.000146 0.011902 0.001093 0.343357 11 C 0.003297 -0.000708 0.003802 -0.016856 0.410126 -0.023877 12 C 0.021726 -0.002329 0.020979 -0.053195 -0.079563 0.054478 13 C -0.004099 0.022200 -0.052835 0.436946 -0.014890 0.023053 14 C 0.015767 -0.067032 0.425927 -0.075719 0.052669 -0.005165 15 C -0.066496 0.430073 -0.072937 0.026761 -0.002392 0.001077 16 C 0.387859 -0.062668 0.021486 -0.010770 -0.016082 -0.013198 17 C -0.023118 0.017374 -0.008744 0.019140 -0.071955 -0.031725 18 H -0.005970 -0.000426 0.000114 -0.000368 0.000296 0.000519 19 H 0.584782 -0.005610 -0.000387 0.000092 0.000016 -0.000028 20 H -0.005610 0.583151 -0.005648 -0.000338 0.000009 -0.000000 21 H -0.000387 -0.005648 0.582105 -0.005500 0.000153 -0.000001 22 H 0.000092 -0.000338 -0.005500 0.534340 0.007143 -0.000031 23 O 0.000016 0.000009 0.000153 0.007143 8.196054 0.006409 24 H -0.000028 -0.000000 -0.000001 -0.000031 0.006409 0.602731 25 H -0.000000 -0.000000 0.000000 -0.000002 -0.000896 -0.011050 26 O 0.000000 0.000000 0.000000 0.000006 -0.002501 -0.001744 27 H -0.000000 0.000000 -0.000000 0.000008 0.000073 0.000254 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000014 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000000 25 26 27 28 29 30 1 C 0.000319 0.066673 -0.004874 0.018031 -0.063980 0.429711 2 C -0.000131 -0.011930 0.021091 -0.072066 0.425695 -0.064949 3 C -0.001362 0.007177 -0.083626 0.414647 -0.064147 0.019524 4 C -0.027904 -0.066526 0.468229 -0.055877 0.017733 -0.004486 5 C 0.030507 -0.024482 -0.106650 0.032592 -0.002094 0.011808 6 C 0.009018 -0.064812 0.007295 -0.001279 0.022272 -0.059605 7 H 0.000009 0.009632 -0.000368 0.000092 -0.000342 -0.005503 8 C -0.084667 0.539397 0.022014 0.000951 0.000838 0.005005 9 C 0.357257 -0.130816 0.043717 0.000342 -0.000132 0.000365 10 C 0.010160 -0.017294 -0.023974 0.000158 0.000017 -0.000392 11 C 0.033117 -0.003051 -0.011574 -0.000319 0.000010 -0.000025 12 C 0.002240 -0.002360 -0.002332 0.000063 -0.000003 -0.000003 13 C -0.000316 0.003958 -0.000665 -0.000092 0.000004 0.000000 14 C -0.000051 0.000857 0.000022 -0.000008 0.000001 -0.000000 15 C 0.000039 -0.000063 -0.000055 0.000000 -0.000000 0.000000 16 C 0.000301 0.000849 0.000006 -0.000002 0.000000 -0.000000 17 C 0.002755 0.001433 -0.001880 0.000022 0.000001 -0.000001 18 H 0.000082 -0.000028 0.000003 -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000002 0.000006 0.000008 -0.000000 -0.000000 -0.000000 23 O -0.000896 -0.002501 0.000073 0.000014 -0.000002 0.000004 24 H -0.011050 -0.001744 0.000254 0.000000 -0.000000 0.000000 25 H 0.565094 0.001038 -0.001502 0.000001 0.000000 -0.000002 26 O 0.001038 8.105103 -0.000099 0.000032 0.000001 0.000136 27 H -0.001502 -0.000099 0.572500 -0.005234 -0.000414 0.000108 28 H 0.000001 0.000032 -0.005234 0.587520 -0.005665 -0.000394 29 H 0.000000 0.000001 -0.000414 -0.005665 0.587086 -0.005678 30 H -0.000002 0.000136 0.000108 -0.000394 -0.005678 0.585495 Mulliken charges: 1 1 C -0.229835 2 C -0.034733 3 C -0.319431 4 C -0.522400 5 C 0.664938 6 C 0.139688 7 H 0.123436 8 C 0.237346 9 C -0.148821 10 C -0.119537 11 C 0.340429 12 C 0.678505 13 C 0.303179 14 C -0.212098 15 C -0.059659 16 C -0.338520 17 C -0.738668 18 H 0.090564 19 H 0.088777 20 H 0.091927 21 H 0.091287 22 H 0.124205 23 O -0.417980 24 H 0.089956 25 H 0.115947 26 O -0.410587 27 H 0.107929 28 H 0.086472 29 H 0.088798 30 H 0.088885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140950 2 C 0.054066 3 C -0.232959 4 C -0.414471 5 C 0.664938 6 C 0.263124 8 C 0.237346 9 C -0.032874 10 C -0.029581 11 C 0.340429 12 C 0.678505 13 C 0.427384 14 C -0.120811 15 C 0.032268 16 C -0.249742 17 C -0.648104 23 O -0.417980 26 O -0.410587 APT charges: 1 1 C -0.066932 2 C 0.011080 3 C -0.076176 4 C -0.001017 5 C -0.305949 6 C 0.012104 7 H 0.081450 8 C 1.142738 9 C 0.015106 10 C -0.316192 11 C 1.110433 12 C -0.321596 13 C 0.003770 14 C -0.077352 15 C 0.009679 16 C -0.079014 17 C 0.011267 18 H 0.053076 19 H 0.029170 20 H 0.034667 21 H 0.029953 22 H 0.084341 23 O -0.775382 24 H 0.030004 25 H 0.032580 26 O -0.809701 27 H 0.047695 28 H 0.030614 29 H 0.032060 30 H 0.027524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039407 2 C 0.043140 3 C -0.045562 4 C 0.046678 5 C -0.305949 6 C 0.093554 8 C 1.142738 9 C 0.047685 10 C -0.286188 11 C 1.110433 12 C -0.321596 13 C 0.088111 14 C -0.047400 15 C 0.044345 16 C -0.049844 17 C 0.064343 23 O -0.775382 26 O -0.809701 Electronic spatial extent (au): = 5947.4011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8636 Y= -1.2721 Z= -3.4593 Tot= 4.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7498 YY= -103.0926 ZZ= -104.9696 XY= -5.9316 XZ= -0.2301 YZ= -7.4265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.1875 YY= -6.1552 ZZ= -8.0323 XY= -5.9316 XZ= -0.2301 YZ= -7.4265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7680 YYY= -10.5433 ZZZ= 1.7035 XYY= -9.4693 XXY= -39.1135 XXZ= 10.2765 XZZ= 10.4965 YZZ= -3.3848 YYZ= -15.7286 XYZ= 12.7546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6085.4026 YYYY= -1030.3118 ZZZZ= -532.1879 XXXY= -81.9037 XXXZ= 134.4212 YYYX= -8.1946 YYYZ= -43.9578 ZZZX= 11.4847 ZZZY= 3.0712 XXYY= -1215.9841 XXZZ= -1232.7856 YYZZ= -250.7534 XXYZ= -52.1254 YYXZ= -50.0391 ZZXY= -19.8939 N-N= 1.140344348472D+03 E-N=-4.068040573789D+03 KE= 7.644458674427D+02 Exact polarizability: 275.731 -8.341 176.173 12.512 -4.242 149.511 Approx polarizability: 369.672 -16.534 301.608 30.967 -4.788 265.457 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8538 -1.5490 -1.0635 -0.0006 0.0008 0.0015 Low frequencies --- 11.9216 27.1239 32.9920 Diagonal vibrational polarizability: 140.3648291 143.4829746 35.8961013 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 -- 11.8722 27.1192 32.9829 Red. masses -- 6.1394 3.9799 4.1089 Frc consts -- 0.0005 0.0017 0.0026 IR Inten -- 1.1775 0.1900 0.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.13 -0.04 0.01 -0.03 -0.02 0.19 0.15 -0.15 2 6 -0.19 -0.13 -0.03 0.05 0.04 -0.08 0.06 0.03 -0.06 3 6 -0.20 -0.05 -0.01 0.07 0.09 -0.09 -0.10 -0.11 0.07 4 6 -0.12 0.01 0.00 0.05 0.06 -0.05 -0.11 -0.13 0.11 5 6 -0.04 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 6 6 -0.04 -0.06 -0.02 -0.01 -0.06 0.02 0.17 0.12 -0.11 7 1 0.03 -0.06 -0.03 -0.04 -0.12 0.06 0.27 0.21 -0.18 8 6 0.05 0.08 0.01 -0.01 -0.04 0.05 0.01 -0.03 0.06 9 6 0.01 0.12 0.06 0.01 -0.01 0.04 0.00 -0.02 0.07 10 6 0.00 0.13 0.09 0.01 0.00 0.01 -0.00 -0.00 0.06 11 6 0.02 0.11 0.08 -0.01 -0.00 -0.00 -0.03 0.00 0.05 12 6 0.05 0.02 0.02 -0.02 0.01 -0.00 -0.03 0.01 0.01 13 6 0.09 0.02 0.04 -0.05 0.12 0.18 -0.06 0.02 0.01 14 6 0.12 -0.07 -0.02 -0.05 0.12 0.20 -0.06 0.02 -0.04 15 6 0.09 -0.17 -0.11 -0.02 0.01 0.01 -0.03 0.01 -0.09 16 6 0.05 -0.16 -0.13 0.01 -0.10 -0.19 -0.01 -0.00 -0.09 17 6 0.02 -0.07 -0.07 0.01 -0.10 -0.19 -0.01 0.00 -0.04 18 1 -0.02 -0.07 -0.09 0.03 -0.18 -0.34 0.01 -0.01 -0.04 19 1 0.03 -0.23 -0.20 0.03 -0.18 -0.34 0.01 -0.01 -0.13 20 1 0.11 -0.24 -0.15 -0.02 0.02 0.01 -0.03 0.01 -0.13 21 1 0.15 -0.08 0.00 -0.07 0.21 0.35 -0.08 0.02 -0.04 22 1 0.11 0.09 0.11 -0.07 0.20 0.32 -0.08 0.02 0.04 23 8 0.02 0.17 0.13 -0.02 -0.01 0.00 -0.05 -0.00 0.07 24 1 -0.01 0.15 0.12 0.02 0.03 0.01 0.01 0.01 0.06 25 1 -0.01 0.14 0.07 0.02 0.01 0.06 0.02 -0.03 0.07 26 8 0.15 0.11 -0.02 -0.03 -0.09 0.08 0.03 -0.04 0.06 27 1 -0.12 0.07 0.02 0.06 0.09 -0.06 -0.22 -0.24 0.21 28 1 -0.26 -0.05 -0.01 0.10 0.15 -0.13 -0.20 -0.21 0.14 29 1 -0.25 -0.18 -0.04 0.07 0.07 -0.11 0.07 0.05 -0.10 30 1 -0.11 -0.18 -0.05 -0.01 -0.07 -0.02 0.31 0.27 -0.26 4 5 6 A A A Frequencies -- 57.0528 92.9479 125.3931 Red. masses -- 6.8635 8.1343 5.3992 Frc consts -- 0.0132 0.0414 0.0500 IR Inten -- 2.3137 0.4516 2.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.03 -0.04 0.01 0.06 -0.01 0.06 2 6 0.14 0.04 -0.05 -0.05 -0.01 -0.01 0.12 -0.03 0.07 3 6 0.19 0.06 -0.09 -0.02 0.07 -0.03 0.14 -0.06 0.03 4 6 0.13 0.01 -0.09 0.03 0.11 -0.02 0.10 -0.08 -0.01 5 6 0.04 -0.05 -0.04 0.06 0.09 0.00 0.05 -0.06 -0.03 6 6 -0.01 -0.08 0.01 0.03 0.02 0.01 0.03 -0.03 0.01 7 1 -0.09 -0.12 0.05 0.06 0.01 0.02 -0.01 -0.01 -0.01 8 6 0.02 -0.06 -0.07 0.12 0.14 -0.02 0.07 -0.03 -0.04 9 6 -0.00 -0.13 -0.07 -0.05 -0.01 0.10 -0.01 0.08 0.06 10 6 -0.03 -0.07 0.04 -0.00 -0.14 0.14 -0.08 0.23 0.13 11 6 -0.07 0.08 0.19 0.00 -0.20 0.07 -0.09 0.10 -0.03 12 6 -0.07 0.04 0.10 -0.03 -0.12 0.03 -0.10 0.09 -0.00 13 6 -0.08 -0.00 0.01 -0.15 -0.07 0.04 -0.02 0.06 0.00 14 6 -0.06 -0.05 -0.12 -0.18 0.03 -0.01 0.01 -0.04 0.02 15 6 -0.05 -0.04 -0.14 -0.10 0.09 -0.07 -0.06 -0.12 0.02 16 6 -0.04 0.01 -0.03 0.02 0.05 -0.08 -0.15 -0.09 0.02 17 6 -0.05 0.05 0.09 0.05 -0.06 -0.02 -0.17 0.02 0.01 18 1 -0.04 0.09 0.17 0.13 -0.08 -0.02 -0.25 0.04 -0.00 19 1 -0.03 0.02 -0.04 0.10 0.10 -0.13 -0.20 -0.15 0.01 20 1 -0.04 -0.08 -0.24 -0.12 0.17 -0.11 -0.04 -0.19 0.02 21 1 -0.07 -0.09 -0.21 -0.28 0.07 -0.00 0.08 -0.06 0.02 22 1 -0.09 -0.01 0.03 -0.22 -0.13 0.08 0.03 0.11 -0.02 23 8 -0.12 0.20 0.34 -0.02 -0.29 0.02 -0.06 -0.05 -0.20 24 1 -0.02 -0.15 -0.01 -0.03 -0.14 0.16 -0.11 0.44 0.27 25 1 0.02 -0.26 -0.20 -0.20 0.07 0.11 -0.03 0.16 0.15 26 8 0.04 -0.00 -0.11 0.28 0.29 -0.14 0.17 0.01 -0.08 27 1 0.17 0.02 -0.13 0.05 0.17 -0.02 0.11 -0.11 -0.04 28 1 0.27 0.11 -0.14 -0.03 0.10 -0.04 0.18 -0.08 0.04 29 1 0.18 0.08 -0.05 -0.09 -0.05 -0.01 0.14 -0.01 0.10 30 1 -0.01 -0.05 0.05 -0.05 -0.10 0.03 0.04 0.02 0.09 7 8 9 A A A Frequencies -- 141.3213 159.5865 200.0010 Red. masses -- 5.4106 5.3262 4.4670 Frc consts -- 0.0637 0.0799 0.1053 IR Inten -- 0.2695 1.9560 4.9909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.01 -0.05 0.02 -0.06 0.09 0.04 2 6 -0.08 -0.08 0.09 -0.11 -0.17 0.11 0.04 0.04 0.07 3 6 -0.01 -0.04 0.02 -0.00 -0.04 0.02 0.07 -0.07 0.01 4 6 0.06 0.05 -0.09 0.16 0.14 -0.10 -0.00 -0.10 -0.10 5 6 0.06 0.09 -0.12 0.19 0.17 -0.12 -0.09 -0.05 -0.13 6 6 0.03 0.10 -0.08 0.17 0.13 -0.10 -0.13 0.04 -0.07 7 1 0.02 0.14 -0.11 0.21 0.17 -0.13 -0.23 0.09 -0.10 8 6 -0.02 0.01 -0.07 0.07 0.05 -0.01 -0.05 -0.03 -0.07 9 6 -0.03 -0.00 -0.05 0.02 0.02 0.03 -0.10 0.12 0.06 10 6 -0.04 0.01 0.06 0.02 0.00 0.02 -0.10 0.11 0.15 11 6 0.03 -0.00 0.09 -0.04 0.00 -0.01 