Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199120/Gau-1598323.inp" -scrdir="/scratch/webmo-1704971/199120/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1598324. 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 2-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 90 deg ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 C 11 B12 6 A11 7 D10 0 H 13 B13 11 A12 6 D11 0 H 13 B14 11 A13 6 D12 0 H 13 B15 11 A14 6 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 8 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 2 B21 1 A20 19 D19 0 H 22 B22 2 A21 3 D20 0 H 21 B23 22 A22 2 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 25 B26 20 A25 21 D24 0 H 25 B27 20 A26 21 D25 0 H 19 B28 20 A27 21 D26 0 H 1 B29 19 A28 20 D27 0 Variables: B1 1.39624 B2 1.4914 B3 1.39653 B4 1.38962 B5 1.39743 B6 1.39871 B7 1.38556 B8 1.08369 B9 1.08248 B10 1.49758 B11 1.21613 B12 1.51617 B13 1.0931 B14 1.08778 B15 1.09309 B16 1.08252 B17 1.08357 B18 1.3902 B19 1.39578 B20 1.39542 B21 1.3959 B22 1.08401 B23 1.08484 B24 1.50795 B25 1.09165 B26 1.09463 B27 1.09147 B28 1.08489 B29 1.084 A1 120.82757 A2 120.69251 A3 120.76164 A4 120.64997 A5 118.61243 A6 120.67839 A7 119.90883 A8 118.38017 A9 118.67065 A10 120.66569 A11 118.96893 A12 110.94499 A13 108.69763 A14 110.94621 A15 118.91809 A16 119.38918 A17 120.75648 A18 121.2318 A19 117.7974 A20 118.22503 A21 119.51272 A22 119.27583 A23 121.12918 A24 111.4061 A25 111.03287 A26 111.40081 A27 119.50005 A28 119.73529 D1 -89.22975 D2 179.36752 D3 -0.14858 D4 -0.05443 D5 0.03134 D6 179.98107 D7 -179.98041 D8 179.97309 D9 0.07834 D10 -179.92406 D11 59.66403 D12 -179.9939 D13 -59.64843 D14 -179.97635 D15 -179.55667 D16 179.47812 D17 -0.17921 D18 0.20774 D19 0.22789 D20 0.92642 D21 -179.48748 D22 178.58783 D23 149.12835 D24 -91.29199 D25 28.34566 D26 -179.74773 D27 179.99625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,19) 1.3902 estimate D2E/DX2 ! ! R3 R(1,30) 1.084 estimate D2E/DX2 ! ! R4 R(2,3) 1.4914 estimate D2E/DX2 ! ! R5 R(2,22) 1.3959 estimate D2E/DX2 ! ! R6 R(3,4) 1.3965 estimate D2E/DX2 ! ! R7 R(3,8) 1.3998 estimate D2E/DX2 ! ! R8 R(4,5) 1.3896 estimate D2E/DX2 ! ! R9 R(4,18) 1.0836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3974 estimate D2E/DX2 ! ! R11 R(5,17) 1.0825 estimate D2E/DX2 ! ! R12 R(6,7) 1.3987 estimate D2E/DX2 ! ! R13 R(6,11) 1.4976 estimate D2E/DX2 ! ! R14 R(7,8) 1.3856 estimate D2E/DX2 ! ! R15 R(7,10) 1.0825 estimate D2E/DX2 ! ! R16 R(8,9) 1.0837 estimate D2E/DX2 ! ! R17 R(11,12) 1.2161 estimate D2E/DX2 ! ! R18 R(11,13) 1.5162 estimate D2E/DX2 ! ! R19 R(13,14) 1.0931 estimate D2E/DX2 ! ! R20 R(13,15) 1.0878 estimate D2E/DX2 ! ! R21 R(13,16) 1.0931 estimate D2E/DX2 ! ! R22 R(19,20) 1.3958 estimate D2E/DX2 ! ! R23 R(19,29) 1.0849 estimate D2E/DX2 ! ! R24 R(20,21) 1.3954 estimate D2E/DX2 ! ! R25 R(20,25) 1.508 estimate D2E/DX2 ! ! R26 R(21,22) 1.3906 estimate D2E/DX2 ! ! R27 R(21,24) 1.0848 estimate D2E/DX2 ! ! R28 R(22,23) 1.084 estimate D2E/DX2 ! ! R29 R(25,26) 1.0916 estimate D2E/DX2 ! ! R30 R(25,27) 1.0946 estimate D2E/DX2 ! ! R31 R(25,28) 1.0915 estimate D2E/DX2 ! ! A1 A(2,1,19) 120.7565 estimate D2E/DX2 ! ! A2 A(2,1,30) 119.508 estimate D2E/DX2 ! ! A3 A(19,1,30) 119.7353 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8276 estimate D2E/DX2 ! ! A5 A(1,2,22) 118.225 estimate D2E/DX2 ! ! A6 A(3,2,22) 120.9431 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6925 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.8181 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.4817 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7616 estimate D2E/DX2 ! ! A11 A(3,4,18) 119.3892 estimate D2E/DX2 ! ! A12 A(5,4,18) 119.8491 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.65 estimate D2E/DX2 ! ! A14 A(4,5,17) 118.9181 estimate D2E/DX2 ! ! A15 A(6,5,17) 120.4317 estimate D2E/DX2 ! ! A16 A(5,6,7) 118.6124 estimate D2E/DX2 ! ! A17 A(5,6,11) 122.7169 estimate D2E/DX2 ! ! A18 A(7,6,11) 118.6706 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.6784 estimate D2E/DX2 ! ! A20 A(6,7,10) 118.3802 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.9414 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.8148 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.2761 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.9088 estimate D2E/DX2 ! ! A25 A(6,11,12) 120.6657 estimate D2E/DX2 ! ! A26 A(6,11,13) 118.9689 estimate D2E/DX2 ! ! A27 A(12,11,13) 120.3654 estimate D2E/DX2 ! ! A28 A(11,13,14) 110.945 estimate D2E/DX2 ! ! A29 A(11,13,15) 108.6976 estimate D2E/DX2 ! ! A30 A(11,13,16) 110.9462 estimate D2E/DX2 ! ! A31 A(14,13,15) 109.4077 estimate D2E/DX2 ! ! A32 A(14,13,16) 107.4105 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.4098 estimate D2E/DX2 ! ! A34 A(1,19,20) 121.2318 estimate D2E/DX2 ! ! A35 A(1,19,29) 119.2681 estimate D2E/DX2 ! ! A36 A(20,19,29) 119.5001 estimate D2E/DX2 ! ! A37 A(19,20,21) 117.7974 estimate D2E/DX2 ! ! A38 A(19,20,25) 121.0639 estimate D2E/DX2 ! ! A39 A(21,20,25) 121.1292 estimate D2E/DX2 ! ! A40 A(20,21,22) 121.2249 estimate D2E/DX2 ! ! A41 A(20,21,24) 119.4991 estimate D2E/DX2 ! ! A42 A(22,21,24) 119.2758 estimate D2E/DX2 ! ! A43 A(2,22,21) 120.7632 estimate D2E/DX2 ! ! A44 A(2,22,23) 119.5127 estimate D2E/DX2 ! ! A45 A(21,22,23) 119.7222 estimate D2E/DX2 ! ! A46 A(20,25,26) 111.4061 estimate D2E/DX2 ! ! A47 A(20,25,27) 111.0329 estimate D2E/DX2 ! ! A48 A(20,25,28) 111.4008 estimate D2E/DX2 ! ! A49 A(26,25,27) 107.3357 estimate D2E/DX2 ! ! A50 A(26,25,28) 108.0863 estimate D2E/DX2 ! ! A51 A(27,25,28) 107.3844 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 179.4781 estimate D2E/DX2 ! ! D2 D(19,1,2,22) 0.2279 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -0.6969 estimate D2E/DX2 ! ! D4 D(30,1,2,22) -179.9472 estimate D2E/DX2 ! ! D5 D(2,1,19,20) -0.1792 estimate D2E/DX2 ! ! D6 D(2,1,19,29) 179.7764 estimate D2E/DX2 ! ! D7 D(30,1,19,20) 179.9962 estimate D2E/DX2 ! ! D8 D(30,1,19,29) -0.0482 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -89.2298 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 89.7475 estimate D2E/DX2 ! ! D11 D(22,2,3,4) 90.0 estimate D2E/DX2 ! ! D12 D(22,2,3,8) -91.0228 estimate D2E/DX2 ! ! D13 D(1,2,22,21) -0.318 estimate D2E/DX2 ! ! D14 D(1,2,22,23) -179.8243 estimate D2E/DX2 ! ! D15 D(3,2,22,21) -179.5674 estimate D2E/DX2 ! ! D16 D(3,2,22,23) 0.9264 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.3675 estimate D2E/DX2 ! ! D18 D(2,3,4,18) -0.556 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 0.3668 estimate D2E/DX2 ! ! D20 D(8,3,4,18) -179.5567 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.3896 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 0.8228 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -0.3902 estimate D2E/DX2 ! ! D24 D(4,3,8,9) 179.8222 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.1486 estimate D2E/DX2 ! ! D26 D(3,4,5,17) -179.9763 estimate D2E/DX2 ! ! D27 D(18,4,5,6) 179.7746 estimate D2E/DX2 ! ! D28 D(18,4,5,17) -0.0532 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.0544 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.9937 estimate D2E/DX2 ! ! D31 D(17,5,6,7) 179.7707 estimate D2E/DX2 ! ! D32 D(17,5,6,11) -0.1685 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 0.0313 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.9804 estimate D2E/DX2 ! ! D35 D(11,6,7,8) 179.9731 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.0387 estimate D2E/DX2 ! ! D37 D(5,6,11,12) -179.9824 estimate D2E/DX2 ! ! D38 D(5,6,11,13) 0.0152 estimate D2E/DX2 ! ! D39 D(7,6,11,12) 0.0783 estimate D2E/DX2 ! ! D40 D(7,6,11,13) -179.9241 estimate D2E/DX2 ! ! D41 D(6,7,8,3) 0.1948 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 179.9811 estimate D2E/DX2 ! ! D43 D(10,7,8,3) -179.7931 estimate D2E/DX2 ! ! D44 D(10,7,8,9) -0.0069 estimate D2E/DX2 ! ! D45 D(6,11,13,14) 59.664 estimate D2E/DX2 ! ! D46 D(6,11,13,15) -179.9939 estimate D2E/DX2 ! ! D47 D(6,11,13,16) -59.6484 estimate D2E/DX2 ! ! D48 D(12,11,13,14) -120.3384 estimate D2E/DX2 ! ! D49 D(12,11,13,15) 0.0037 estimate D2E/DX2 ! ! D50 D(12,11,13,16) 120.3492 estimate D2E/DX2 ! ! D51 D(1,19,20,21) 0.2077 estimate D2E/DX2 ! ! D52 D(1,19,20,25) -178.6794 estimate D2E/DX2 ! ! D53 D(29,19,20,21) -179.7477 estimate D2E/DX2 ! ! D54 D(29,19,20,25) 1.3651 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.2985 estimate D2E/DX2 ! ! D56 D(19,20,21,24) 179.5512 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 178.5878 estimate D2E/DX2 ! ! D58 D(25,20,21,24) -1.5625 estimate D2E/DX2 ! ! D59 D(19,20,25,26) -32.0217 estimate D2E/DX2 ! ! D60 D(19,20,25,27) 87.558 estimate D2E/DX2 ! ! D61 D(19,20,25,28) -152.8044 estimate D2E/DX2 ! ! D62 D(21,20,25,26) 149.1283 estimate D2E/DX2 ! ! D63 D(21,20,25,27) -91.292 estimate D2E/DX2 ! ! D64 D(21,20,25,28) 28.3457 estimate D2E/DX2 ! ! D65 D(20,21,22,2) 0.3626 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 179.8678 estimate D2E/DX2 ! ! D67 D(24,21,22,2) -179.4875 estimate D2E/DX2 ! ! D68 D(24,21,22,23) 0.0177 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= 160 maximum allowed number of steps= 180. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396242 3 6 0 1.280689 0.000000 2.160522 4 6 0 1.901081 -1.200796 2.511955 5 6 0 3.101079 -1.202333 3.212704 6 6 0 3.714253 -0.000928 3.578034 7 6 0 3.095487 1.202070 3.222609 8 6 0 1.899240 1.202172 2.523485 9 1 0 1.430512 2.141567 2.254748 10 1 0 3.573887 2.130455 3.507213 11 6 0 5.006620 0.051430 4.332888 12 8 0 5.507361 1.118526 4.632126 13 6 0 5.684076 -1.248533 4.720073 14 1 0 5.921855 -1.844028 3.834801 15 1 0 6.601299 -1.017272 5.257182 16 1 0 5.033312 -1.853917 5.356355 17 1 0 3.556134 -2.150420 3.469417 18 1 0 1.438800 -2.139983 2.232044 19 6 0 -1.194614 -0.010882 -0.710933 20 6 0 -2.426792 -0.025838 -0.055407 21 6 0 -2.421588 -0.025058 1.339999 22 6 0 -1.229822 -0.016094 2.056415 23 1 0 -1.254220 -0.013520 3.140148 24 1 0 -3.363786 -0.029079 1.877707 25 6 0 -3.719849 -0.067374 -0.830131 26 1 0 -3.630142 0.456831 -1.783473 27 1 0 -4.012375 -1.098752 -1.051285 28 1 0 -4.535990 0.389605 -0.267647 29 1 0 -1.166474 -0.006931 -1.795448 30 1 0 0.943319 0.011475 -0.533918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396242 0.000000 3 C 2.511577 1.491405 0.000000 4 C 3.371340 2.510146 1.396532 0.000000 5 C 4.624258 3.789700 2.422088 1.389621 0.000000 6 C 5.157325 4.307655 2.816305 2.421529 1.397433 7 C 4.627334 3.789806 2.422085 2.775860 2.404429 8 C 3.379394 2.514559 1.399845 2.402997 2.775082 9 H 3.422947 2.714720 2.148868 3.385111 3.858774 10 H 5.441696 4.665587 3.407517 3.858245 3.379017 11 C 6.621390 5.804548 4.313280 3.811593 2.541224 12 O 7.282769 6.484834 5.022419 4.783267 3.631988 13 C 7.493106 6.701895 5.244040 4.380538 2.991014 14 H 7.292085 6.664486 5.267264 4.281389 2.958979 15 H 8.499997 7.714846 6.239634 5.446284 4.057792 16 H 7.580354 6.667363 5.266169 4.281127 2.958601 17 H 5.413617 4.644184 3.393400 2.134882 1.082518 18 H 3.410527 2.710763 2.147008 1.083571 2.145706 19 C 1.390197 2.422274 3.791108 4.624525 5.938642 20 C 2.427562 2.827945 4.319309 5.167433 6.528557 21 C 2.767727 2.422370 3.792194 4.630476 5.949189 22 C 2.396156 1.395904 2.512720 3.378400 4.636902 23 H 3.381387 2.148129 2.717648 3.429311 4.515215 24 H 3.852491 3.398192 4.653169 5.430840 6.704717 25 C 3.811946 4.335730 5.827000 6.636945 8.009851 26 H 4.070307 4.847392 6.315065 7.196725 8.545405 27 H 4.290875 4.826676 6.288043 6.904785 8.294188 28 H 4.560552 4.847219 6.315185 7.189677 8.542361 29 H 2.141108 3.398176 4.651704 5.421155 6.687495 30 H 1.083998 2.148372 2.715503 3.415296 4.490705 6 7 8 9 10 6 C 0.000000 7 C 1.398714 0.000000 8 C 2.419462 1.385562 0.000000 9 H 3.399536 2.142791 1.083692 0.000000 10 H 2.137174 1.082481 2.152643 2.482508 0.000000 11 C 1.497584 2.491810 3.775441 4.634208 2.656465 12 O 2.362102 2.794791 4.179941 4.828999 2.455148 13 C 2.596338 3.866347 5.015569 5.971884 4.164310 14 H 2.887291 4.200219 5.213474 6.209162 4.627827 15 H 3.491064 4.621221 5.874384 6.762389 4.704870 16 H 2.887197 4.200843 5.214138 6.209993 4.628657 17 H 2.158035 3.392977 3.857455 4.941137 4.281079 18 H 3.400725 3.859423 3.386287 4.281618 4.941790 19 C 6.518613 5.945501 4.637337 4.507726 6.716896 20 C 7.135472 6.538251 5.183942 4.991319 7.304110 21 C 6.531303 5.957195 4.645028 4.513281 6.729693 22 C 5.172952 4.642438 3.390185 3.431066 5.457848 23 H 4.987748 4.517124 3.435475 3.554732 5.295468 24 H 7.279461 6.711684 5.443570 5.276283 7.446489 25 C 8.643044 8.030256 6.665782 6.397040 8.765934 26 H 9.104693 8.417264 7.048367 6.689977 9.093427 27 H 9.073952 8.607070 7.281513 7.145246 9.421203 28 H 9.110889 8.430981 7.061365 6.710514 9.113191 29 H 7.259190 6.693795 5.432653 5.269200 7.426820 30 H 4.958465 4.490082 3.417493 3.542782 5.266945 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516167 2.375275 0.000000 14 H 2.162986 3.095845 1.093096 0.000000 15 H 2.130597 2.479723 1.087780 1.779983 0.000000 16 H 2.162994 3.095908 1.093087 1.762025 1.779998 17 H 2.774461 3.980602 2.627866 2.413301 3.708525 18 H 4.684568 5.738594 5.000734 4.770136 6.087966 19 C 7.993705 8.645249 8.851214 8.641080 9.869523 20 C 8.632423 9.286191 9.491384 9.388261 10.522024 21 C 8.008839 8.661069 8.866993 8.896388 9.886420 22 C 6.639284 7.301458 7.511055 7.592791 8.519021 23 H 6.373772 7.016161 7.222283 7.438371 8.197471 24 H 8.723422 9.359545 9.561900 9.661646 10.568837 25 C 10.140126 10.788143 10.983338 10.857281 12.020141 26 H 10.590934 11.184441 11.487342 11.318109 12.507046 27 H 10.566670 11.306762 11.285042 11.095864 12.347205 28 H 10.599090 11.198572 11.489587 11.453634 12.511685 29 H 8.698678 9.333833 9.535388 9.236831 10.540336 30 H 6.340174 6.981694 7.187963 6.878547 8.161366 16 17 18 19 20 16 H 0.000000 17 H 2.414643 0.000000 18 H 4.771128 2.452407 0.000000 19 C 8.887959 6.680012 4.486542 0.000000 20 C 9.395860 7.261793 4.964358 1.395780 0.000000 21 C 8.663219 6.692140 4.491241 2.389977 1.395416 22 C 7.313961 5.427457 3.415156 2.767577 2.427474 23 H 6.916046 5.273923 3.549487 3.851543 3.403917 24 H 9.270506 7.410730 5.257976 3.377380 2.148231 25 C 10.866562 8.704316 6.346990 2.528678 1.507952 26 H 11.461768 9.275407 6.968644 2.702016 2.160377 27 H 11.110921 8.878349 6.448234 3.039585 2.158006 28 H 11.324060 9.268217 6.953085 3.394361 2.160175 29 H 9.643494 7.390289 5.249577 1.084887 2.148604 30 H 7.409658 5.246645 3.539042 2.145366 3.404118 21 22 23 24 25 21 C 0.000000 22 C 1.390553 0.000000 23 H 2.145557 1.084010 0.000000 24 H 1.084843 2.141474 2.458510 0.000000 25 C 2.529178 3.812482 4.673900 2.731416 0.000000 26 H 3.383622 4.553014 5.487101 3.702876 1.091649 27 H 3.066213 4.309588 5.133542 3.184942 1.094632 28 H 2.688340 4.061602 4.748220 2.480303 1.091469 29 H 3.377376 3.852395 4.936380 4.280273 2.730424 30 H 3.851688 3.381291 4.281187 4.936470 4.673232 26 27 28 29 30 26 H 0.000000 27 H 1.761261 0.000000 28 H 1.767146 1.761666 0.000000 29 H 2.506966 3.137675 3.720894 0.000000 30 H 4.761962 5.104819 5.498792 2.458257 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.183623 -0.010916 -1.192670 2 6 0 1.474125 -0.023639 0.009804 3 6 0 -0.017200 -0.037111 0.017169 4 6 0 -0.740892 1.157265 0.010868 5 6 0 -2.130456 1.146317 0.004535 6 6 0 -2.833355 -0.061467 0.001222 7 6 0 -2.109016 -1.258016 0.003248 8 6 0 -0.723521 -1.245669 0.009083 9 1 0 -0.174823 -2.180181 0.010903 10 1 0 -2.657283 -2.191375 0.000344 11 6 0 -4.329477 -0.127268 -0.005740 12 8 0 -4.903172 -1.199578 -0.008126 13 6 0 -5.121374 1.165653 -0.009729 14 1 0 -4.881670 1.767974 -0.889849 15 1 0 -6.182155 0.924849 -0.014511 16 1 0 -4.889699 1.768514 0.872158 17 1 0 -2.661347 2.089701 -0.000647 18 1 0 -0.208989 2.101300 0.009679 19 6 0 3.573613 0.012514 -1.197778 20 6 0 4.301554 0.027759 -0.006950 21 6 0 3.588005 0.014237 1.192155 22 6 0 2.197665 -0.007310 1.203443 23 1 0 1.668004 -0.019635 2.149162 24 1 0 4.126177 0.018147 2.134089 25 6 0 5.808464 0.082923 -0.016806 26 1 0 6.220366 -0.433023 -0.886193 27 1 0 6.163483 1.117746 -0.053175 28 1 0 6.229634 -0.375009 0.879976 29 1 0 4.100508 0.018303 -2.146107 30 1 0 1.642628 -0.022320 -2.131949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2319036 0.1970819 0.1936272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.5013842373 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.51D-07 NBFU= 514 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) = -655.455521324 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0043 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11222 -10.26452 -10.19930 -10.19184 -10.19003 Alpha occ. eigenvalues -- -10.18944 -10.18897 -10.18618 -10.18469 -10.18407 Alpha occ. eigenvalues -- -10.18061 -10.18055 -10.17778 -10.17777 -10.17595 Alpha occ. eigenvalues -- -10.17345 -1.04651 -0.88435 -0.86489 -0.80490 Alpha occ. eigenvalues -- -0.77069 -0.76178 -0.75536 -0.73944 -0.69565 Alpha occ. eigenvalues -- -0.63700 -0.62125 -0.61825 -0.58803 -0.56237 Alpha occ. eigenvalues -- -0.53137 -0.49298 -0.48011 -0.47862 -0.46660 Alpha occ. eigenvalues -- -0.45802 -0.45111 -0.44148 -0.43562 -0.42965 Alpha occ. eigenvalues -- -0.42871 -0.42606 -0.40133 -0.39938 -0.38604 Alpha occ. eigenvalues -- -0.38221 -0.36786 -0.36180 -0.35364 -0.34898 Alpha occ. eigenvalues -- -0.34790 -0.27233 -0.26595 -0.26271 -0.25920 Alpha occ. eigenvalues -- -0.25178 Alpha virt. eigenvalues -- -0.06750 -0.03521 -0.02001 -0.01224 -0.00360 Alpha virt. eigenvalues -- 0.00314 0.01578 0.01629 0.02505 0.02598 Alpha virt. eigenvalues -- 0.02756 0.03838 0.03919 0.04341 0.04904 Alpha virt. eigenvalues -- 0.05286 0.05478 0.05883 0.07187 0.07257 Alpha virt. eigenvalues -- 0.07733 0.07822 0.08269 0.08998 0.09895 Alpha virt. eigenvalues -- 0.10070 0.10432 0.11255 0.11448 0.11536 Alpha virt. eigenvalues -- 0.12143 0.12315 0.13041 0.13344 0.14102 Alpha virt. eigenvalues -- 0.14318 0.14479 0.15075 0.15250 0.15650 Alpha virt. eigenvalues -- 0.15952 0.16369 0.17058 0.17326 0.17705 Alpha virt. eigenvalues -- 0.18013 0.18527 0.18828 0.19109 0.19634 Alpha virt. eigenvalues -- 0.20050 0.20311 0.20605 0.21022 0.21330 Alpha virt. eigenvalues -- 0.21609 0.21769 0.22305 0.22614 0.22735 Alpha virt. eigenvalues -- 0.22854 0.23037 0.23502 0.23878 0.24539 Alpha virt. eigenvalues -- 0.24746 0.25127 0.25385 0.25534 0.26350 Alpha virt. eigenvalues -- 0.27180 0.27238 0.27539 0.27968 0.28190 Alpha virt. eigenvalues -- 0.28459 0.28515 0.29295 0.29964 0.30390 Alpha virt. eigenvalues -- 0.31136 0.31468 0.31936 0.32826 0.33359 Alpha virt. eigenvalues -- 0.33746 0.34302 0.34486 0.35162 0.35644 Alpha virt. eigenvalues -- 0.36833 0.37990 0.41120 0.41627 0.42054 Alpha virt. eigenvalues -- 0.43948 0.44120 0.45788 0.45988 0.47035 Alpha virt. eigenvalues -- 0.48128 0.48600 0.49700 0.50567 0.50644 Alpha virt. eigenvalues -- 0.50869 0.52143 0.52329 0.52622 0.53221 Alpha virt. eigenvalues -- 0.53766 0.53842 0.54094 0.54195 0.55160 Alpha virt. eigenvalues -- 0.56553 0.57339 0.57733 0.58556 0.58722 Alpha virt. eigenvalues -- 0.59577 0.59794 0.60857 0.61913 0.62154 Alpha virt. eigenvalues -- 0.62665 0.62738 0.63137 0.64030 0.65044 Alpha virt. eigenvalues -- 0.65528 0.66483 0.67029 0.67397 0.67587 Alpha virt. eigenvalues -- 0.67756 0.68211 0.68312 0.68560 0.68930 Alpha virt. eigenvalues -- 0.69288 0.70173 0.70596 0.70673 0.70980 Alpha virt. eigenvalues -- 0.71792 0.72846 0.72958 0.73347 0.74824 Alpha virt. eigenvalues -- 0.75710 0.76008 0.76214 0.76771 0.77266 Alpha virt. eigenvalues -- 0.78013 0.78397 0.79490 0.80615 0.81469 Alpha virt. eigenvalues -- 0.81952 0.82280 0.83103 0.83275 0.83326 Alpha virt. eigenvalues -- 0.83925 0.84719 0.84988 0.86140 0.87649 Alpha virt. eigenvalues -- 0.88179 0.88914 0.89522 0.89978 0.92554 Alpha virt. eigenvalues -- 0.93511 0.94870 0.95937 0.97790 0.97971 Alpha virt. eigenvalues -- 0.99549 1.00515 1.00705 1.02907 1.03282 Alpha virt. eigenvalues -- 1.03477 1.04459 1.06444 1.06558 1.07284 Alpha virt. eigenvalues -- 1.09936 1.10196 1.11718 1.11796 1.13173 Alpha virt. eigenvalues -- 1.13770 1.15268 1.16226 1.16627 1.17701 Alpha virt. eigenvalues -- 1.18516 1.20725 1.20837 1.22319 1.23064 Alpha virt. eigenvalues -- 1.23318 1.24856 1.26587 1.27035 1.28739 Alpha virt. eigenvalues -- 1.29510 1.30438 1.31242 1.31749 1.32815 Alpha virt. eigenvalues -- 1.33065 1.34850 1.35974 1.36866 1.37067 Alpha virt. eigenvalues -- 1.37552 1.37893 1.38857 1.39418 1.40152 Alpha virt. eigenvalues -- 1.41876 1.43655 1.44620 1.45124 1.46187 Alpha virt. eigenvalues -- 1.48751 1.49376 1.51712 1.52442 1.53773 Alpha virt. eigenvalues -- 1.57778 1.58555 1.64020 1.64678 1.65133 Alpha virt. eigenvalues -- 1.66409 1.66660 1.67425 1.68630 1.68734 Alpha virt. eigenvalues -- 1.70946 1.72081 1.73060 1.73676 1.77273 Alpha virt. eigenvalues -- 1.77414 1.78217 1.78957 1.80755 1.81846 Alpha virt. eigenvalues -- 1.82111 1.84243 1.85199 1.86779 1.88404 Alpha virt. eigenvalues -- 1.89428 1.91463 1.93752 1.97182 1.97477 Alpha virt. eigenvalues -- 1.97804 2.00280 2.02975 2.05159 2.11708 Alpha virt. eigenvalues -- 2.14784 2.16269 2.20264 2.23194 2.23314 Alpha virt. eigenvalues -- 2.23846 2.25674 2.26671 2.29267 2.31198 Alpha virt. eigenvalues -- 2.34394 2.35324 2.35370 2.37678 2.37888 Alpha virt. eigenvalues -- 2.38556 2.43849 2.45299 2.50369 2.52827 Alpha virt. eigenvalues -- 2.53213 2.56551 2.59703 2.61838 2.63116 Alpha virt. eigenvalues -- 2.64822 2.65235 2.68739 2.70982 2.72578 Alpha virt. eigenvalues -- 2.74292 2.74538 2.74676 2.75876 2.76563 Alpha virt. eigenvalues -- 2.77266 2.77689 2.78438 2.78634 2.78769 Alpha virt. eigenvalues -- 2.80869 2.81383 2.86097 2.87311 2.88801 Alpha virt. eigenvalues -- 2.88898 2.90440 2.91533 2.92928 2.94222 Alpha virt. eigenvalues -- 2.96112 2.99004 3.02614 3.04794 3.05513 Alpha virt. eigenvalues -- 3.07176 3.07380 3.09527 3.10891 3.11067 Alpha virt. eigenvalues -- 3.11831 3.13411 3.13553 3.14620 3.16284 Alpha virt. eigenvalues -- 3.17066 3.17978 3.19058 3.24137 3.24527 Alpha virt. eigenvalues -- 3.25344 3.27326 3.29081 3.29996 3.30436 Alpha virt. eigenvalues -- 3.30833 3.31996 3.34002 3.34833 3.35870 Alpha virt. eigenvalues -- 3.36225 3.37182 3.37777 3.38604 3.39455 Alpha virt. eigenvalues -- 3.41254 3.42183 3.42813 3.44541 3.45053 Alpha virt. eigenvalues -- 3.45634 3.46330 3.48594 3.49201 3.50231 Alpha virt. eigenvalues -- 3.52483 3.53221 3.54000 3.55481 3.55838 Alpha virt. eigenvalues -- 3.56305 3.56397 3.57909 3.59585 3.59689 Alpha virt. eigenvalues -- 3.60537 3.61730 3.62671 3.63293 3.65255 Alpha virt. eigenvalues -- 3.66796 3.67246 3.67377 3.67906 3.69737 Alpha virt. eigenvalues -- 3.70365 3.72558 3.73437 3.74975 3.75612 Alpha virt. eigenvalues -- 3.79163 3.79798 3.80695 3.82713 3.82938 Alpha virt. eigenvalues -- 3.83939 3.84737 3.87082 3.90167 3.90288 Alpha virt. eigenvalues -- 3.91400 3.94493 3.96814 3.98321 4.00618 Alpha virt. eigenvalues -- 4.01445 4.06584 4.06879 4.07145 4.07713 Alpha virt. eigenvalues -- 4.09308 4.10350 4.13545 4.14698 4.16960 Alpha virt. eigenvalues -- 4.19298 4.19448 4.24125 4.27583 4.30039 Alpha virt. eigenvalues -- 4.30373 4.37335 4.44049 4.53979 4.54272 Alpha virt. eigenvalues -- 4.66733 4.68412 4.75271 4.82018 4.82192 Alpha virt. eigenvalues -- 4.87356 5.02641 5.08320 5.30239 5.30455 Alpha virt. eigenvalues -- 5.40626 6.05500 6.81964 6.87962 7.05505 Alpha virt. eigenvalues -- 7.25266 7.29981 23.67187 23.74150 23.91497 Alpha virt. eigenvalues -- 23.94873 23.99787 24.02197 24.02748 24.06471 Alpha virt. eigenvalues -- 24.10597 24.13049 24.14033 24.17242 24.19598 Alpha virt. eigenvalues -- 24.21361 24.33380 50.05767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.738385 0.199329 -0.295657 -0.005035 0.107429 -0.052816 2 C 0.199329 5.940250 0.211816 -0.259299 0.083854 -0.123363 3 C -0.295657 0.211816 6.149778 0.386415 -0.173173 -1.011071 4 C -0.005035 -0.259299 0.386415 8.235920 -0.941071 -0.536735 5 C 0.107429 0.083854 -0.173173 -0.941071 8.173264 -0.091839 6 C -0.052816 -0.123363 -1.011071 -0.536735 -0.091839 7.236837 7 C 0.100876 0.061574 0.152467 -1.910075 0.652490 0.428785 8 C -0.082408 -0.279519 0.147275 0.662794 -1.910128 -0.044843 9 H -0.010676 -0.009402 -0.061993 0.041170 -0.017067 0.039513 10 H 0.000286 0.002624 0.029562 -0.016889 0.014151 -0.069755 11 C -0.003303 0.038434 -0.217868 0.567916 0.313038 -0.678536 12 O -0.000066 -0.003101 0.035857 -0.026393 -0.112249 0.019264 13 C -0.001183 -0.005985 0.051522 -0.069225 0.010638 0.117535 14 H -0.000072 0.000140 0.000675 0.011466 0.005452 -0.007476 15 H -0.000003 -0.000014 -0.001388 0.000730 -0.006107 -0.016844 16 H 0.000055 0.000048 0.000759 0.012299 0.005164 -0.007566 17 H 0.000278 0.003642 0.033520 -0.008611 0.415001 -0.110126 18 H -0.009689 -0.009704 -0.038119 0.449829 -0.089455 0.031457 19 C -0.793184 0.009274 0.101589 0.100007 0.032917 0.006889 20 C 0.251223 -0.764638 -0.111869 -0.013697 0.008000 -0.004392 21 C -1.017528 0.021120 0.104680 0.101005 0.032030 0.005859 22 C -0.183342 0.198120 -0.287031 -0.025547 0.088310 -0.048498 23 H 0.043726 -0.051891 -0.010652 -0.008861 -0.000388 -0.001833 24 H -0.021590 0.020238 0.004631 -0.000325 -0.000372 0.000106 25 C 0.020685 -0.089516 0.021699 -0.014088 -0.005919 0.002515 26 H 0.018038 -0.000938 0.000301 0.000105 0.000017 0.000001 27 H 0.002186 0.002791 -0.000780 -0.000495 -0.000046 -0.000009 28 H -0.004360 -0.001618 0.000244 0.000119 0.000021 -0.000000 29 H -0.014913 0.020447 0.004787 -0.000306 -0.000378 0.000108 30 H 0.461457 -0.052030 -0.010806 -0.008618 -0.000615 -0.001800 7 8 9 10 11 12 1 C 0.100876 -0.082408 -0.010676 0.000286 -0.003303 -0.000066 2 C 0.061574 -0.279519 -0.009402 0.002624 0.038434 -0.003101 3 C 0.152467 0.147275 -0.061993 0.029562 -0.217868 0.035857 4 C -1.910075 0.662794 0.041170 -0.016889 0.567916 -0.026393 5 C 0.652490 -1.910128 -0.017067 0.014151 0.313038 -0.112249 6 C 0.428785 -0.044843 0.039513 -0.069755 -0.678536 0.019264 7 C 9.140483 -2.100504 -0.145815 0.480955 -0.825365 0.114518 8 C -2.100504 9.330262 0.516479 -0.082823 0.319762 0.031526 9 H -0.145815 0.516479 0.561932 -0.005283 0.003418 0.000188 10 H 0.480955 -0.082823 -0.005283 0.529530 -0.022961 0.008089 11 C -0.825365 0.319762 0.003418 -0.022961 6.364618 0.130790 12 O 0.114518 0.031526 0.000188 0.008089 0.130790 8.273778 13 C 0.018673 -0.094743 -0.000237 0.005033 -0.318558 -0.010804 14 H -0.001036 0.002199 -0.000001 0.000006 -0.034255 0.002487 15 H -0.003273 0.002812 -0.000001 -0.000019 -0.029913 0.003798 16 H -0.001396 0.002250 -0.000001 0.000006 -0.034340 0.002494 17 H 0.015403 -0.006902 0.000113 -0.000408 0.005358 0.000179 18 H -0.016711 0.038849 -0.000460 0.000087 -0.001172 0.000022 19 C 0.004984 0.066983 0.001268 -0.000239 -0.003402 0.000052 20 C 0.004507 -0.073775 -0.001974 0.000010 0.001442 -0.000037 21 C 0.004079 0.061440 0.001377 -0.000220 -0.003299 0.000047 22 C 0.098434 -0.061629 -0.009389 0.000260 -0.002378 -0.000091 23 H 0.001202 -0.009360 0.000614 0.000006 -0.000125 0.000000 24 H -0.000302 0.000904 0.000006 0.000000 0.000003 -0.000000 25 C -0.001909 0.005908 -0.000116 -0.000003 0.000113 -0.000001 26 H -0.000010 -0.000170 0.000000 -0.000000 0.000000 0.000000 27 H 0.000042 0.000323 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000008 -0.000192 0.000000 -0.000000 0.000000 0.000000 29 H -0.000306 0.000863 0.000007 0.000000 0.000004 -0.000000 30 H 0.001022 -0.008832 0.000610 0.000006 -0.000114 0.000000 13 14 15 16 17 18 1 C -0.001183 -0.000072 -0.000003 0.000055 0.000278 -0.009689 2 C -0.005985 0.000140 -0.000014 0.000048 0.003642 -0.009704 3 C 0.051522 0.000675 -0.001388 0.000759 0.033520 -0.038119 4 C -0.069225 0.011466 0.000730 0.012299 -0.008611 0.449829 5 C 0.010638 0.005452 -0.006107 0.005164 0.415001 -0.089455 6 C 0.117535 -0.007476 -0.016844 -0.007566 -0.110126 0.031457 7 C 0.018673 -0.001036 -0.003273 -0.001396 0.015403 -0.016711 8 C -0.094743 0.002199 0.002812 0.002250 -0.006902 0.038849 9 H -0.000237 -0.000001 -0.000001 -0.000001 0.000113 -0.000460 10 H 0.005033 0.000006 -0.000019 0.000006 -0.000408 0.000087 11 C -0.318558 -0.034255 -0.029913 -0.034340 0.005358 -0.001172 12 O -0.010804 0.002487 0.003798 0.002494 0.000179 0.000022 13 C 5.619599 0.387184 0.433944 0.387215 -0.018521 0.001383 14 H 0.387184 0.547682 -0.021560 -0.033021 -0.000870 -0.000007 15 H 0.433944 -0.021560 0.508764 -0.021565 0.000116 -0.000002 16 H 0.387215 -0.033021 -0.021565 0.547533 -0.000891 -0.000007 17 H -0.018521 -0.000870 0.000116 -0.000891 0.583738 -0.005951 18 H 0.001383 -0.000007 -0.000002 -0.000007 -0.005951 0.564901 19 C 0.000442 0.000013 -0.000000 -0.000012 -0.000153 0.001057 20 C -0.000485 -0.000000 0.000000 -0.000000 0.000024 -0.002965 21 C 0.000420 -0.000012 -0.000000 0.000014 -0.000146 0.001146 22 C -0.001168 0.000052 -0.000002 -0.000070 0.000210 -0.008369 23 H 0.000003 0.000000 0.000000 -0.000000 0.000007 0.000597 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 25 C -0.000026 -0.000000 0.000000 -0.000000 -0.000003 -0.000205 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 30 H 0.000002 -0.000000 0.000000 0.000000 0.000008 0.000593 19 20 21 22 23 24 1 C -0.793184 0.251223 -1.017528 -0.183342 0.043726 -0.021590 2 C 0.009274 -0.764638 0.021120 0.198120 -0.051891 0.020238 3 C 0.101589 -0.111869 0.104680 -0.287031 -0.010652 0.004631 4 C 0.100007 -0.013697 0.101005 -0.025547 -0.008861 -0.000325 5 C 0.032917 0.008000 0.032030 0.088310 -0.000388 -0.000372 6 C 0.006889 -0.004392 0.005859 -0.048498 -0.001833 0.000106 7 C 0.004984 0.004507 0.004079 0.098434 0.001202 -0.000302 8 C 0.066983 -0.073775 0.061440 -0.061629 -0.009360 0.000904 9 H 0.001268 -0.001974 0.001377 -0.009389 0.000614 0.000006 10 H -0.000239 0.000010 -0.000220 0.000260 0.000006 0.000000 11 C -0.003402 0.001442 -0.003299 -0.002378 -0.000125 0.000003 12 O 0.000052 -0.000037 0.000047 -0.000091 0.000000 -0.000000 13 C 0.000442 -0.000485 0.000420 -0.001168 0.000003 -0.000000 14 H 0.000013 -0.000000 -0.000012 0.000052 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000002 0.000000 0.000000 16 H -0.000012 -0.000000 0.000014 -0.000070 -0.000000 0.000000 17 H -0.000153 0.000024 -0.000146 0.000210 0.000007 0.000000 18 H 0.001057 -0.002965 0.001146 -0.008369 0.000597 0.000008 19 C 7.203643 0.061366 0.447219 -1.027109 -0.018759 0.033368 20 C 0.061366 5.842568 0.068580 0.253326 0.036049 -0.081111 21 C 0.447219 0.068580 7.200508 -0.789217 -0.100773 0.391842 22 C -1.027109 0.253326 -0.789217 7.704641 0.463073 -0.010318 23 H -0.018759 0.036049 -0.100773 0.463073 0.570559 -0.006432 24 H 0.033368 -0.081111 0.391842 -0.010318 -0.006432 0.589398 25 C -0.053472 -0.027055 -0.048380 0.042176 0.003469 -0.005728 26 H 0.006099 -0.096942 -0.000933 -0.005111 0.000022 -0.000115 27 H -0.030686 0.044154 -0.019425 0.001374 0.000008 0.000792 28 H 0.000695 -0.101620 0.001866 0.020958 -0.000052 0.003840 29 H 0.392550 -0.078324 0.034916 -0.021167 0.000101 -0.000470 30 H -0.099642 0.036962 -0.019139 0.043721 -0.000512 0.000102 25 26 27 28 29 30 1 C 0.020685 0.018038 0.002186 -0.004360 -0.014913 0.461457 2 C -0.089516 -0.000938 0.002791 -0.001618 0.020447 -0.052030 3 C 0.021699 0.000301 -0.000780 0.000244 0.004787 -0.010806 4 C -0.014088 0.000105 -0.000495 0.000119 -0.000306 -0.008618 5 C -0.005919 0.000017 -0.000046 0.000021 -0.000378 -0.000615 6 C 0.002515 0.000001 -0.000009 -0.000000 0.000108 -0.001800 7 C -0.001909 -0.000010 0.000042 -0.000008 -0.000306 0.001022 8 C 0.005908 -0.000170 0.000323 -0.000192 0.000863 -0.008832 9 H -0.000116 0.000000 -0.000000 0.000000 0.000007 0.000610 10 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000006 11 C 0.000113 0.000000 -0.000000 0.000000 0.000004 -0.000114 12 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000026 -0.000000 0.000000 -0.000000 -0.000000 0.000002 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H -0.000003 0.000000 -0.000000 0.000000 0.000000 0.000008 18 H -0.000205 -0.000000 0.000001 -0.000000 0.000009 0.000593 19 C -0.053472 0.006099 -0.030686 0.000695 0.392550 -0.099642 20 C -0.027055 -0.096942 0.044154 -0.101620 -0.078324 0.036962 21 C -0.048380 -0.000933 -0.019425 0.001866 0.034916 -0.019139 22 C 0.042176 -0.005111 0.001374 0.020958 -0.021167 0.043721 23 H 0.003469 0.000022 0.000008 -0.000052 0.000101 -0.000512 24 H -0.005728 -0.000115 0.000792 0.003840 -0.000470 0.000102 25 C 5.380798 0.445471 0.356875 0.450439 -0.006775 0.003454 26 H 0.445471 0.565669 -0.032702 -0.025599 0.003472 -0.000047 27 H 0.356875 -0.032702 0.565212 -0.031592 0.000911 0.000006 28 H 0.450439 -0.025599 -0.031592 0.564780 -0.000115 0.000022 29 H -0.006775 0.003472 0.000911 -0.000115 0.589284 -0.006460 30 H 0.003454 -0.000047 0.000006 0.000022 -0.006460 0.570319 Mulliken charges: 1 1 C -0.448128 2 C 0.837316 3 C 0.782832 4 C -0.724505 5 C -0.592969 6 C 0.918633 7 C -0.273781 8 C -0.434800 9 H 0.095720 10 H 0.127987 11 C 0.430694 12 O -0.470349 13 C -0.512656 14 H 0.140954 15 H 0.150527 16 H 0.141032 17 H 0.094984 18 H 0.092878 19 C -0.443756 20 C 0.750675 21 C -0.479075 22 C -0.434220 23 H 0.090199 24 H 0.081525 25 C -0.480405 26 H 0.123372 27 H 0.141061 28 H 0.122172 29 H 0.081755 30 H 0.090329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.357799 2 C 0.837316 3 C 0.782832 4 C -0.631627 5 C -0.497985 6 C 0.918633 7 C -0.145794 8 C -0.339080 11 C 0.430694 12 O -0.470349 13 C -0.080144 19 C -0.362001 20 C 0.750675 21 C -0.397550 22 C -0.344021 25 C -0.093801 Electronic spatial extent (au): = 5572.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9033 Y= 2.4550 Z= -0.0095 Tot= 3.8022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7940 YY= -94.8955 ZZ= -92.4393 XY= -12.8409 XZ= -0.0397 YZ= -0.0391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7511 YY= 0.1474 ZZ= 2.6036 XY= -12.8409 XZ= -0.0397 YZ= -0.0391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.2222 YYY= 0.2489 ZZZ= -0.0969 XYY= -9.2949 XXY= 68.1602 XXZ= -0.0427 XZZ= 6.1787 YZZ= -1.0048 YYZ= -0.0710 XYZ= 0.1048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6894.7186 YYYY= -476.6829 ZZZZ= -356.2662 XXXY= -323.6034 XXXZ= -1.1777 YYYX= 2.1822 YYYZ= -0.1206 ZZZX= 0.5429 ZZZY= -0.0004 XXYY= -1290.4073 XXZZ= -1150.8593 YYZZ= -157.5562 XXYZ= -0.6959 YYXZ= -0.4791 ZZXY= -1.4377 N-N= 9.525013842373D+02 E-N=-3.428086921713D+03 KE= 6.526383605854D+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 0.000032778 0.000301524 0.000073999 2 6 -0.000495158 -0.001533799 0.000255648 3 6 0.001028120 0.000506559 -0.001146833 4 6 -0.000236225 0.000034331 0.000263172 5 6 0.000091284 0.000015562 -0.000065689 6 6 -0.000046238 -0.000002759 -0.000023645 7 6 -0.000011891 -0.000009403 0.000114508 8 6 -0.000403457 -0.000047731 0.000555731 9 1 0.000047171 -0.000002022 -0.000082197 10 1 0.000034739 0.000002904 -0.000061110 11 6 0.000020435 0.000018506 0.000013948 12 8 -0.000005968 -0.000012780 -0.000005685 13 6 0.000007224 -0.000006574 0.000005946 14 1 -0.000005485 -0.000002493 -0.000000601 15 1 0.000000102 -0.000000552 -0.000000443 16 1 -0.000004171 -0.000003451 -0.000003873 17 1 -0.000016244 0.000008300 0.000065153 18 1 -0.000048847 0.000004097 0.000077804 19 6 -0.000053139 -0.000025486 -0.000006016 20 6 0.000019743 -0.000005018 0.000003492 21 6 -0.000017995 0.000032184 -0.000041156 22 6 0.000072593 0.000727664 0.000013738 23 1 0.000001210 -0.000076845 -0.000001239 24 1 -0.000000283 -0.000068085 0.000001787 25 6 -0.000000030 -0.000003669 -0.000011251 26 1 -0.000000234 0.000002451 0.000003295 27 1 -0.000003258 0.000001079 0.000004073 28 1 -0.000004155 0.000000621 -0.000000160 29 1 -0.000000475 0.000066874 -0.000002359 30 1 -0.000002148 0.000078013 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533799 RMS 0.000271008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388565 RMS 0.000081969 Search for a saddle point. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00552 0.00651 0.00661 0.00798 0.00880 Eigenvalues --- 0.01528 0.01675 0.01755 0.01762 0.02112 Eigenvalues --- 0.02143 0.02147 0.02160 0.02162 0.02168 Eigenvalues --- 0.02180 0.02180 0.02180 0.02187 0.02189 Eigenvalues --- 0.02193 0.02196 0.02216 0.07076 0.07164 Eigenvalues --- 0.07189 0.07355 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22959 0.22962 Eigenvalues --- 0.23998 0.23999 0.24995 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.30739 0.31557 Eigenvalues --- 0.32632 0.33296 0.34283 0.34457 0.34458 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35415 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35692 Eigenvalues --- 0.35696 0.42117 0.42321 0.42419 0.42493 Eigenvalues --- 0.45842 0.46011 0.46315 0.46317 0.46666 Eigenvalues --- 0.46683 0.47254 0.47809 0.97117 Eigenvectors required to have negative eigenvalues: D50 D47 D49 D46 D48 1 0.40825 0.40825 0.40825 0.40825 0.40825 D45 D10 D12 D9 D1 1 0.40825 0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=5.520947673D-03 Lambda=-5.29807384D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01429745 RMS(Int)= 0.00009800 Iteration 2 RMS(Cart)= 0.00013819 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63852 -0.00005 0.00000 -0.00011 -0.00011 2.63841 R2 2.62709 0.00004 0.00000 0.00009 0.00009 2.62718 R3 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R4 2.81835 0.00024 0.00000 0.00071 0.00071 2.81906 R5 2.63788 -0.00005 0.00000 -0.00012 -0.00012 2.63776 R6 2.63906 -0.00005 0.00000 -0.00012 -0.00011 2.63895 R7 2.64532 -0.00005 0.00000 -0.00012 -0.00011 2.64521 R8 2.62600 0.00004 0.00000 0.00008 0.00008 2.62608 R9 2.04765 -0.00000 0.00000 -0.00001 -0.00001 2.04764 R10 2.64077 -0.00004 0.00000 -0.00007 -0.00008 2.64069 R11 2.04566 0.00000 0.00000 0.00000 0.00000 2.04567 R12 2.64319 -0.00002 0.00000 -0.00003 -0.00004 2.64315 R13 2.83002 0.00001 0.00000 0.00005 0.00005 2.83007 R14 2.61833 0.00004 0.00000 0.00008 0.00007 2.61841 R15 2.04559 0.00000 0.00000 0.00000 0.00000 2.04560 R16 2.04788 -0.00000 0.00000 -0.00001 -0.00001 2.04788 R17 2.29816 -0.00002 0.00000 -0.00002 -0.00002 2.29814 R18 2.86514 0.00001 0.00000 0.00004 0.00004 2.86518 R19 2.06565 0.00000 0.00000 0.00000 0.00000 2.06566 R20 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R21 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R22 2.63764 -0.00003 0.00000 -0.00005 -0.00005 2.63759 R23 2.05014 0.00000 0.00000 0.00001 0.00001 2.05015 R24 2.63695 -0.00002 0.00000 -0.00003 -0.00003 2.63692 R25 2.84962 0.00001 0.00000 0.00003 0.00003 2.84964 R26 2.62777 0.00004 0.00000 0.00007 0.00007 2.62784 R27 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R29 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R30 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R31 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 A1 2.10760 0.00000 0.00000 -0.00001 -0.00000 2.10760 A2 2.08581 -0.00000 0.00000 0.00001 0.00000 2.08581 A3 2.08977 -0.00000 0.00000 -0.00000 -0.00001 2.08977 A4 2.10884 0.00001 0.00000 0.00012 0.00005 2.10889 A5 2.06342 0.00001 0.00000 0.00009 0.00004 2.06346 A6 2.11085 -0.00002 0.00000 0.00003 -0.00004 2.11081 A7 2.10648 -0.00000 0.00000 0.00010 0.00003 2.10651 A8 2.10867 -0.00001 0.00000 0.00009 0.00002 2.10869 A9 2.06790 0.00002 0.00000 0.00013 0.00008 2.06798 A10 2.10769 -0.00001 0.00000 -0.00006 -0.00005 2.10764 A11 2.08373 -0.00000 0.00000 -0.00000 -0.00001 2.08373 A12 2.09176 0.00001 0.00000 0.00006 0.00006 2.09182 A13 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A14 2.07551 0.00002 0.00000 0.00013 0.00013 2.07565 A15 2.10193 -0.00002 0.00000 -0.00013 -0.00013 2.10180 A16 2.07018 0.00001 0.00000 0.00005 0.00004 2.07022 A17 2.14181 -0.00003 0.00000 -0.00015 -0.00014 2.14167 A18 2.07119 0.00003 0.00000 0.00009 0.00010 2.07129 A19 2.10624 -0.00002 0.00000 -0.00006 -0.00006 2.10618 A20 2.06612 0.00001 0.00000 0.00004 0.00004 2.06616 A21 2.11083 0.00001 0.00000 0.00002 0.00002 2.11084 A22 2.10862 0.00000 0.00000 -0.00001 -0.00000 2.10862 A23 2.08176 -0.00000 0.00000 0.00000 -0.00001 2.08175 A24 2.09280 0.00000 0.00000 0.00002 0.00001 2.09282 A25 2.10601 0.00001 0.00000 0.00004 0.00004 2.10606 A26 2.07640 -0.00002 0.00000 -0.00009 -0.00009 2.07631 A27 2.10077 0.00001 0.00000 0.00005 0.00005 2.10082 A28 1.93636 -0.00000 0.00000 -0.00002 -0.00002 1.93633 A29 1.89713 0.00000 0.00000 0.00004 0.00004 1.89717 A30 1.93638 -0.00000 0.00000 -0.00002 -0.00002 1.93635 A31 1.90952 0.00000 0.00000 0.00003 0.00003 1.90955 A32 1.87467 -0.00000 0.00000 -0.00006 -0.00006 1.87461 A33 1.90956 0.00000 0.00000 0.00003 0.00003 1.90960 A34 2.11589 -0.00000 0.00000 -0.00001 -0.00001 2.11588 A35 2.08162 0.00000 0.00000 0.00001 0.00001 2.08163 A36 2.08567 0.00000 0.00000 0.00001 0.00001 2.08568 A37 2.05595 -0.00001 0.00000 -0.00002 -0.00003 2.05593 A38 2.11296 0.00001 0.00000 0.00003 0.00003 2.11299 A39 2.11410 0.00001 0.00000 0.00003 0.00003 