0.03 -0.02 0.06 12 6 0.00 0.09 0.22 -0.03 -0.06 -0.12 0.07 -0.12 -0.03 13 6 -0.03 0.08 0.18 -0.02 -0.06 -0.10 0.00 -0.10 -0.04 14 6 -0.01 0.00 -0.04 -0.03 -0.02 0.02 -0.04 0.03 -0.00 15 6 0.04 -0.07 -0.21 -0.06 0.02 0.11 0.02 0.12 0.03 16 6 0.06 -0.00 -0.08 -0.07 -0.02 0.04 0.10 0.05 -0.03 17 6 0.04 0.09 0.16 -0.06 -0.06 -0.09 0.13 -0.07 -0.06 18 1 0.05 0.12 0.23 -0.07 -0.08 -0.13 0.18 -0.10 -0.07 19 1 0.09 -0.03 -0.17 -0.09 -0.00 0.09 0.15 0.11 -0.03 20 1 0.07 -0.16 -0.43 -0.08 0.08 0.24 -0.01 0.23 0.10 21 1 -0.03 -0.03 -0.11 -0.02 -0.00 0.05 -0.11 0.06 0.02 22 1 -0.05 0.10 0.25 -0.01 -0.07 -0.14 -0.04 -0.16 -0.04 23 8 0.10 -0.14 -0.09 -0.10 0.07 0.10 0.07 0.04 0.08 24 1 -0.09 -0.00 0.10 0.04 0.01 -0.00 -0.18 0.19 0.27 25 1 -0.07 -0.02 -0.09 -0.01 0.01 0.00 -0.18 0.23 0.15 26 8 -0.15 -0.11 0.02 -0.04 -0.10 0.11 0.03 -0.11 -0.02 27 1 0.09 0.06 -0.12 0.20 0.20 -0.14 0.03 -0.18 -0.16 28 1 -0.02 -0.10 0.06 -0.07 -0.10 0.07 0.16 -0.12 0.04 29 1 -0.16 -0.17 0.19 -0.27 -0.35 0.24 0.10 0.07 0.14 30 1 -0.08 -0.00 0.07 -0.04 -0.11 0.06 -0.09 0.18 0.09 10 11 12 A A A Frequencies -- 273.9733 305.6232 374.7023 Red. masses -- 5.5430 6.9546 4.8491 Frc consts -- 0.2451 0.3827 0.4011 IR Inten -- 4.5463 16.7415 1.6200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.04 0.04 -0.04 -0.01 -0.07 0.07 0.04 2 6 -0.02 0.06 0.07 0.02 -0.05 0.00 -0.04 0.15 -0.02 3 6 0.02 -0.01 0.00 0.02 -0.00 0.01 -0.10 0.02 0.02 4 6 -0.04 -0.04 -0.11 0.04 0.01 0.03 -0.09 0.01 -0.00 5 6 -0.09 -0.01 -0.12 0.03 0.00 0.03 0.03 0.03 -0.04 6 6 -0.13 0.07 -0.08 0.06 -0.02 0.00 -0.09 0.01 0.06 7 1 -0.22 0.13 -0.12 0.10 -0.03 0.01 -0.19 -0.00 0.08 8 6 0.02 0.03 0.06 -0.02 0.00 0.07 0.14 0.03 -0.08 9 6 -0.00 0.08 0.10 -0.05 0.06 0.04 0.23 -0.04 -0.17 10 6 0.12 -0.20 -0.19 -0.04 0.03 -0.20 0.15 0.09 0.08 11 6 0.01 -0.06 -0.08 0.00 0.02 -0.13 0.08 0.08 0.10 12 6 -0.03 0.07 -0.00 -0.01 -0.16 0.09 0.00 0.01 0.06 13 6 0.01 0.09 0.04 -0.16 -0.12 0.12 -0.08 -0.05 -0.05 14 6 0.04 -0.00 0.01 -0.21 -0.04 -0.00 -0.10 -0.02 -0.03 15 6 0.02 -0.07 -0.04 -0.14 -0.01 -0.09 -0.14 0.00 0.06 16 6 -0.04 -0.01 0.03 -0.02 0.01 0.03 -0.07 -0.07 -0.02 17 6 -0.06 0.07 0.04 0.01 -0.11 0.13 -0.05 -0.07 -0.00 18 1 -0.09 0.09 0.06 0.10 -0.11 0.18 -0.07 -0.09 -0.05 19 1 -0.08 -0.04 0.05 0.08 0.10 0.01 -0.02 -0.06 -0.08 20 1 0.04 -0.15 -0.11 -0.15 0.02 -0.21 -0.15 0.06 0.13 21 1 0.09 -0.02 -0.00 -0.30 -0.02 -0.03 -0.08 -0.04 -0.04 22 1 0.04 0.13 0.06 -0.27 -0.21 0.19 -0.12 -0.13 -0.09 23 8 -0.07 -0.02 0.04 0.23 0.31 -0.15 0.10 -0.03 -0.02 24 1 0.20 -0.36 -0.35 0.05 0.05 -0.28 0.16 0.01 0.02 25 1 -0.01 0.12 0.15 0.02 0.12 0.14 0.31 -0.31 -0.44 26 8 0.27 -0.11 0.15 0.10 0.00 0.06 0.06 -0.13 0.04 27 1 -0.00 -0.09 -0.16 0.05 0.03 0.02 -0.12 0.02 0.04 28 1 0.10 -0.06 0.03 0.00 0.02 -0.00 -0.10 -0.05 0.06 29 1 0.01 0.07 0.14 -0.01 -0.08 -0.00 0.03 0.22 -0.06 30 1 -0.12 0.17 0.08 0.05 -0.05 -0.01 -0.07 0.03 0.04 13 14 15 A A A Frequencies -- 388.6354 412.0476 413.7555 Red. masses -- 4.8040 2.8329 2.9402 Frc consts -- 0.4275 0.2834 0.2966 IR Inten -- 10.9292 0.1106 0.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.04 0.01 0.00 -0.01 0.12 0.15 -0.10 2 6 0.16 -0.00 -0.08 0.01 -0.01 -0.00 -0.04 -0.01 0.02 3 6 -0.01 -0.14 0.07 -0.00 -0.02 0.01 -0.12 -0.10 0.09 4 6 0.04 -0.07 0.01 0.01 0.01 -0.01 0.12 0.15 -0.10 5 6 0.04 0.07 -0.06 -0.00 0.00 -0.00 -0.01 -0.02 0.02 6 6 -0.06 -0.14 0.03 -0.01 -0.02 0.00 -0.11 -0.11 0.11 7 1 -0.12 -0.28 0.13 -0.02 -0.04 0.02 -0.24 -0.25 0.21 8 6 0.06 0.19 -0.08 -0.00 0.01 0.00 -0.01 -0.04 0.01 9 6 0.03 0.28 -0.03 -0.01 0.01 0.00 -0.01 -0.05 0.01 10 6 0.12 -0.02 -0.03 -0.00 -0.01 -0.01 -0.03 0.00 0.00 11 6 0.09 -0.06 -0.03 -0.00 0.00 -0.00 -0.02 0.00 -0.01 12 6 0.01 -0.01 -0.04 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 13 6 -0.05 0.04 0.03 0.03 -0.10 -0.17 0.01 0.00 0.02 14 6 -0.05 0.00 0.00 -0.02 0.10 0.18 0.01 -0.01 -0.01 15 6 -0.06 -0.05 -0.04 0.00 -0.01 -0.01 0.02 0.01 -0.00 16 6 -0.05 -0.01 0.05 0.02 -0.10 -0.17 0.01 0.02 0.01 17 6 -0.04 -0.01 0.02 -0.02 0.10 0.17 0.01 -0.00 -0.01 18 1 -0.08 0.01 0.03 -0.05 0.24 0.43 0.02 -0.01 -0.03 19 1 -0.05 0.03 0.09 0.05 -0.20 -0.35 0.01 0.02 0.03 20 1 -0.06 -0.09 -0.10 0.00 -0.01 -0.02 0.02 0.01 -0.01 21 1 -0.02 -0.00 0.02 -0.06 0.22 0.39 0.01 -0.01 -0.03 22 1 -0.08 0.05 0.09 0.06 -0.22 -0.38 0.01 0.02 0.03 23 8 -0.02 -0.04 0.10 -0.01 0.01 0.00 -0.01 0.01 -0.02 24 1 0.01 -0.03 0.05 -0.00 -0.04 -0.03 -0.02 0.03 0.00 25 1 -0.19 0.50 0.12 -0.01 0.01 -0.01 0.00 -0.05 0.01 26 8 -0.17 0.05 0.04 0.00 0.01 0.01 0.04 -0.01 -0.02 27 1 0.05 -0.11 -0.02 0.03 0.01 -0.02 0.28 0.36 -0.24 28 1 -0.11 -0.22 0.13 -0.02 -0.03 0.02 -0.23 -0.23 0.19 29 1 0.26 0.11 -0.16 0.01 -0.00 -0.00 -0.07 -0.04 0.04 30 1 0.02 -0.03 -0.01 0.02 0.02 -0.02 0.28 0.31 -0.23 16 17 18 A A A Frequencies -- 438.0438 452.9368 478.8703 Red. masses -- 4.4957 4.0867 4.2210 Frc consts -- 0.5083 0.4940 0.5703 IR Inten -- 6.0515 14.5193 3.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.04 -0.09 0.04 0.00 -0.02 0.06 2 6 0.04 -0.10 0.02 0.12 0.09 -0.09 -0.03 0.09 -0.03 3 6 0.07 -0.04 -0.01 -0.06 -0.07 0.07 -0.09 0.04 0.02 4 6 0.05 -0.03 -0.04 -0.01 -0.02 0.05 -0.02 0.05 0.06 5 6 -0.08 -0.03 0.00 0.14 0.17 -0.10 0.12 0.04 0.01 6 6 -0.02 -0.03 -0.07 -0.01 -0.05 0.03 0.06 0.01 0.10 7 1 0.01 -0.02 -0.08 -0.11 -0.21 0.15 0.01 -0.03 0.14 8 6 -0.08 0.05 0.09 0.02 0.09 -0.01 0.02 -0.11 -0.11 9 6 -0.05 0.01 0.06 -0.13 -0.04 -0.01 -0.14 -0.01 0.04 10 6 0.01 -0.10 -0.02 -0.14 -0.02 -0.05 -0.08 -0.14 0.00 11 6 0.06 0.03 0.13 -0.14 0.05 0.02 0.09 -0.11 -0.00 12 6 -0.02 0.17 0.17 -0.05 0.02 0.12 0.01 0.07 -0.04 13 6 -0.00 0.03 -0.11 0.04 -0.06 0.02 0.01 0.10 -0.07 14 6 0.01 -0.03 -0.11 0.05 -0.04 -0.03 0.02 0.05 -0.02 15 6 -0.08 0.07 0.17 0.09 0.08 0.07 -0.04 -0.02 0.01 16 6 -0.06 -0.08 -0.10 0.07 0.02 -0.06 -0.07 -0.02 -0.01 17 6 -0.06 -0.01 -0.08 0.05 -0.01 -0.03 -0.08 0.05 -0.04 18 1 -0.11 -0.09 -0.27 0.14 -0.07 -0.09 -0.18 0.08 -0.05 19 1 -0.05 -0.18 -0.26 0.07 -0.04 -0.13 -0.10 -0.04 -0.01 20 1 -0.10 0.14 0.36 0.07 0.14 0.13 -0.03 -0.07 0.05 21 1 0.09 -0.14 -0.26 0.00 -0.08 -0.14 0.10 0.03 -0.00 22 1 0.02 -0.08 -0.28 0.08 -0.08 -0.07 0.03 0.10 -0.09 23 8 0.18 -0.01 -0.02 -0.07 0.02 -0.08 0.18 0.05 0.06 24 1 0.02 -0.26 -0.11 -0.04 -0.15 -0.21 -0.25 0.05 0.26 25 1 -0.02 -0.04 0.01 -0.10 -0.22 -0.19 -0.36 0.35 0.35 26 8 -0.04 0.11 0.05 0.07 -0.04 0.08 0.05 -0.14 -0.10 27 1 0.12 -0.05 -0.13 -0.11 -0.14 0.14 -0.10 0.09 0.17 28 1 0.08 -0.02 -0.03 -0.20 -0.19 0.16 -0.14 -0.00 0.06 29 1 0.01 -0.13 0.07 0.21 0.19 -0.18 -0.02 0.12 -0.10 30 1 0.04 0.10 -0.05 -0.15 -0.21 0.14 -0.01 -0.15 0.04 19 20 21 A A A Frequencies -- 502.2332 548.0745 633.3661 Red. masses -- 4.1327 3.3888 6.4162 Frc consts -- 0.6142 0.5998 1.5165 IR Inten -- 9.8198 30.7619 0.6591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.00 -0.05 0.02 0.05 0.28 -0.13 0.17 2 6 -0.07 -0.03 0.03 -0.02 0.10 -0.01 0.06 0.04 0.13 3 6 0.00 0.08 -0.02 -0.05 -0.05 -0.03 -0.06 0.24 0.24 4 6 -0.01 0.04 0.07 -0.02 -0.02 -0.09 -0.26 0.12 -0.15 5 6 -0.04 -0.09 0.11 0.09 0.01 -0.08 -0.06 -0.04 -0.12 6 6 0.06 0.01 0.07 -0.01 0.03 -0.00 0.06 -0.22 -0.22 7 1 0.17 0.09 0.00 -0.15 0.01 0.02 -0.07 -0.13 -0.27 8 6 0.02 -0.01 -0.12 0.04 -0.13 0.05 0.02 -0.01 0.00 9 6 -0.01 0.21 -0.10 0.12 -0.09 0.19 0.00 -0.01 -0.01 10 6 0.04 0.01 -0.14 0.12 -0.02 -0.03 0.00 -0.00 -0.00 11 6 -0.03 0.02 -0.03 -0.01 -0.01 -0.10 0.00 -0.00 -0.00 12 6 -0.02 0.05 0.19 -0.02 0.03 0.10 0.00 -0.01 0.01 13 6 -0.00 -0.06 0.03 -0.01 -0.03 0.03 0.03 -0.01 0.01 14 6 -0.01 -0.06 -0.05 -0.01 -0.03 -0.02 0.02 0.03 -0.01 15 6 0.01 0.07 0.09 -0.00 0.03 0.05 -0.00 0.01 -0.01 16 6 0.06 -0.04 -0.07 0.03 -0.02 -0.04 -0.03 0.01 -0.01 17 6 0.05 -0.03 0.03 0.02 -0.00 0.04 -0.02 -0.03 0.01 18 1 0.11 -0.11 -0.08 0.06 -0.06 -0.04 0.00 -0.03 0.02 19 1 0.10 -0.11 -0.24 0.05 -0.08 -0.16 -0.02 0.02 -0.02 20 1 -0.01 0.15 0.14 -0.01 0.06 0.05 0.01 -0.03 0.01 21 1 -0.03 -0.15 -0.23 -0.02 -0.09 -0.14 0.00 0.03 -0.02 22 1 -0.00 -0.17 -0.11 -0.00 -0.10 -0.07 0.02 -0.03 0.01 23 8 -0.15 -0.05 0.03 -0.06 0.05 -0.01 -0.00 0.00 0.00 24 1 -0.05 0.12 0.00 0.17 0.37 0.15 -0.01 0.02 0.03 25 1 -0.16 0.48 0.14 0.10 0.26 0.57 -0.01 0.01 0.01 26 8 0.04 -0.12 -0.06 -0.11 0.08 -0.09 -0.02 0.01 -0.01 27 1 0.04 0.16 0.05 -0.08 -0.05 -0.02 -0.19 -0.00 -0.25 28 1 0.06 0.19 -0.10 -0.05 -0.17 0.06 0.09 0.15 0.29 29 1 -0.12 -0.07 0.01 0.01 0.12 0.01 -0.13 -0.05 -0.23 30 1 0.16 0.05 -0.10 -0.11 -0.09 0.09 0.22 0.00 0.26 22 23 24 A A A Frequencies -- 633.7098 667.1658 700.4999 Red. masses -- 6.4104 5.4483 1.9630 Frc consts -- 1.5168 1.4288 0.5675 IR Inten -- 0.8363 0.2462 25.4129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.04 0.06 -0.00 -0.09 -0.10 0.06 2 6 0.01 0.00 0.01 -0.10 -0.02 0.06 0.06 0.04 -0.04 3 6 -0.01 0.03 0.03 0.03 0.02 -0.08 -0.08 -0.09 0.08 4 6 -0.02 0.02 -0.01 -0.07 -0.09 -0.01 0.05 0.06 -0.03 5 6 -0.01 0.00 -0.01 0.01 -0.07 0.00 -0.07 -0.06 0.06 6 6 0.01 -0.02 -0.03 -0.04 -0.05 0.06 0.05 0.06 -0.05 7 1 -0.01 -0.02 -0.02 0.02 0.11 -0.05 0.29 0.31 -0.24 8 6 -0.02 -0.01 0.00 0.23 0.16 -0.10 -0.01 -0.01 -0.00 9 6 -0.01 0.00 -0.00 0.04 -0.03 0.02 0.01 0.00 -0.01 10 6 -0.01 0.02 -0.00 0.04 -0.13 0.12 0.01 -0.01 0.01 11 6 -0.00 -0.00 0.00 -0.12 -0.08 -0.00 -0.01 -0.00 0.01 12 6 -0.02 0.12 -0.07 -0.19 -0.04 -0.00 -0.03 0.01 0.02 13 6 -0.28 0.12 -0.11 -0.01 -0.11 0.05 0.00 -0.03 -0.01 14 6 -0.19 -0.26 0.12 0.02 -0.12 0.08 -0.00 -0.00 0.04 15 6 0.03 -0.12 0.08 0.19 0.04 0.00 0.03 -0.00 -0.02 16 6 0.30 -0.14 0.12 -0.05 0.11 -0.07 -0.01 0.03 0.02 17 6 0.18 0.23 -0.11 -0.07 0.13 -0.09 -0.01 0.01 -0.03 18 1 -0.01 0.27 -0.14 0.07 0.10 -0.07 0.02 -0.04 -0.10 19 1 0.18 -0.23 0.17 -0.21 -0.04 -0.02 -0.03 -0.02 -0.02 20 1 -0.07 0.23 -0.12 0.19 0.04 -0.01 0.04 -0.06 -0.11 21 1 -0.02 -0.29 0.17 -0.16 -0.09 0.03 -0.03 -0.02 -0.01 22 1 -0.17 0.23 -0.14 0.13 0.03 -0.00 0.03 -0.05 -0.08 23 8 0.01 0.01 -0.01 0.09 0.12 -0.07 0.01 0.00 -0.00 24 1 0.01 0.00 -0.03 0.08 0.02 0.16 0.01 0.01 0.02 25 1 0.02 -0.02 -0.01 -0.32 0.08 -0.01 -0.00 0.03 0.01 26 8 0.00 -0.00 -0.01 -0.08 -0.00 0.06 0.00 -0.01 -0.00 27 1 -0.02 -0.00 -0.02 0.02 0.06 -0.08 0.30 0.33 -0.25 28 1 -0.01 0.01 0.05 0.27 0.18 -0.21 0.07 0.10 -0.06 29 1 -0.01 -0.01 -0.03 -0.02 0.06 0.02 0.35 0.37 -0.29 30 1 0.01 -0.01 0.04 0.24 0.22 -0.17 0.06 0.09 -0.06 25 26 27 A A A Frequencies -- 700.9765 713.3745 720.4235 Red. masses -- 2.0545 2.7489 3.2374 Frc consts -- 0.5948 0.8242 0.9900 IR Inten -- 23.6113 15.0825 53.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.06 -0.01 0.09 -0.04 -0.00 -0.06 2 6 0.02 0.00 -0.01 -0.08 0.09 0.01 0.09 -0.03 -0.05 3 6 -0.01 -0.02 0.02 -0.04 -0.06 -0.09 0.02 0.05 0.08 4 6 0.01 0.01 -0.00 -0.01 -0.04 -0.09 0.05 0.08 0.06 5 6 -0.02 -0.01 0.01 0.07 -0.09 -0.01 -0.05 0.05 0.02 6 6 0.00 0.01 -0.02 0.08 0.01 0.08 -0.01 0.03 -0.06 7 1 0.07 0.07 -0.06 0.02 0.08 0.03 -0.08 -0.17 0.08 8 6 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.12 -0.10 -0.00 9 6 0.01 -0.02 -0.02 -0.05 0.12 0.08 0.06 0.08 0.01 10 6 -0.01 0.01 0.02 0.01 -0.03 -0.05 0.10 0.00 -0.02 11 6 0.01 -0.03 -0.03 -0.03 0.13 0.14 -0.00 0.03 0.09 12 6 0.01 -0.06 -0.09 0.00 0.00 0.01 -0.11 -0.02 0.01 13 6 -0.01 0.05 0.09 0.01 -0.03 -0.04 -0.01 -0.11 0.03 14 6 0.02 -0.08 -0.13 -0.00 -0.00 -0.00 -0.01 -0.10 0.06 15 6 -0.01 0.04 0.08 0.00 -0.03 -0.06 0.12 0.01 -0.03 16 6 0.01 -0.08 -0.14 0.00 -0.00 0.00 -0.07 0.08 -0.06 17 6 -0.01 0.05 0.08 0.01 -0.04 -0.05 -0.06 0.06 -0.08 18 1 -0.06 0.25 0.45 -0.00 0.11 0.22 0.03 0.12 0.07 19 1 -0.02 0.05 0.08 -0.04 0.21 0.36 -0.21 0.09 0.18 20 1 -0.07 0.28 0.51 -0.04 0.14 0.24 0.10 0.11 0.14 21 1 -0.01 0.04 0.07 -0.05 0.19 0.33 -0.19 0.03 0.20 22 1 -0.05 0.25 0.41 -0.03 0.10 0.18 0.05 0.03 0.12 23 8 0.00 0.01 0.01 0.00 -0.04 -0.04 0.05 -0.02 0.00 24 1 -0.02 0.02 0.03 0.10 -0.36 -0.32 0.11 -0.04 -0.05 25 1 -0.00 -0.02 -0.02 0.05 -0.04 -0.05 0.17 0.10 0.09 26 8 0.00 0.00 0.01 -0.04 0.02 -0.03 0.03 -0.03 -0.08 27 1 0.07 0.07 -0.06 -0.03 0.06 -0.05 -0.09 -0.14 0.16 28 1 0.02 0.04 -0.02 0.09 -0.12 -0.05 -0.31 -0.13 0.23 29 1 0.09 0.08 -0.06 -0.05 0.12 -0.01 -0.12 -0.26 0.11 30 1 0.01 0.04 -0.02 0.13 -0.12 -0.00 -0.28 -0.17 0.17 28 29 30 A A A Frequencies -- 745.5322 774.1670 793.1569 Red. masses -- 2.5744 2.0365 2.7273 Frc consts -- 0.8431 0.7191 1.0109 IR Inten -- 31.8817 34.4954 13.0881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.00 0.01 2 6 0.03 -0.10 0.01 -0.02 -0.06 0.02 -0.07 -0.06 0.06 3 6 0.02 0.05 0.08 -0.00 0.03 0.04 -0.01 -0.02 -0.01 4 6 -0.02 0.01 0.10 -0.01 -0.00 0.06 -0.04 -0.06 0.02 5 6 -0.01 0.09 -0.02 0.04 0.06 -0.04 0.11 0.12 -0.09 6 6 -0.08 -0.03 -0.04 -0.03 -0.02 0.02 -0.03 -0.04 0.04 7 1 0.05 0.01 -0.07 0.03 0.01 -0.01 -0.02 -0.02 0.02 8 6 0.06 0.02 -0.06 -0.04 -0.04 -0.07 -0.09 -0.07 0.09 9 6 0.02 -0.08 0.07 -0.01 0.08 0.16 0.00 -0.01 -0.07 10 6 0.04 -0.09 -0.01 0.04 0.01 0.06 -0.04 0.11 -0.11 11 6 -0.05 0.09 0.05 -0.01 0.03 0.01 0.08 -0.04 -0.00 12 6 0.03 0.04 0.06 0.01 -0.05 -0.08 -0.02 0.02 0.04 13 6 0.02 0.00 -0.07 -0.01 0.02 0.04 -0.01 -0.05 0.01 14 6 -0.00 0.05 -0.02 0.00 -0.00 -0.00 -0.01 -0.05 0.03 15 6 -0.04 -0.05 -0.07 -0.01 0.03 0.05 0.05 -0.00 -0.02 16 6 0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.04 0.04 -0.03 17 6 0.05 -0.08 -0.03 -0.01 0.02 0.05 -0.03 0.03 -0.05 18 1 -0.01 0.03 0.16 0.03 -0.04 -0.06 -0.03 0.05 -0.01 19 1 0.06 0.22 0.37 0.03 -0.16 -0.27 -0.12 0.05 0.10 20 1 -0.09 0.14 0.24 0.02 -0.12 -0.20 0.04 0.06 0.09 21 1 0.01 0.22 0.32 0.04 -0.13 -0.23 -0.09 0.01 0.09 22 1 -0.04 0.05 0.08 0.00 -0.01 -0.01 0.01 -0.03 0.00 23 8 -0.03 0.02 -0.06 0.00 0.00 -0.02 0.02 -0.06 0.08 24 1 0.04 0.14 0.12 0.26 -0.40 -0.36 -0.14 0.20 0.03 25 1 -0.14 0.14 0.24 0.18 -0.26 -0.14 0.22 0.05 0.09 26 8 -0.01 -0.04 -0.03 -0.02 -0.04 -0.09 0.03 0.04 0.02 27 1 0.09 0.05 -0.01 0.04 0.05 0.01 0.02 0.03 -0.04 28 1 0.09 0.30 -0.10 0.11 0.23 -0.11 0.32 0.31 -0.26 29 1 0.17 0.06 -0.11 0.13 0.12 -0.14 0.25 0.30 -0.21 30 1 0.05 0.27 -0.13 0.13 0.17 -0.13 0.27 0.27 -0.21 31 32 33 A A A Frequencies -- 837.8914 857.6285 859.9048 Red. masses -- 2.7250 1.2580 1.2494 Frc consts -- 1.1272 0.5452 0.5443 IR Inten -- 4.4782 0.4101 0.2762 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 -0.05 -0.05 0.04 2 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 3 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.05 -0.03 4 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.05 -0.04 5 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.03 7 1 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.26 0.29 -0.21 8 6 -0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.01 -0.04 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.03 -0.10 -0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.04 0.19 0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.02 -0.09 -0.16 -0.00 0.01 0.01 0.00 -0.00 -0.00 13 6 -0.00 -0.01 0.01 0.01 -0.03 -0.06 -0.00 0.00 0.00 14 6 -0.01 -0.02 0.00 0.01 -0.04 -0.07 -0.00 0.00 0.00 15 6 -0.00 0.05 0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 16 6 0.00 0.02 0.02 -0.01 0.03 0.06 0.00 -0.00 -0.00 17 6 -0.00 0.02 0.04 -0.01 0.04 0.07 0.00 -0.00 -0.00 18 1 -0.01 0.00 0.01 0.06 -0.26 -0.46 -0.00 0.02 0.03 19 1 0.06 -0.21 -0.37 0.05 -0.20 -0.36 -0.00 0.01 0.02 20 1 0.05 -0.17 -0.35 -0.02 0.06 0.11 0.00 -0.01 -0.01 21 1 -0.00 -0.11 -0.17 -0.07 0.28 0.48 0.00 -0.02 -0.03 22 1 -0.03 0.11 0.20 -0.05 0.22 0.36 0.00 -0.01 -0.02 23 8 0.01 -0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.17 0.23 0.26 0.02 -0.00 -0.01 -0.01 0.01 0.01 25 1 -0.18 0.37 0.31 0.01 -0.02 -0.02 -0.00 0.01 0.01 26 8 0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.01 -0.02 -0.02 0.02 -0.29 -0.32 0.25 28 1 0.05 0.02 -0.03 -0.02 -0.02 0.01 -0.28 -0.31 0.23 29 1 0.03 0.04 -0.01 0.00 0.00 -0.00 0.04 0.04 -0.03 30 1 0.01 0.02 -0.01 0.02 0.02 -0.02 0.32 0.36 -0.27 34 35 36 A A A Frequencies -- 913.4681 949.6253 955.1951 Red. masses -- 3.8460 1.4707 1.6322 Frc consts -- 1.8908 0.7814 0.8774 IR Inten -- 50.0788 1.1740 7.7846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 0.00 0.01 -0.01 0.00 -0.03 0.03 2 6 0.06 0.03 -0.03 -0.02 -0.02 0.01 0.05 0.07 -0.05 3 6 0.02 0.05 0.03 -0.00 -0.00 0.01 0.01 0.01 -0.03 4 6 -0.03 -0.02 0.04 0.02 0.02 -0.02 -0.06 -0.08 0.05 5 6 -0.00 -0.06 0.03 -0.01 -0.01 0.01 0.03 0.07 -0.04 6 6 -0.05 -0.03 -0.01 0.01 0.01 -0.01 -0.04 -0.05 0.05 7 1 0.16 0.22 -0.20 -0.08 -0.09 0.06 0.25 0.27 -0.19 8 6 0.23 0.06 -0.07 0.01 -0.00 -0.00 -0.09 -0.02 0.02 9 6 -0.06 -0.09 0.15 0.01 0.01 -0.00 0.02 0.02 -0.03 10 6 -0.14 0.15 -0.22 -0.00 0.02 0.01 0.04 -0.02 0.05 11 6 0.10 0.03 0.05 -0.01 -0.05 -0.03 -0.02 -0.02 -0.02 12 6 0.04 0.00 -0.01 -0.02 0.03 0.06 -0.02 0.01 0.02 13 6 -0.01 -0.03 -0.00 0.01 -0.03 -0.06 0.00 -0.01 -0.02 14 6 -0.02 -0.05 0.02 0.01 -0.01 -0.03 0.01 0.00 -0.01 15 6 0.02 0.01 0.02 -0.02 0.04 0.08 -0.01 0.01 0.02 16 6 -0.05 0.04 -0.01 -0.00 0.02 0.04 0.01 -0.00 0.01 17 6 -0.02 0.02 -0.03 0.02 -0.06 -0.10 0.01 -0.02 -0.03 18 1 -0.04 0.08 0.07 -0.04 0.28 0.53 -0.01 0.08 0.16 19 1 -0.08 -0.06 -0.09 0.04 -0.11 -0.20 0.03 -0.03 -0.05 20 1 0.04 -0.07 -0.11 0.06 -0.26 -0.43 0.01 -0.07 -0.13 21 1 -0.06 -0.03 0.02 -0.00 0.09 0.15 0.01 0.04 0.04 22 1 -0.02 0.04 0.11 -0.04 0.23 0.34 -0.01 0.06 0.09 23 8 0.03 -0.09 0.08 -0.00 0.01 0.00 -0.01 0.02 -0.01 24 1 0.00 0.14 -0.35 0.01 -0.03 -0.03 0.00 -0.02 0.08 25 1 0.17 -0.16 0.16 0.01 -0.01 -0.02 0.02 0.03 -0.01 26 8 -0.05 -0.01 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 27 1 0.20 0.24 -0.15 -0.10 -0.11 0.09 0.35 0.37 -0.31 28 1 -0.14 -0.06 0.12 0.03 0.03 -0.02 -0.07 -0.10 0.05 29 1 -0.22 -0.28 0.22 0.10 0.11 -0.08 -0.33 -0.35 0.25 30 1 -0.12 0.03 0.03 -0.03 -0.02 0.02 0.13 0.08 -0.08 37 38 39 A A A Frequencies -- 990.1704 990.8545 1000.6904 Red. masses -- 1.3760 1.3738 1.4317 Frc consts -- 0.7949 0.7947 0.8447 IR Inten -- 0.4226 0.1534 3.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.03 0.03 -0.02 0.03 -0.01 0.02 2 6 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.00 -0.02 -0.00 3 6 -0.02 -0.02 0.01 -0.06 -0.07 0.05 0.01 -0.00 -0.03 4 6 0.01 0.02 -0.01 0.04 0.05 -0.04 -0.01 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.04 0.02 0.00 6 6 -0.01 -0.02 0.02 -0.05 -0.05 0.05 0.01 0.02 0.03 7 1 0.09 0.09 -0.06 0.27 0.30 -0.22 -0.00 -0.01 0.05 8 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.04 0.04 -0.04 9 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 0.04 0.09 10 6 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.04 -0.08 -0.06 11 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.02 12 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.03 0.01 -0.00 13 6 0.01 -0.04 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.02 14 6 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 -0.03 -0.00 15 6 -0.01 0.03 0.05 0.00 -0.01 -0.02 0.01 0.01 0.00 16 6 0.02 -0.05 -0.09 -0.01 0.02 0.03 -0.01 0.01 -0.00 17 6 -0.01 0.03 0.06 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 18 1 0.03 -0.18 -0.31 -0.02 0.06 0.10 -0.06 0.04 0.05 19 1 -0.05 0.29 0.50 0.02 -0.09 -0.16 -0.01 -0.01 -0.04 20 1 0.05 -0.17 -0.32 -0.01 0.06 0.10 0.01 0.01 -0.04 21 1 0.03 -0.10 -0.18 -0.01 0.03 0.06 -0.05 0.02 0.08 22 1 -0.04 0.26 0.39 0.01 -0.09 -0.13 0.01 -0.06 -0.06 23 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 24 1 -0.00 0.09 0.05 -0.02 0.04 0.05 -0.16 0.52 0.46 25 1 0.04 -0.07 -0.05 0.02 -0.03 -0.03 0.20 -0.47 -0.38 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 27 1 -0.08 -0.09 0.06 -0.25 -0.28 0.22 0.03 0.02 -0.05 28 1 0.10 0.11 -0.09 0.33 0.37 -0.28 -0.06 -0.07 0.02 29 1 -0.05 -0.06 0.04 -0.17 -0.20 0.14 0.05 0.04 -0.07 30 1 -0.04 -0.06 0.04 -0.14 -0.16 0.12 0.02 -0.05 0.02 40 41 42 A A A Frequencies -- 1007.5995 1009.5515 1013.1045 Red. masses -- 1.3266 1.5019 3.5539 Frc consts -- 0.7935 0.9019 2.1491 IR Inten -- 0.7051 5.9867 25.4508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.04 0.00 -0.00 0.00 -0.02 0.01 -0.03 2 6 0.05 0.05 -0.04 0.00 -0.00 -0.00 -0.02 0.02 0.01 3 6 -0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.02 0.02 4 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.03 5 6 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.03 -0.02 -0.00 6 6 0.05 0.05 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.04 7 1 -0.29 -0.32 0.24 0.00 -0.00 0.01 0.00 0.00 -0.07 8 6 