2.11414 A40 2.11577 0.00001 0.00000 0.00003 0.00002 2.11580 A41 2.08565 -0.00000 0.00000 -0.00001 -0.00001 2.08565 A42 2.08176 -0.00000 0.00000 -0.00002 -0.00002 2.08174 A43 2.10772 -0.00000 0.00000 -0.00004 -0.00003 2.10768 A44 2.08589 0.00000 0.00000 0.00004 0.00003 2.08592 A45 2.08955 0.00000 0.00000 0.00003 0.00003 2.08957 A46 1.94440 -0.00000 0.00000 -0.00001 -0.00001 1.94440 A47 1.93789 0.00000 0.00000 0.00002 0.00002 1.93791 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.87336 0.00000 0.00000 0.00004 0.00004 1.87340 A50 1.88646 -0.00000 0.00000 -0.00002 -0.00002 1.88644 A51 1.87421 -0.00000 0.00000 -0.00003 -0.00003 1.87418 D1 3.13248 0.00022 0.00000 0.01216 0.01216 -3.13854 D2 0.00398 -0.00014 0.00000 -0.00858 -0.00858 -0.00460 D3 -0.01216 0.00017 0.00000 0.01017 0.01017 -0.00199 D4 -3.14067 -0.00019 0.00000 -0.01057 -0.01057 3.13195 D5 -0.00313 0.00003 0.00000 0.00193 0.00193 -0.00120 D6 3.13769 -0.00001 0.00000 -0.00007 -0.00007 3.13762 D7 3.14153 0.00008 0.00000 0.00393 0.00393 -3.13773 D8 -0.00084 0.00004 0.00000 0.00192 0.00192 0.00108 D9 -1.55735 -0.00039 0.00000 -0.02338 -0.02338 -1.58073 D10 1.56639 -0.00002 0.00000 -0.00211 -0.00211 1.56428 D11 1.57080 -0.00002 0.00000 -0.00207 -0.00207 1.56872 D12 -1.58865 0.00035 0.00000 0.01920 0.01920 -1.56945 D13 -0.00555 0.00019 0.00000 0.01053 0.01053 0.00498 D14 -3.13853 0.00010 0.00000 0.00605 0.00605 -3.13248 D15 -3.13404 -0.00017 0.00000 -0.01023 -0.01023 3.13891 D16 0.01617 -0.00027 0.00000 -0.01471 -0.01471 0.00146 D17 3.13055 0.00020 0.00000 0.01146 0.01146 -3.14117 D18 -0.00970 0.00016 0.00000 0.01008 0.01008 0.00037 D19 0.00640 -0.00016 0.00000 -0.00932 -0.00932 -0.00292 D20 -3.13386 -0.00020 0.00000 -0.01070 -0.01070 3.13863 D21 -3.13094 -0.00019 0.00000 -0.01099 -0.01099 3.14125 D22 0.01436 -0.00027 0.00000 -0.01505 -0.01505 -0.00069 D23 -0.00681 0.00017 0.00000 0.00981 0.00981 0.00300 D24 3.13849 0.00009 0.00000 0.00576 0.00576 -3.13893 D25 -0.00259 0.00006 0.00000 0.00345 0.00345 0.00086 D26 -3.14118 0.00000 0.00000 0.00049 0.00049 -3.14069 D27 3.13766 0.00010 0.00000 0.00484 0.00484 -3.14069 D28 -0.00093 0.00004 0.00000 0.00188 0.00188 0.00095 D29 -0.00095 0.00003 0.00000 0.00211 0.00211 0.00116 D30 -3.14148 -0.00000 0.00000 -0.00032 -0.00032 3.14139 D31 3.13759 0.00009 0.00000 0.00512 0.00512 -3.14048 D32 -0.00294 0.00006 0.00000 0.00269 0.00269 -0.00025 D33 0.00055 -0.00002 0.00000 -0.00163 -0.00163 -0.00108 D34 -3.14125 -0.00001 0.00000 -0.00124 -0.00124 3.14069 D35 3.14112 0.00001 0.00000 0.00070 0.00070 -3.14136 D36 -0.00067 0.00002 0.00000 0.00108 0.00108 0.00041 D37 -3.14129 0.00001 0.00000 0.00093 0.00093 -3.14036 D38 0.00026 0.00001 0.00000 0.00088 0.00088 0.00114 D39 0.00137 -0.00002 0.00000 -0.00150 -0.00150 -0.00014 D40 -3.14027 -0.00002 0.00000 -0.00155 -0.00155 3.14137 D41 0.00340 -0.00008 0.00000 -0.00443 -0.00443 -0.00103 D42 3.14126 0.00000 0.00000 -0.00035 -0.00035 3.14091 D43 -3.13798 -0.00010 0.00000 -0.00482 -0.00482 3.14039 D44 -0.00012 -0.00001 0.00000 -0.00074 -0.00074 -0.00086 D45 1.04133 -0.00000 0.00000 0.02239 0.02239 1.06373 D46 -3.14149 -0.00000 0.00000 0.02244 0.02244 -3.11905 D47 -1.04106 0.00000 0.00000 0.02250 0.02250 -1.01857 D48 -2.10030 -0.00000 0.00000 0.02235 0.02235 -2.07795 D49 0.00006 -0.00000 0.00000 0.02240 0.02240 0.02246 D50 2.10049 0.00000 0.00000 0.02245 0.02245 2.12294 D51 0.00363 0.00005 0.00000 0.00290 0.00290 0.00652 D52 -3.11854 0.00002 0.00000 0.00055 0.00055 -3.11800 D53 -3.13719 0.00009 0.00000 0.00491 0.00491 -3.13228 D54 0.02383 0.00006 0.00000 0.00255 0.00255 0.02638 D55 -0.00521 -0.00001 0.00000 -0.00093 -0.00093 -0.00614 D56 3.13376 -0.00001 0.00000 -0.00152 -0.00152 3.13224 D57 3.11695 0.00002 0.00000 0.00142 0.00142 3.11837 D58 -0.02727 0.00002 0.00000 0.00083 0.00083 -0.02644 D59 -0.55888 0.00001 0.00000 0.00126 0.00126 -0.55763 D60 1.52817 0.00002 0.00000 0.00132 0.00132 1.52949 D61 -2.66694 0.00002 0.00000 0.00129 0.00129 -2.66565 D62 2.60278 -0.00002 0.00000 -0.00117 -0.00117 2.60161 D63 -1.59335 -0.00001 0.00000 -0.00111 -0.00111 -1.59446 D64 0.49473 -0.00001 0.00000 -0.00114 -0.00114 0.49359 D65 0.00633 -0.00011 0.00000 -0.00590 -0.00590 0.00043 D66 3.13928 -0.00002 0.00000 -0.00141 -0.00141 3.13788 D67 -3.13265 -0.00011 0.00000 -0.00531 -0.00531 -3.13796 D68 0.00031 -0.00001 0.00000 -0.00082 -0.00082 -0.00051 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.067528 0.001800 NO RMS Displacement 0.014297 0.001200 NO Predicted change in Energy=-1.823137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001822 -0.006226 -0.010418 2 6 0 0.005405 -0.017794 1.385701 3 6 0 1.290260 -0.011917 2.143671 4 6 0 1.909556 -1.209929 2.506127 5 6 0 3.106211 -1.206023 3.212647 6 6 0 3.714813 -0.001854 3.576362 7 6 0 3.093705 1.198351 3.215698 8 6 0 1.900505 1.192999 2.511328 9 1 0 1.429682 2.130251 2.238807 10 1 0 3.567981 2.128915 3.500098 11 6 0 5.003238 0.056159 4.337561 12 8 0 5.499738 1.125425 4.636085 13 6 0 5.681970 -1.240945 4.732103 14 1 0 5.946044 -1.828173 3.848762 15 1 0 6.583955 -1.006046 5.292916 16 1 0 5.021027 -1.856155 5.348154 17 1 0 3.560909 -2.152015 3.477595 18 1 0 1.448448 -2.151228 2.231441 19 6 0 -1.200166 -0.008079 -0.715219 20 6 0 -2.428951 -0.022927 -0.053414 21 6 0 -2.416508 -0.027834 1.341921 22 6 0 -1.221004 -0.025579 2.052212 23 1 0 -1.239774 -0.026005 3.136057 24 1 0 -3.355919 -0.030483 1.884496 25 6 0 -3.726173 -0.055361 -0.821610 26 1 0 -3.639286 0.473302 -1.772746 27 1 0 -4.024041 -1.084419 -1.046398 28 1 0 -4.537540 0.402059 -0.252606 29 1 0 -1.177637 0.004851 -1.799799 30 1 0 0.938725 0.009073 -0.549105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396185 0.000000 3 C 2.511894 1.491780 0.000000 4 C 3.381608 2.510445 1.396472 0.000000 5 C 4.635464 3.790068 2.422039 1.389664 0.000000 6 C 5.165112 4.308011 2.816231 2.421528 1.397393 7 C 4.630456 3.790184 2.422066 2.775881 2.404408 8 C 3.378786 2.514848 1.399784 2.402952 2.775046 9 H 3.416541 2.714858 2.148807 3.385047 3.858735 10 H 5.442981 4.665939 3.407502 3.858268 3.379005 11 C 6.630192 5.804936 4.313234 3.811561 2.541111 12 O 7.289567 6.485340 5.022487 4.783305 3.631914 13 C 7.504768 6.702082 5.243816 4.380301 2.990737 14 H 7.320511 6.680968 5.280382 4.298619 2.975965 15 H 8.514544 7.714939 6.239330 5.445894 4.057366 16 H 7.574005 6.651096 5.252480 4.263329 2.941018 17 H 5.428048 4.644624 3.393408 2.135004 1.082520 18 H 3.424946 2.710939 2.146946 1.083567 2.145776 19 C 1.390243 2.422263 3.791503 4.635934 5.950469 20 C 2.427567 2.827926 4.319703 5.175217 6.534897 21 C 2.767669 2.422329 3.792517 4.633310 5.948795 22 C 2.396084 1.395842 2.512966 3.377741 4.633016 23 H 3.381304 2.148089 2.717738 3.422977 4.503986 24 H 3.852435 3.398155 4.653440 5.431643 6.701119 25 C 3.811985 4.335701 5.827468 6.645924 8.017525 26 H 4.070245 4.847756 6.314602 7.206364 8.554297 27 H 4.291154 4.825892 6.290358 6.916919 8.306307 28 H 4.560492 4.847543 6.314806 7.195427 8.545222 29 H 2.141155 3.398163 4.652070 5.435757 6.703893 30 H 1.083996 2.148321 2.715707 3.429712 4.508351 6 7 8 9 10 6 C 0.000000 7 C 1.398694 0.000000 8 C 2.419439 1.385602 0.000000 9 H 3.399521 2.142831 1.083689 0.000000 10 H 2.137184 1.082484 2.152691 2.482575 0.000000 11 C 1.497608 2.491886 3.775512 4.634321 2.656620 12 O 2.362145 2.794962 4.180148 4.829282 2.455431 13 C 2.596304 3.866364 5.015517 5.971888 4.164463 14 H 2.896210 4.206715 5.223275 6.217604 4.629827 15 H 3.490979 4.621260 5.874328 6.762430 4.705133 16 H 2.878172 4.194275 5.204093 6.201389 4.626817 17 H 2.157924 3.392908 3.857427 4.941106 4.280996 18 H 3.400739 3.859444 3.386229 4.281526 4.941815 19 C 6.524931 5.945158 4.633288 4.496090 6.713484 20 C 7.135934 6.532866 5.176926 4.977901 7.295277 21 C 6.525833 5.947858 4.636221 4.500545 6.717395 22 C 5.165838 4.633402 3.382239 3.421776 5.447255 23 H 4.974172 4.503824 3.426020 3.546899 5.281166 24 H 7.270384 6.699238 5.433215 5.262726 7.430583 25 C 8.643685 8.023863 6.657806 6.381684 8.755164 26 H 9.106124 8.410912 7.039925 6.673266 9.082326 27 H 9.079191 8.604581 7.276283 7.132305 9.414613 28 H 9.106342 8.420161 7.050769 6.693394 9.097488 29 H 7.269058 6.695074 5.428855 5.256023 7.424382 30 H 4.972550 4.498007 3.419496 3.537356 5.272833 11 12 13 14 15 11 C 0.000000 12 O 1.216125 0.000000 13 C 1.516186 2.375318 0.000000 14 H 2.162987 3.089144 1.093098 0.000000 15 H 2.130645 2.479944 1.087780 1.780001 0.000000 16 H 2.162997 3.102583 1.093090 1.761991 1.780022 17 H 2.774146 3.980298 2.627306 2.435468 3.707754 18 H 4.684531 5.738616 5.000464 4.790455 6.087487 19 C 8.001058 8.649277 8.863243 8.672426 9.883631 20 C 8.632749 9.283007 9.495883 9.414161 10.525314 21 C 8.002096 8.651501 8.862862 8.913907 9.878036 22 C 6.631040 7.291747 7.503998 7.605492 8.507694 23 H 6.358110 6.999778 7.206524 7.442563 8.174549 24 H 8.712092 9.345053 9.552881 9.675565 10.553205 25 C 10.140616 10.784160 10.989199 10.886093 12.024557 26 H 10.592596 11.181240 11.495109 11.347982 12.515059 27 H 10.572592 11.308244 11.297001 11.131862 12.358099 28 H 10.593192 11.187917 11.488480 11.476092 12.506927 29 H 8.710513 9.341500 9.553636 9.274322 10.562709 30 H 6.356256 6.995375 7.207779 6.913028 8.187081 16 17 18 19 20 16 H 0.000000 17 H 2.391332 0.000000 18 H 4.750188 2.452630 0.000000 19 C 8.881617 6.696566 4.504559 0.000000 20 C 9.382955 7.271827 4.978398 1.395751 0.000000 21 C 8.643471 6.693487 4.498659 2.389917 1.395399 22 C 7.292270 5.424034 3.417086 2.767565 2.427509 23 H 6.887703 5.261476 3.544212 3.851521 3.403950 24 H 9.246796 7.408197 5.263067 3.377320 2.148213 25 C 10.854601 8.716690 6.363213 2.528689 1.507966 26 H 11.451402 9.289844 6.986180 2.701740 2.160384 27 H 11.104014 8.895940 6.467646 3.040142 2.158031 28 H 11.306381 9.274836 6.965760 3.394155 2.160194 29 H 9.642614 7.413284 5.272181 1.084891 2.148586 30 H 7.410933 5.268820 3.557830 2.145400 3.404112 21 22 23 24 25 21 C 0.000000 22 C 1.390593 0.000000 23 H 2.145607 1.084008 0.000000 24 H 1.084845 2.141499 2.458555 0.000000 25 C 2.529199 3.812560 4.673989 2.731431 0.000000 26 H 3.383412 4.552722 5.486648 3.702636 1.091647 27 H 3.066693 4.310399 5.134716 3.185484 1.094631 28 H 2.688141 4.061338 4.747792 2.480025 1.091474 29 H 3.377318 3.852375 4.936343 4.280209 2.730479 30 H 3.851614 3.381195 4.281064 4.936390 4.673295 26 27 28 29 30 26 H 0.000000 27 H 1.761282 0.000000 28 H 1.767133 1.761648 0.000000 29 H 2.505972 3.139449 3.720286 0.000000 30 H 4.761407 5.106082 5.498348 2.458301 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190669 -0.017872 -1.197607 2 6 0 1.474218 -0.007176 0.000691 3 6 0 -0.017434 -0.026676 -0.000187 4 6 0 -0.745903 1.164707 -0.008774 5 6 0 -2.135468 1.148111 -0.009099 6 6 0 -2.833438 -0.062450 0.000202 7 6 0 -2.104301 -1.256009 0.011263 8 6 0 -0.718817 -1.238005 0.011675 9 1 0 -0.166299 -2.170217 0.020944 10 1 0 -2.648781 -2.191556 0.019302 11 6 0 -4.329330 -0.134122 0.000534 12 8 0 -4.898861 -1.208600 0.010086 13 6 0 -5.126194 1.155719 -0.011126 14 1 0 -4.909601 1.740709 -0.908754 15 1 0 -6.185848 0.911251 0.014067 16 1 0 -4.876134 1.777330 0.852539 17 1 0 -2.670332 2.089234 -0.016727 18 1 0 -0.217798 2.110847 -0.015197 19 6 0 3.580833 -0.003313 -1.194934 20 6 0 4.301975 0.023772 -0.000220 21 6 0 3.581493 0.027754 1.194781 22 6 0 2.190984 0.012819 1.198280 23 1 0 1.655853 0.012819 2.140993 24 1 0 4.114260 0.039738 2.139717 25 6 0 5.809232 0.069961 -0.001982 26 1 0 6.223042 -0.459023 -0.862581 27 1 0 6.170617 1.102152 -0.048886 28 1 0 6.222520 -0.379429 0.902759 29 1 0 4.113217 -0.015854 -2.140131 30 1 0 1.655061 -0.042519 -2.139713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328358 0.1970528 0.1936028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4782638954 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.41D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.005041 0.000193 -0.000215 Ang= 0.58 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) = -655.455540042 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0043 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 -0.000043440 -0.000024180 0.000025806 2 6 0.000039202 0.000325364 -0.000201299 3 6 -0.000180918 -0.000126386 0.000449568 4 6 0.000064167 0.000039514 -0.000088283 5 6 0.000038488 -0.000020774 -0.000015860 6 6 -0.000038847 -0.000017152 0.000030693 7 6 0.000013916 -0.000014983 -0.000041783 8 6 0.000021339 0.000028399 -0.000183055 9 1 0.000016318 0.000000344 -0.000027362 10 1 -0.000019204 0.000003430 0.000018855 11 6 0.000045404 0.000010294 -0.000049871 12 8 -0.000002430 -0.000008650 -0.000012933 13 6 -0.000199843 -0.000010505 0.000330083 14 1 -0.000034317 0.000039086 -0.000096842 15 1 0.000064016 0.000001608 -0.000103448 16 1 0.000112308 -0.000032730 -0.000011556 17 1 0.000002964 0.000007492 -0.000001066 18 1 0.000030412 -0.000001850 -0.000042938 19 6 -0.000012688 -0.000039812 -0.000032383 20 6 0.000003088 0.000086395 -0.000024209 21 6 0.000024249 0.000001782 -0.000003675 22 6 0.000050369 -0.000158839 0.000074288 23 1 -0.000001131 -0.000029697 -0.000001377 24 1 0.000006047 0.000012941 0.000005516 25 6 0.000003281 -0.000024892 0.000012744 26 1 0.000007276 -0.000002667 -0.000003978 27 1 -0.000000650 0.000001899 -0.000002675 28 1 -0.000002095 -0.000000863 0.000002896 29 1 -0.000004168 0.000013595 -0.000000056 30 1 -0.000003110 -0.000058167 -0.000005797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449568 RMS 0.000088618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205647 RMS 0.000043025 Search for a saddle point. Step number 2 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00176 0.00656 0.00661 0.00800 0.00877 Eigenvalues --- 0.01535 0.01693 0.01759 0.01957 0.02115 Eigenvalues --- 0.02145 0.02148 0.02160 0.02165 0.02177 Eigenvalues --- 0.02180 0.02180 0.02187 0.02187 0.02192 Eigenvalues --- 0.02194 0.02215 0.02279 0.07076 0.07164 Eigenvalues --- 0.07189 0.07363 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21999 0.22000 0.22959 0.22962 Eigenvalues --- 0.23997 0.23998 0.24990 0.24993 0.24995 Eigenvalues --- 0.25000 0.25000 0.25001 0.30739 0.31557 Eigenvalues --- 0.32632 0.33296 0.34283 0.34457 0.34458 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35415 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35692 Eigenvalues --- 0.35696 0.42117 0.42321 0.42419 0.42492 Eigenvalues --- 0.45842 0.46011 0.46315 0.46317 0.46666 Eigenvalues --- 0.46683 0.47254 0.47809 0.97117 Eigenvectors required to have negative eigenvalues: D48 D50 D49 D45 D47 1 0.44608 0.44555 0.43101 0.36460 0.36407 D46 D37 D39 D10 D9 1 0.34952 -0.09707 -0.07436 -0.05051 -0.04688 RFO step: Lambda0=1.765018523D-03 Lambda=-5.45993004D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305040 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 0.00001 0.00000 0.00001 0.00001 2.63842 R2 2.62718 0.00001 0.00000 0.00003 0.00003 2.62721 R3 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R4 2.81906 0.00002 0.00000 0.00007 0.00007 2.81913 R5 2.63776 -0.00004 0.00000 -0.00009 -0.00009 2.63767 R6 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R7 2.64521 -0.00004 0.00000 -0.00010 -0.00010 2.64511 R8 2.62608 0.00002 0.00000 0.00004 0.00004 2.62613 R9 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R10 2.64069 -0.00001 0.00000 -0.00002 -0.00002 2.64067 R11 2.04567 -0.00001 0.00000 -0.00002 -0.00002 2.04565 R12 2.64315 0.00001 0.00000 0.00004 0.00004 2.64318 R13 2.83007 0.00002 0.00000 0.00005 0.00005 2.83012 R14 2.61841 -0.00001 0.00000 -0.00002 -0.00002 2.61838 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R17 2.29814 -0.00001 0.00000 -0.00001 -0.00001 2.29813 R18 2.86518 0.00001 0.00000 0.00003 0.00003 2.86520 R19 2.06566 0.00005 0.00000 0.00015 0.00015 2.06581 R20 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R21 2.06564 -0.00006 0.00000 -0.00018 -0.00018 2.06547 R22 2.63759 -0.00001 0.00000 -0.00003 -0.00003 2.63756 R23 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R24 2.63692 0.00002 0.00000 0.00005 0.00005 2.63697 R25 2.84964 -0.00001 0.00000 -0.00004 -0.00004 2.84961 R26 2.62784 -0.00001 0.00000 -0.00003 -0.00003 2.62781 R27 2.05006 -0.00000 0.00000 -0.00001 -0.00001 2.05005 R28 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R29 2.06291 0.00000 0.00000 0.00001 0.00001 2.06292 R30 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R31 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A1 2.10760 0.00001 0.00000 0.00005 0.00005 2.10764 A2 2.08581 0.00000 0.00000 0.00002 0.00002 2.08583 A3 2.08977 -0.00001 0.00000 -0.00007 -0.00007 2.08970 A4 2.10889 0.00014 0.00000 0.00060 0.00060 2.10949 A5 2.06346 0.00002 0.00000 0.00009 0.00009 2.06355 A6 2.11081 -0.00016 0.00000 -0.00068 -0.00068 2.11013 A7 2.10651 0.00012 0.00000 0.00052 0.00052 2.10703 A8 2.10869 -0.00014 0.00000 -0.00060 -0.00060 2.10809 A9 2.06798 0.00002 0.00000 0.00010 0.00009 2.06807 A10 2.10764 0.00000 0.00000 0.00003 0.00003 2.10767 A11 2.08373 0.00000 0.00000 0.00002 0.00002 2.08375 A12 2.09182 -0.00001 0.00000 -0.00005 -0.00005 2.09177 A13 2.10574 -0.00002 0.00000 -0.00010 -0.00010 2.10564 A14 2.07565 0.00002 0.00000 0.00009 0.00009 2.07573 A15 2.10180 0.00001 0.00000 0.00001 0.00001 2.10182 A16 2.07022 0.00000 0.00000 0.00002 0.00002 2.07024 A17 2.14167 0.00002 0.00000 0.00007 0.00007 2.14174 A18 2.07129 -0.00002 0.00000 -0.00009 -0.00009 2.07120 A19 2.10618 0.00002 0.00000 0.00008 0.00008 2.10626 A20 2.06616 -0.00000 0.00000 0.00001 0.00001 2.06618 A21 2.11084 -0.00002 0.00000 -0.00010 -0.00010 2.11075 A22 2.10862 -0.00002 0.00000 -0.00012 -0.00012 2.10850 A23 2.08175 0.00001 0.00000 0.00006 0.00006 2.08181 A24 2.09282 0.00001 0.00000 0.00006 0.00006 2.09287 A25 2.10606 -0.00002 0.00000 -0.00008 -0.00009 2.10597 A26 2.07631 0.00003 0.00000 0.00012 0.00011 2.07642 A27 2.10082 -0.00001 0.00000 -0.00004 -0.00005 2.10077 A28 1.93633 -0.00020 0.00000 -0.00165 -0.00165 1.93468 A29 1.89717 -0.00000 0.00000 -0.00002 -0.00002 1.89715 A30 1.93635 0.00021 0.00000 0.00171 0.00171 1.93806 A31 1.90955 0.00001 0.00000 -0.00058 -0.00058 1.90897 A32 1.87461 0.00000 0.00000 0.00002 0.00002 1.87463 A33 1.90960 -0.00001 0.00000 0.00052 0.00052 1.91012 A34 2.11588 -0.00003 0.00000 -0.00011 -0.00011 2.11577 A35 2.08163 0.00002 0.00000 0.00008 0.00008 2.08171 A36 2.08568 0.00001 0.00000 0.00002 0.00003 2.08570 A37 2.05593 0.00000 0.00000 0.00002 0.00002 2.05594 A38 2.11299 -0.00000 0.00000 -0.00002 -0.00002 2.11298 A39 2.11414 -0.00000 0.00000 -0.00002 -0.00002 2.11411 A40 2.11580 0.00002 0.00000 0.00010 0.00010 2.11590 A41 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A42 2.08174 -0.00002 0.00000 -0.00011 -0.00011 2.08163 A43 2.10768 -0.00003 0.00000 -0.00013 -0.00013 2.10755 A44 2.08592 0.00001 0.00000 0.00007 0.00007 2.08599 A45 2.08957 0.00001 0.00000 0.00006 0.00006 2.08963 A46 1.94440 -0.00001 0.00000 -0.00007 -0.00007 1.94433 A47 1.93791 0.00000 0.00000 0.00002 0.00002 1.93793 A48 1.94431 0.00000 0.00000 0.00002 0.00002 1.94433 A49 1.87340 -0.00000 0.00000 -0.00003 -0.00003 1.87337 A50 1.88644 0.00001 0.00000 0.00005 0.00005 1.88649 A51 1.87418 -0.00000 0.00000 0.00001 0.00001 1.87419 D1 -3.13854 0.00000 0.00000 0.00097 0.00097 -3.13757 D2 -0.00460 0.00005 0.00000 0.00226 0.00226 -0.00234 D3 -0.00199 0.00001 0.00000 0.00117 0.00117 -0.00083 D4 3.13195 0.00006 0.00000 0.00245 0.00245 3.13440 D5 -0.00120 -0.00001 0.00000 -0.00022 -0.00022 -0.00141 D6 3.13762 -0.00002 0.00000 -0.00077 -0.00077 3.13685 D7 -3.13773 -0.00001 0.00000 -0.00041 -0.00041 -3.13815 D8 0.00108 -0.00002 0.00000 -0.00097 -0.00097 0.00011 D9 -1.58073 0.00005 0.00000 -0.00100 -0.00100 -1.58173 D10 1.56428 -0.00004 0.00000 -0.00478 -0.00478 1.55950 D11 1.56872 -0.00000 0.00000 -0.00232 -0.00232 1.56640 D12 -1.56945 -0.00009 0.00000 -0.00610 -0.00610 -1.57555 D13 0.00498 -0.00006 0.00000 -0.00269 -0.00269 0.00228 D14 -3.13248 -0.00004 0.00000 -0.00194 -0.00194 -3.13442 D15 3.13891 -0.00001 0.00000 -0.00140 -0.00140 3.13751 D16 0.00146 0.00001 0.00000 -0.00065 -0.00065 0.00081 D17 -3.14117 -0.00001 0.00000 -0.00005 -0.00005 -3.14122 D18 0.00037 -0.00001 0.00000 -0.00033 -0.00033 0.00005 D19 -0.00292 0.00007 0.00000 0.00364 0.00364 0.00073 D20 3.13863 0.00007 0.00000 0.00336 0.00337 -3.14119 D21 3.14125 0.00001 0.00000 0.00025 0.00025 3.14150 D22 -0.00069 0.00003 0.00000 0.00059 0.00059 -0.00010 D23 0.00300 -0.00007 0.00000 -0.00344 -0.00344 -0.00044 D24 -3.13893 -0.00006 0.00000 -0.00311 -0.00311 3.14114 D25 0.00086 -0.00003 0.00000 -0.00108 -0.00108 -0.00022 D26 -3.14069 -0.00002 0.00000 -0.00077 -0.00077 -3.14146 D27 -3.14069 -0.00002 0.00000 -0.00080 -0.00080 -3.14149 D28 0.00095 -0.00001 0.00000 -0.00049 -0.00049 0.00046 D29 0.00116 -0.00003 0.00000 -0.00174 -0.00174 -0.00058 D30 3.14139 0.00002 0.00000 0.00127 0.00127 -3.14053 D31 -3.14048 -0.00004 0.00000 -0.00205 -0.00205 3.14066 D32 -0.00025 0.00001 0.00000 0.00095 0.00095 0.00070 D33 -0.00108 0.00003 0.00000 0.00194 0.00194 0.00086 D34 3.14069 0.00002 0.00000 0.00149 0.00149 -3.14101 D35 -3.14136 -0.00001 0.00000 -0.00094 -0.00094 3.14088 D36 0.00041 -0.00002 0.00000 -0.00139 -0.00139 -0.00098 D37 -3.14036 -0.00007 0.00000 -0.01029 -0.01029 3.13254 D38 0.00114 -0.00003 0.00000 -0.00192 -0.00192 -0.00077 D39 -0.00014 -0.00003 0.00000 -0.00728 -0.00728 -0.00742 D40 3.14137 0.00002 0.00000 0.00109 0.00109 -3.14073 D41 -0.00103 0.00002 0.00000 0.00067 0.00067 -0.00036 D42 3.14091 0.00001 0.00000 0.00033 0.00033 3.14124 D43 3.14039 0.00003 0.00000 0.00114 0.00114 3.14152 D44 -0.00086 0.00002 0.00000 0.00080 0.00080 -0.00006 D45 1.06373 -0.00003 0.00000 0.00248 0.00248 1.06620 D46 -3.11905 -0.00015 0.00000 0.00072 0.00072 -3.11832 D47 -1.01857 -0.00003 0.00000 0.00241 0.00241 -1.01615 D48 -2.07795 0.00001 0.00000 0.01082 0.01082 -2.06713 D49 0.02246 -0.00010 0.00000 0.00907 0.00907 0.03153 D50 2.12294 0.00001 0.00000 0.01076 0.01076 2.13370 D51 0.00652 -0.00003 0.00000 -0.00140 -0.00140 0.00512 D52 -3.11800 -0.00000 0.00000 0.00017 0.00017 -3.11782 D53 -3.13228 -0.00002 0.00000 -0.00084 -0.00084 -3.13313 D54 0.02638 0.00001 0.00000 0.00073 0.00073 0.02711 D55 -0.00614 0.00001 0.00000 0.00096 0.00096 -0.00519 D56 3.13224 0.00002 0.00000 0.00103 0.00103 3.13327 D57 3.11837 -0.00001 0.00000 -0.00062 -0.00062 3.11775 D58 -0.02644 -0.00001 0.00000 -0.00054 -0.00054 -0.02698 D59 -0.55763 -0.00001 0.00000 -0.00062 -0.00062 -0.55825 D60 1.52949 -0.00001 0.00000 -0.00069 -0.00069 1.52880 D61 -2.66565 -0.00001 0.00000 -0.00066 -0.00066 -2.66630 D62 2.60161 0.00002 0.00000 0.00100 0.00100 2.60261 D63 -1.59446 0.00001 0.00000 0.00094 0.00094 -1.59352 D64 0.49359 0.00001 0.00000 0.00097 0.00097 0.49456 D65 0.00043 0.00003 0.00000 0.00111 0.00111 0.00154 D66 3.13788 0.00001 0.00000 0.00035 0.00035 3.13823 D67 -3.13796 0.00003 0.00000 0.00103 0.00103 -3.13692 D68 -0.00051 0.00001 0.00000 0.00028 0.00028 -0.00023 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017218 0.001800 NO RMS Displacement 0.003049 0.001200 NO Predicted change in Energy=-1.043534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002039 -0.005400 -0.010236 2 6 0 0.005154 -0.018914 1.385872 3 6 0 1.289560 -0.013200 2.144678 4 6 0 1.909390 -1.210919 2.507196 5 6 0 3.105642 -1.206483 3.214438 6 6 0 3.713855 -0.001980 3.577658 7 6 0 3.093891 1.197917 3.213940 8 6 0 1.901000 1.192038 2.509077 9 1 0 1.431252 2.129061 2.233928 10 1 0 3.568588 2.128749 3.496754 11 6 0 5.002649 0.056867 4.338222 12 8 0 5.504116 1.126491 4.626973 13 6 0 5.681100 -1.239733 4.734953 14 1 0 5.946169 -1.826345 3.851400 15 1 0 6.583005 -1.004069 5.295573 16 1 0 5.020702 -1.855875 5.350491 17 1 0 3.560449 -2.152222 3.480070 18 1 0 1.448914 -2.152445 2.232231 19 6 0 -1.200348 -0.005954 -0.715130 20 6 0 -2.429097 -0.021654 -0.053307 21 6 0 -2.416606 -0.030492 1.342034 22 6 0 -1.221163 -0.030075 2.052404 23 1 0 -1.239946 -0.033890 3.136241 24 1 0 -3.355993 -0.034870 1.884632 25 6 0 -3.726318 -0.052899 -0.821514 26 1 0 -3.639522 0.477665 -1.771604 27 1 0 -4.023927 -1.081575 -1.048379 28 1 0 -4.537803 0.403175 -0.251588 29 1 0 -1.177835 0.009210 -1.799681 30 1 0 0.938515 0.010213 -0.548902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396192 0.000000 3 C 2.512358 1.491817 0.000000 4 C 3.382942 2.510848 1.396473 0.000000 5 C 4.636680 3.790383 2.422078 1.389687 0.000000 6 C 5.165352 4.307979 2.816161 2.421470 1.397383 7 C 4.629046 3.789830 2.421928 2.775792 2.404428 8 C 3.376737 2.514404 1.399730 2.402973 2.775176 9 H 3.412700 2.714176 2.148797 3.385079 3.858864 10 H 5.440859 4.665441 3.407348 3.858179 3.379022 11 C 6.630224 5.804918 4.313186 3.811587 2.541177 12 O 7.287155 6.485004 5.022267 4.783200 3.631901 13 C 7.505895 6.702470 5.243999 4.380586 2.990996 14 H 7.321833 6.681414 5.280568 4.298979 2.976330 15 H 8.515383 7.715207 6.239432 5.446147 4.057604 16 H 7.575590 6.651943 5.253009 4.263867 2.941409 17 H 5.429769 4.645082 3.393467 2.135072 1.082512 18 H 3.426912 2.711591 2.146958 1.083566 2.145768 19 C 1.390259 2.422315 3.791859 4.637434 5.951833 20 C 2.427494 2.827865 4.319678 5.176194 6.535695 21 C 2.767562 2.422184 3.792124 4.633061 5.948451 22 C 2.396113 1.395794 2.512475 3.376624 4.632008 23 H 3.381352 2.148089 2.716988 3.420440 4.501691 24 H 3.852324 3.397988 4.652877 5.430924 6.700283 25 C 3.811914 4.335619 5.827427 6.646994 8.018438 26 H 4.070264 4.847670 6.314591 7.207625 8.555361 27 H 4.290860 4.825797 6.290484 6.918315 8.307705 28 H 4.560520 4.847463 6.314557 7.196005 8.545560 29 H 2.141221 3.398236 4.652582 5.437726 6.705779 30 H 1.083995 2.148339 2.716460 3.431252 4.509935 6 7 8 9 10 6 C 0.000000 7 C 1.398713 0.000000 8 C 2.419502 1.385589 0.000000 9 H 3.399592 2.142854 1.083689 0.000000 10 H 2.137207 1.082483 2.152622 2.482526 0.000000 11 C 1.497635 2.491859 3.775528 4.634319 2.656557 12 O 2.362106 2.794807 4.179979 4.829082 2.455236 13 C 2.596423 3.866428 5.015695 5.972027 4.164434 14 H 2.895939 4.205710 5.222629 6.216585 4.628329 15 H 3.491050 4.621239 5.874404 6.762450 4.704998 16 H 2.878838 4.195604 5.205377 6.202969 4.628412 17 H 2.157914 3.392923 3.857547 4.941228 4.281011 18 H 3.400681 3.859356 3.386236 4.281543 4.941726 19 C 6.525139 5.943685 4.631312 4.492277 6.711160 20 C 7.135836 6.531895 5.175770 4.975873 7.293791 21 C 6.525441 5.947992 4.636625 4.501684 6.717715 22 C 5.165423 4.634309 3.383787 3.424927 5.448705 23 H 4.973531 4.506166 3.429545 3.553565 5.284787 24 H 7.269813 6.699839 5.434263 5.265199 7.431690 25 C 8.643581 8.022761 6.656532 6.379437 8.753439 26 H 9.105867 8.409118 7.037893 6.669643 9.079566 27 H 9.079593 8.603882 7.275271 7.130267 9.413325 28 H 9.105885 8.419280 7.049948 6.692242 9.096222 29 H 7.269425 6.693062 5.426206 5.250820 7.421132 30 H 4.973043 4.496140 3.416771 3.532202 5.269992 11 12 13 14 15 11 C 0.000000 12 O 1.216118 0.000000 13 C 1.516200 2.375290 0.000000 14 H 2.161877 3.084828 1.093180 0.000000 15 H 2.130641 2.479983 1.087780 1.779701 0.000000 16 H 2.164162 3.106715 1.092997 1.761998 1.780275 17 H 2.774246 3.980350 2.627647 2.436338 3.708120 18 H 4.684580 5.738543 5.000805 4.790965 6.087834 19 C 8.001093 8.646984 8.864533 8.674083 9.884602 20 C 8.632644 9.282194 9.496654 9.415345 10.525855 21 C 8.001882 8.652587 8.862675 8.913922 9.877820 22 C 6.630864 7.293519 7.503371 7.604842 8.507164 23 H 6.357907 7.003652 7.204916 7.440739 8.173281 24 H 8.711798 9.347231 9.552229 9.675111 10.552609 25 C 10.140503 10.783223 10.990106 10.887527 12.025208 26 H 10.592175 11.178948 11.496031 11.349542 12.515613 27 H 10.573107 11.307908 11.298650 11.133972 12.359561 28 H 10.592758 11.187658 11.488722 11.476887 12.506946 29 H 8.710598 9.338023 9.555433 9.276606 10.564091 30 H 6.356363 6.991457 7.209272 6.914637 8.188219 16 17 18 19 20 16 H 0.000000 17 H 2.391367 0.000000 18 H 4.750701 2.452688 0.000000 19 C 8.883435 6.698608 4.506989 0.000000 20 C 9.384290 7.273151 4.980253 1.395736 0.000000 21 C 8.643685 6.693140 4.498598 2.389940 1.395425 22 C 7.291899 5.422688 3.415568 2.767718 2.427590 23 H 6.886090 5.258263 3.540547 3.851676 3.404033 24 H 9.246473 7.407143 5.262327 3.377337 2.148237 25 C 10.856092 8.718243 6.365256 2.528646 1.507947 26 H 11.452909 9.291714 6.988588 2.701776 2.160322 27 H 11.106322 8.898083 6.470020 3.039838 2.158028 28 H 11.307149 9.275614 6.967162 3.394240 2.160194 29 H 9.644966 7.416124 5.275309 1.084891 2.148588 30 H 7.412784 5.270984 3.559817 2.145373 3.404032 21 22 23 24 25 21 C 0.000000 22 C 1.390579 0.000000 23 H 2.145627 1.084006 0.000000 24 H 1.084841 2.141418 2.458492 0.000000 25 C 2.529188 3.812576 4.673995 2.731427 0.000000 26 H 3.383562 4.552944 5.486947 3.702856 1.091652 27 H 3.066322 4.309988 5.134125 3.185009 1.094628 28 H 2.688341 4.061550 4.748081 2.480322 1.091479 29 H 3.377352 3.852530 4.936501 4.280243 2.730464 30 H 3.851510 3.381216 4.281111 4.936286 4.673218 26 27 28 29 30 26 H 0.000000 27 H 1.761264 0.000000 28 H 1.767175 1.761654 0.000000 29 H 2.506021 3.139189 3.720374 0.000000 30 H 4.761505 5.105615 5.498443 2.458330 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190448 -0.033185 -1.197127 2 6 0 1.474244 -0.006110 0.001067 3 6 0 -0.017448 -0.025477 0.001655 4 6 0 -0.746437 1.165397 -0.021372 5 6 0 -2.136018 1.148250 -0.020394 6 6 0 -2.833366 -0.062460 0.003415 7 6 0 -2.103631 -1.255522 0.025513 8 6 0 -0.718166 -1.236965 0.024851 9 1 0 -0.165213 -2.168799 0.042442 10 1 0 -2.647638 -2.191207 0.043362 11 6 0 -4.329242 -0.135006 0.004179 12 8 0 -4.898047 -1.209839 0.015863 13 6 0 -5.127008 1.154105 -0.020846 14 1 0 -4.911346 1.727598 -0.926184 15 1 0 -6.186477 0.909168 0.007383 16 1 0 -4.877016 1.787010 0.834477 17 1 0 -2.671347 2.088951 -0.038731 18 1 0 -0.218764 2.111618 -0.039870 19 6 0 3.580642 -0.019863 -1.194973 20 6 0 4.301963 0.022497 -0.000828 21 6 0 3.581630 0.044802 1.194092 22 6 0 2.191118 0.031717 1.198106 23 1 0 1.656151 0.046462 2.140794 24 1 0 4.114530 0.069921 2.138691 25 6 0 5.809235 0.067509 -0.003425 26 1 0 6.222458 -0.473694 -0.856683 27 1 0 6.171420 1.098660 -0.064757 28 1 0 6.222329 -0.369572 0.907421 29 1 0 4.112865 -0.046022 -2.139982 30 1 0 1.654648 -0.069518 -2.138745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2329188 0.1970557 0.1936042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4808910458 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.005737 -0.000007 -0.000030 Ang= 0.66 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) = -655.455539741 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0043 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 -0.000001992 0.000053535 0.000026346 2 6 0.000029765 0.000073571 -0.000080271 3 6 0.000014589 -0.000110045 0.000004660 4 6 -0.000024973 0.000023413 0.000036803 5 6 -0.000019681 0.000005522 0.000037756 6 6 -0.000079623 0.000000087 0.000120846 7 6 -0.000015034 0.000003888 0.000044717 8 6 0.000010323 0.000022817 -0.000043670 9 1 -0.000002746 -0.000002969 0.000010098 10 1 0.000003256 -0.000000458 -0.000001740 11 6 0.000478459 0.000004450 -0.000814401 12 8 -0.000179689 -0.000000410 0.000318254 13 6 -0.000279904 -0.000005181 0.000454571 14 1 -0.000045614 0.000044134 -0.000070113 15 1 0.000049306 0.000001181 -0.000076828 16 1 0.000083120 -0.000038989 0.000011125 17 1 -0.000002551 -0.000000230 0.000005647 18 1 0.000007167 -0.000001716 -0.000013246 19 6 -0.000000913 0.000017812 0.000006330 20 6 -0.000000422 -0.000042531 0.000009728 21 6 -0.000011520 -0.000010887 -0.000002310 22 6 -0.000007499 -0.000037350 0.000020804 23 1 -0.000001810 -0.000000178 -0.000004399 24 1 -0.000005569 0.000001892 -0.000002410 25 6 -0.000002447 0.000017505 0.000002238 26 1 -0.000002572 0.000000661 -0.000002450 27 1 0.000004570 0.000000503 0.000002444 28 1 -0.000001566 0.000000834 -0.000002270 29 1 0.000002987 -0.000010746 0.000002391 30 1 0.000002583 -0.000010116 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814401 RMS 0.000124758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222713 RMS 0.000041013 Search for a saddle point. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00654 0.00661 0.00730 0.00845 0.01526 Eigenvalues --- 0.01633 0.01756 0.01955 0.01987 0.02133 Eigenvalues --- 0.02142 0.02155 0.02164 0.02173 0.02178 Eigenvalues --- 0.02180 0.02183 0.02187 0.02191 0.02194 Eigenvalues --- 0.02213 0.02217 0.02598 0.07076 0.07164 Eigenvalues --- 0.07189 0.07360 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.22000 0.22003 0.22959 0.22962 Eigenvalues --- 0.23997 0.23998 0.24986 0.24993 0.24995 Eigenvalues --- 0.24999 0.25000 0.25001 0.30739 0.31557 Eigenvalues --- 0.32632 0.33295 0.34283 0.34457 0.34459 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35692 Eigenvalues --- 0.35696 0.42117 0.42322 0.42419 0.42492 Eigenvalues --- 0.45842 0.46012 0.46317 0.46320 0.46666 Eigenvalues --- 0.46683 0.47254 0.47809 0.97117 Eigenvectors required to have negative eigenvalues: D45 D47 D46 D48 D50 1 0.44610 0.44520 0.40117 0.26832 0.26742 D38 D49 D40 D10 D12 1 -0.25206 0.22339 -0.20423 -0.18083 -0.16698 RFO step: Lambda0=7.605794330D-07 Lambda=-7.82152518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293022 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 -0.00003 0.00000 -0.00002 -0.00002 2.63840 R2 2.62721 0.00000 0.00000 -0.00000 -0.00000 2.62720 R3 2.04845 0.00000 0.00000 0.00000 0.00000 2.04846 R4 2.81913 0.00001 0.00000 -0.00000 -0.00000 2.81912 R5 2.63767 0.00003 0.00000 0.00003 0.00003 2.63770 R6 2.63895 -0.00002 0.00000 -0.00001 -0.00001 2.63894 R7 2.64511 0.00002 0.00000 0.00003 0.00003 2.64514 R8 2.62613 0.00000 0.00000 -0.00001 -0.00001 2.62612 R9 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R10 2.64067 0.00000 0.00000 0.00000 0.00000 2.64067 R11 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R12 2.64318 -0.00001 0.00000 -0.00001 -0.00001 2.64318 R13 2.83012 0.00000 0.00000 -0.00001 -0.00001 2.83011 R14 2.61838 0.00000 0.00000 0.00001 0.00001 2.61839 R15 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R16 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R17 2.29813 0.00000 0.00000 0.00000 0.00000 2.29813 R18 2.86520 -0.00000 0.00000 -0.00001 -0.00001 2.86520 R19 2.06581 0.00002 0.00000 -0.00001 -0.00001 2.06580 R20 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R21 2.06547 -0.00002 0.00000 0.00001 0.00001 2.06548 R22 2.63756 0.00001 0.00000 0.00001 0.00001 2.63757 R23 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63697 -0.00001 0.00000 -0.00001 -0.00001 2.63696 R25 2.84961 0.00000 0.00000 0.00001 0.00001 2.84961 R26 2.62781 0.00001 0.00000 0.00001 0.00001 2.62782 R27 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R29 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R30 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R31 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A1 2.10764 -0.00001 0.00000 -0.00002 -0.00002 2.10763 A2 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A3 2.08970 0.00000 0.00000 0.00002 0.00002 2.08971 A4 2.10949 0.00003 0.00000 -0.00006 -0.00006 2.10943 A5 2.06355 0.00000 0.00000 -0.00001 -0.00001 2.06354 A6 2.11013 -0.00003 0.00000 0.00007 0.00007 2.11021 A7 2.10703 0.00005 0.00000 -0.00003 -0.00003 2.10700 A8 2.10809 -0.00005 0.00000 0.00004 0.00004 2.10813 A9 2.06807 0.00000 0.00000 -0.00001 -0.00001 2.06806 A10 2.10767 -0.00000 0.00000 -0.00001 -0.00001 2.10766 A11 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 A12 2.09177 0.00000 0.00000 0.00001 0.00001 2.09178 A13 2.10564 0.00001 0.00000 0.00002 0.00002 2.10566 A14 2.07573 -0.00000 0.00000 -0.00002 -0.00002 2.07572 A15 2.10182 -0.00000 0.00000 -0.00001 -0.00001 2.10181 A16 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 A17 2.14174 -0.00001 0.00000 -0.00002 -0.00002 2.14173 A18 2.07120 0.00000 0.00000 0.00002 0.00002 2.07122 A19 2.10626 -0.00001 0.00000 -0.00002 -0.00002 2.10624 A20 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A21 2.11075 0.00001 0.00000 0.00002 0.00002 2.11077 A22 2.10850 0.00000 0.00000 0.00002 0.00002 2.10852 A23 2.08181 0.00000 0.00000 -0.00001 -0.00001 2.08181 A24 2.09287 -0.00000 0.00000 -0.00001 -0.00001 2.09286 A25 2.10597 0.00001 0.00000 0.00004 0.00003 2.10600 A26 2.07642 -0.00001 0.00000 -0.00001 -0.00002 2.07640 A27 2.10077 -0.00000 0.00000 0.00002 0.00001 2.10078 A28 1.93468 -0.00018 0.00000 -0.00012 -0.00012 1.93456 A29 1.89715 0.00000 0.00000 0.00000 0.00000 1.89716 A30 1.93806 0.00017 0.00000 0.00011 0.00011 1.93817 A31 1.90897 0.00002 0.00000 -0.00003 -0.00003 1.90894 A32 1.87463 0.00000 0.00000 0.00000 0.00000 1.87464 A33 1.91012 -0.00002 0.00000 0.00003 0.00003 1.91015 A34 2.11577 0.00001 0.00000 0.00003 0.00003 2.11580 A35 2.08171 -0.00001 0.00000 -0.00002 -0.00002 2.08169 A36 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A37 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 A38 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A39 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A40 2.11590 -0.00001 0.00000 -0.00003 -0.00003 2.11587 A41 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A42 2.08163 0.00001 0.00000 0.00003 0.00003 2.08166 A43 2.10755 0.00000 0.00000 0.00003 0.00003 2.10758 A44 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 A45 2.08963 -0.00000 0.00000 -0.00002 -0.00002 2.08962 A46 1.94433 0.00000 0.00000 0.00002 0.00002 1.94435 A47 1.93793 -0.00001 0.00000 -0.00002 -0.00002 1.93791 A48 1.94433 0.00000 0.00000 0.00000 0.00000 1.94434 A49 1.87337 0.00000 0.00000 0.00000 0.00000 1.87337 A50 1.88649 -0.00000 0.00000 -0.00001 -0.00001 1.88648 A51 1.87419 0.00000 0.00000 0.00000 0.00000 1.87419 D1 -3.13757 -0.00001 0.00000 -0.00036 -0.00036 -3.13793 D2 -0.00234 -0.00000 0.00000 0.00004 0.00004 -0.00230 D3 -0.00083 -0.00000 0.00000 -0.00023 -0.00023 -0.00106 D4 3.13440 0.00001 0.00000 0.00017 0.00017 3.13457 D5 -0.00141 0.00000 0.00000 -0.00002 -0.00002 -0.00143 D6 3.13685 0.00001 0.00000 0.00010 0.00010 3.13694 D7 -3.13815 -0.00001 0.00000 -0.00015 -0.00015 -3.13829 D8 0.00011 -0.00000 0.00000 -0.00003 -0.00003 0.00008 D9 -1.58173 -0.00004 0.00000 -0.00148 -0.00148 -1.58321 D10 1.55950 -0.00003 0.00000 -0.00162 -0.00162 1.55788 D11 1.56640 -0.00005 0.00000 -0.00189 -0.00189 1.56451 D12 -1.57555 -0.00004 0.00000 -0.00203 -0.00203 -1.57759 D13 0.00228 0.00000 0.00000 -0.00003 -0.00003 0.00225 D14 -3.13442 -0.00000 0.00000 -0.00007 -0.00007 -3.13449 D15 3.13751 0.00001 0.00000 0.00036 0.00036 3.13787 D16 0.00081 0.00001 0.00000 0.00033 0.00033 0.00113 D17 -3.14122 -0.00000 0.00000 -0.00019 -0.00019 -3.14141 D18 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D19 0.00073 -0.00001 0.00000 -0.00004 -0.00004 0.00068 D20 -3.14119 -0.00000 0.00000 0.00005 0.00005 -3.14114 D21 3.14150 0.00001 0.00000 0.00024 0.00024 -3.14144 D22 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00014 D23 -0.00044 0.00001 0.00000 0.00009 0.00009 -0.00035 D24 3.14114 0.00001 0.00000 0.00009 0.00009 3.14123 D25 -0.00022 -0.00001 0.00000 -0.00014 -0.00014 -0.00036 D26 -3.14146 0.00000 0.00000 0.00006 0.00006 -3.14140 D27 -3.14149 -0.00002 0.00000 -0.00024 -0.00024 3.14146 D28 0.00046 -0.00000 0.00000 -0.00004 -0.00004 0.00043 D29 -0.00058 0.00002 0.00000 0.00027 0.00027 -0.00030 D30 -3.14053 0.00002 0.00000 0.00025 0.00025 -3.14029 D31 3.14066 0.00001 0.00000 0.00007 0.00007 3.14073 D32 0.00070 0.00000 0.00000 0.00004 0.00004 0.00074 D33 0.00086 -0.00002 0.00000 -0.00022 -0.00022 0.00064 D34 -3.14101 -0.00001 0.00000 -0.00007 -0.00007 -3.14108 D35 3.14088 -0.00001 0.00000 -0.00020 -0.00020 3.14069 D36 -0.00098 -0.00000 0.00000 -0.00005 -0.00005 -0.00103 D37 3.13254 0.00012 0.00000 0.00277 0.00277 3.13531 D38 -0.00077 -0.00012 0.00000 -0.00491 -0.00491 -0.00568 D39 -0.00742 0.00011 0.00000 0.00275 0.00275 -0.00467 D40 -3.14073 -0.00013 0.00000 -0.00494 -0.00494 3.13752 D41 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D42 3.14124 0.00000 0.00000 0.00005 0.00005 3.14129 D43 3.14152 -0.00001 0.00000 -0.00011 -0.00011 3.14141 D44 -0.00006 -0.00001 0.00000 -0.00011 -0.00011 -0.00017 D45 1.06620 0.00011 0.00000 -0.00390 -0.00390 1.06230 D46 -3.11832 0.00002 0.00000 -0.00401 -0.00401 -3.12233 D47 -1.01615 0.00011 0.00000 -0.00390 -0.00390 -1.02005 D48 -2.06713 -0.00013 0.00000 -0.01156 -0.01156 -2.07869 D49 0.03153 -0.00022 0.00000 -0.01167 -0.01167 0.01986 D50 2.13370 -0.00013 0.00000 -0.01156 -0.01156 2.12214 D51 0.00512 0.00000 0.00000 -0.00001 -0.00001 0.00512 D52 -3.11782 -0.00001 0.00000 -0.00004 -0.00004 -3.11786 D53 -3.13313 -0.00001 0.00000 -0.00012 -0.00012 -3.13325 D54 0.02711 -0.00001 0.00000 -0.00016 -0.00016 0.02695 D55 -0.00519 -0.00000 0.00000 0.00002 0.00002 -0.00517 D56 3.13327 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D57 3.11775 0.00001 0.00000 0.00005 0.00005 3.11780 D58 -0.02698 0.00000 0.00000 0.00003 0.00003 -0.02695 D59 -0.55825 