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.02 9 6 -0.01 0.01 0.01 -0.01 -0.03 -0.01 0.03 0.08 -0.01 10 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 0.03 -0.09 11 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.14 -0.12 0.11 12 6 0.00 -0.00 -0.00 0.05 0.02 -0.01 -0.13 -0.08 -0.01 13 6 -0.00 0.00 -0.00 0.02 0.00 0.09 -0.14 0.16 -0.03 14 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.07 0.05 0.09 -0.13 15 6 0.01 0.00 -0.00 -0.04 0.04 0.07 0.16 0.04 0.05 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.06 0.07 -0.07 0.02 17 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.04 -0.11 0.07 18 1 -0.01 -0.00 0.00 -0.01 -0.02 -0.12 0.03 -0.18 0.01 19 1 0.00 -0.00 -0.00 -0.06 0.17 0.25 0.01 -0.02 0.20 20 1 0.00 0.00 -0.00 0.02 -0.22 -0.43 0.23 -0.19 -0.18 21 1 -0.00 0.00 0.00 -0.12 0.26 0.53 0.07 0.33 0.30 22 1 -0.00 0.00 -0.01 0.06 -0.29 -0.35 -0.10 -0.09 -0.45 23 8 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.06 -0.00 0.01 24 1 -0.03 0.05 0.04 -0.01 -0.15 -0.04 0.04 0.26 -0.01 25 1 0.01 -0.05 -0.06 -0.12 0.08 0.06 0.25 -0.06 -0.07 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 27 1 -0.08 -0.09 0.07 -0.01 -0.01 -0.00 0.03 0.04 0.03 28 1 0.19 0.21 -0.15 0.01 0.01 -0.01 -0.01 -0.01 0.04 29 1 -0.28 -0.31 0.24 -0.01 -0.01 0.00 0.00 0.05 0.02 30 1 0.34 0.40 -0.30 0.01 0.00 -0.00 -0.06 0.00 0.00 43 44 45 A A A Frequencies -- 1019.5005 1023.1161 1033.0533 Red. masses -- 5.5417 5.3886 4.2287 Frc consts -- 3.3937 3.3234 2.6589 IR Inten -- 3.3064 49.7470 58.7905 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.01 -0.00 0.01 0.18 -0.03 0.18 2 6 0.24 -0.26 -0.07 0.00 -0.00 -0.00 -0.05 0.03 -0.02 3 6 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.04 -0.10 -0.17 4 6 -0.25 0.06 -0.22 0.00 0.00 0.00 0.10 0.01 0.10 5 6 -0.05 0.04 0.00 -0.01 0.00 0.00 -0.16 0.11 0.02 6 6 0.03 0.21 0.29 -0.00 0.01 -0.00 -0.01 -0.02 -0.08 7 1 -0.02 0.18 0.33 -0.03 -0.00 0.01 -0.20 -0.02 -0.05 8 6 -0.03 0.04 -0.05 -0.00 0.01 -0.02 -0.14 0.17 -0.14 9 6 0.03 -0.06 0.00 0.03 0.03 0.01 0.05 -0.16 0.06 10 6 -0.00 0.05 -0.01 0.00 0.04 -0.09 0.02 0.08 -0.02 11 6 -0.03 -0.04 0.03 -0.16 -0.12 0.10 -0.01 -0.02 0.03 12 6 -0.03 -0.02 0.00 -0.11 -0.07 -0.01 -0.00 -0.01 0.00 13 6 -0.04 0.04 -0.02 0.17 -0.14 0.14 -0.04 0.04 -0.02 14 6 0.01 0.03 -0.02 0.06 0.15 -0.10 0.01 -0.00 0.00 15 6 0.04 0.00 0.01 -0.27 -0.09 0.02 0.03 -0.00 0.01 16 6 0.01 -0.01 0.01 0.09 -0.09 0.06 -0.02 0.01 -0.01 17 6 -0.01 -0.03 0.02 0.08 0.29 -0.14 0.00 -0.03 0.01 18 1 0.04 -0.05 0.02 0.05 0.26 -0.22 0.10 -0.03 0.06 19 1 -0.01 -0.02 0.02 0.03 -0.10 0.11 -0.02 0.00 -0.02 20 1 0.06 -0.04 0.01 -0.25 -0.20 0.01 0.04 -0.04 0.04 21 1 0.04 0.04 0.02 0.09 0.20 0.03 0.07 -0.01 0.02 22 1 -0.04 0.01 -0.07 0.15 -0.27 0.02 -0.04 0.03 -0.04 23 8 0.02 -0.01 0.01 0.06 -0.01 0.02 0.02 -0.02 0.02 24 1 0.17 0.01 -0.19 0.15 0.36 -0.05 0.36 0.17 -0.27 25 1 0.01 0.14 0.22 0.23 -0.05 0.00 0.01 0.15 0.40 26 8 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 -0.05 -0.00 27 1 -0.25 0.02 -0.25 -0.01 0.02 0.02 0.02 -0.04 0.19 28 1 -0.06 0.01 -0.06 -0.01 0.00 -0.01 -0.15 0.02 -0.25 29 1 0.22 -0.30 -0.10 -0.00 -0.01 -0.00 -0.11 -0.02 -0.10 30 1 0.06 0.03 0.04 0.02 0.02 0.01 0.21 0.04 0.18 46 47 48 A A A Frequencies -- 1050.1607 1051.8618 1103.1908 Red. masses -- 1.9606 2.0266 1.5764 Frc consts -- 1.2739 1.3211 1.1304 IR Inten -- 4.1896 1.9717 3.7083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.09 -0.01 -0.02 -0.04 -0.05 0.03 -0.02 2 6 -0.08 0.08 0.01 -0.04 0.04 0.00 0.03 0.02 0.07 3 6 0.05 0.03 0.10 0.03 0.01 0.04 0.02 -0.07 -0.08 4 6 0.00 -0.04 -0.06 0.01 -0.02 -0.03 -0.09 0.07 -0.02 5 6 -0.05 0.03 0.00 -0.04 0.03 0.00 -0.01 0.05 0.05 6 6 0.06 -0.00 0.06 0.03 0.00 0.03 0.05 -0.08 -0.05 7 1 0.32 -0.18 0.17 0.16 -0.10 0.09 0.45 -0.33 0.10 8 6 -0.06 0.06 -0.05 -0.04 0.04 -0.03 -0.01 0.01 -0.01 9 6 0.02 -0.04 0.02 0.00 -0.05 0.02 -0.00 -0.01 0.01 10 6 0.01 0.03 -0.01 0.01 0.01 0.02 0.01 -0.00 0.00 11 6 -0.03 -0.03 0.02 0.05 0.04 -0.03 0.00 0.00 -0.00 12 6 -0.01 -0.01 0.00 0.03 0.02 0.00 0.01 -0.00 0.00 13 6 0.00 0.04 -0.02 -0.02 -0.07 0.03 -0.01 -0.00 -0.00 14 6 0.02 -0.05 0.03 -0.03 0.11 -0.06 0.00 0.00 -0.00 15 6 -0.05 -0.02 0.00 0.12 0.03 -0.00 0.00 -0.01 0.01 16 6 -0.02 0.06 -0.04 0.04 -0.11 0.07 -0.01 0.00 -0.00 17 6 0.03 -0.02 0.02 -0.06 0.03 -0.03 0.01 0.01 -0.00 18 1 0.21 -0.05 0.05 -0.35 0.10 -0.07 0.05 0.00 0.01 19 1 0.08 0.15 -0.08 -0.20 -0.34 0.16 -0.04 -0.02 0.00 20 1 -0.05 -0.05 0.02 0.13 0.04 -0.01 0.02 -0.05 0.03 21 1 0.20 -0.08 0.09 -0.37 0.17 -0.18 0.02 -0.00 0.00 22 1 0.11 0.12 -0.09 -0.28 -0.26 0.19 -0.06 -0.04 0.02 23 8 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.15 0.14 -0.07 0.02 -0.06 -0.03 0.03 0.02 -0.01 25 1 0.03 0.03 0.11 -0.04 0.03 0.09 -0.00 -0.01 -0.00 26 8 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 27 1 0.11 -0.31 -0.23 0.06 -0.17 -0.12 -0.21 0.33 0.17 28 1 0.31 -0.12 0.19 0.15 -0.06 0.09 0.21 -0.20 -0.01 29 1 -0.10 0.08 -0.02 -0.06 0.04 -0.02 0.24 0.12 0.45 30 1 0.08 -0.29 -0.30 0.06 -0.15 -0.15 -0.13 0.20 0.11 49 50 51 A A A Frequencies -- 1107.3723 1184.3659 1185.5701 Red. masses -- 1.6036 1.1404 1.1373 Frc consts -- 1.1586 0.9425 0.9418 IR Inten -- 3.9691 2.7459 5.6294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.04 -0.04 -0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.04 0.02 0.06 -0.00 -0.00 -0.01 3 6 0.00 -0.01 -0.01 -0.04 0.02 -0.02 0.01 -0.00 0.00 4 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 1 0.07 -0.05 0.02 -0.19 0.12 -0.07 -0.01 0.00 -0.00 8 6 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 9 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 12 6 -0.06 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.00 13 6 0.10 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 14 6 -0.03 -0.04 0.01 0.00 -0.00 0.00 0.05 -0.01 0.02 15 6 -0.02 0.07 -0.04 -0.00 0.01 -0.00 -0.01 0.06 -0.04 16 6 0.09 -0.04 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.01 17 6 -0.09 -0.06 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 -0.01 -0.03 0.01 -0.00 0.00 0.08 -0.02 0.03 19 1 0.26 0.10 -0.03 -0.03 -0.03 0.01 -0.30 -0.26 0.11 20 1 -0.13 0.45 -0.27 -0.02 0.06 -0.04 -0.15 0.56 -0.35 21 1 -0.25 0.01 -0.02 0.05 -0.01 0.01 0.50 -0.10 0.13 22 1 0.47 0.30 -0.15 -0.02 -0.01 0.01 -0.17 -0.15 0.08 23 8 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.02 -0.04 -0.03 0.02 0.02 -0.01 0.04 0.04 -0.02 25 1 0.09 0.01 0.06 -0.01 0.00 -0.00 -0.03 -0.00 -0.02 26 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.02 0.02 0.01 0.02 -0.07 -0.05 -0.02 0.04 0.03 28 1 0.03 -0.03 -0.00 -0.33 0.21 -0.12 0.06 -0.03 0.02 29 1 0.02 0.02 0.05 0.31 0.16 0.59 -0.03 -0.02 -0.07 30 1 -0.01 0.01 0.01 0.18 -0.39 -0.30 -0.02 0.03 0.02 52 53 54 A A A Frequencies -- 1195.8449 1201.8384 1217.9885 Red. masses -- 1.1818 1.1440 1.2738 Frc consts -- 0.9958 0.9736 1.1134 IR Inten -- 63.1890 19.6549 105.3158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.04 -0.01 0.01 0.00 0.02 -0.02 0.00 2 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.05 -0.02 0.03 -0.01 0.01 0.00 0.02 -0.02 -0.01 4 6 -0.03 0.04 0.03 0.00 -0.01 -0.00 -0.01 0.02 0.01 5 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.05 0.05 0.02 6 6 -0.03 0.02 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 7 1 -0.38 0.24 -0.14 0.04 -0.02 0.01 -0.07 0.04 -0.02 8 6 -0.04 0.02 -0.01 -0.01 -0.01 0.01 0.05 0.00 -0.01 9 6 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 10 6 0.01 0.01 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.01 11 6 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.04 0.03 -0.02 12 6 0.02 0.01 -0.00 -0.02 -0.00 0.00 -0.06 -0.02 0.01 13 6 0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 0.00 -0.00 14 6 -0.01 -0.00 0.00 -0.04 0.01 -0.01 0.00 0.02 -0.01 15 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.04 -0.04 0.02 -0.01 -0.01 0.01 17 6 -0.00 -0.00 0.00 0.06 -0.01 0.01 0.04 0.00 0.00 18 1 -0.02 0.00 0.00 0.46 -0.08 0.11 0.27 -0.05 0.04 19 1 -0.00 0.00 -0.00 -0.36 -0.32 0.14 -0.15 -0.14 0.06 20 1 0.01 -0.02 0.02 -0.02 0.04 -0.03 -0.01 -0.00 -0.00 21 1 -0.09 0.01 -0.02 -0.36 0.08 -0.09 -0.00 0.02 -0.01 22 1 0.03 0.02 -0.01 0.32 0.28 -0.14 0.12 0.11 -0.06 23 8 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 24 1 0.13 0.10 -0.04 0.17 0.15 -0.06 -0.46 -0.36 0.20 25 1 -0.10 -0.00 -0.03 -0.25 -0.02 -0.12 0.54 0.01 0.24 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 -0.20 0.42 0.31 0.02 -0.03 -0.02 -0.02 0.02 0.02 28 1 0.42 -0.26 0.16 -0.06 0.04 -0.02 0.15 -0.11 0.03 29 1 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.01 -0.00 -0.01 30 1 0.11 -0.26 -0.21 -0.03 0.05 0.04 0.09 -0.14 -0.09 55 56 57 A A A Frequencies -- 1247.3878 1258.5963 1331.0380 Red. masses -- 2.6679 3.9945 3.9775 Frc consts -- 2.4459 3.7281 4.1519 IR Inten -- 258.0875 85.1469 6.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.08 -0.04 0.03 0.01 -0.04 -0.03 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 0.03 3 6 -0.01 0.03 0.02 0.02 -0.07 -0.06 -0.04 0.02 -0.02 4 6 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.02 -0.03 5 6 0.06 -0.07 -0.02 -0.17 0.23 0.08 0.03 0.02 0.07 6 6 0.02 -0.01 0.01 -0.07 0.04 -0.02 -0.03 0.02 -0.02 7 1 0.02 -0.02 0.01 -0.00 0.01 -0.00 -0.06 0.04 -0.03 8 6 -0.05 0.07 -0.04 0.20 -0.19 0.10 0.01 0.00 -0.00 9 6 0.03 0.02 -0.03 0.01 0.08 -0.02 -0.02 0.01 -0.02 10 6 -0.03 -0.03 0.01 -0.03 0.00 -0.02 -0.02 -0.01 0.01 11 6 -0.17 -0.11 0.06 -0.13 -0.08 0.05 -0.04 -0.03 0.01 12 6 0.24 0.04 0.01 0.16 0.02 0.01 -0.07 0.27 -0.17 13 6 0.05 0.04 -0.02 0.03 0.03 -0.01 -0.09 -0.11 0.05 14 6 -0.05 -0.05 0.02 -0.03 -0.04 0.02 0.18 -0.05 0.06 15 6 0.01 0.01 -0.00 0.01 0.00 0.00 -0.03 0.12 -0.08 16 6 -0.08 0.02 -0.02 -0.04 0.02 -0.02 -0.12 -0.14 0.06 17 6 0.04 -0.00 0.01 0.01 0.00 0.00 0.13 -0.05 0.05 18 1 -0.20 0.04 -0.06 -0.21 0.05 -0.06 0.27 -0.08 0.09 19 1 -0.30 -0.17 0.06 -0.14 -0.07 0.02 0.35 0.28 -0.11 20 1 -0.00 0.05 -0.03 -0.01 0.05 -0.03 0.03 -0.11 0.07 21 1 -0.33 -0.01 -0.05 -0.17 -0.01 -0.02 -0.46 0.07 -0.11 22 1 0.02 0.01 0.01 -0.02 -0.03 0.02 -0.19 -0.19 0.09 23 8 -0.01 0.03 -0.03 0.01 0.01 -0.01 0.04 -0.01 0.02 24 1 -0.05 -0.02 0.03 0.14 0.09 -0.14 0.10 0.08 -0.05 25 1 0.65 0.07 0.30 -0.32 -0.00 -0.27 0.15 0.01 0.05 26 8 0.00 0.00 0.01 -0.02 -0.00 -0.04 0.00 -0.01 -0.00 27 1 -0.02 0.04 0.04 0.12 -0.26 -0.21 0.03 -0.08 -0.07 28 1 -0.12 0.09 -0.02 0.29 -0.24 0.03 0.11 -0.07 0.03 29 1 0.01 0.00 0.02 -0.04 -0.01 -0.07 -0.01 -0.01 -0.03 30 1 -0.07 0.11 0.06 0.18 -0.27 -0.13 -0.05 0.09 0.07 58 59 60 A A A Frequencies -- 1335.0037 1354.1481 1355.9395 Red. masses -- 4.3680 1.5719 1.5461 Frc consts -- 4.5866 1.6983 1.6748 IR Inten -- 6.9836 1.4846 6.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 -0.14 0.03 -0.03 -0.01 0.01 -0.01 0.00 2 6 0.08 0.04 0.14 0.05 0.02 0.08 0.02 0.01 0.04 3 6 -0.18 0.10 -0.08 -0.03 0.02 0.00 -0.01 0.01 0.00 4 6 0.04 -0.12 -0.11 0.06 -0.08 -0.04 0.02 -0.03 -0.02 5 6 0.16 0.06 0.28 -0.03 -0.01 -0.04 -0.02 -0.00 -0.02 6 6 -0.12 0.07 -0.06 -0.09 0.07 -0.01 -0.04 0.03 -0.01 7 1 -0.21 0.12 -0.08 0.42 -0.24 0.18 0.20 -0.12 0.08 8 6 -0.05 0.04 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 9 6 -0.01 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.01 -0.01 10 6 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 11 6 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.07 0.04 0.01 -0.01 0.01 -0.01 0.04 -0.03 13 6 0.03 0.03 -0.01 -0.05 -0.03 0.01 0.10 0.06 -0.02 14 6 -0.05 0.02 -0.02 0.02 0.00 0.00 -0.04 -0.01 0.00 15 6 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.02 -0.08 0.05 16 6 0.04 0.04 -0.02 -0.02 -0.01 0.00 0.04 0.02 -0.00 17 6 -0.05 0.01 -0.01 0.05 -0.00 0.01 -0.10 -0.00 -0.01 18 1 -0.03 0.01 -0.01 -0.24 0.06 -0.06 0.53 -0.13 0.13 19 1 -0.07 -0.06 0.02 -0.07 -0.05 0.02 0.15 0.12 -0.05 20 1 -0.01 0.04 -0.02 0.03 -0.11 0.07 -0.07 0.24 -0.15 21 1 0.12 -0.02 0.03 0.10 -0.01 0.02 -0.26 0.03 -0.06 22 1 0.03 0.03 -0.02 0.15 0.15 -0.07 -0.34 -0.34 0.16 23 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 24 1 0.03 0.02 0.00 -0.06 -0.05 0.02 0.05 0.04 -0.01 25 1 0.04 -0.00 0.04 -0.09 -0.00 -0.04 0.10 0.01 0.04 26 8 0.01 -0.03 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 27 1 0.07 -0.19 -0.16 -0.17 0.40 0.32 -0.08 0.18 0.15 28 1 0.39 -0.26 0.12 -0.17 0.12 -0.05 -0.09 0.06 -0.03 29 1 -0.06 -0.04 -0.12 -0.14 -0.07 -0.26 -0.06 -0.04 -0.12 30 1 -0.21 0.40 0.28 0.11 -0.21 -0.14 0.06 -0.11 -0.08 61 62 63 A A A Frequencies -- 1428.4519 1482.6703 1484.4841 Red. masses -- 1.5879 2.1812 2.1952 Frc consts -- 1.9090 2.8252 2.8502 IR Inten -- 91.0361 15.4438 24.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.03 0.03 0.01 0.09 -0.09 -0.02 2 6 0.01 -0.00 0.01 0.02 0.01 0.03 -0.05 -0.03 -0.11 3 6 0.01 -0.01 -0.00 0.03 -0.03 -0.01 -0.10 0.10 0.02 4 6 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.08 -0.04 0.04 5 6 -0.01 0.01 0.00 0.02 0.01 0.04 -0.08 -0.03 -0.13 6 6 -0.01 0.00 -0.01 0.01 -0.02 -0.02 -0.03 0.07 0.06 7 1 0.03 -0.03 0.01 -0.03 0.00 -0.04 0.13 -0.02 0.13 8 6 0.05 -0.02 0.01 -0.00 0.01 0.00 0.03 -0.03 0.00 9 6 -0.11 0.03 -0.09 -0.02 0.00 -0.01 -0.01 0.01 -0.01 10 6 -0.05 -0.10 0.08 0.00 -0.01 0.01 -0.01 -0.01 0.01 11 6 0.06 0.05 -0.03 0.04 0.02 0.00 0.01 0.01 -0.00 12 6 -0.01 -0.01 0.00 0.02 -0.13 0.08 0.01 -0.04 0.03 13 6 -0.02 -0.03 0.01 -0.09 0.03 -0.03 -0.03 0.01 -0.01 14 6 -0.03 0.01 -0.01 0.13 0.04 -0.00 0.04 0.01 -0.00 15 6 0.01 0.02 -0.01 0.03 -0.09 0.06 0.01 -0.03 0.02 16 6 0.02 0.00 0.00 -0.14 -0.04 0.01 -0.04 -0.01 0.00 17 6 -0.02 -0.00 -0.00 0.06 0.07 -0.03 0.02 0.02 -0.01 18 1 -0.06 0.02 0.01 -0.11 0.12 -0.08 -0.03 0.04 -0.02 19 1 -0.01 -0.03 0.02 0.27 0.33 -0.15 0.09 0.11 -0.05 20 1 0.04 -0.10 0.06 -0.13 0.50 -0.31 -0.04 0.15 -0.09 21 1 0.18 -0.03 0.04 -0.35 0.14 -0.13 -0.09 0.04 -0.04 22 1 0.10 0.08 -0.03 0.03 0.15 -0.09 0.02 0.05 -0.03 23 8 -0.00 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.00 24 1 0.61 0.39 -0.22 0.08 0.04 -0.02 0.07 0.05 -0.03 25 1 0.50 0.04 0.20 0.05 0.00 0.03 0.05 0.01 0.02 26 8 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.02 27 1 -0.00 -0.00 -0.01 -0.01 -0.03 -0.05 0.03 0.09 0.15 28 1 -0.03 0.01 -0.02 -0.11 0.05 -0.06 0.36 -0.18 0.19 29 1 -0.02 -0.02 -0.05 -0.09 -0.04 -0.17 0.29 0.14 0.53 30 1 0.03 -0.06 -0.05 0.03 -0.09 -0.09 -0.07 0.27 0.28 64 65 66 A A A Frequencies -- 1525.6176 1527.3605 1615.0296 Red. masses -- 2.1481 2.1241 5.2010 Frc consts -- 2.9458 2.9195 7.9927 IR Inten -- 0.4710 4.0657 15.3294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.11 -0.01 0.02 0.02 0.00 0.00 0.01 2 6 0.06 -0.07 -0.03 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 3 6 -0.11 0.05 -0.07 -0.02 0.01 -0.01 0.01 0.00 0.01 4 6 -0.01 0.07 0.09 -0.00 0.01 0.02 -0.00 -0.01 -0.01 5 6 0.09 -0.10 -0.01 0.02 -0.02 -0.00 0.00 0.00 0.01 6 6 -0.09 0.03 -0.08 -0.02 0.00 -0.01 -0.01 0.00 -0.01 7 1 0.35 -0.25 0.08 0.06 -0.05 0.01 0.01 -0.01 0.00 8 6 -0.02 0.03 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 9 6 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.04 -0.01 -0.01 10 6 0.01 0.00 -0.00 0.00 0.01 -0.01 0.04 0.02 -0.00 11 6 0.01 -0.00 0.00 -0.04 -0.01 0.00 0.07 -0.04 0.06 12 6 -0.02 -0.01 0.00 0.13 0.05 -0.01 0.05 -0.21 0.13 13 6 0.01 0.02 -0.01 -0.05 -0.10 0.05 0.08 0.17 -0.09 14 6 0.02 -0.01 0.01 -0.12 0.06 -0.05 0.05 -0.14 0.09 15 6 -0.02 -0.00 -0.00 0.10 0.01 0.01 -0.06 0.30 -0.18 16 6 0.01 0.02 -0.01 -0.07 -0.10 0.05 -0.03 -0.20 0.11 17 6 0.02 -0.01 0.01 -0.09 0.05 -0.04 -0.13 0.12 -0.09 18 1 -0.09 0.01 -0.01 0.47 -0.05 0.08 0.35 0.04 0.02 19 1 -0.07 -0.05 0.02 0.35 0.27 -0.10 0.28 0.05 0.01 20 1 -0.02 -0.01 0.00 0.10 0.06 -0.02 0.15 -0.44 0.28 21 1 -0.09 0.01 -0.02 0.46 -0.04 0.09 -0.12 -0.13 0.06 22 1 -0.07 -0.05 0.02 0.35 0.24 -0.09 -0.25 -0.13 0.04 23 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.04 -0.05 24 1 -0.00 -0.00 0.01 -0.09 -0.05 0.04 -0.00 -0.01 0.02 25 1 -0.00 0.00 0.01 -0.04 -0.00 -0.02 0.01 -0.01 0.02 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.20 -0.35 -0.22 0.04 -0.07 -0.04 -0.01 0.01 0.01 28 1 0.37 -0.26 0.10 0.07 -0.05 0.02 -0.01 0.01 0.00 29 1 0.09 -0.08 -0.00 0.01 -0.02 -0.00 0.01 0.01 0.03 30 1 0.21 -0.37 -0.24 0.04 -0.07 -0.05 0.01 -0.01 0.00 67 68 69 A A A Frequencies -- 1618.6186 1634.5244 1636.9873 Red. masses -- 5.3577 5.5912 5.3326 Frc consts -- 8.2702 8.8011 8.4194 IR Inten -- 14.3619 34.8502 27.5041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.16 0.00 -0.00 0.00 0.15 -0.23 -0.12 2 6 0.18 0.06 0.30 -0.01 0.00 -0.01 -0.07 0.11 0.06 3 6 -0.16 0.02 -0.17 0.01 -0.01 0.00 0.19 -0.17 -0.01 4 6 0.03 0.10 0.17 -0.01 0.00 -0.00 -0.15 0.23 0.14 5 6 -0.14 -0.05 -0.23 0.01 -0.00 0.01 0.11 -0.15 -0.08 6 6 0.17 -0.06 0.13 -0.01 0.00 -0.00 -0.20 0.19 0.00 7 1 -0.23 0.20 -0.02 0.01 -0.01 0.00 0.30 -0.12 0.20 8 6 0.01 -0.06 -0.05 -0.02 0.01 -0.00 -0.00 0.05 0.05 9 6 0.02 0.00 0.00 0.12 0.03 0.02 -0.01 -0.00 -0.00 10 6 -0.02 -0.01 0.00 -0.10 -0.05 0.01 0.01 0.00 0.00 11 6 -0.00 0.01 -0.01 -0.07 0.07 -0.08 -0.00 -0.00 -0.00 12 6 0.01 -0.01 0.01 0.19 -0.01 0.03 -0.00 -0.00 0.00 13 6 0.00 0.01 -0.01 -0.25 -0.10 0.02 0.01 0.00 -0.00 14 6 0.01 -0.01 0.01 0.29 -0.01 0.05 -0.01 -0.00 -0.00 15 6 -0.01 0.02 -0.01 -0.14 0.00 -0.02 0.00 0.00 -0.00 16 6 0.00 -0.01 0.01 0.22 0.09 -0.02 -0.01 -0.00 0.00 17 6 -0.01 0.01 -0.01 -0.29 0.01 -0.05 0.01 0.00 0.00 18 1 0.02 0.00 0.00 0.39 -0.12 0.11 -0.01 0.00 -0.00 19 1 0.02 0.00 0.00 -0.15 -0.25 0.12 0.00 0.01 -0.00 20 1 0.01 -0.03 0.02 -0.13 -0.09 0.03 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 -0.35 0.13 -0.12 0.01 -0.00 0.00 22 1 -0.01 -0.00 0.00 0.15 0.28 -0.14 -0.01 -0.01 0.00 23 8 0.00 -0.00 0.00 0.04 -0.04 0.05 0.00 -0.00 0.00 24 1 0.00 0.01 -0.01 -0.03 0.03 -0.03 -0.00 0.00 0.01 25 1 -0.00 0.01 -0.01 -0.03 0.04 -0.06 0.00 0.01 0.01 26 8 -0.00 0.04 0.05 0.00 -0.00 -0.01 -0.00 -0.02 -0.03 27 1 0.19 -0.24 -0.08 -0.00 -0.00 -0.01 0.11 -0.32 -0.28 28 1 0.19 -0.22 -0.06 -0.01 0.01 -0.00 -0.25 0.10 -0.17 29 1 -0.22 -0.15 -0.46 0.00 0.01 0.01 -0.13 0.10 -0.02 30 1 -0.16 0.10 -0.06 0.00 0.00 0.01 -0.08 0.27 0.26 70 71 72 A A A Frequencies -- 1650.7018 1715.3123 1721.3175 Red. masses -- 8.4863 10.6607 11.2127 Frc consts -- 13.6241 18.4808 19.5741 IR Inten -- 65.8330 167.6964 195.4204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 2 6 -0.01 -0.00 -0.01 0.02 -0.00 0.02 0.03 -0.00 0.03 3 6 0.01 -0.00 0.01 -0.04 0.03 -0.01 -0.05 0.03 -0.02 4 6 -0.01 -0.00 -0.01 0.03 -0.03 -0.00 0.04 -0.03 0.01 5 6 0.03 -0.00 0.01 -0.05 -0.01 -0.06 -0.05 -0.01 -0.09 6 6 -0.01 -0.00 -0.01 0.05 -0.02 0.03 0.06 -0.02 0.04 7 1 0.01 -0.01 -0.01 -0.06 0.06 -0.00 -0.08 0.08 0.00 8 6 -0.09 0.02 -0.02 0.07 0.24 0.35 0.03 0.34 0.49 9 6 0.45 0.12 0.08 -0.24 -0.06 -0.06 0.17 0.03 0.02 10 6 -0.43 -0.20 0.02 0.25 0.08 0.02 -0.19 -0.07 -0.01 11 6 -0.09 0.20 -0.19 -0.34 0.24 -0.31 0.26 -0.18 0.22 12 6 -0.07 -0.08 0.04 0.01 -0.08 0.06 -0.01 0.06 -0.04 13 6 0.12 0.10 -0.04 0.03 0.06 -0.03 -0.02 -0.04 0.02 14 6 -0.10 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 15 6 0.05 0.06 -0.03 0.00 0.03 -0.02 -0.00 -0.02 0.01 16 6 -0.11 -0.08 0.03 -0.04 -0.04 0.02 0.03 0.03 -0.01 17 6 0.12 0.03 -0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 18 1 -0.12 0.08 -0.06 -0.03 0.04 -0.02 0.02 -0.03 0.02 19 1 0.12 0.13 -0.05 0.04 0.03 -0.01 -0.03 -0.02 0.01 20 1 0.08 -0.04 0.03 0.02 -0.03 0.02 -0.02 0.02 -0.01 21 1 0.07 -0.07 0.05 -0.04 -0.02 0.01 0.03 0.01 -0.00 22 1 -0.16 -0.15 0.07 -0.10 -0.03 0.02 0.07 0.02 -0.01 23 8 0.10 -0.10 0.12 0.21 -0.16 0.20 -0.15 0.12 -0.15 24 1 0.05 0.21 -0.22 -0.12 -0.19 0.21 0.13 0.25 -0.14 25 1 -0.15 0.14 -0.24 0.16 -0.05 0.18 -0.08 0.08 -0.10 26 8 0.01 -0.01 -0.01 -0.03 -0.17 -0.23 -0.03 -0.23 -0.34 27 1 -0.00 0.01 -0.01 0.00 0.04 0.05 0.01 0.03 0.06 28 1 -0.01 0.01 -0.00 0.04 -0.02 0.02 0.05 -0.03 0.02 29 1 0.01 0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 30 1 0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.03 0.03 -0.00 73 74 75 A A A Frequencies -- 3136.8440 3162.0607 3164.1474 Red. masses -- 1.0859 1.0857 1.0860 Frc consts -- 6.2957 6.3960 6.4060 IR Inten -- 2.9878 0.2266 0.