0.00000 0.00000 0.00008 0.00008 -0.55817 D60 1.52880 0.00000 0.00000 0.00008 0.00008 1.52888 D61 -2.66630 0.00000 0.00000 0.00007 0.00007 -2.66623 D62 2.60261 -0.00000 0.00000 0.00004 0.00004 2.60266 D63 -1.59352 -0.00000 0.00000 0.00005 0.00005 -1.59348 D64 0.49456 -0.00000 0.00000 0.00004 0.00004 0.49460 D65 0.00154 -0.00000 0.00000 0.00001 0.00001 0.00154 D66 3.13823 0.00000 0.00000 0.00004 0.00004 3.13827 D67 -3.13692 0.00000 0.00000 0.00003 0.00003 -3.13690 D68 -0.00023 0.00001 0.00000 0.00006 0.00006 -0.00017 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016306 0.001800 NO RMS Displacement 0.002930 0.001200 NO Predicted change in Energy=-3.530425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002174 -0.003093 -0.010500 2 6 0 0.005358 -0.018415 1.385576 3 6 0 1.289984 -0.012828 2.144007 4 6 0 1.909786 -1.210623 2.506290 5 6 0 3.106356 -1.206333 3.212990 6 6 0 3.715023 -0.001918 3.575746 7 6 0 3.095014 1.198066 3.212411 8 6 0 1.901769 1.192333 2.508138 9 1 0 1.432004 2.129419 2.233237 10 1 0 3.570028 2.128828 3.494922 11 6 0 5.004329 0.056716 4.335450 12 8 0 5.504747 1.126253 4.626342 13 6 0 5.679472 -1.240005 4.737382 14 1 0 5.938934 -1.832790 3.856293 15 1 0 6.584437 -1.004358 5.293057 16 1 0 5.019226 -1.850065 5.359120 17 1 0 3.561158 -2.152137 3.478405 18 1 0 1.449084 -2.152089 2.231496 19 6 0 -1.200655 -0.003959 -0.715096 20 6 0 -2.429245 -0.021805 -0.053022 21 6 0 -2.416435 -0.032480 1.342296 22 6 0 -1.220812 -0.031753 2.052372 23 1 0 -1.239337 -0.037064 3.136205 24 1 0 -3.355699 -0.038542 1.885094 25 6 0 -3.726610 -0.053328 -0.820983 26 1 0 -3.640562 0.478541 -1.770412 27 1 0 -4.023250 -1.082006 -1.049094 28 1 0 -4.538416 0.401216 -0.250294 29 1 0 -1.178403 0.012548 -1.799632 30 1 0 0.938239 0.014064 -0.549366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396180 0.000000 3 C 2.512304 1.491815 0.000000 4 C 3.383483 2.510818 1.396466 0.000000 5 C 4.636986 3.790354 2.422062 1.389684 0.000000 6 C 5.165144 4.307985 2.816169 2.421484 1.397385 7 C 4.628446 3.789871 2.421959 2.775816 2.404426 8 C 3.376030 2.514445 1.399745 2.402971 2.775148 9 H 3.411573 2.714229 2.148803 3.385072 3.858835 10 H 5.440009 4.665498 3.407384 3.858203 3.379021 11 C 6.629927 5.804922 4.313191 3.811584 2.541164 12 O 7.287105 6.485068 5.022322 4.783237 3.631914 13 C 7.506892 6.702421 5.243964 4.380544 2.990958 14 H 7.320973 6.678602 5.277965 4.294605 2.971495 15 H 8.515497 7.715230 6.239461 5.446189 4.057650 16 H 7.580144 6.654537 5.255438 4.268037 2.946071 17 H 5.430303 4.645042 3.393448 2.135061 1.082513 18 H 3.427956 2.711547 2.146952 1.083567 2.145772 19 C 1.390257 2.422292 3.791812 4.637695 5.951967 20 C 2.427516 2.827874 4.319686 5.175960 6.535505 21 C 2.767594 2.422221 3.792185 4.632396 5.947995 22 C 2.396109 1.395811 2.512539 3.375859 4.631529 23 H 3.381343 2.148096 2.717077 3.419212 4.500904 24 H 3.852359 3.398034 4.652964 5.430009 6.699642 25 C 3.811933 4.335633 5.827437 6.646732 8.018216 26 H 4.070274 4.847676 6.314618 7.207623 8.555349 27 H 4.290896 4.825819 6.290429 6.917964 8.307353 28 H 4.560533 4.847479 6.314615 7.195561 8.545238 29 H 2.141204 3.398205 4.652512 5.438201 6.706058 30 H 1.083996 2.148330 2.716378 3.432317 4.510590 6 7 8 9 10 6 C 0.000000 7 C 1.398708 0.000000 8 C 2.419486 1.385593 0.000000 9 H 3.399574 2.142849 1.083687 0.000000 10 H 2.137203 1.082483 2.152639 2.482538 0.000000 11 C 1.497631 2.491863 3.775523 4.634318 2.656568 12 O 2.362125 2.794847 4.180025 4.829133 2.455281 13 C 2.596404 3.866413 5.015659 5.971996 4.164432 14 H 2.894232 4.205776 5.221838 6.216576 4.629981 15 H 3.491071 4.621237 5.874403 6.762442 4.704977 16 H 2.880454 4.195480 5.206037 6.202870 4.626770 17 H 2.157914 3.392920 3.857522 4.941200 4.281007 18 H 3.400695 3.859381 3.386239 4.281542 4.941751 19 C 6.524969 5.943312 4.630917 4.491644 6.710623 20 C 7.135852 6.532119 5.176037 4.976343 7.294135 21 C 6.525643 5.948751 4.637482 4.503117 6.718838 22 C 5.165659 4.635137 3.384763 3.426486 5.449882 23 H 4.973944 4.507544 3.431098 3.555990 5.286753 24 H 7.270128 6.700946 5.435459 5.267197 7.433354 25 C 8.643597 8.023018 6.656829 6.379964 8.753843 26 H 9.105870 8.409175 7.037963 6.669747 9.079637 27 H 9.079461 8.604002 7.275464 7.130691 9.413577 28 H 9.106062 8.419891 7.050589 6.693320 9.097151 29 H 7.269148 6.692393 5.425517 5.249705 7.420145 30 H 4.972658 4.494942 3.415412 3.530072 5.268283 11 12 13 14 15 11 C 0.000000 12 O 1.216119 0.000000 13 C 1.516197 2.375297 0.000000 14 H 2.161785 3.088273 1.093176 0.000000 15 H 2.130641 2.479867 1.087780 1.779681 0.000000 16 H 2.164240 3.103411 1.093003 1.762002 1.780301 17 H 2.774221 3.980344 2.627596 2.428703 3.708177 18 H 4.684572 5.738573 5.000755 4.785465 6.087881 19 C 8.000846 8.647009 8.865296 8.672713 9.884653 20 C 8.632664 9.282388 9.496487 9.412164 10.525799 21 C 8.002166 8.652904 8.861627 8.909180 9.877690 22 C 6.631188 7.293795 7.502204 7.599989 8.507051 23 H 6.358487 7.004034 7.202829 7.434429 8.173072 24 H 8.712256 9.347658 9.550570 9.669289 10.552409 25 C 10.140524 10.783447 10.989905 10.884215 12.025125 26 H 10.592150 11.179207 11.496426 11.347634 12.515678 27 H 10.572947 11.307950 11.298278 11.129763 12.359286 28 H 10.593004 11.188047 11.488070 11.472999 12.506888 29 H 8.710187 9.337986 9.556772 9.276381 10.564186 30 H 6.355811 6.991274 7.211219 6.915754 8.188445 16 17 18 19 20 16 H 0.000000 17 H 2.398812 0.000000 18 H 4.755961 2.452680 0.000000 19 C 8.887696 6.698880 4.507548 0.000000 20 C 9.386881 7.272842 4.979816 1.395741 0.000000 21 C 8.644509 6.692348 4.497294 2.389937 1.395418 22 C 7.292388 5.421885 3.414126 2.767681 2.427569 23 H 6.884616 5.256937 3.538281 3.851637 3.404010 24 H 9.246072 7.406000 5.260515 3.377336 2.148230 25 C 10.858710 8.717873 6.364765 2.528655 1.507950 26 H 11.456202 9.291680 6.988560 2.701785 2.160338 27 H 11.109523 8.897566 6.469451 3.039866 2.158018 28 H 11.308506 9.275016 6.966262 3.394239 2.160201 29 H 9.650268 7.416669 5.276300 1.084890 2.148589 30 H 7.418870 5.272103 3.561794 2.145382 3.404056 21 22 23 24 25 21 C 0.000000 22 C 1.390583 0.000000 23 H 2.145621 1.084004 0.000000 24 H 1.084843 2.141442 2.458510 0.000000 25 C 2.529184 3.812566 4.673984 2.731418 0.000000 26 H 3.383575 4.552940 5.486950 3.702870 1.091652 27 H 3.066286 4.309963 5.134083 3.184949 1.094628 28 H 2.688353 4.061555 4.748093 2.480340 1.091479 29 H 3.377346 3.852492 4.936462 4.280238 2.730468 30 H 3.851544 3.381219 4.281108 4.936322 4.673236 26 27 28 29 30 26 H 0.000000 27 H 1.761266 0.000000 28 H 1.767168 1.761654 0.000000 29 H 2.506039 3.139190 3.720377 0.000000 30 H 4.761524 5.105632 5.498463 2.458321 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190655 -0.042028 -1.196760 2 6 0 1.474245 -0.006562 0.001079 3 6 0 -0.017447 -0.025797 0.001444 4 6 0 -0.746287 1.165012 -0.028264 5 6 0 -2.135867 1.148013 -0.027724 6 6 0 -2.833377 -0.062471 0.002156 7 6 0 -2.103804 -1.255480 0.031113 8 6 0 -0.718333 -1.237067 0.030941 9 1 0 -0.165497 -2.168854 0.053836 10 1 0 -2.647936 -2.190989 0.053720 11 6 0 -4.329260 -0.134809 0.002421 12 8 0 -4.898258 -1.209419 0.022427 13 6 0 -5.126815 1.154410 -0.023474 14 1 0 -4.907695 1.729233 -0.927132 15 1 0 -6.186405 0.909527 0.000364 16 1 0 -4.879984 1.786012 0.833736 17 1 0 -2.671076 2.088665 -0.051377 18 1 0 -0.218498 2.111059 -0.051737 19 6 0 3.580843 -0.028384 -1.194441 20 6 0 4.301967 0.022677 -0.000512 21 6 0 3.581439 0.053384 1.194097 22 6 0 2.190926 0.040014 1.197945 23 1 0 1.655792 0.061434 2.140409 24 1 0 4.114185 0.085375 2.138577 25 6 0 5.809235 0.067946 -0.003186 26 1 0 6.222712 -0.479221 -0.852508 27 1 0 6.171223 1.098708 -0.071775 28 1 0 6.222265 -0.362578 0.910805 29 1 0 4.113227 -0.061079 -2.139155 30 1 0 1.655023 -0.085076 -2.138191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2329003 0.1970561 0.1936026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4800583703 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= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002806 0.000011 0.000008 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.455544157 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0043 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 -0.000006978 0.000062447 0.000021948 2 6 0.000019079 0.000050803 -0.000071250 3 6 0.000020326 -0.000085328 0.000005635 4 6 -0.000041290 0.000021306 0.000067682 5 6 0.000000789 0.000001342 0.000012751 6 6 0.000051614 -0.000002661 -0.000102202 7 6 -0.000003666 0.000000884 0.000015426 8 6 0.000000663 0.000019363 -0.000038983 9 1 -0.000004279 -0.000002001 0.000010453 10 1 0.000001199 0.000000216 -0.000001650 11 6 -0.000038517 0.000006322 0.000073143 12 8 -0.000007692 -0.000003099 0.000012788 13 6 -0.000034337 -0.000000808 0.000052263 14 1 -0.000007461 -0.000030697 -0.000021290 15 1 0.000029044 0.000001805 -0.000048408 16 1 0.000019156 0.000029641 -0.000002349 17 1 0.000001565 0.000000610 0.000001784 18 1 0.000005848 -0.000001519 -0.000008644 19 6 -0.000004435 0.000014992 -0.000000879 20 6 0.000002376 -0.000035212 0.000002071 21 6 -0.000003373 -0.000005187 -0.000000224 22 6 0.000001722 -0.000044927 0.000023992 23 1 -0.000001262 0.000000372 -0.000002918 24 1 -0.000002485 0.000001923 -0.000001139 25 6 -0.000000901 0.000013589 0.000002105 26 1 -0.000000607 0.000000148 -0.000001716 27 1 0.000002823 0.000000379 0.000001002 28 1 -0.000001236 0.000000588 -0.000001097 29 1 0.000001620 -0.000007502 0.000001188 30 1 0.000000695 -0.000007787 -0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102202 RMS 0.000026664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055908 RMS 0.000014353 Search for a saddle point. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00442 -0.00037 0.00661 0.00906 0.01541 Eigenvalues --- 0.01752 0.01758 0.01899 0.02084 0.02135 Eigenvalues --- 0.02152 0.02161 0.02169 0.02173 0.02179 Eigenvalues --- 0.02180 0.02184 0.02187 0.02193 0.02194 Eigenvalues --- 0.02212 0.02251 0.02842 0.07076 0.07164 Eigenvalues --- 0.07189 0.07357 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16176 0.22000 0.22003 0.22959 0.22962 Eigenvalues --- 0.23995 0.23998 0.24878 0.24993 0.24995 Eigenvalues --- 0.25000 0.25000 0.25001 0.30739 0.31557 Eigenvalues --- 0.32632 0.33295 0.34283 0.34438 0.34458 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35692 Eigenvalues --- 0.35696 0.42117 0.42321 0.42419 0.42492 Eigenvalues --- 0.45842 0.46011 0.46316 0.46318 0.46665 Eigenvalues --- 0.46682 0.47254 0.47809 0.97117 Eigenvectors required to have negative eigenvalues: D45 D47 D46 D48 D50 1 0.43358 0.43267 0.41970 0.31264 0.31173 D49 D9 D11 D10 D12 1 0.29875 0.21187 0.18872 0.16585 0.14269 RFO step: Lambda0=2.957578310D-06 Lambda=-3.81511867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15622272 RMS(Int)= 0.01961206 Iteration 2 RMS(Cart)= 0.06800569 RMS(Int)= 0.00126872 Iteration 3 RMS(Cart)= 0.00203262 RMS(Int)= 0.00003427 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00003426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00002 0.00000 -0.00198 -0.00198 2.63642 R2 2.62720 0.00000 0.00000 0.00028 0.00029 2.62749 R3 2.04846 0.00000 0.00000 0.00015 0.00015 2.04861 R4 2.81912 0.00001 0.00000 0.00125 0.00125 2.82037 R5 2.63770 0.00001 0.00000 0.00114 0.00113 2.63883 R6 2.63894 -0.00002 0.00000 -0.00145 -0.00146 2.63747 R7 2.64514 0.00001 0.00000 0.00060 0.00059 2.64573 R8 2.62612 0.00000 0.00000 0.00046 0.00045 2.62658 R9 2.04764 0.00000 0.00000 0.00013 0.00013 2.04778 R10 2.64067 -0.00000 0.00000 -0.00030 -0.00029 2.64038 R11 2.04565 0.00000 0.00000 0.00001 0.00001 2.04567 R12 2.64318 -0.00000 0.00000 -0.00015 -0.00014 2.64304 R13 2.83011 -0.00000 0.00000 0.00012 0.00012 2.83024 R14 2.61839 0.00000 0.00000 0.00014 0.00014 2.61854 R15 2.04560 0.00000 0.00000 0.00003 0.00003 2.04562 R16 2.04787 -0.00000 0.00000 -0.00032 -0.00032 2.04756 R17 2.29813 -0.00000 0.00000 -0.00012 -0.00012 2.29801 R18 2.86520 -0.00000 0.00000 -0.00017 -0.00017 2.86503 R19 2.06580 0.00003 0.00000 0.00381 0.00381 2.06962 R20 2.05561 -0.00000 0.00000 0.00002 0.00002 2.05562 R21 2.06548 -0.00003 0.00000 -0.00364 -0.00364 2.06184 R22 2.63757 0.00000 0.00000 0.00014 0.00014 2.63771 R23 2.05014 -0.00000 0.00000 -0.00017 -0.00017 2.04997 R24 2.63696 -0.00000 0.00000 -0.00020 -0.00020 2.63676 R25 2.84961 -0.00000 0.00000 -0.00013 -0.00013 2.84948 R26 2.62782 0.00000 0.00000 0.00019 0.00018 2.62800 R27 2.05006 0.00000 0.00000 0.00020 0.00020 2.05026 R28 2.04847 -0.00000 0.00000 -0.00036 -0.00036 2.04811 R29 2.06292 0.00000 0.00000 0.00021 0.00021 2.06313 R30 2.06855 -0.00000 0.00000 -0.00021 -0.00021 2.06834 R31 2.06260 0.00000 0.00000 0.00012 0.00012 2.06271 A1 2.10763 -0.00000 0.00000 -0.00056 -0.00061 2.10702 A2 2.08583 0.00000 0.00000 0.00063 0.00060 2.08644 A3 2.08971 0.00000 0.00000 -0.00000 -0.00003 2.08969 A4 2.10943 0.00004 0.00000 0.00740 0.00740 2.11683 A5 2.06354 0.00000 0.00000 0.00095 0.00092 2.06445 A6 2.11021 -0.00004 0.00000 -0.00831 -0.00830 2.10190 A7 2.10700 0.00005 0.00000 0.00895 0.00895 2.11595 A8 2.10813 -0.00005 0.00000 -0.00998 -0.00999 2.09814 A9 2.06806 0.00001 0.00000 0.00103 0.00098 2.06904 A10 2.10766 -0.00000 0.00000 -0.00053 -0.00056 2.10710 A11 2.08375 0.00000 0.00000 0.00064 0.00064 2.08439 A12 2.09178 0.00000 0.00000 -0.00011 -0.00011 2.09167 A13 2.10566 0.00000 0.00000 -0.00016 -0.00018 2.10548 A14 2.07572 0.00000 0.00000 0.00067 0.00066 2.07638 A15 2.10181 -0.00000 0.00000 -0.00051 -0.00052 2.10129 A16 2.07024 0.00000 0.00000 0.00069 0.00067 2.07091 A17 2.14173 -0.00001 0.00000 -0.00083 -0.00086 2.14087 A18 2.07122 0.00000 0.00000 0.00012 0.00009 2.07130 A19 2.10624 -0.00000 0.00000 -0.00049 -0.00049 2.10575 A20 2.06618 0.00000 0.00000 0.00030 0.00030 2.06648 A21 2.11077 0.00000 0.00000 0.00019 0.00019 2.11096 A22 2.10852 -0.00000 0.00000 -0.00055 -0.00056 2.10796 A23 2.08181 0.00000 0.00000 0.00043 0.00043 2.08224 A24 2.09286 0.00000 0.00000 0.00012 0.00013 2.09299 A25 2.10600 0.00001 0.00000 0.00086 0.00082 2.10683 A26 2.07640 -0.00001 0.00000 -0.00096 -0.00100 2.07540 A27 2.10078 0.00000 0.00000 0.00011 0.00008 2.10086 A28 1.93456 0.00001 0.00000 -0.01932 -0.01936 1.91519 A29 1.89716 -0.00000 0.00000 -0.00028 -0.00046 1.89670 A30 1.93817 -0.00001 0.00000 0.01919 0.01915 1.95732 A31 1.90894 -0.00002 0.00000 -0.01206 -0.01224 1.89671 A32 1.87464 -0.00000 0.00000 0.00022 0.00030 1.87494 A33 1.91015 0.00002 0.00000 0.01218 0.01201 1.92216 A34 2.11580 0.00000 0.00000 0.00026 0.00024 2.11604 A35 2.08169 -0.00000 0.00000 -0.00046 -0.00045 2.08123 A36 2.08570 0.00000 0.00000 0.00020 0.00021 2.08590 A37 2.05594 0.00000 0.00000 0.00034 0.00032 2.05626 A38 2.11298 -0.00000 0.00000 -0.00006 -0.00006 2.11292 A39 2.11411 -0.00000 0.00000 -0.00038 -0.00037 2.11374 A40 2.11587 -0.00000 0.00000 -0.00050 -0.00053 2.11535 A41 2.08565 0.00000 0.00000 -0.00021 -0.00019 2.08545 A42 2.08166 0.00000 0.00000 0.00070 0.00071 2.08237 A43 2.10758 -0.00000 0.00000 -0.00040 -0.00043 2.10715 A44 2.08598 0.00000 0.00000 0.00057 0.00058 2.08656 A45 2.08962 -0.00000 0.00000 -0.00017 -0.00015 2.08946 A46 1.94435 0.00000 0.00000 0.00028 0.00028 1.94463 A47 1.93791 -0.00000 0.00000 -0.00131 -0.00131 1.93660 A48 1.94434 0.00000 0.00000 0.00091 0.00091 1.94525 A49 1.87337 0.00000 0.00000 -0.00021 -0.00021 1.87316 A50 1.88648 -0.00000 0.00000 0.00003 0.00003 1.88651 A51 1.87419 0.00000 0.00000 0.00030 0.00030 1.87449 D1 -3.13793 -0.00001 0.00000 0.00885 0.00883 -3.12910 D2 -0.00230 -0.00000 0.00000 0.01415 0.01415 0.01184 D3 -0.00106 0.00000 0.00000 0.02367 0.02366 0.02260 D4 3.13457 0.00001 0.00000 0.02897 0.02898 -3.11964 D5 -0.00143 0.00000 0.00000 0.00059 0.00059 -0.00085 D6 3.13694 0.00000 0.00000 0.00008 0.00008 3.13702 D7 -3.13829 -0.00001 0.00000 -0.01427 -0.01427 3.13062 D8 0.00008 -0.00000 0.00000 -0.01478 -0.01478 -0.01470 D9 -1.58321 -0.00005 0.00000 -0.29762 -0.29762 -1.88082 D10 1.55788 -0.00004 0.00000 -0.30821 -0.30821 1.24967 D11 1.56451 -0.00006 0.00000 -0.30309 -0.30309 1.26143 D12 -1.57759 -0.00005 0.00000 -0.31368 -0.31368 -1.89127 D13 0.00225 0.00000 0.00000 -0.01742 -0.01742 -0.01517 D14 -3.13449 0.00000 0.00000 -0.01696 -0.01696 3.13173 D15 3.13787 0.00001 0.00000 -0.01207 -0.01209 3.12578 D16 0.00113 0.00001 0.00000 -0.01161 -0.01163 -0.01050 D17 -3.14141 -0.00000 0.00000 0.00819 0.00813 -3.13327 D18 -0.00005 0.00001 0.00000 0.01637 0.01633 0.01628 D19 0.00068 -0.00001 0.00000 0.01855 0.01855 0.01924 D20 -3.14114 -0.00000 0.00000 0.02673 0.02675 -3.11439 D21 -3.14144 0.00000 0.00000 -0.00132 -0.00137 3.14037 D22 0.00014 0.00000 0.00000 -0.00334 -0.00339 -0.00325 D23 -0.00035 0.00001 0.00000 -0.01168 -0.01168 -0.01203 D24 3.14123 0.00001 0.00000 -0.01370 -0.01370 3.12754 D25 -0.00036 0.00000 0.00000 -0.01382 -0.01382 -0.01419 D26 -3.14140 0.00000 0.00000 -0.00455 -0.00455 3.13724 D27 3.14146 -0.00001 0.00000 -0.02204 -0.02205 3.11941 D28 0.00043 -0.00001 0.00000 -0.01277 -0.01278 -0.01235 D29 -0.00030 0.00001 0.00000 0.00180 0.00180 0.00150 D30 -3.14029 -0.00001 0.00000 0.01569 0.01569 -3.12460 D31 3.14073 0.00001 0.00000 -0.00761 -0.00760 3.13312 D32 0.00074 -0.00001 0.00000 0.00628 0.00628 0.00702 D33 0.00064 -0.00001 0.00000 0.00507 0.00507 0.00571 D34 -3.14108 -0.00001 0.00000 0.00474 0.00474 -3.13635 D35 3.14069 0.00001 0.00000 -0.00826 -0.00825 3.13243 D36 -0.00103 0.00001 0.00000 -0.00858 -0.00859 -0.00962 D37 3.13531 -0.00001 0.00000 -0.15354 -0.15354 2.98178 D38 -0.00568 0.00001 0.00000 -0.16938 -0.16938 -0.17506 D39 -0.00467 -0.00002 0.00000 -0.13965 -0.13965 -0.14432 D40 3.13752 0.00000 0.00000 -0.15548 -0.15549 2.98203 D41 -0.00032 -0.00000 0.00000 -0.00003 -0.00005 -0.00036 D42 3.14129 -0.00000 0.00000 0.00200 0.00198 -3.13991 D43 3.14141 -0.00000 0.00000 0.00030 0.00030 -3.14148 D44 -0.00017 -0.00000 0.00000 0.00234 0.00233 0.00215 D45 1.06230 -0.00004 0.00000 0.13479 0.13468 1.19698 D46 -3.12233 -0.00005 0.00000 0.10788 0.10788 -3.01445 D47 -1.02005 -0.00004 0.00000 0.13464 0.13474 -0.88531 D48 -2.07869 -0.00001 0.00000 0.11900 0.11890 -1.95979 D49 0.01986 -0.00003 0.00000 0.09209 0.09209 0.11196 D50 2.12214 -0.00001 0.00000 0.11886 0.11896 2.24110 D51 0.00512 0.00000 0.00000 -0.01203 -0.01203 -0.00691 D52 -3.11786 -0.00001 0.00000 -0.00622 -0.00622 -3.12409 D53 -3.13325 -0.00000 0.00000 -0.01151 -0.01152 3.13842 D54 0.02695 -0.00001 0.00000 -0.00571 -0.00571 0.02125 D55 -0.00517 -0.00000 0.00000 0.00873 0.00873 0.00356 D56 3.13326 -0.00000 0.00000 0.00568 0.00568 3.13894 D57 3.11780 0.00000 0.00000 0.00292 0.00292 3.12072 D58 -0.02695 0.00000 0.00000 -0.00012 -0.00013 -0.02708 D59 -0.55817 0.00000 0.00000 0.00642 0.00642 -0.55175 D60 1.52888 0.00000 0.00000 0.00546 0.00546 1.53435 D61 -2.66623 0.00000 0.00000 0.00557 0.00557 -2.66066 D62 2.60266 -0.00000 0.00000 0.01242 0.01241 2.61507 D63 -1.59348 -0.00000 0.00000 0.01146 0.01145 -1.58202 D64 0.49460 -0.00000 0.00000 0.01156 0.01156 0.50616 D65 0.00154 -0.00000 0.00000 0.00607 0.00606 0.00760 D66 3.13827 0.00000 0.00000 0.00562 0.00560 -3.13931 D67 -3.13690 0.00000 0.00000 0.00911 0.00911 -3.12779 D68 -0.00017 0.00000 0.00000 0.00866 0.00865 0.00848 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.844537 0.001800 NO RMS Displacement 0.216645 0.001200 NO Predicted change in Energy=-1.484629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025401 0.208212 -0.017813 2 6 0 0.021824 -0.036899 1.354806 3 6 0 1.316257 -0.038614 2.097723 4 6 0 1.881293 -1.226420 2.564422 5 6 0 3.082429 -1.214772 3.263724 6 6 0 3.757600 -0.014371 3.499167 7 6 0 3.199317 1.174551 3.018574 8 6 0 1.997506 1.162469 2.328949 9 1 0 1.576490 2.090369 1.960489 10 1 0 3.728331 2.101584 3.199004 11 6 0 5.064298 0.048492 4.228333 12 8 0 5.702576 1.082692 4.271023 13 6 0 5.571726 -1.195024 4.931731 14 1 0 5.849010 -1.952018 4.190434 15 1 0 6.455649 -0.932506 5.508834 16 1 0 4.815733 -1.636728 5.582749 17 1 0 3.492981 -2.152342 3.616226 18 1 0 1.378902 -2.166914 2.371180 19 6 0 -1.239319 0.221636 -0.695649 20 6 0 -2.443485 -0.009422 -0.028639 21 6 0 -2.390058 -0.263407 1.342322 22 6 0 -1.178546 -0.282002 2.024877 23 1 0 -1.164784 -0.483974 3.089617 24 1 0 -3.310070 -0.444228 1.888214 25 6 0 -3.755585 -0.016102 -0.771638 26 1 0 -3.736517 0.670064 -1.620613 27 1 0 -3.978489 -1.013428 -1.163584 28 1 0 -4.583912 0.271829 -0.121692 29 1 0 -1.248573 0.419008 -1.762301 30 1 0 0.896172 0.380659 -0.562042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395132 0.000000 3 C 2.517233 1.492476 0.000000 4 C 3.515905 2.517092 1.395692 0.000000 5 C 4.738352 3.794556 2.421212 1.389924 0.000000 6 C 5.170086 4.307529 2.815100 2.421433 1.397230 7 C 4.533461 3.785789 2.421911 2.776347 2.404709 8 C 3.241921 2.508138 1.400059 2.403277 2.775272 9 H 3.165794 2.703536 2.149215 3.385074 3.858786 10 H 5.293702 4.659653 3.407546 3.858738 3.379289 11 C 6.630257 5.804394 4.312180 3.811236 2.540494 12 O 7.208922 6.482958 5.021987 4.779821 3.627417 13 C 7.602295 6.703510 5.241936 4.384568 2.996537 14 H 7.542191 6.757555 5.346625 4.348929 3.009367 15 H 8.593550 7.710523 6.232823 5.447999 4.061873 16 H 7.629330 6.589120 5.190925 4.229609 2.925793 17 H 5.581888 4.651671 3.392908 2.135688 1.082520 18 H 3.649737 2.722433 2.146710 1.083637 2.145976 19 C 1.390409 2.421093 3.794947 4.739530 6.034684 20 C 2.427882 2.827088 4.319483 5.187365 6.544330 21 C 2.768392 2.422527 3.789187 4.545917 5.877499 22 C 2.396380 1.396410 2.507706 3.247406 4.534392 23 H 3.381337 2.148833 2.708830 3.178936 4.313142 24 H 3.853267 3.398818 4.648798 5.293329 6.584058 25 C 3.812196 4.334861 5.827291 6.660973 8.029906 26 H 4.068741 4.845415 6.313380 7.257476 8.596940 27 H 4.293262 4.826843 6.294500 6.948413 8.336556 28 H 4.560138 4.846459 6.311432 7.159527 8.511393 29 H 2.140986 3.396781 4.656990 5.587846 6.832843 30 H 1.084076 2.147824 2.725181 3.650745 4.686321 6 7 8 9 10 6 C 0.000000 7 C 1.398637 0.000000 8 C 2.419151 1.385669 0.000000 9 H 3.399220 2.142857 1.083520 0.000000 10 H 2.137339 1.082497 2.152833 2.482834 0.000000 11 C 1.497697 2.491923 3.775423 4.634348 2.656975 12 O 2.362676 2.800602 4.183965 4.835139 2.466781 13 C 2.595618 3.860489 5.010718 5.965232 4.155487 14 H 2.933653 4.262577 5.291430 6.290308 4.681015 15 H 3.487292 4.609207 5.863074 6.747942 4.688207 16 H 2.844820 4.134136 5.134698 6.124109 4.565048 17 H 2.157463 3.392881 3.857655 4.941154 4.280812 18 H 3.400588 3.859847 3.386628 4.281608 4.942184 19 C 6.528505 5.865577 4.528840 4.298374 6.586355 20 C 7.134346 6.521390 5.162747 4.952369 7.277729 21 C 6.519793 6.009880 4.717762 4.653590 6.817268 22 C 5.158556 4.719605 3.502323 3.636278 5.580099 23 H 4.961665 4.669168 3.645472 3.926418 5.535309 24 H 7.261674 6.802227 5.562921 5.505259 7.598580 25 C 8.642206 8.009621 6.640838 6.350809 8.732674 26 H 9.101779 8.359567 6.980009 6.562744 9.000106 27 H 9.087708 8.590612 7.255676 7.088808 9.387788 28 H 9.097986 8.441258 7.079120 6.752268 9.136105 29 H 7.275481 6.573534 5.275234 4.963225 7.226008 30 H 4.983697 4.330769 3.190923 3.122356 5.012801 11 12 13 14 15 11 C 0.000000 12 O 1.216055 0.000000 13 C 1.516108 2.375214 0.000000 14 H 2.149244 3.039309 1.095193 0.000000 15 H 2.130235 2.481999 1.087789 1.773583 0.000000 16 H 2.176280 3.146801 1.091079 1.762274 1.786258 17 H 2.772613 3.971966 2.639733 2.433252 3.721206 18 H 4.683928 5.732669 5.008070 4.830914 6.094424 19 C 8.000698 8.578995 8.947886 8.879357 9.951894 20 C 8.630873 9.275674 9.500238 9.504721 10.521896 21 C 7.999610 8.710913 8.783039 8.879493 9.800718 22 C 6.628541 7.365962 7.406050 7.540897 8.416773 23 H 6.354656 7.142183 7.019938 7.249844 8.007796 24 H 8.709132 9.446537 9.418757 9.563597 10.426725 25 C 10.138749 10.774627 10.996227 10.982630 12.023038 26 H 10.585408 11.134546 11.534953 11.511989 12.541033 27 H 10.581704 11.298305 11.331039 11.230592 12.385434 28 H 10.585866 11.214512 11.437907 11.505902 12.450910 29 H 8.710759 9.228215 9.691834 9.562034 10.679469 30 H 6.358562 6.852218 7.384113 7.249690 8.335930 16 17 18 19 20 16 H 0.000000 17 H 2.425436 0.000000 18 H 4.733611 2.453504 0.000000 19 C 8.918265 6.828082 4.686757 0.000000 20 C 9.318371 7.288263 5.002454 1.395817 0.000000 21 C 8.472937 6.583985 4.345912 2.390145 1.395312 22 C 7.101064 5.277663 3.195835 2.767419 2.427200 23 H 6.581118 4.975494 3.133492 3.851193 3.403499 24 H 9.005571 7.223931 5.018702 3.377534 2.148105 25 C 10.792226 8.738340 6.392672 2.528615 1.507879 26 H 11.417122 9.362483 7.081692 2.700490 2.160558 27 H 11.101345 8.942403 6.521252 3.040954 2.156935 28 H 11.159595 9.224144 6.907751 3.393855 2.160830 29 H 9.744312 7.617265 5.538618 1.084798 2.148709 30 H 7.562490 5.533302 3.914965 2.145567 3.404408 21 22 23 24 25 21 C 0.000000 22 C 1.390679 0.000000 23 H 2.145458 1.083815 0.000000 24 H 1.084951 2.142052 2.459107 0.000000 25 C 2.528765 3.812129 4.673377 2.730676 0.000000 26 H 3.385750 4.554036 5.489252 3.706126 1.091763 27 H 3.060263 4.305921 5.127084 3.175571 1.094517 28 H 2.691246 4.063373 4.751230 2.484982 1.091540 29 H 3.377478 3.852147 4.935941 4.280328 2.730539 30 H 3.852367 3.381675 4.281325 4.937274 4.673350 26 27 28 29 30 26 H 0.000000 27 H 1.761128 0.000000 28 H 1.767324 1.761807 0.000000 29 H 2.504589 3.140506 3.719912 0.000000 30 H 4.760896 5.105649 5.498825 2.458053 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.202498 -0.797996 -0.895878 2 6 0 1.474451 0.000998 -0.013863 3 6 0 -0.017951 -0.012528 -0.007559 4 6 0 -0.753581 1.064685 -0.503960 5 6 0 -2.143222 1.045094 -0.483923 6 6 0 -2.832503 -0.061547 0.018561 7 6 0 -2.095785 -1.147574 0.502273 8 6 0 -0.710389 -1.123198 0.489541 9 1 0 -0.151456 -1.971758 0.865780 10 1 0 -2.633987 -2.004806 0.886060 11 6 0 -4.327962 -0.139845 0.042329 12 8 0 -4.891002 -1.178212 0.331412 13 6 0 -5.132298 1.103983 -0.280961 14 1 0 -5.011424 1.357738 -1.339473 15 1 0 -6.183279 0.898528 -0.089881 16 1 0 -4.806537 1.967311 0.301275 17 1 0 -2.685237 1.897737 -0.872601 18 1 0 -0.232217 1.920893 -0.915489 19 6 0 3.592793 -0.787215 -0.881641 20 6 0 4.301376 0.019711 0.010035 21 6 0 3.568682 0.823981 0.883652 22 6 0 2.178062 0.820344 0.871327 23 1 0 1.633007 1.456314 1.559159 24 1 0 4.091919 1.460055 1.589874 25 6 0 5.809038 0.045063 0.006875 26 1 0 6.223429 -0.921500 -0.286354 27 1 0 6.186599 0.789767 -0.700819 28 1 0 6.206127 0.299477 0.991280 29 1 0 4.134842 -1.421249 -1.575161 30 1 0 1.676986 -1.426551 -1.605790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2331223 0.1987807 0.1920549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.6596943524 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= 516 RedAO= T EigKep= 1.33D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.54D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969738 0.244146 0.000192 -0.000447 Ang= 28.26 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) = -655.456123347 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0043 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 -0.000068082 0.001237935 -0.000631401 2 6 0.001275463 -0.002294557 0.002862605 3 6 -0.000904344 0.001579809 -0.003482144 4 6 -0.000613071 -0.000517700 0.001662082 5 6 -0.000522444 0.000070184 0.000187458 6 6 0.000756274 -0.000085446 -0.000615255 7 6 0.000047717 0.000049240 -0.000698900 8 6 0.001474038 -0.000232885 -0.000205766 9 1 -0.000367403 0.000121151 0.000528240 10 1 0.000060504 0.000012692 -0.000117176 11 6 -0.001906882 0.000701409 0.002684633 12 8 0.000006237 -0.000035249 -0.000332732 13 6 0.002082507 -0.000900498 -0.003059304 14 1 -0.000163558 -0.000201964 0.000816390 15 1 -0.000174485 0.000017209 0.000328964 16 1 -0.000593939 0.000481939 0.000334927 17 1 0.000130347 -0.000098523 -0.000199563 18 1 -0.000217902 0.000047605 0.000387454 19 6 0.000198774 0.000318900 0.000176648 20 6 0.000024749 -0.000183886 -0.000288430 21 6 0.000272077 0.000055003 0.000479571 22 6 -0.000774859 -0.001086660 -0.000976136 23 1 0.000008093 0.000581577 0.000202702 24 1 0.000069340 -0.000013232 -0.000011669 25 6 0.000038109 0.000012542 -0.000157775 26 1 0.000012784 -0.000032690 0.000088538 27 1 -0.000124355 -0.000057804 -0.000042532 28 1 0.000078677 -0.000016166 0.000021168 29 1 -0.000025745 -0.000150422 -0.000068857 30 1 -0.000078623 0.000620486 0.000126257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482144 RMS 0.000896611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673708 RMS 0.000432500 Search for a saddle point. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00551 -0.00154 0.00661 0.00939 0.01541 Eigenvalues --- 0.01752 0.01758 0.01899 0.02085 0.02136 Eigenvalues --- 0.02153 0.02162 0.02169 0.02173 0.02179 Eigenvalues --- 0.02180 0.02184 0.02187 0.02193 0.02194 Eigenvalues --- 0.02212 0.02258 0.02842 0.07076 0.07164 Eigenvalues --- 0.07188 0.07353 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16162 0.22000 0.22003 0.22958 0.22961 Eigenvalues --- 0.23995 0.23998 0.24852 0.24994 0.24996 Eigenvalues --- 0.24997 0.24998 0.25001 0.30739 0.31557 Eigenvalues --- 0.32632 0.33283 0.34283 0.34437 0.34458 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35692 Eigenvalues --- 0.35696 0.42116 0.42321 0.42419 0.42491 Eigenvalues --- 0.45842 0.46010 0.46313 0.46318 0.46664 Eigenvalues --- 0.46682 0.47254 0.47809 0.97117 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D12 D45 1 0.41526 0.39479 0.37754 0.35707 0.28364 D46 D47 D48 D49 D50 1 0.28355 0.28343 0.17780 0.17772 0.17760 RFO step: Lambda0=7.489618171D-04 Lambda=-2.09119876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07522319 RMS(Int)= 0.02652589 Iteration 2 RMS(Cart)= 0.03849714 RMS(Int)= 0.00249228 Iteration 3 RMS(Cart)= 0.00260034 RMS(Int)= 0.00008105 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00008079 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 0.00076 0.00000 0.00262 0.00262 2.63904 R2 2.62749 -0.00023 0.00000 -0.00059 -0.00059 2.62690 R3 2.04861 -0.00003 0.00000 -0.00013 -0.00013 2.04848 R4 2.82037 -0.00167 0.00000 -0.00744 -0.00744 2.81293 R5 2.63883 0.00019 0.00000 0.00032 0.00032 2.63915 R6 2.63747 0.00057 0.00000 0.00192 0.00192 2.63939 R7 2.64573 0.00041 0.00000 0.00098 0.00098 2.64671 R8 2.62658 -0.00033 0.00000 -0.00088 -0.00088 2.62569 R9 2.04778 -0.00001 0.00000 -0.00004 -0.00004 2.04774 R10 2.64038 0.00007 0.00000 0.00023 0.00024 2.64062 R11 2.04567 0.00007 0.00000 0.00018 0.00018 2.04584 R12 2.64304 0.00012 0.00000 0.00054 0.00055 2.64359 R13 2.83024 -0.00028 0.00000 -0.00089 -0.00089 2.82935 R14 2.61854 -0.00025 0.00000 -0.00089 -0.00088 2.61765 R15 2.04562 0.00002 0.00000 0.00009 0.00009 2.04571 R16 2.04756 0.00007 0.00000 0.00028 0.00028 2.04784 R17 2.29801 -0.00004 0.00000 -0.00008 -0.00008 2.29793 R18 2.86503 0.00015 0.00000 0.00089 0.00089 2.86592 R19 2.06962 -0.00045 0.00000 -0.00196 -0.00196 2.06765 R20 2.05562 0.00004 0.00000 0.00023 0.00023 2.05585 R21 2.06184 0.00042 0.00000 0.00150 0.00150 2.06334 R22 2.63771 -0.00005 0.00000 -0.00020 -0.00021 2.63751 R23 2.04997 0.00004 0.00000 0.00016 0.00016 2.05013 R24 2.63676 0.00030 0.00000 0.00110 0.00110 2.63786 R25 2.84948 0.00004 0.00000 0.00004 0.00004 2.84951 R26 2.62800 -0.00034 0.00000 -0.00122 -0.00122 2.62679 R27 2.05026 -0.00006 0.00000 -0.00028 -0.00028 2.04998 R28 2.04811 0.00009 0.00000 0.00036 0.00036 2.04848 R29 2.06313 -0.00009 0.00000 -0.00034 -0.00034 2.06280 R30 2.06834 0.00009 0.00000 0.00039 0.00039 2.06872 R31 2.06271 -0.00005 0.00000 -0.00019 -0.00019 2.06252 A1 2.10702 0.00008 0.00000 0.00084 0.00084 2.10786 A2 2.08644 -0.00004 0.00000 -0.00025 -0.00026 2.08618 A3 2.08969 -0.00004 0.00000 -0.00053 -0.00054 2.08914 A4 2.11683 -0.00113 0.00000 -0.00436 -0.00437 2.11246 A5 2.06445 -0.00026 0.00000 -0.00118 -0.00118 2.06327 A6 2.10190 0.00139 0.00000 0.00555 0.00553 2.10743 A7 2.11595 -0.00132 0.00000 -0.00608 -0.00617 2.10978 A8 2.09814 0.00158 0.00000 0.00710 0.00701 2.10516 A9 2.06904 -0.00026 0.00000 -0.00125 -0.00135 2.06769 A10 2.10710 0.00005 0.00000 0.00055 0.00054 2.10764 A11 2.08439 -0.00002 0.00000 -0.00011 -0.00011 2.08428 A12 2.09167 -0.00003 0.00000 -0.00039 -0.00040 2.09127 A13 2.10548 0.00007 0.00000 -0.00006 -0.00006 2.10541 A14 2.07638 -0.00006 0.00000 -0.00023 -0.00024 2.07614 A15 2.10129 -0.00001 0.00000 0.00023 0.00021 2.10150 A16 2.07091 0.00003 0.00000 -0.00018 -0.00028 2.07063 A17 2.14087 -0.00007 0.00000 0.00035 0.00023 2.14110 A18 2.07130 0.00004 0.00000 -0.00053 -0.00065 2.07065 A19 2.10575 0.00000 0.00000 0.00035 0.00036 2.10611 A20 2.06648 0.00002 0.00000 0.00024 0.00023 2.06671 A21 2.11096 -0.00002 0.00000 -0.00059 -0.00060 2.11036 A22 2.10796 0.00011 0.00000 0.00031 0.00029 2.10825 A23 2.08224 -0.00008 0.00000 -0.00034 -0.00037 2.08187 A24 2.09299 -0.00003 0.00000 0.00006 0.00003 2.09302 A25 2.10683 -0.00025 0.00000 -0.00231 -0.00284 2.10398 A26 2.07540 0.00012 0.00000 0.00160 0.00106 2.07646 A27 2.10086 0.00014 0.00000 -0.00010 -0.00064 2.10022 A28 1.91519 0.00135 0.00000 -0.01256 -0.01255 1.90264 A29 1.89670 0.00011 0.00000 0.00059 0.00056 1.89726 A30 1.95732 -0.00132 0.00000 0.01319 0.01319 1.97051 A31 1.89671 -0.00012 0.00000 -0.00138 -0.00141 1.89530 A32 1.87494 -0.00001 0.00000 0.00085 0.00089 1.87583 A33 1.92216 0.00003 0.00000 -0.00120 -0.00124 1.92092 A34 2.11604 -0.00000 0.00000 -0.00047 -0.00047 2.11557 A35 2.08123 0.00004 0.00000 0.00077 0.00077 2.08201 A36 2.08590 -0.00004 0.00000 -0.00031 -0.00031 2.08560 A37 2.05626 0.00002 0.00000 -0.00011 -0.00012 2.05615 A38 2.11292 -0.00003 0.00000 -0.00010 -0.00011 2.11281 A39 2.11374 0.00002 0.00000 0.00003 0.00002 2.11376 A40 2.11535 0.00007 0.00000 0.00069 0.00070 2.11604 A41 2.08545 -0.00001 0.00000 0.00018 0.00018 2.08563 A42 2.08237 -0.00006 0.00000 -0.00086 -0.00086 2.08151 A43 2.10715 0.00011 0.00000 0.00016 0.00014 2.10729 A44 2.08656 -0.00012 0.00000 -0.00069 -0.00073 2.08584 A45 2.08946 0.00001 0.00000 0.00045 0.00041 2.08988 A46 1.94463 -0.00004 0.00000 -0.00060 -0.00060 1.94403 A47 1.93660 0.00018 0.00000 0.00205 0.00205 1.93865 A48 1.94525 -0.00013 0.00000 -0.00139 -0.00139 1.94386 A49 1.87316 -0.00002 0.00000 0.00016 0.00016 1.87332 A50 1.88651 0.00004 0.00000 0.00019 0.00019 1.88669 A51 1.87449 -0.00004 0.00000 -0.00038 -0.00038 1.87410 D1 -3.12910 -0.00013 0.00000 -0.00633 -0.00630 -3.13540 D2 0.01184 -0.00034 0.00000 0.00260 0.00260 0.01444 D3 0.02260 -0.00024 0.00000 -0.01283 -0.01281 0.00979 D4 -3.11964 -0.00045 0.00000 -0.00390 -0.00391 -3.12355 D5 -0.00085 0.00008 0.00000 0.00162 0.00162 0.00078 D6 3.13702 0.00015 0.00000 0.00122 0.00122 3.13824 D7 3.13062 0.00019 0.00000 0.00814 0.00814 3.13876 D8 -0.01470 0.00025 0.00000 0.00774 0.00774 -0.00696 D9 -1.88082 -0.00155 0.00000 -0.08027 -0.08026 -1.96109 D10 1.24967 -0.00123 0.00000 -0.10549 -0.10550 1.14417 D11 1.26143 -0.00134 0.00000 -0.08939 -0.08939 1.17204 D12 -1.89127 -0.00102 0.00000 -0.11461 -0.11462 -2.00589 D13 -0.01517 0.00033 0.00000 -0.00702 -0.00702 -0.02219 D14 3.13173 0.00045 0.00000 0.00846 0.00845 3.14018 D15 3.12578 0.00013 0.00000 0.00182 0.00185 3.12763 D16 -0.01050 0.00025 0.00000 0.01730 0.01732 0.00682 D17 -3.13327 -0.00001 0.00000 -0.00620 -0.00610 -3.13938 D18 0.01628 -0.00004 0.00000 -0.01334 -0.01326 0.00302 D19 0.01924 -0.00034 0.00000 0.01856 0.01855 0.03779 D20 -3.11439 -0.00037 0.00000 0.01142 0.01139 -3.10300 D21 3.14037 0.00003 0.00000 0.00845 0.00854 -3.13428 D22 -0.00325 0.00016 0.00000 0.02103 0.02110 0.01785 D23 -0.01203 0.00034 0.00000 -0.01613 -0.01613 -0.02816 D24 3.12754 0.00047 0.00000 -0.00355 -0.00357 3.12397 D25 -0.01419 0.00018 0.00000 -0.00440 -0.00439 -0.01857 D26 3.13724 0.00015 0.00000 0.00328 0.00328 3.14051 D27 3.11941 0.00021 0.00000 0.00277 0.00280 3.12221 D28 -0.01235 0.00018 0.00000 0.01045 0.01046 -0.00189 D29 0.00150 -0.00001 0.00000 -0.01236 -0.01237 -0.01087 D30 -3.12460 -0.00014 0.00000 0.01580 0.01580 -3.10880 D31 3.13312 0.00002 0.00000 -0.02015 -0.02015 3.11298 D32 0.00702 -0.00012 0.00000 0.00801 0.00802 0.01504 D33 0.00571 0.00001 0.00000 0.01480 0.01479 0.02050 D34 -3.13635 -0.00009 0.00000 0.00921 0.00922 -3.12713 D35 3.13243 0.00014 0.00000 -0.01222 -0.01222 3.12022 D36 -0.00962 0.00004 0.00000 -0.01780 -0.01779 -0.02741 D37 2.98178 0.00019 0.00000 0.07064 0.07061 3.05239 D38 -0.17506 0.00088 0.00000 0.00988 0.00991 -0.16515 D39 -0.14432 0.00005 0.00000 0.09880 0.09877 -0.04555 D40 2.98203 0.00075 0.00000 0.03804 0.03807 3.02010 D41 -0.00036 -0.00017 0.00000 -0.00052 -0.00049 -0.00086 D42 -3.13991 -0.00031 0.00000 -0.01317 -0.01314 3.13014 D43 -3.14148 -0.00007 0.00000 0.00521 0.00522 -3.13626 D44 0.00215 -0.00021 0.00000 -0.00744 -0.00742 -0.00527 D45 1.19698 -0.00063 0.00000 0.35948 0.35946 1.55645 D46 -3.01445 0.00007 0.00000 0.35086 0.35086 -2.66358 D47 -0.88531 -0.00068 0.00000 0.35837 0.35841 -0.52690 D48 -1.95979 0.00006 0.00000 0.29891 0.29887 -1.66092 D49 0.11196 0.00076 0.00000 0.29029 0.29028 0.40223 D50 2.24110 0.00001 0.00000 0.29780 0.29782 2.53891 D51 -0.00691 0.00018 0.00000 -0.00144 -0.00144 -0.00836 D52 -3.12409 0.00006 0.00000 0.00687 0.00686 -3.11722 D53 3.13842 0.00012 0.00000 -0.00105 -0.00104 3.13737 D54 0.02125 -0.00000 0.00000 0.00726 0.00726 0.02851 D55 0.00356 -0.00019 0.00000 -0.00301 -0.00302 0.00054 D56 3.13894 -0.00018 0.00000 -0.00098 -0.00097 3.13797 D57 3.12072 -0.00007 0.00000 -0.01133 -0.01133 3.10939 D58 -0.02708 -0.00006 0.00000 -0.00929 -0.00929 -0.03637 D59 -0.55175 0.00002 0.00000 -0.00598 -0.00598 -0.55772 D60 1.53435 0.00009 0.00000 -0.00480 -0.00480 1.52954 D61 -2.66066 0.00008 0.00000 -0.00484 -0.00484 -2.66550 D62 2.61507 -0.00011 0.00000 0.00261 0.00261 2.61768 D63 -1.58202 -0.00003 0.00000 0.00378 0.00378 -1.57824 D64 0.50616 -0.00004 0.00000 0.00375 0.00375 0.50990 D65 0.00760 -0.00007 0.00000 0.00738 0.00739 0.01499 D66 -3.13931 -0.00019 0.00000 -0.00813 -0.00813 3.13575 D67 -3.12779 -0.00008 0.00000 0.00534 0.00535 -3.12244 D68 0.00848 -0.00020 0.00000 -0.01017 -0.01017 -0.00169 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.559722 0.001800 NO RMS Displacement 0.102945 0.001200 NO Predicted change in Energy=-9.578046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034552 0.259848 0.005738 2 6 0 0.013645 -0.022221 1.372627 3 6 0 1.306147 -0.022835 2.110994 4 6 0 1.837818 -1.207899 2.624549 5 6 0 3.043213 -1.205124 3.315641 6 6 0 3.760005 -0.018667 3.492089 7 6 0 3.245601 1.162764 2.947475 8 6 0 2.038214 1.160753 2.268509 9 1 0 1.645856 2.084920 1.860694 10 1 0 3.810654 2.077340 3.074616 11 6 0 5.082258 0.030316 4.192756 12 8 0 5.716505 1.066549 4.244142 13 6 0 5.572894 -1.205014 4.923000 14 1 0 6.145202 -1.826384 4.227631 15 1 0 6.230411 -0.893961 5.731992 16 1 0 4.758982 -1.817410 5.316322 17 1 0 3.427916 -2.140375 3.702115 18 1 0 1.301763 -2.138452 2.479844 19 6 0 -1.245484 0.266103 -0.676879 20 6 0 -2.446864 -0.007144 -0.021118 21 6 0 -2.392677 -0.297633 1.343140 22 6 0 -1.183849 -0.314420 2.029179 23 1 0 -1.170536 -0.537758 3.089846 24 1 0 -3.310469 -0.510813 1.880735 25 6 0 -3.754763 -0.030062 -0.771206 26 1 0 -3.749536 0.677866 -1.602090 27 1 0 -3.951368 -1.022436 -1.189482 28 1 0 -4.592475 0.220126 -0.117846 29 1 0 -1.255414 0.491464 -1.738050 30 1 0 0.884257 0.472952 -0.528539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396520 0.000000 3 C 2.511868 1.488539 0.000000 4 C 3.538109 2.510129 1.396706 0.000000 5 C 4.751235 3.788515 2.422061 1.389458 0.000000 6 C 5.160511 4.304340 2.815823 2.421095 1.397356 7 C 4.497608 3.785482 2.422154 2.776000 2.404870 8 C 3.198143 2.510162 1.400576 2.403629 2.775586 9 H 3.097663 2.709680 2.149577 3.385702 3.859257 10 H 5.244701 4.660708 3.407618 3.858424 3.379590 11 C 6.615553 5.800580 4.312259 3.810360 2.540344 12 O 7.189540 6.477163 5.018799 4.779164 3.628926 13 C 7.600574 6.701447 5.245003 4.385622 2.997147 14 H 7.769562 7.000146 5.581164 4.637451 3.292420 15 H 8.565688 7.642786 6.174048 5.389771 4.011709 16 H 7.449514 6.426015 5.041498 4.018749 2.705824 17 H 5.604726 4.644388 3.393751 2.135198 1.082614 18 H 3.695778 2.713598 2.147534 1.083616 2.145299 19 C 1.390094 2.422604 3.790322 4.751721 6.041328 20 C 2.427192 2.827872 4.316392 5.176859 6.535294 21 C 2.767703 2.422211 3.787666 4.513056 5.853478 22 C 2.396868 1.396578 2.508345 3.206749 4.507370 23 H 3.382064 2.148699 2.712427 3.117015 4.272241 24 H 3.852424 3.398034 4.648042 5.248242 6.550595 25 C 3.811517 4.335549 5.824083 6.647963 8.018452 26 H 4.069516 4.847741 6.311728 7.255281 8.594834 27 H 4.291183 4.825574 6.287592 6.935121 8.321879 28 H 4.559772 4.847327 6.310348 7.135030 8.492579 29 H 2.141249 3.398631 4.652014 5.611433 6.848094 30 H 1.084009 2.148858 2.718626 3.698175 4.717494 6 7 8 9 10 6 C 0.000000 7 C 1.398927 0.000000 8 C 2.419244 1.385201 0.000000 9 H 3.399434 2.142580 1.083671 0.000000 10 H 2.137778 1.082543 2.152088 2.481937 0.000000 11 C 1.497227 2.491280 3.774496 4.633441 2.656600 12 O 2.360333 