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.04 -0.04 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.03 -0.06 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.02 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.02 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 18 1 0.01 0.03 -0.02 0.00 0.00 -0.00 -0.04 -0.14 0.07 19 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.34 0.30 -0.21 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.65 0.18 -0.01 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.42 0.22 22 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.07 -0.05 23 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.13 -0.08 0.15 0.00 -0.00 0.00 -0.04 0.02 -0.04 25 1 0.28 0.70 -0.61 -0.00 -0.00 0.00 0.01 0.02 -0.02 26 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.01 -0.00 0.01 0.17 -0.03 0.15 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.03 -0.29 -0.42 -0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 -0.45 0.49 0.11 -0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 0.34 -0.08 0.31 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3172.1174 3174.0390 3180.3330 Red. masses -- 1.0884 1.0891 1.0918 Frc consts -- 6.4525 6.4647 6.5065 IR Inten -- 6.5020 10.3088 20.2529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.00 -0.00 0.00 -0.03 0.01 -0.03 2 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.01 3 6 -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.03 -0.00 0.03 -0.00 0.00 -0.00 -0.04 0.01 -0.03 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 7 1 -0.01 -0.10 -0.14 -0.00 -0.00 -0.00 -0.01 -0.14 -0.20 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.02 -0.05 0.02 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 -0.09 -0.30 0.16 0.00 0.01 -0.01 19 1 -0.00 0.00 -0.00 -0.42 0.36 -0.26 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.08 -0.02 0.00 0.02 0.01 -0.00 21 1 0.00 0.00 -0.00 0.18 0.53 -0.28 0.00 0.01 -0.01 22 1 0.00 -0.00 0.00 0.12 -0.10 0.08 0.00 -0.00 0.00 23 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 -0.15 0.09 -0.17 0.01 -0.01 0.02 25 1 0.00 0.00 -0.00 0.02 0.05 -0.04 -0.00 -0.01 0.01 26 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.34 0.07 -0.31 0.00 -0.00 0.00 0.44 -0.09 0.39 28 1 0.04 0.33 0.48 -0.00 -0.00 -0.00 -0.00 0.01 0.01 29 1 -0.10 0.10 0.02 -0.00 0.00 0.00 0.38 -0.42 -0.09 30 1 0.45 -0.10 0.41 -0.00 0.00 -0.00 0.36 -0.08 0.33 79 80 81 A A A Frequencies -- 3180.9397 3186.5146 3188.7018 Red. masses -- 1.0923 1.0943 1.0954 Frc consts -- 6.5119 6.5468 6.5622 IR Inten -- 8.4745 9.6709 10.0903 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 0.01 -0.00 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 7 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.12 0.18 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.04 0.02 -0.04 0.03 -0.02 0.03 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 14 6 -0.01 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 15 6 -0.03 -0.01 -0.00 -0.05 -0.01 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 17 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.11 0.37 -0.19 0.00 0.01 -0.00 0.00 0.00 -0.00 19 1 -0.08 0.07 -0.05 0.34 -0.30 0.22 -0.00 0.00 -0.00 20 1 0.38 0.10 -0.00 0.57 0.16 -0.01 -0.00 -0.00 0.00 21 1 0.11 0.33 -0.18 0.08 0.26 -0.14 -0.00 -0.00 0.00 22 1 0.12 -0.10 0.08 0.15 -0.12 0.09 0.00 -0.00 0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.40 -0.25 0.45 -0.30 0.19 -0.34 0.00 -0.00 0.00 25 1 -0.05 -0.11 0.10 0.03 0.07 -0.06 -0.00 -0.00 0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.45 -0.09 0.40 28 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.35 0.50 29 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.28 0.30 0.06 30 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.12 0.02 -0.11 82 83 84 A A A Frequencies -- 3197.2961 3198.7630 3200.5199 Red. masses -- 1.0936 1.0916 1.0928 Frc consts -- 6.5866 6.5811 6.5950 IR Inten -- 6.8135 9.6357 7.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.05 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.05 0.52 0.75 -0.00 -0.00 -0.00 0.00 0.01 0.01 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.05 0.04 -0.03 -0.03 0.02 -0.02 14 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.02 0.01 17 6 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.02 -0.05 0.03 18 1 -0.00 -0.01 0.01 -0.11 -0.36 0.18 0.19 0.60 -0.31 19 1 0.00 -0.00 0.00 0.08 -0.06 0.05 -0.20 0.17 -0.13 20 1 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.15 -0.04 0.00 21 1 0.00 0.00 -0.00 -0.07 -0.21 0.11 -0.06 -0.17 0.09 22 1 -0.00 0.00 -0.00 0.57 -0.47 0.36 0.31 -0.26 0.20 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 0.15 -0.10 0.17 -0.25 0.15 -0.27 25 1 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.02 0.04 -0.04 26 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.03 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 -0.05 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.09 -0.10 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.25 -0.06 0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 236.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1743.698580 9343.535406 10014.420767 X 0.999985 -0.005311 0.000975 Y 0.005347 0.999113 -0.041776 Z -0.000752 0.041781 0.999127 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04967 0.00927 0.00865 Rotational constants (GHZ): 1.03501 0.19315 0.18021 Zero-point vibrational energy 612156.4 (Joules/Mol) 146.30889 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.08 39.02 47.46 82.09 133.73 (Kelvin) 180.41 203.33 229.61 287.76 394.19 439.72 539.11 559.16 592.84 595.30 630.25 651.68 688.99 722.60 788.56 911.27 911.77 959.90 1007.86 1008.55 1026.39 1036.53 1072.65 1113.85 1141.18 1205.54 1233.94 1237.21 1314.28 1366.30 1374.31 1424.63 1425.62 1439.77 1449.71 1452.52 1457.63 1466.83 1472.04 1486.33 1510.95 1513.39 1587.25 1593.26 1704.04 1705.77 1720.55 1729.18 1752.41 1794.71 1810.84 1915.07 1920.77 1948.32 1950.89 2055.22 2133.23 2135.84 2195.02 2197.53 2323.67 2328.83 2351.72 2355.26 2374.99 2467.95 2476.59 4513.22 4549.50 4552.50 4563.97 4566.73 4575.79 4576.66 4584.68 4587.83 4600.20 4602.31 4604.83 Zero-point correction= 0.233158 (Hartree/Particle) Thermal correction to Energy= 0.248137 Thermal correction to Enthalpy= 0.249081 Thermal correction to Gibbs Free Energy= 0.187527 Sum of electronic and zero-point Energies= -767.342257 Sum of electronic and thermal Energies= -767.327279 Sum of electronic and thermal Enthalpies= -767.326334 Sum of electronic and thermal Free Energies= -767.387889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 155.708 57.443 129.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.279 Rotational 0.889 2.981 33.456 Vibrational 153.931 51.481 53.818 Vibration 1 0.593 1.987 7.670 Vibration 2 0.593 1.984 6.030 Vibration 3 0.594 1.983 5.641 Vibration 4 0.596 1.975 4.557 Vibration 5 0.602 1.954 3.597 Vibration 6 0.610 1.928 3.016 Vibration 7 0.615 1.912 2.786 Vibration 8 0.621 1.892 2.555 Vibration 9 0.638 1.840 2.133 Vibration 10 0.676 1.721 1.571 Vibration 11 0.696 1.663 1.386 Vibration 12 0.746 1.524 1.060 Vibration 13 0.757 1.494 1.005 Vibration 14 0.776 1.444 0.919 Vibration 15 0.777 1.440 0.913 Vibration 16 0.798 1.387 0.833 Vibration 17 0.811 1.354 0.787 Vibration 18 0.835 1.297 0.713 Vibration 19 0.858 1.245 0.653 Vibration 20 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.554367D-86 -86.256203 -198.612247 Total V=0 0.974910D+21 20.988965 48.328877 Vib (Bot) 0.850343-101 -101.070406 -232.723210 Vib (Bot) 1 0.174523D+02 1.241852 2.859471 Vib (Bot) 2 0.763581D+01 0.882855 2.032849 Vib (Bot) 3 0.627616D+01 0.797694 1.836758 Vib (Bot) 4 0.362071D+01 0.558794 1.286670 Vib (Bot) 5 0.221089D+01 0.344567 0.793396 Vib (Bot) 6 0.162765D+01 0.211562 0.487139 Vib (Bot) 7 0.143830D+01 0.157850 0.363463 Vib (Bot) 8 0.126697D+01 0.102766 0.236627 Vib (Bot) 9 0.996970D+00 -0.001318 -0.003035 Vib (Bot) 10 0.703965D+00 -0.152449 -0.351027 Vib (Bot) 11 0.620275D+00 -0.207416 -0.477593 Vib (Bot) 12 0.484310D+00 -0.314877 -0.725030 Vib (Bot) 13 0.462403D+00 -0.334980 -0.771320 Vib (Bot) 14 0.428714D+00 -0.367833 -0.846966 Vib (Bot) 15 0.426396D+00 -0.370187 -0.852388 Vib (Bot) 16 0.395257D+00 -0.403121 -0.928220 Vib (Bot) 17 0.377708D+00 -0.422844 -0.973635 Vib (Bot) 18 0.349590D+00 -0.456441 -1.050994 Vib (Bot) 19 0.326595D+00 -0.485991 -1.119035 Vib (Bot) 20 0.286863D+00 -0.542326 -1.248751 Vib (V=0) 0.149542D+07 6.174762 14.217914 Vib (V=0) 1 0.179594D+02 1.254293 2.888116 Vib (V=0) 2 0.815216D+01 0.911273 2.098283 Vib (V=0) 3 0.679604D+01 0.832256 1.916340 Vib (V=0) 4 0.415507D+01 0.618578 1.424330 Vib (V=0) 5 0.276672D+01 0.441966 1.017664 Vib (V=0) 6 0.220272D+01 0.342959 0.789693 Vib (V=0) 7 0.202273D+01 0.305938 0.704449 Vib (V=0) 8 0.186206D+01 0.269994 0.621684 Vib (V=0) 9 0.161532D+01 0.208260 0.479536 Vib (V=0) 10 0.136346D+01 0.134643 0.310027 Vib (V=0) 11 0.129671D+01 0.112842 0.259827 Vib (V=0) 12 0.119610D+01 0.077768 0.179067 Vib (V=0) 13 0.118104D+01 0.072265 0.166396 Vib (V=0) 14 0.115863D+01 0.063945 0.147240 Vib (V=0) 15 0.115712D+01 0.063380 0.145938 Vib (V=0) 16 0.113736D+01 0.055898 0.128710 Vib (V=0) 17 0.112663D+01 0.051781 0.119229 Vib (V=0) 18 0.111009D+01 0.045359 0.104444 Vib (V=0) 19 0.109721D+01 0.040291 0.092774 Vib (V=0) 20 0.107645D+01 0.031992 0.073665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.142578D+09 8.154053 18.775401 Rotational 0.457246D+07 6.660150 15.335562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001375 -0.000001252 0.000001833 2 6 0.000000193 -0.000000447 -0.000000096 3 6 -0.000001477 -0.000001407 0.000001743 4 6 0.000000693 0.000001110 -0.000002745 5 6 0.000000418 0.000000412 -0.000000636 6 6 0.000001047 0.000000903 -0.000001798 7 1 0.000000323 0.000000708 -0.000000041 8 6 0.000004061 -0.000000570 0.000010118 9 6 -0.000004595 -0.000006442 -0.000004273 10 6 0.000005970 0.000007130 0.000003717 11 6 -0.000001281 -0.000005127 0.000001186 12 6 0.000003074 -0.000000169 -0.000002940 13 6 -0.000000523 0.000000568 -0.000000285 14 6 -0.000001143 -0.000000540 -0.000000162 15 6 0.000000046 0.000002371 0.000000011 16 6 -0.000001772 -0.000000255 0.000000505 17 6 0.000000711 -0.000000407 0.000001218 18 1 -0.000000012 -0.000000088 -0.000000103 19 1 0.000000250 -0.000000242 0.000000757 20 1 0.000000307 0.000000113 -0.000000249 21 1 -0.000000074 0.000001044 -0.000000322 22 1 0.000000983 0.000000415 -0.000000621 23 8 -0.000001602 0.000000348 -0.000000133 24 1 -0.000000930 -0.000000280 -0.000000113 25 1 -0.000000543 0.000000677 0.000000382 26 8 -0.000001852 0.000002507 -0.000004729 27 1 -0.000000903 -0.000000312 0.000000032 28 1 0.000000009 -0.000000640 -0.000000751 29 1 0.000000003 0.000000177 -0.000001154 30 1 -0.000000005 -0.000000303 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010118 RMS 0.000002199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005831 RMS 0.000001089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00111 0.00222 0.00422 0.00797 0.01480 Eigenvalues --- 0.01538 0.01698 0.01699 0.01741 0.01748 Eigenvalues --- 0.02006 0.02117 0.02151 0.02326 0.02338 Eigenvalues --- 0.02381 0.02487 0.02496 0.02689 0.02700 Eigenvalues --- 0.02814 0.02818 0.02834 0.02841 0.03871 Eigenvalues --- 0.04304 0.04648 0.10882 0.10896 0.11143 Eigenvalues --- 0.11254 0.11291 0.11475 0.11716 0.12076 Eigenvalues --- 0.12405 0.12417 0.12662 0.12755 0.14488 Eigenvalues --- 0.16534 0.18434 0.18878 0.19313 0.19350 Eigenvalues --- 0.19564 0.19660 0.19690 0.20561 0.21200 Eigenvalues --- 0.21985 0.22586 0.26303 0.27729 0.28831 Eigenvalues --- 0.30003 0.31410 0.32660 0.34714 0.34933 Eigenvalues --- 0.35429 0.35470 0.35485 0.35593 0.35732 Eigenvalues --- 0.35741 0.35812 0.35955 0.36312 0.36659 Eigenvalues --- 0.37764 0.41075 0.41129 0.41184 0.42267 Eigenvalues --- 0.45536 0.45573 0.45950 0.46009 0.50428 Eigenvalues --- 0.50472 0.60645 0.78559 0.80541 Angle between quadratic step and forces= 76.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036873 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R2 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R3 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R4 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R5 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R6 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R7 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R8 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63889 R9 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R10 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R11 2.81322 -0.00000 0.00000 -0.00001 -0.00001 2.81321 R12 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R13 2.85147 -0.00000 0.00000 -0.00002 -0.00002 2.85145 R14 2.29713 0.00001 0.00000 0.00001 0.00001 2.29715 R15 2.52090 0.00000 0.00000 0.00000 0.00000 2.52090 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R17 2.81195 0.00000 0.00000 0.00002 0.00002 2.81197 R18 2.04513 -0.00000 0.00000 -0.00001 -0.00001 2.04512 R19 2.82751 0.00000 0.00000 0.00001 0.00001 2.82751 R20 2.30709 0.00000 0.00000 0.00000 0.00000 2.30710 R21 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R22 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R23 2.61892 -0.00000 0.00000 -0.00000 -0.00000 2.61892 R24 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R25 2.63395 0.00000 0.00000 0.00000 0.00000 2.63395 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R28 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R29 2.62733 -0.00000 0.00000 -0.00000 -0.00000 2.62732 R30 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R31 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04434 A1 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A2 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A3 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A4 2.09570 0.00000 0.00000 0.00000 0.00000 2.09571 A5 2.09391 -0.00000 0.00000 -0.00001 -0.00001 2.09391 A6 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A7 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A8 2.09629 0.00000 0.00000 0.00001 0.00001 2.09630 A9 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A10 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A11 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A12 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A13 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A14 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A15 2.07048 0.00000 0.00000 0.00000 0.00000 2.07049 A16 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A17 2.11612 0.00000 0.00000 0.00000 0.00000 2.11613 A18 2.06923 -0.00000 0.00000 -0.00000 -0.00000 2.06923 A19 2.08938 0.00000 0.00000 0.00002 0.00002 2.08940 A20 2.13855 -0.00000 0.00000 -0.00001 -0.00001 2.13854 A21 2.04898 -0.00000 0.00000 -0.00001 -0.00001 2.04897 A22 2.22406 0.00001 0.00000 0.00005 0.00005 2.22411 A23 1.98092 -0.00000 0.00000 -0.00004 -0.00004 1.98088 A24 2.07386 -0.00000 0.00000 -0.00001 -0.00001 2.07385 A25 2.13447 -0.00000 0.00000 -0.00003 -0.00003 2.13444 A26 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07217 A27 2.07651 0.00000 0.00000 0.00004 0.00004 2.07655 A28 2.08324 -0.00000 0.00000 0.00002 0.00002 2.08327 A29 2.09567 -0.00000 0.00000 -0.00002 -0.00002 2.09564 A30 2.10417 0.00000 0.00000 -0.00000 -0.00000 2.10417 A31 2.05690 -0.00000 0.00000 -0.00002 -0.00002 2.05688 A32 2.14991 -0.00000 0.00000 0.00003 0.00003 2.14993 A33 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A34 2.10408 -0.00000 0.00000 0.00001 0.00001 2.10408 A35 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06540 A36 2.11370 -0.00000 0.00000 0.00000 0.00000 2.11370 A37 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A38 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A39 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A40 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A41 2.09552 -0.00000 0.00000 0.00000 0.00000 2.09553 A42 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A43 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A44 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09665 A45 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A46 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A47 2.10580 0.00000 0.00000 0.00001 0.00001 2.10582 A48 2.07499 0.00000 0.00000 -0.00001 -0.00001 2.07498 D1 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D2 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D3 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D4 -0.00067 -0.00000 0.00000 -0.00001 -0.00001 -0.00068 D5 0.00384 0.00000 0.00000 0.00000 0.00000 0.00385 D6 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D7 -3.13767 0.00000 0.00000 0.00001 0.00001 -3.13766 D8 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D9 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D10 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D11 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D12 0.00232 0.00000 0.00000 0.00001 0.00001 0.00232 D13 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D14 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12832 D15 3.13948 -0.00000 0.00000 -0.00001 -0.00001 3.13947 D16 0.00810 -0.00000 0.00000 -0.00001 -0.00001 0.00809 D17 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D18 3.12527 0.00000 0.00000 0.00000 0.00000 3.12527 D19 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D20 -0.02655 0.00000 0.00000 0.00001 0.00001 -0.02654 D21 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D22 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14034 D23 -3.12921 -0.00000 0.00000 -0.00001 -0.00001 -3.12922 D24 0.01575 -0.00000 0.00000 -0.00001 -0.00001 0.01574 D25 -0.08710 -0.00000 0.00000 0.00001 0.00001 -0.08709 D26 -3.10535 -0.00000 0.00000 0.00002 0.00002 -3.10533 D27 3.03964 -0.00000 0.00000 0.00001 0.00001 3.03964 D28 0.02139 0.00000 0.00000 0.00002 0.00002 0.02141 D29 1.63930 0.00000 0.00000 -0.00010 -0.00010 1.63920 D30 -1.60460 -0.00000 0.00000 -0.00012 -0.00012 -1.60472 D31 -1.61940 -0.00000 0.00000 -0.00011 -0.00011 -1.61951 D32 1.41989 -0.00000 0.00000 -0.00013 -0.00013 1.41976 D33 -0.11014 0.00000 0.00000 0.00004 0.00004 -0.11010 D34 3.03932 -0.00000 0.00000 -0.00002 -0.00002 3.03930 D35 3.13856 0.00000 0.00000 0.00006 0.00006 3.13862 D36 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D37 3.01063 -0.00000 0.00000 0.00002 0.00002 3.01065 D38 -0.14609 0.00000 0.00000 0.00008 0.00008 -0.14601 D39 -0.13885 -0.00000 0.00000 0.00008 0.00008 -0.13877 D40 2.98762 0.00000 0.00000 0.00013 0.00013 2.98775 D41 2.91223 0.00000 0.00000 0.00048 0.00048 2.91272 D42 -0.25184 0.00000 0.00000 0.00054 0.00054 -0.25130 D43 -0.21416 0.00000 0.00000 0.00043 0.00043 -0.21372 D44 2.90496 0.00000 0.00000 0.00049 0.00049 2.90545 D45 3.13071 0.00000 0.00000 0.00003 0.00003 3.13074 D46 -0.00919 0.00000 0.00000 0.00004 0.00004 -0.00915 D47 0.01061 -0.00000 0.00000 -0.00002 -0.00002 0.01059 D48 -3.12928 -0.00000 0.00000 -0.00002 -0.00002 -3.12930 D49 -3.11941 -0.00000 0.00000 -0.00007 -0.00007 -3.11947 D50 -0.00196 -0.00000 0.00000 -0.00004 -0.00004 -0.00200 D51 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 D52 3.11692 -0.00000 0.00000 0.00001 0.00001 3.11693 D53 -0.01091 0.00000 0.00000 0.00003 0.00003 -0.01088 D54 3.13404 0.00000 0.00000 0.00002 0.00002 3.13406 D55 3.12894 0.00000 0.00000 0.00003 0.00003 3.12897 D56 -0.00930 0.00000 0.00000 0.00002 0.00002 -0.00928 D57 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 D58 -3.13768 -0.00000 0.00000 -0.00001 -0.00001 -3.13769 D59 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D60 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D61 0.00902 -0.00000 0.00000 -0.00002 -0.00002 0.00900 D62 -3.13070 -0.00000 0.00000 -0.00002 -0.00002 -3.13073 D63 -3.13546 -0.00000 0.00000 -0.00002 -0.00002 -3.13548 D64 0.00800 -0.00000 0.00000 -0.00002 -0.00002 0.00798 D65 -0.00925 0.00000 0.00000 0.00003 0.00003 -0.00922 D66 -3.12712 0.00000 0.00000 0.00001 0.00001 -3.12711 D67 3.13048 0.00000 0.00000 0.00003 0.00003 3.13052 D68 0.01261 0.00000 0.00000 0.00001 0.00001 0.01262 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.548407D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3863 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,27) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4887 