2.792127 4.176341 4.825774 2.453928 13 C 2.596438 3.863336 5.013695 5.968501 4.158829 14 H 3.081887 4.356775 5.443206 6.414421 4.692400 15 H 3.447638 4.570858 5.813095 6.699166 4.663207 16 H 2.749774 4.096730 5.055808 6.071334 4.592783 17 H 2.157785 3.393147 3.857971 4.941627 4.281280 18 H 3.400159 3.859432 3.387001 4.282361 4.941780 19 C 6.520453 5.840359 4.500931 4.255258 6.551246 20 C 7.132179 6.525749 5.169362 4.966720 7.285957 21 C 6.523136 6.041261 4.755627 4.717432 6.864387 22 C 5.164229 4.758715 3.551775 3.713819 5.635469 23 H 4.974082 4.734376 3.722313 4.039965 5.625942 24 H 7.268444 6.849880 5.617199 5.594944 7.670351 25 C 8.639882 8.016017 6.649549 6.369202 8.744543 26 H 9.101045 8.358565 6.979454 6.563607 8.999254 27 H 9.076890 8.584048 7.252525 7.091414 9.382970 28 H 9.102339 8.468778 7.109536 6.805061 9.178978 29 H 7.264228 6.531762 5.229574 4.889522 7.165319 30 H 4.967601 4.258457 3.102928 2.981091 4.911271 11 12 13 14 15 11 C 0.000000 12 O 1.216014 0.000000 13 C 1.516581 2.375178 0.000000 14 H 2.139719 2.924571 1.094155 0.000000 15 H 2.131147 2.514238 1.087911 1.771941 0.000000 16 H 2.186550 3.222366 1.091872 1.762650 1.786238 17 H 2.772990 3.976908 2.639392 2.785391 3.678033 18 H 4.682923 5.733649 5.008281 5.158590 6.034633 19 C 7.988070 8.563087 8.945004 9.113449 9.915058 20 C 8.628199 9.272857 9.497142 9.756285 10.448915 21 C 8.006405 8.719842 8.780037 9.140719 9.694085 22 C 6.638072 7.377535 7.404116 7.799629 8.307704 23 H 6.374681 7.165022 7.019938 7.514994 7.866501 24 H 8.722164 9.463617 9.415489 9.830990 10.295989 25 C 10.135952 10.773171 10.991346 11.234966 11.947452 26 H 10.583013 11.132630 11.533852 11.754266 12.484340 27 H 10.568026 11.285208 11.318451 11.486173 12.312268 28 H 10.593289 11.225794 11.435728 11.763039 12.353002 29 H 8.692134 9.204618 9.688829 9.784216 10.665763 30 H 6.333227 6.817732 7.383641 7.455577 8.345301 16 17 18 19 20 16 H 0.000000 17 H 2.117004 0.000000 18 H 4.483418 2.452443 0.000000 19 C 8.735737 6.841593 4.715427 0.000000 20 C 9.148199 7.275038 4.984926 1.395708 0.000000 21 C 8.321185 6.545209 4.281308 2.390465 1.395893 22 C 6.955683 5.234615 3.115840 2.768312 2.427621 23 H 6.461725 4.908057 3.007755 3.852275 3.404212 24 H 8.867159 7.167896 4.927558 3.377744 2.148614 25 C 10.617743 8.720946 6.370486 2.528457 1.507898 26 H 11.246587 9.359107 7.078803 2.701082 2.160015 27 H 10.900811 8.923640 6.504217 3.040543 2.158570 28 H 11.005975 9.191884 6.859513 3.393668 2.159781 29 H 9.553430 7.645623 5.589833 1.084882 2.148493 30 H 7.377103 5.585526 4.005509 2.144898 3.403577 21 22 23 24 25 21 C 0.000000 22 C 1.390035 0.000000 23 H 2.145290 1.084008 0.000000 24 H 1.084803 2.140823 2.458046 0.000000 25 C 2.529295 3.812167 4.673725 2.731540 0.000000 26 H 3.386302 4.555600 5.490286 3.706185 1.091584 27 H 3.060888 4.303514 5.126460 3.177852 1.094721 28 H 2.691034 4.063765 4.751141 2.484378 1.091437 29 H 3.377835 3.853126 4.937113 4.280586 2.730114 30 H 3.851659 3.382149 4.282104 4.936408 4.672518 26 27 28 29 30 26 H 0.000000 27 H 1.761252 0.000000 28 H 1.767216 1.761642 0.000000 29 H 2.504771 3.140222 3.719498 0.000000 30 H 4.760939 5.104537 5.497926 2.457936 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.195107 -0.867091 -0.818385 2 6 0 1.472399 -0.002140 0.006128 3 6 0 -0.016040 -0.016198 0.016054 4 6 0 -0.746485 1.068592 -0.474322 5 6 0 -2.135805 1.053848 -0.461418 6 6 0 -2.831559 -0.057088 0.022682 7 6 0 -2.100759 -1.158260 0.481318 8 6 0 -0.715710 -1.137900 0.478504 9 1 0 -0.161782 -1.993536 0.846461 10 1 0 -2.643550 -2.022291 0.842880 11 6 0 -4.326557 -0.138706 0.020006 12 8 0 -4.890437 -1.159544 0.364418 13 6 0 -5.129364 1.101463 -0.322772 14 1 0 -5.289171 1.134890 -1.404678 15 1 0 -6.097627 1.037254 0.169057 16 1 0 -4.624795 2.026656 -0.037091 17 1 0 -2.672641 1.910877 -0.847890 18 1 0 -0.220363 1.929636 -0.869319 19 6 0 3.585144 -0.854376 -0.817895 20 6 0 4.300194 0.018554 0.003504 21 6 0 3.573486 0.887643 0.819041 22 6 0 2.183455 0.885942 0.816154 23 1 0 1.643518 1.567591 1.463375 24 1 0 4.101540 1.575439 1.470879 25 6 0 5.807532 0.051113 -0.021546 26 1 0 6.223278 -0.933473 -0.243587 27 1 0 6.173711 0.740427 -0.789123 28 1 0 6.214208 0.382952 0.935393 29 1 0 4.122416 -1.538902 -1.465762 30 1 0 1.664525 -1.553548 -1.468257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2327928 0.1994713 0.1916454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.9616083998 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= 516 RedAO= T EigKep= 1.31D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.32D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999845 0.017572 -0.000364 0.000375 Ang= 2.01 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) = -655.455655967 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0043 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 -0.000378944 0.002141458 0.000019664 2 6 0.000549626 -0.002018059 0.001189112 3 6 0.001027906 -0.000029013 -0.004235479 4 6 -0.001355428 0.000178259 0.003106194 5 6 -0.000678953 -0.000030387 -0.000640335 6 6 0.003104107 -0.001358397 -0.004702784 7 6 -0.000557919 0.000274373 -0.000011404 8 6 0.000422913 -0.000024287 0.000626556 9 1 -0.000141974 0.000061718 0.000259564 10 1 0.000117000 -0.000126859 -0.000124188 11 6 -0.007406373 0.003202659 0.009745707 12 8 0.002480463 -0.001028090 -0.002574230 13 6 0.000465707 -0.002004626 -0.002682954 14 1 0.000813692 -0.000714895 0.000383235 15 1 0.000831096 0.000022153 -0.000432470 16 1 0.001443424 0.001607462 0.000467415 17 1 -0.000330028 0.000151533 -0.000528476 18 1 -0.000158856 0.000073993 0.000206964 19 6 0.000254676 0.000453858 0.000257264 20 6 -0.000030409 -0.001281602 -0.000106223 21 6 -0.000040909 -0.000161774 -0.000012548 22 6 -0.000359342 -0.000072002 -0.000414350 23 1 -0.000031300 0.000216600 0.000032120 24 1 -0.000061189 -0.000032647 -0.000046394 25 6 -0.000017212 0.000389539 0.000105792 26 1 -0.000056214 0.000031981 -0.000036710 27 1 0.000119452 0.000029880 0.000087027 28 1 -0.000075188 0.000018786 -0.000013665 29 1 0.000045535 -0.000178603 -0.000016195 30 1 0.000004639 0.000206990 0.000091790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009745707 RMS 0.001739063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703251 RMS 0.000763314 Search for a saddle point. Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00495 0.00107 0.00661 0.00934 0.01542 Eigenvalues --- 0.01752 0.01759 0.01928 0.02098 0.02137 Eigenvalues --- 0.02152 0.02161 0.02169 0.02174 0.02179 Eigenvalues --- 0.02180 0.02184 0.02187 0.02193 0.02194 Eigenvalues --- 0.02214 0.02332 0.02931 0.07076 0.07164 Eigenvalues --- 0.07202 0.07350 0.15983 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16162 0.21998 0.22003 0.22958 0.22959 Eigenvalues --- 0.23996 0.23997 0.24852 0.24943 0.24980 Eigenvalues --- 0.24992 0.24996 0.25130 0.30743 0.31557 Eigenvalues --- 0.32638 0.33284 0.34283 0.34447 0.34467 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35693 Eigenvalues --- 0.35696 0.42115 0.42320 0.42417 0.42491 Eigenvalues --- 0.45843 0.46009 0.46313 0.46318 0.46664 Eigenvalues --- 0.46682 0.47254 0.47809 0.97118 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D12 D37 1 -0.49746 -0.48558 -0.47929 -0.46741 -0.14068 D39 D48 D38 D50 D40 1 -0.13943 0.07617 -0.07402 0.07309 -0.07278 RFO step: Lambda0=1.802166893D-03 Lambda=-1.78931794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13483768 RMS(Int)= 0.00942382 Iteration 2 RMS(Cart)= 0.02650836 RMS(Int)= 0.00022880 Iteration 3 RMS(Cart)= 0.00033789 RMS(Int)= 0.00009301 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00017 0.00000 -0.00012 -0.00012 2.63892 R2 2.62690 -0.00022 0.00000 0.00000 0.00000 2.62690 R3 2.04848 -0.00000 0.00000 -0.00002 -0.00002 2.04846 R4 2.81293 -0.00050 0.00000 0.00282 0.00282 2.81575 R5 2.63915 0.00028 0.00000 -0.00064 -0.00065 2.63850 R6 2.63939 0.00016 0.00000 -0.00004 -0.00005 2.63934 R7 2.64671 0.00009 0.00000 -0.00086 -0.00087 2.64583 R8 2.62569 -0.00008 0.00000 0.00020 0.00019 2.62589 R9 2.04774 -0.00001 0.00000 -0.00007 -0.00007 2.04767 R10 2.64062 0.00076 0.00000 0.00063 0.00064 2.64126 R11 2.04584 -0.00044 0.00000 -0.00055 -0.00055 2.04529 R12 2.64359 0.00031 0.00000 0.00001 0.00002 2.64361 R13 2.82935 0.00112 0.00000 0.00168 0.00168 2.83103 R14 2.61765 -0.00022 0.00000 0.00021 0.00021 2.61786 R15 2.04571 -0.00006 0.00000 -0.00012 -0.00012 2.04559 R16 2.04784 0.00001 0.00000 0.00004 0.00004 2.04788 R17 2.29793 0.00031 0.00000 0.00023 0.00023 2.29816 R18 2.86592 0.00095 0.00000 0.00071 0.00071 2.86663 R19 2.06765 0.00059 0.00000 -0.00065 -0.00065 2.06701 R20 2.05585 0.00019 0.00000 0.00007 0.00007 2.05592 R21 2.06334 -0.00181 0.00000 -0.00050 -0.00050 2.06284 R22 2.63751 0.00017 0.00000 0.00015 0.00015 2.63766 R23 2.05013 -0.00002 0.00000 -0.00001 -0.00001 2.05012 R24 2.63786 -0.00018 0.00000 -0.00062 -0.00062 2.63724 R25 2.84951 -0.00005 0.00000 -0.00002 -0.00002 2.84949 R26 2.62679 -0.00001 0.00000 0.00054 0.00054 2.62733 R27 2.04998 0.00004 0.00000 0.00007 0.00007 2.05005 R28 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04847 R29 2.06280 0.00005 0.00000 0.00012 0.00012 2.06292 R30 2.06872 -0.00008 0.00000 -0.00018 -0.00018 2.06855 R31 2.06252 0.00005 0.00000 0.00009 0.00009 2.06261 A1 2.10786 0.00000 0.00000 -0.00004 -0.00007 2.10779 A2 2.08618 -0.00006 0.00000 -0.00035 -0.00034 2.08584 A3 2.08914 0.00005 0.00000 0.00041 0.00041 2.08956 A4 2.11246 -0.00042 0.00000 -0.00222 -0.00222 2.11024 A5 2.06327 -0.00023 0.00000 -0.00010 -0.00014 2.06313 A6 2.10743 0.00065 0.00000 0.00238 0.00238 2.10981 A7 2.10978 -0.00018 0.00000 -0.00172 -0.00180 2.10798 A8 2.10516 0.00054 0.00000 0.00265 0.00257 2.10773 A9 2.06769 -0.00033 0.00000 -0.00011 -0.00026 2.06744 A10 2.10764 0.00016 0.00000 0.00035 0.00031 2.10794 A11 2.08428 -0.00013 0.00000 -0.00057 -0.00055 2.08372 A12 2.09127 -0.00003 0.00000 0.00023 0.00024 2.09152 A13 2.10541 0.00034 0.00000 0.00068 0.00065 2.10607 A14 2.07614 -0.00056 0.00000 -0.00136 -0.00136 2.07477 A15 2.10150 0.00023 0.00000 0.00082 0.00081 2.10231 A16 2.07063 -0.00081 0.00000 -0.00123 -0.00132 2.06931 A17 2.14110 0.00214 0.00000 0.00369 0.00358 2.14468 A18 2.07065 -0.00131 0.00000 -0.00148 -0.00158 2.06907 A19 2.10611 0.00044 0.00000 0.00081 0.00081 2.10692 A20 2.06671 -0.00031 0.00000 -0.00081 -0.00082 2.06589 A21 2.11036 -0.00014 0.00000 0.00002 0.00002 2.11037 A22 2.10825 0.00023 0.00000 0.00043 0.00039 2.10864 A23 2.08187 -0.00011 0.00000 -0.00014 -0.00014 2.08174 A24 2.09302 -0.00012 0.00000 -0.00022 -0.00021 2.09281 A25 2.10398 -0.00083 0.00000 0.00072 0.00009 2.10408 A26 2.07646 0.00370 0.00000 0.00626 0.00563 2.08209 A27 2.10022 -0.00265 0.00000 -0.00262 -0.00325 2.09697 A28 1.90264 0.00143 0.00000 0.01524 0.01523 1.91787 A29 1.89726 -0.00057 0.00000 -0.00208 -0.00215 1.89511 A30 1.97051 0.00014 0.00000 -0.01105 -0.01108 1.95943 A31 1.89530 -0.00091 0.00000 0.00424 0.00419 1.89949 A32 1.87583 0.00006 0.00000 0.00132 0.00136 1.87718 A33 1.92092 -0.00017 0.00000 -0.00681 -0.00690 1.91402 A34 2.11557 0.00013 0.00000 0.00026 0.00025 2.11583 A35 2.08201 -0.00009 0.00000 -0.00026 -0.00026 2.08175 A36 2.08560 -0.00004 0.00000 0.00001 0.00001 2.08561 A37 2.05615 -0.00001 0.00000 -0.00012 -0.00015 2.05600 A38 2.11281 0.00003 0.00000 0.00022 0.00021 2.11301 A39 2.11376 -0.00002 0.00000 0.00021 0.00020 2.11395 A40 2.11604 -0.00009 0.00000 -0.00017 -0.00018 2.11586 A41 2.08563 -0.00002 0.00000 -0.00005 -0.00004 2.08559 A42 2.08151 0.00011 0.00000 0.00022 0.00022 2.08173 A43 2.10729 0.00019 0.00000 0.00050 0.00046 2.10775 A44 2.08584 -0.00009 0.00000 -0.00004 -0.00005 2.08579 A45 2.08988 -0.00010 0.00000 -0.00027 -0.00027 2.08960 A46 1.94403 0.00010 0.00000 0.00037 0.00037 1.94440 A47 1.93865 -0.00022 0.00000 -0.00086 -0.00086 1.93779 A48 1.94386 0.00010 0.00000 0.00048 0.00048 1.94433 A49 1.87332 0.00005 0.00000 0.00008 0.00008 1.87340 A50 1.88669 -0.00007 0.00000 -0.00014 -0.00014 1.88656 A51 1.87410 0.00004 0.00000 0.00006 0.00006 1.87416 D1 -3.13540 -0.00013 0.00000 -0.00357 -0.00358 -3.13898 D2 0.01444 -0.00047 0.00000 -0.01317 -0.01317 0.00127 D3 0.00979 -0.00001 0.00000 -0.00740 -0.00741 0.00238 D4 -3.12355 -0.00035 0.00000 -0.01700 -0.01700 -3.14055 D5 0.00078 0.00008 0.00000 -0.00094 -0.00094 -0.00016 D6 3.13824 0.00019 0.00000 0.00058 0.00058 3.13882 D7 3.13876 -0.00004 0.00000 0.00290 0.00290 -3.14152 D8 -0.00696 0.00007 0.00000 0.00442 0.00442 -0.00254 D9 -1.96109 -0.00205 0.00000 0.22031 0.22030 -1.74078 D10 1.14417 -0.00124 0.00000 0.24710 0.24711 1.39128 D11 1.17204 -0.00171 0.00000 0.23014 0.23014 1.40218 D12 -2.00589 -0.00090 0.00000 0.25694 0.25694 -1.74894 D13 -0.02219 0.00055 0.00000 0.01839 0.01839 -0.00380 D14 3.14018 0.00034 0.00000 0.00747 0.00747 -3.13553 D15 3.12763 0.00023 0.00000 0.00883 0.00882 3.13645 D16 0.00682 0.00002 0.00000 -0.00209 -0.00210 0.00472 D17 -3.13938 0.00003 0.00000 -0.00092 -0.00095 -3.14033 D18 0.00302 0.00027 0.00000 0.00031 0.00028 0.00330 D19 0.03779 -0.00079 0.00000 -0.02722 -0.02721 0.01058 D20 -3.10300 -0.00054 0.00000 -0.02598 -0.02598 -3.12898 D21 -3.13428 -0.00010 0.00000 -0.00504 -0.00506 -3.13934 D22 0.01785 -0.00021 0.00000 -0.01225 -0.01227 0.00557 D23 -0.02816 0.00070 0.00000 0.02109 0.02110 -0.00706 D24 3.12397 0.00058 0.00000 0.01388 0.01388 3.13785 D25 -0.01857 0.00040 0.00000 0.01330 0.01329 -0.00529 D26 3.14051 0.00030 0.00000 0.00421 0.00420 -3.13847 D27 3.12221 0.00015 0.00000 0.01206 0.01205 3.13426 D28 -0.00189 0.00005 0.00000 0.00298 0.00297 0.00108 D29 -0.01087 0.00009 0.00000 0.00720 0.00719 -0.00368 D30 -3.10880 -0.00041 0.00000 -0.01937 -0.01940 -3.12820 D31 3.11298 0.00018 0.00000 0.01639 0.01640 3.12938 D32 0.01504 -0.00031 0.00000 -0.01017 -0.01019 0.00485 D33 0.02050 -0.00017 0.00000 -0.01332 -0.01330 0.00720 D34 -3.12713 -0.00023 0.00000 -0.00957 -0.00956 -3.13669 D35 3.12022 0.00039 0.00000 0.01229 0.01225 3.13247 D36 -0.02741 0.00033 0.00000 0.01604 0.01600 -0.01141 D37 3.05239 -0.00166 0.00000 0.04093 0.04090 3.09329 D38 -0.16515 0.00170 0.00000 0.10635 0.10641 -0.05874 D39 -0.04555 -0.00216 0.00000 0.01436 0.01431 -0.03124 D40 3.02010 0.00120 0.00000 0.07978 0.07981 3.09991 D41 -0.00086 -0.00023 0.00000 -0.00095 -0.00096 -0.00182 D42 3.13014 -0.00011 0.00000 0.00631 0.00630 3.13644 D43 -3.13626 -0.00017 0.00000 -0.00478 -0.00480 -3.14106 D44 -0.00527 -0.00006 0.00000 0.00247 0.00246 -0.00281 D45 1.55645 -0.00170 0.00000 -0.22635 -0.22636 1.33009 D46 -2.66358 -0.00230 0.00000 -0.21378 -0.21377 -2.87735 D47 -0.52690 -0.00283 0.00000 -0.23136 -0.23129 -0.75819 D48 -1.66092 0.00174 0.00000 -0.16092 -0.16098 -1.82190 D49 0.40223 0.00114 0.00000 -0.14835 -0.14839 0.25384 D50 2.53891 0.00060 0.00000 -0.16593 -0.16591 2.37301 D51 -0.00836 0.00022 0.00000 0.00985 0.00985 0.00149 D52 -3.11722 -0.00005 0.00000 -0.00083 -0.00083 -3.11805 D53 3.13737 0.00011 0.00000 0.00833 0.00833 -3.13748 D54 0.02851 -0.00017 0.00000 -0.00235 -0.00235 0.02616 D55 0.00054 -0.00013 0.00000 -0.00458 -0.00458 -0.00404 D56 3.13797 -0.00020 0.00000 -0.00442 -0.00442 3.13354 D57 3.10939 0.00015 0.00000 0.00610 0.00610 3.11549 D58 -0.03637 0.00008 0.00000 0.00626 0.00626 -0.03011 D59 -0.55772 0.00017 0.00000 -0.00002 -0.00002 -0.55774 D60 1.52954 0.00015 0.00000 -0.00025 -0.00025 1.52930 D61 -2.66550 0.00012 0.00000 -0.00043 -0.00043 -2.66593 D62 2.61768 -0.00012 0.00000 -0.01105 -0.01105 2.60663 D63 -1.57824 -0.00014 0.00000 -0.01127 -0.01127 -1.58951 D64 0.50990 -0.00017 0.00000 -0.01145 -0.01146 0.49845 D65 0.01499 -0.00026 0.00000 -0.00968 -0.00969 0.00530 D66 3.13575 -0.00005 0.00000 0.00127 0.00126 3.13701 D67 -3.12244 -0.00020 0.00000 -0.00984 -0.00984 -3.13229 D68 -0.00169 0.00002 0.00000 0.00111 0.00111 -0.00058 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.580363 0.001800 NO RMS Displacement 0.157595 0.001200 NO Predicted change in Energy= 5.553596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013672 0.103334 -0.010596 2 6 0 0.006893 -0.018312 1.380399 3 6 0 1.294676 -0.015923 2.129939 4 6 0 1.873430 -1.212015 2.560191 5 6 0 3.073622 -1.209628 3.260485 6 6 0 3.731173 -0.009317 3.544088 7 6 0 3.157099 1.188042 3.103857 8 6 0 1.958431 1.184767 2.409395 9 1 0 1.523011 2.120392 2.078640 10 1 0 3.671385 2.115417 3.321213 11 6 0 5.034560 0.049786 4.280322 12 8 0 5.595024 1.113896 4.460688 13 6 0 5.645001 -1.232714 4.812966 14 1 0 6.097240 -1.798065 3.993037 15 1 0 6.420222 -0.975332 5.531587 16 1 0 4.903364 -1.877726 5.287879 17 1 0 3.496130 -2.154572 3.576695 18 1 0 1.378608 -2.150941 2.341753 19 6 0 -1.216944 0.103861 -0.706660 20 6 0 -2.437942 -0.016791 -0.041200 21 6 0 -2.412500 -0.136463 1.348994 22 6 0 -1.212020 -0.140633 2.050296 23 1 0 -1.220886 -0.230643 3.130521 24 1 0 -3.345968 -0.224281 1.894706 25 6 0 -3.739351 -0.046059 -0.802253 26 1 0 -3.684145 0.558821 -1.709318 27 1 0 -3.994062 -1.066492 -1.105650 28 1 0 -4.564717 0.329017 -0.194442 29 1 0 -1.204841 0.202396 -1.786985 30 1 0 0.920531 0.198570 -0.552122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396456 0.000000 3 C 2.511550 1.490033 0.000000 4 C 3.449673 2.510139 1.396679 0.000000 5 C 4.685640 3.789298 2.422337 1.389560 0.000000 6 C 5.164527 4.307191 2.817158 2.421930 1.397695 7 C 4.574953 3.788059 2.422120 2.775545 2.404230 8 C 3.303792 2.512913 1.400115 2.403025 2.775092 9 H 3.285548 2.712971 2.149095 3.385207 3.858780 10 H 5.359951 4.663481 3.407417 3.857927 3.378895 11 C 6.625669 5.804448 4.314533 3.813625 2.543908 12 O 7.243693 6.480531 5.020147 4.782469 3.632729 13 C 7.554625 6.711598 5.254003 4.393196 3.003784 14 H 7.549016 6.861903 5.450851 4.498563 3.166252 15 H 8.560041 7.699288 6.225986 5.436776 4.051238 16 H 7.495044 6.534619 5.144077 4.130854 2.811519 17 H 5.503227 4.643500 3.393129 2.134209 1.082322 18 H 3.543126 2.711808 2.147141 1.083580 2.145510 19 C 1.390097 2.422503 3.790630 4.685537 5.989361 20 C 2.427437 2.828103 4.318134 5.175300 6.534625 21 C 2.767736 2.422480 3.790456 4.581813 5.907877 22 C 2.396421 1.396236 2.511060 3.305731 4.579742 23 H 3.381644 2.148360 2.715755 3.295931 4.406598 24 H 3.852493 3.398325 4.651272 5.353561 6.636822 25 C 3.811788 4.335792 5.825813 6.645962 8.017253 26 H 4.070074 4.848010 6.313389 7.228500 8.572851 27 H 4.290821 4.825636 6.288361 6.920046 8.308777 28 H 4.560344 4.847719 6.313019 7.170253 8.523390 29 H 2.141087 3.398431 4.651617 5.511284 6.765797 30 H 1.084000 2.148583 2.716512 3.547430 4.599434 6 7 8 9 10 6 C 0.000000 7 C 1.398940 0.000000 8 C 2.419913 1.385313 0.000000 9 H 3.399879 2.142566 1.083690 0.000000 10 H 2.137228 1.082478 2.152146 2.481839 0.000000 11 C 1.498116 2.490895 3.775065 4.633119 2.654236 12 O 2.361292 2.791052 4.175840 4.823741 2.449865 13 C 2.601824 3.869208 5.021172 5.975840 4.162988 14 H 2.999907 4.283912 5.341811 6.320031 4.653113 15 H 3.480563 4.606738 5.858472 6.744556 4.689839 16 H 2.811724 4.149497 5.131975 6.140924 4.618521 17 H 2.158340 3.392873 3.857239 4.940920 4.281214 18 H 3.400990 3.859098 3.386402 4.281865 4.941456 19 C 6.524227 5.901503 4.578336 4.396777 6.645742 20 C 7.135288 6.530504 5.174674 4.974979 7.292188 21 C 6.525283 5.987845 4.687765 4.595000 6.780433 22 C 5.165638 4.686637 3.455054 3.548722 5.527444 23 H 4.974225 4.602187 3.554078 3.763348 5.429059 24 H 7.269980 6.763622 5.512438 5.407243 7.533416 25 C 8.642961 8.021330 6.655400 6.378520 8.751798 26 H 9.105384 8.388396 7.013863 6.625829 9.046163 27 H 9.078378 8.598952 7.270205 7.122782 9.406420 28 H 9.105650 8.440565 7.075573 6.740649 9.131507 29 H 7.268384 6.627092 5.346115 5.105188 7.316483 30 H 4.972108 4.398576 3.289437 3.313199 5.122911 11 12 13 14 15 11 C 0.000000 12 O 1.216134 0.000000 13 C 1.516956 2.373431 0.000000 14 H 2.150901 2.991727 1.093812 0.000000 15 H 2.129928 2.488504 1.087947 1.774357 0.000000 16 H 2.178918 3.180006 1.091608 1.763037 1.781731 17 H 2.778679 3.983677 2.644965 2.658234 3.709788 18 H 4.686922 5.738224 5.015192 5.011661 6.080705 19 C 7.997138 8.609563 8.907244 8.899537 9.920015 20 C 8.632397 9.277607 9.506596 9.607150 10.509131 21 C 8.005378 8.681387 8.838789 9.064632 9.808912 22 C 6.635438 7.329371 7.472866 7.742519 8.430138 23 H 6.366419 7.073455 7.139690 7.533639 8.044017 24 H 8.717771 9.397677 9.506351 9.800712 10.448419 25 C 10.140182 10.778433 11.000223 11.082547 12.008248 26 H 10.590124 11.157064 11.523140 11.564915 12.525278 