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5089 -DE/DX = 0.0 ! ! R14 R(8,26) 1.2156 -DE/DX = 0.0 ! ! R15 R(9,10) 1.334 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0873 -DE/DX = 0.0 ! ! R17 R(10,11) 1.488 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0822 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4963 -DE/DX = 0.0 ! ! R20 R(11,23) 1.2209 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4003 -DE/DX = 0.0 ! ! R22 R(12,17) 1.399 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3859 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0822 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0457 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.9927 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.9617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0751 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.9721 -DE/DX = 0.0 ! ! A6 A(3,2,29) 119.9528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9216 -DE/DX = 0.0 ! ! A8 A(2,3,28) 120.1089 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.9688 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2821 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.8408 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8745 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4789 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.8856 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6301 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1962 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2453 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5582 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.7137 -DE/DX = 0.0 ! ! A20 A(5,8,26) 122.5293 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.3972 -DE/DX = 0.0 ! ! A22 A(8,9,10) 127.4319 -DE/DX = 0.0 ! ! A23 A(8,9,25) 113.4962 -DE/DX = 0.0 ! ! A24 A(10,9,25) 118.8226 -DE/DX = 0.0 ! ! A25 A(9,10,11) 122.2944 -DE/DX = 0.0 ! ! A26 A(9,10,24) 118.7267 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.9774 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.3625 -DE/DX = 0.0 ! ! A29 A(10,11,23) 120.0716 -DE/DX = 0.0 ! ! A30 A(12,11,23) 120.5602 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.8506 -DE/DX = 0.0 ! ! A32 A(11,12,17) 123.1821 -DE/DX = 0.0 ! ! A33 A(13,12,17) 118.9552 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5551 -DE/DX = 0.0 ! ! A35 A(12,13,22) 118.3389 -DE/DX = 0.0 ! ! A36 A(14,13,22) 121.1059 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.047 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.9277 -DE/DX = 0.0 ! ! A39 A(15,14,21) 120.0251 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.932 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.0648 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.003 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0617 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1294 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.8088 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.444 -DE/DX = 0.0 ! ! A47 A(12,17,18) 120.6544 -DE/DX = 0.0 ! ! A48 A(16,17,18) 118.8874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1221 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.9661 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.873 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0387 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2204 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9775 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.7747 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0274 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0755 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) -179.7786 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.8362 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.1331 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1749 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) -179.2398 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 179.8784 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.4638 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0769 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.065 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 179.3375 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -1.5206 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1211 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9285 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.291 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.9016 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -4.9901 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -177.9221 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 174.1588 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 1.2269 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 93.9192 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) -91.9434 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) -92.7911 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 81.3462 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) -6.3084 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 174.1392 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 179.8294 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 0.2769 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 172.4977 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -8.366 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) -7.9509 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 171.1853 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 166.8864 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -14.3982 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -12.2455 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 166.4699 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.3783 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.5243 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.607 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -179.2955 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -178.7327 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.1147 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.0308 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 178.5872 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.6233 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.5683 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 179.2765 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.5318 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0579 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.7766 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.8661 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0316 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.5156 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.3774 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.6497 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.4572 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.528 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.1702 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.3653 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.7232 -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 0.162493D+01 0.413017D+01 0.137768D+02 x 0.112119D+01 0.284978D+01 0.950584D+01 y -0.347944D+00 -0.884386D+00 -0.295000D+01 z 0.112351D+01 0.285568D+01 0.952553D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200472D+03 0.297068D+02 0.330533D+02 aniso 0.118362D+03 0.175394D+02 0.195152D+02 xx 0.264234D+03 0.391555D+02 0.435663D+02 yx -0.191091D+02 -0.283167D+01 -0.315066D+01 yy 0.178698D+03 0.264803D+02 0.294633D+02 zx -0.339412D+02 -0.502957D+01 -0.559615D+01 zy 0.111024D+01 0.164520D+00 0.183054D+00 zz 0.158482D+03 0.234847D+02 0.261302D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14464060 -0.80495864 0.86656184 6 -1.30270381 -1.10282024 3.21400057 6 -0.00259581 -0.48141350 5.41268321 6 2.45422578 0.43433348 5.26724857 6 3.62345308 0.74072440 2.92143979 6 2.30359221 0.11580777 0.71910030 1 3.23767241 0.36224668 -1.08392476 6 6.23784507 1.75227369 2.68497080 6 7.61161036 2.67514475 5.00702572 6 9.19457996 1.36909413 6.47105684 6 9.63946341 -1.38515585 6.11997976 6 11.67061884 -2.66308315 7.61533733 6 11.70093053 -5.30878118 7.65067677 6 13.54928159 -6.60139663 8.98165754 6 15.41411618 -5.26966283 10.28034380 6 15.41698152 -2.64264397 10.24119990 6 13.55035368 -1.34396449 8.92515137 1 13.60166811 0.69954954 8.89723560 1 16.87451227 -1.60178013 11.23261228 1 16.86360915 -6.27990133 11.31555758 1 13.54672964 -8.64857923 9.00686125 1 10.25074432 -6.31021749 6.61302589 8 8.33473278 -2.58832323 4.64595568 1 10.17738651 2.34774722 7.97401671 1 7.36303970 4.68366575 5.36186617 8 7.25118209 2.09334439 0.65183439 1 3.47240509 0.89532807 6.98176615 1 -0.89912392 -0.71885972 7.23781419 1 -3.21702136 -1.82183115 3.32660783 1 -1.15817752 -1.29339152 -0.84405993 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162493D+01 0.413017D+01 0.137768D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162493D+01 0.413017D+01 0.137768D+02 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 0.200472D+03 0.297068D+02 0.330533D+02 aniso 0.118362D+03 0.175394D+02 0.195152D+02 xx 0.244356D+03 0.362099D+02 0.402889D+02 yx -0.904959D+01 -0.134101D+01 -0.149208D+01 yy 0.174369D+03 0.258388D+02 0.287495D+02 zx 0.533675D+02 0.790825D+01 0.879911D+01 zy -0.166765D+02 -0.247121D+01 -0.274959D+01 zz 0.182689D+03 0.270718D+02 0.301214D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\25-D ec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1\\0,1\C ,0.2242005931,-0.5192963141,0.2786617514\C,0.6272176527,-0.9921680757, 1.5266407688\C,1.95307918,-0.8612885416,1.9268106866\C,2.8764604583,-0 .2597888976,1.0803106191\C,2.4786777017,0.2178053914,-0.1701818686\C,1 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 4 hours 35 minutes 14.1 seconds. Elapsed time: 0 days 4 hours 36 minutes 0.7 seconds. File lengths (MBytes): RWF= 751 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 25 02:07:31 2024.