27 H 10.572171 11.299946 11.312347 11.329880 12.349840 28 H 10.594697 11.202973 11.478305 11.650612 12.456228 29 H 8.704346 9.279139 9.619731 9.525276 10.634384 30 H 6.348219 6.914981 7.290635 7.172400 8.284694 16 17 18 19 20 16 H 0.000000 17 H 2.232735 0.000000 18 H 4.601980 2.451325 0.000000 19 C 8.793143 6.757271 4.594980 0.000000 20 C 9.260504 7.271347 4.979871 1.395790 0.000000 21 C 8.489327 6.629277 4.406380 2.390151 1.395567 22 C 7.134239 5.343456 3.292057 2.767780 2.427463 23 H 6.698770 5.113787 3.326720 3.851735 3.403934 24 H 9.071879 7.305437 5.121864 3.377502 2.148324 25 C 10.730389 8.716261 6.364653 2.528666 1.507888 26 H 11.342083 9.319913 7.027479 2.701739 2.160317 27 H 10.986333 8.900070 6.475044 3.039951 2.157878 28 H 11.161098 9.239423 6.921386 3.394207 2.160147 29 H 9.575530 7.511557 5.409147 1.084877 2.148568 30 H 7.367467 5.405378 3.755602 2.145147 3.403934 21 22 23 24 25 21 C 0.000000 22 C 1.390321 0.000000 23 H 2.145379 1.084004 0.000000 24 H 1.084840 2.141247 2.458303 0.000000 25 C 2.529145 3.812268 4.673698 2.731319 0.000000 26 H 3.384343 4.553607 5.487708 3.703593 1.091648 27 H 3.064567 4.307780 5.131695 3.182999 1.094628 28 H 2.689034 4.062019 4.748663 2.481134 1.091487 29 H 3.377518 3.852589 4.936561 4.280341 2.730415 30 H 3.851699 3.381629 4.281559 4.936475 4.672999 26 27 28 29 30 26 H 0.000000 27 H 1.761280 0.000000 28 H 1.767220 1.761645 0.000000 29 H 2.505996 3.139115 3.720348 0.000000 30 H 4.761505 5.104900 5.498445 2.458070 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.192881 -0.552855 -1.060209 2 6 0 1.474314 -0.005433 0.004722 3 6 0 -0.015617 -0.021666 0.011360 4 6 0 -0.744360 1.112549 -0.353606 5 6 0 -2.133821 1.097818 -0.345963 6 6 0 -2.832553 -0.055572 0.021483 7 6 0 -2.102822 -1.195018 0.376715 8 6 0 -0.717620 -1.177921 0.372730 9 1 0 -0.165444 -2.066676 0.654862 10 1 0 -2.647191 -2.087912 0.656291 11 6 0 -4.328701 -0.131713 0.031165 12 8 0 -4.892987 -1.172255 0.310155 13 6 0 -5.137203 1.108882 -0.298079 14 1 0 -5.121451 1.287738 -1.377054 15 1 0 -6.165998 0.945643 0.015870 16 1 0 -4.741625 2.001854 0.189493 17 1 0 -2.667617 1.993155 -0.637260 18 1 0 -0.216386 2.012048 -0.647358 19 6 0 3.582907 -0.538899 -1.061940 20 6 0 4.302286 0.020195 -0.004520 21 6 0 3.579926 0.564582 1.058234 22 6 0 2.189642 0.556204 1.064128 23 1 0 1.653125 0.982008 1.904310 24 1 0 4.111357 0.999558 1.898028 25 6 0 5.809510 0.060415 -0.024051 26 1 0 6.224125 -0.798091 -0.555800 27 1 0 6.171860 0.962190 -0.527753 28 1 0 6.220985 0.063963 0.986899 29 1 0 4.116764 -0.973283 -1.900550 30 1 0 1.658785 -0.993546 -1.894229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342420 0.1975723 0.1929882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4527739335 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= 516 RedAO= T EigKep= 1.24D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.41D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995737 -0.092242 0.000083 0.000052 Ang= -10.59 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) = -655.455505272 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0043 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 0.000035066 0.000872260 0.000192368 2 6 -0.000617747 -0.000521796 -0.000114833 3 6 0.000960180 0.000016150 -0.000562493 4 6 -0.000656330 0.000186116 0.000909083 5 6 0.000174531 0.000146205 0.000003514 6 6 0.000940423 -0.000360511 -0.001467079 7 6 -0.000010076 0.000079737 0.000136069 8 6 0.000090477 -0.000144420 -0.000282195 9 1 -0.000040001 0.000002646 0.000062216 10 1 0.000028404 -0.000020707 -0.000034974 11 6 -0.001662671 0.000231139 0.002449734 12 8 0.000455817 -0.000005183 -0.000518741 13 6 -0.000525486 -0.000154157 -0.000047899 14 1 -0.000009211 -0.000272105 -0.000292785 15 1 0.000498706 0.000048427 -0.000472977 16 1 0.000256685 0.000369913 0.000086842 17 1 0.000062944 -0.000061545 0.000003271 18 1 -0.000046065 0.000012073 0.000073110 19 6 -0.000085728 0.000122386 0.000035162 20 6 0.000025471 -0.000302304 0.000039851 21 6 -0.000080882 0.000003554 -0.000119557 22 6 0.000198341 -0.000429415 -0.000095676 23 1 0.000007049 0.000036813 0.000007385 24 1 -0.000008882 0.000003955 -0.000002791 25 6 -0.000010056 0.000090340 0.000002154 26 1 -0.000008982 0.000003504 -0.000002552 27 1 0.000008088 -0.000000934 0.000004816 28 1 -0.000003507 0.000004365 -0.000008241 29 1 0.000009719 -0.000048901 -0.000006938 30 1 0.000013721 0.000092395 0.000024156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449734 RMS 0.000449790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980832 RMS 0.000214523 Search for a saddle point. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00236 0.00102 0.00661 0.00909 0.01541 Eigenvalues --- 0.01752 0.01759 0.01927 0.02098 0.02135 Eigenvalues --- 0.02151 0.02162 0.02170 0.02173 0.02179 Eigenvalues --- 0.02180 0.02184 0.02187 0.02192 0.02194 Eigenvalues --- 0.02214 0.02301 0.02941 0.07076 0.07164 Eigenvalues --- 0.07202 0.07360 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16166 0.22000 0.22004 0.22959 0.22963 Eigenvalues --- 0.23996 0.24003 0.24853 0.24995 0.24996 Eigenvalues --- 0.24997 0.25002 0.25141 0.30745 0.31557 Eigenvalues --- 0.32642 0.33298 0.34283 0.34454 0.34471 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35693 Eigenvalues --- 0.35696 0.42118 0.42321 0.42419 0.42492 Eigenvalues --- 0.45846 0.46011 0.46315 0.46319 0.46665 Eigenvalues --- 0.46682 0.47254 0.47809 0.97119 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D12 D37 1 0.47666 0.47099 0.46881 0.46314 0.12473 D48 D50 D39 D49 D38 1 -0.12429 -0.11869 0.11351 -0.10953 0.09873 RFO step: Lambda0=6.708424454D-04 Lambda=-8.57249229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09608091 RMS(Int)= 0.02072505 Iteration 2 RMS(Cart)= 0.02814814 RMS(Int)= 0.00135260 Iteration 3 RMS(Cart)= 0.00140110 RMS(Int)= 0.00002472 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002464 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 -0.00013 0.00000 -0.00130 -0.00130 2.63762 R2 2.62690 0.00005 0.00000 0.00071 0.00071 2.62762 R3 2.04846 0.00001 0.00000 0.00004 0.00004 2.04850 R4 2.81575 0.00047 0.00000 0.00619 0.00619 2.82194 R5 2.63850 -0.00012 0.00000 -0.00134 -0.00134 2.63716 R6 2.63934 -0.00011 0.00000 -0.00105 -0.00105 2.63829 R7 2.64583 -0.00008 0.00000 -0.00088 -0.00088 2.64495 R8 2.62589 0.00005 0.00000 0.00045 0.00045 2.62634 R9 2.04767 -0.00000 0.00000 -0.00001 -0.00001 2.04766 R10 2.64126 -0.00018 0.00000 -0.00207 -0.00207 2.63919 R11 2.04529 0.00008 0.00000 0.00133 0.00133 2.04663 R12 2.64361 0.00000 0.00000 -0.00082 -0.00081 2.64280 R13 2.83103 -0.00026 0.00000 -0.00388 -0.00388 2.82715 R14 2.61786 0.00005 0.00000 0.00097 0.00097 2.61883 R15 2.04559 -0.00001 0.00000 0.00006 0.00006 2.04564 R16 2.04788 -0.00000 0.00000 -0.00004 -0.00004 2.04783 R17 2.29816 0.00013 0.00000 -0.00002 -0.00002 2.29814 R18 2.86663 -0.00016 0.00000 -0.00381 -0.00381 2.86283 R19 2.06701 0.00036 0.00000 -0.00022 -0.00022 2.06678 R20 2.05592 0.00005 0.00000 -0.00039 -0.00039 2.05553 R21 2.06284 -0.00036 0.00000 0.00358 0.00358 2.06642 R22 2.63766 -0.00002 0.00000 -0.00033 -0.00033 2.63733 R23 2.05012 0.00000 0.00000 0.00006 0.00006 2.05018 R24 2.63724 -0.00008 0.00000 -0.00033 -0.00034 2.63690 R25 2.84949 0.00001 0.00000 0.00027 0.00027 2.84977 R26 2.62733 0.00011 0.00000 0.00085 0.00085 2.62818 R27 2.05005 0.00001 0.00000 -0.00000 -0.00000 2.05005 R28 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R29 2.06292 0.00000 0.00000 -0.00004 -0.00004 2.06287 R30 2.06855 -0.00000 0.00000 0.00010 0.00010 2.06865 R31 2.06261 -0.00000 0.00000 -0.00009 -0.00009 2.06252 A1 2.10779 -0.00000 0.00000 -0.00029 -0.00029 2.10750 A2 2.08584 -0.00002 0.00000 0.00006 0.00005 2.08589 A3 2.08956 0.00003 0.00000 0.00023 0.00023 2.08979 A4 2.11024 -0.00011 0.00000 -0.00022 -0.00022 2.11002 A5 2.06313 0.00001 0.00000 0.00093 0.00093 2.06407 A6 2.10981 0.00010 0.00000 -0.00072 -0.00072 2.10909 A7 2.10798 -0.00006 0.00000 -0.00046 -0.00046 2.10752 A8 2.10773 0.00006 0.00000 -0.00101 -0.00101 2.10671 A9 2.06744 0.00000 0.00000 0.00150 0.00149 2.06893 A10 2.10794 0.00002 0.00000 -0.00062 -0.00062 2.10732 A11 2.08372 -0.00001 0.00000 0.00033 0.00032 2.08404 A12 2.09152 -0.00000 0.00000 0.00030 0.00030 2.09182 A13 2.10607 -0.00002 0.00000 -0.00134 -0.00134 2.10473 A14 2.07477 0.00003 0.00000 0.00296 0.00294 2.07771 A15 2.10231 -0.00001 0.00000 -0.00155 -0.00157 2.10074 A16 2.06931 0.00005 0.00000 0.00302 0.00300 2.07232 A17 2.14468 -0.00014 0.00000 -0.00838 -0.00842 2.13626 A18 2.06907 0.00009 0.00000 0.00557 0.00554 2.07460 A19 2.10692 -0.00006 0.00000 -0.00212 -0.00212 2.10480 A20 2.06589 0.00001 0.00000 0.00113 0.00112 2.06701 A21 2.11037 0.00005 0.00000 0.00100 0.00100 2.11137 A22 2.10864 0.00001 0.00000 -0.00039 -0.00039 2.10825 A23 2.08174 -0.00001 0.00000 0.00015 0.00015 2.08189 A24 2.09281 -0.00000 0.00000 0.00024 0.00024 2.09305 A25 2.10408 0.00019 0.00000 0.00501 0.00501 2.10908 A26 2.08209 -0.00017 0.00000 -0.01457 -0.01457 2.06752 A27 2.09697 -0.00001 0.00000 0.00953 0.00952 2.10649 A28 1.91787 -0.00005 0.00000 0.01478 0.01471 1.93259 A29 1.89511 -0.00004 0.00000 0.00498 0.00486 1.89997 A30 1.95943 0.00002 0.00000 -0.02603 -0.02604 1.93338 A31 1.89949 -0.00017 0.00000 0.01076 0.01059 1.91008 A32 1.87718 0.00006 0.00000 -0.00495 -0.00491 1.87228 A33 1.91402 0.00018 0.00000 0.00145 0.00139 1.91541 A34 2.11583 0.00002 0.00000 -0.00010 -0.00010 2.11573 A35 2.08175 -0.00002 0.00000 -0.00006 -0.00006 2.08169 A36 2.08561 -0.00000 0.00000 0.00015 0.00015 2.08576 A37 2.05600 -0.00003 0.00000 -0.00010 -0.00010 2.05590 A38 2.11301 0.00001 0.00000 -0.00015 -0.00015 2.11286 A39 2.11395 0.00002 0.00000 0.00027 0.00027 2.11423 A40 2.11586 -0.00001 0.00000 0.00009 0.00009 2.11595 A41 2.08559 -0.00000 0.00000 0.00011 0.00011 2.08569 A42 2.08173 0.00001 0.00000 -0.00019 -0.00019 2.08154 A43 2.10775 0.00002 0.00000 -0.00053 -0.00053 2.10722 A44 2.08579 -0.00002 0.00000 0.00030 0.00029 2.08608 A45 2.08960 0.00000 0.00000 0.00026 0.00026 2.08986 A46 1.94440 0.00001 0.00000 -0.00025 -0.00025 1.94415 A47 1.93779 -0.00002 0.00000 0.00063 0.00063 1.93842 A48 1.94433 0.00001 0.00000 -0.00018 -0.00018 1.94415 A49 1.87340 0.00000 0.00000 -0.00011 -0.00011 1.87329 A50 1.88656 -0.00001 0.00000 -0.00013 -0.00013 1.88643 A51 1.87416 0.00000 0.00000 0.00004 0.00004 1.87420 D1 -3.13898 -0.00001 0.00000 0.00353 0.00354 -3.13544 D2 0.00127 -0.00011 0.00000 0.00045 0.00045 0.00173 D3 0.00238 -0.00001 0.00000 -0.00242 -0.00242 -0.00003 D4 -3.14055 -0.00011 0.00000 -0.00550 -0.00550 3.13714 D5 -0.00016 0.00002 0.00000 -0.00149 -0.00149 -0.00165 D6 3.13882 0.00005 0.00000 -0.00322 -0.00322 3.13560 D7 -3.14152 0.00002 0.00000 0.00447 0.00447 -3.13705 D8 -0.00254 0.00004 0.00000 0.00274 0.00274 0.00020 D9 -1.74078 -0.00098 0.00000 0.13983 0.13983 -1.60096 D10 1.39128 -0.00078 0.00000 0.14205 0.14205 1.53333 D11 1.40218 -0.00088 0.00000 0.14299 0.14299 1.54517 D12 -1.74894 -0.00068 0.00000 0.14521 0.14521 -1.60373 D13 -0.00380 0.00013 0.00000 0.00081 0.00081 -0.00300 D14 -3.13553 0.00008 0.00000 -0.00271 -0.00271 -3.13824 D15 3.13645 0.00003 0.00000 -0.00227 -0.00227 3.13418 D16 0.00472 -0.00002 0.00000 -0.00579 -0.00579 -0.00107 D17 -3.14033 0.00003 0.00000 -0.00089 -0.00089 -3.14122 D18 0.00330 0.00005 0.00000 -0.00640 -0.00639 -0.00310 D19 0.01058 -0.00017 0.00000 -0.00305 -0.00306 0.00752 D20 -3.12898 -0.00015 0.00000 -0.00856 -0.00856 -3.13753 D21 -3.13934 -0.00002 0.00000 -0.00037 -0.00038 -3.13971 D22 0.00557 -0.00006 0.00000 -0.00360 -0.00360 0.00198 D23 -0.00706 0.00018 0.00000 0.00179 0.00179 -0.00527 D24 3.13785 0.00014 0.00000 -0.00144 -0.00143 3.13642 D25 -0.00529 0.00007 0.00000 0.00031 0.00032 -0.00497 D26 -3.13847 0.00004 0.00000 -0.00804 -0.00803 3.13669 D27 3.13426 0.00004 0.00000 0.00584 0.00584 3.14011 D28 0.00108 0.00001 0.00000 -0.00250 -0.00250 -0.00142 D29 -0.00368 0.00004 0.00000 0.00367 0.00368 0.00000 D30 -3.12820 -0.00010 0.00000 -0.01079 -0.01074 -3.13894 D31 3.12938 0.00007 0.00000 0.01217 0.01215 3.14153 D32 0.00485 -0.00007 0.00000 -0.00229 -0.00226 0.00259 D33 0.00720 -0.00004 0.00000 -0.00493 -0.00495 0.00225 D34 -3.13669 -0.00006 0.00000 -0.00332 -0.00335 -3.14003 D35 3.13247 0.00010 0.00000 0.00875 0.00881 3.14129 D36 -0.01141 0.00008 0.00000 0.01036 0.01041 -0.00099 D37 3.09329 -0.00049 0.00000 0.03754 0.03753 3.13082 D38 -0.05874 0.00040 0.00000 0.03428 0.03427 -0.02447 D39 -0.03124 -0.00063 0.00000 0.02311 0.02312 -0.00812 D40 3.09991 0.00026 0.00000 0.01985 0.01986 3.11977 D41 -0.00182 -0.00007 0.00000 0.00223 0.00224 0.00043 D42 3.13644 -0.00004 0.00000 0.00548 0.00548 -3.14127 D43 -3.14106 -0.00005 0.00000 0.00058 0.00060 -3.14046 D44 -0.00281 -0.00001 0.00000 0.00383 0.00384 0.00103 D45 1.33009 -0.00071 0.00000 -0.31026 -0.31035 1.01974 D46 -2.87735 -0.00097 0.00000 -0.28560 -0.28555 3.12028 D47 -0.75819 -0.00077 0.00000 -0.29713 -0.29709 -1.05528 D48 -1.82190 0.00018 0.00000 -0.31354 -0.31363 -2.13553 D49 0.25384 -0.00008 0.00000 -0.28887 -0.28883 -0.03499 D50 2.37301 0.00012 0.00000 -0.30041 -0.30037 2.07264 D51 0.00149 0.00005 0.00000 0.00122 0.00122 0.00271 D52 -3.11805 -0.00002 0.00000 0.00025 0.00025 -3.11780 D53 -3.13748 0.00003 0.00000 0.00295 0.00295 -3.13453 D54 0.02616 -0.00004 0.00000 0.00199 0.00199 0.02815 D55 -0.00404 -0.00004 0.00000 0.00005 0.00005 -0.00399 D56 3.13354 -0.00005 0.00000 0.00137 0.00137 3.13491 D57 3.11549 0.00003 0.00000 0.00101 0.00101 3.11650 D58 -0.03011 0.00002 0.00000 0.00233 0.00233 -0.02778 D59 -0.55774 0.00004 0.00000 -0.00164 -0.00164 -0.55939 D60 1.52930 0.00004 0.00000 -0.00153 -0.00153 1.52776 D61 -2.66593 0.00004 0.00000 -0.00118 -0.00118 -2.66711 D62 2.60663 -0.00004 0.00000 -0.00264 -0.00264 2.60400 D63 -1.58951 -0.00004 0.00000 -0.00253 -0.00253 -1.59204 D64 0.49845 -0.00004 0.00000 -0.00217 -0.00217 0.49627 D65 0.00530 -0.00005 0.00000 -0.00107 -0.00107 0.00423 D66 3.13701 -0.00001 0.00000 0.00245 0.00245 3.13947 D67 -3.13229 -0.00004 0.00000 -0.00238 -0.00238 -3.13467 D68 -0.00058 0.00001 0.00000 0.00114 0.00114 0.00056 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.507469 0.001800 NO RMS Displacement 0.109260 0.001200 NO Predicted change in Energy=-1.921218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000808 0.012706 -0.010428 2 6 0 0.008537 -0.020086 1.384924 3 6 0 1.294806 -0.012308 2.143488 4 6 0 1.915293 -1.208382 2.508939 5 6 0 3.112179 -1.200866 3.215306 6 6 0 3.721392 0.005159 3.568655 7 6 0 3.104099 1.204120 3.198156 8 6 0 1.909279 1.194789 2.496135 9 1 0 1.440579 2.130323 2.214304 10 1 0 3.581314 2.135996 3.473286 11 6 0 5.010736 0.060399 4.325454 12 8 0 5.522142 1.126756 4.608832 13 6 0 5.656738 -1.243385 4.747208 14 1 0 5.862328 -1.872891 3.876792 15 1 0 6.588753 -1.023294 5.263047 16 1 0 4.993639 -1.808978 5.407623 17 1 0 3.567293 -2.144833 3.488705 18 1 0 1.453766 -2.151079 2.239777 19 6 0 -1.200403 0.012699 -0.713558 20 6 0 -2.427783 -0.021904 -0.050173 21 6 0 -2.412797 -0.053239 1.344784 22 6 0 -1.216028 -0.054922 2.053297 23 1 0 -1.232686 -0.077601 3.136941 24 1 0 -3.351146 -0.074217 1.888781 25 6 0 -3.725982 -0.052513 -0.816921 26 1 0 -3.644949 0.493005 -1.758988 27 1 0 -4.015819 -1.080004 -1.058959 28 1 0 -4.540135 0.388432 -0.239029 29 1 0 -1.179757 0.044241 -1.797809 30 1 0 0.938771 0.044269 -0.550142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395768 0.000000 3 C 2.513682 1.493308 0.000000 4 C 3.392596 2.512206 1.396121 0.000000 5 C 4.644222 3.791719 2.421633 1.389800 0.000000 6 C 5.163784 4.307507 2.814201 2.420263 1.396600 7 C 4.621140 3.790647 2.421893 2.776410 2.405061 8 C 3.365800 2.514663 1.399650 2.403213 2.775488 9 H 3.392835 2.713462 2.148751 3.385131 3.859154 10 H 5.429201 4.666336 3.407594 3.858816 3.379540 11 C 6.627044 5.803033 4.309803 3.806744 2.535298 12 O 7.285716 6.489120 5.024516 4.782445 3.628728 13 C 7.498045 6.686074 5.226984 4.359986 2.970406 14 H 7.283016 6.626399 5.227655 4.229855 2.907319 15 H 8.503243 7.703603 6.227328 5.427761 4.038730 16 H 7.590672 6.650825 5.250139 4.270748 2.952278 17 H 5.443367 4.648138 3.394329 2.136816 1.083028 18 H 3.444005 2.713040 2.146830 1.083574 2.145902 19 C 1.390475 2.422032 3.793337 4.645761 5.958781 20 C 2.427547 2.827571 4.320869 5.178716 6.537926 21 C 2.767424 2.421893 3.792877 4.628388 5.944851 22 C 2.395891 1.395527 2.512814 3.367975 4.625670 23 H 3.381066 2.147908 2.716510 3.403356 4.488398 24 H 3.852183 3.397686 4.653340 5.422759 6.693547 25 C 3.812034 4.335413 5.828718 6.649915 8.021098 26 H 4.070371 4.847206 6.315524 7.212921 8.559882 27 H 4.291124 4.826120 6.292725 6.922751 8.312178 28 H 4.560583 4.847115 6.315339 7.195394 8.544952 29 H 2.141412 3.397936 4.654082 5.449448 6.715826 30 H 1.084019 2.148012 2.717647 3.446841 4.522462 6 7 8 9 10 6 C 0.000000 7 C 1.398510 0.000000 8 C 2.418527 1.385827 0.000000 9 H 3.398926 2.143156 1.083666 0.000000 10 H 2.137566 1.082508 2.153230 2.483509 0.000000 11 C 1.496063 2.492822 3.775220 4.635467 2.660364 12 O 2.362763 2.800522 4.185798 4.837362 2.464720 13 C 2.587163 3.860804 5.005544 5.964353 4.165391 14 H 2.864547 4.187645 5.190710 6.192048 4.630013 15 H 3.485747 4.622549 5.871386 6.763418 4.714769 16 H 2.879497 4.186987 5.197370 6.191898 4.615099 17 H 2.156989 3.393295 3.858403 4.942060 4.280880 18 H 3.399619 3.859981 3.386450 4.281497 4.942370 19 C 6.523915 5.937149 4.622725 4.475655 6.700961 20 C 7.135054 6.531194 5.174372 4.972339 7.292499 21 C 6.525127 5.954165 4.643654 4.513592 6.727008 22 C 5.165079 4.643209 3.394911 3.443657 5.461775 23 H 4.973542 4.522640 3.449863 3.587831 5.309213 24 H 7.269737 6.709605 5.445303 5.284561 7.446792 25 C 8.642915 8.021844 6.654943 6.375457 8.751687 26 H 9.104107 8.404084 7.031929 6.658112 9.071660 27 H 9.080574 8.604272 7.274625 7.126902 9.412776 28 H 9.104844 8.421040 7.051685 6.694921 9.099077 29 H 7.267856 6.682546 5.413304 5.226370 7.404572 30 H 4.970815 4.481478 3.397850 3.499371 5.248460 11 12 13 14 15 11 C 0.000000 12 O 1.216124 0.000000 13 C 1.514942 2.377989 0.000000 14 H 2.159657 3.106363 1.093695 0.000000 15 H 2.131574 2.487643 1.087742 1.780790 0.000000 16 H 2.160082 3.088028 1.093501 1.761292 1.783982 17 H 2.765271 3.972331 2.600426 2.343448 3.679043 18 H 4.678966 5.736577 4.977559 4.710905 6.064664 19 C 7.998260 8.646478 8.855399 8.631856 9.872387 20 C 8.630437 9.285853 9.479786 9.358052 10.513372 21 C 8.000384 8.660812 8.838004 8.843070 9.865175 22 C 6.629373 7.302744 7.476932 7.532149 8.494400 23 H 6.357038 7.017453 7.170508 7.355928 8.160243 24 H 8.710716 9.358219 9.522580 9.595599 10.539829 25 C 10.138393 10.786903 10.973292 10.829608 12.012584 26 H 10.589073 11.179730 11.483337 11.302558 12.503471 27 H 10.572186 11.312222 11.282581 11.071048 12.346170 28 H 10.590620 11.193583 11.467414 11.413360 12.494717 29 H 8.707285 9.334471 9.551591 9.244861 10.552017 30 H 6.352369 6.985276 7.209658 6.893088 8.176500 16 17 18 19 20 16 H 0.000000 17 H 2.414437 0.000000 18 H 4.762666 2.454966 0.000000 19 C 8.896826 6.711548 4.522028 0.000000 20 C 9.383958 7.278146 4.984343 1.395614 0.000000 21 C 8.628126 6.688246 4.489125 2.389774 1.395390 22 C 7.272425 5.413712 3.399477 2.767726 2.427762 23 H 6.849875 5.238033 3.510162 3.851693 3.404270 24 H 9.221013 7.396756 5.246306 3.377191 2.148227 25 C 10.856422 8.723994 6.370021 2.528534 1.508032 26 H 11.457951 9.301232 6.998442 2.701745 2.160249 27 H 11.113884 8.906105 6.476513 3.039716 2.158492 28 H 11.296288 9.275980 6.965661 3.394137 2.160110 29 H 9.667651 7.434632 5.296883 1.084906 2.148528 30 H 7.441199 5.292785 3.587258 2.145639 3.404120 21 22 23 24 25 21 C 0.000000 22 C 1.390773 0.000000 23 H 2.145945 1.084009 0.000000 24 H 1.084837 2.141534 2.458818 0.000000 25 C 2.529313 3.812877 4.674417 2.731629 0.000000 26 H 3.383783 4.553395 5.487689 3.703280 1.091625 27 H 3.066253 4.309961 5.133831 3.184741 1.094681 28 H 2.688699 4.062143 4.749060 2.480990 1.091438 29 H 3.377244 3.852553 4.936537 4.280176 2.730341 30 H 3.851397 3.380961 4.280731 4.936170 4.673378 26 27 28 29 30 26 H 0.000000 27 H 1.761233 0.000000 28 H 1.767079 1.761675 0.000000 29 H 2.506007 3.138961 3.720269 0.000000 30 H 4.761635 5.105962 5.498514 2.458624 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190241 -0.133940 -1.189291 2 6 0 1.473258 -0.004901 0.001277 3 6 0 -0.019905 -0.025621 0.003235 4 6 0 -0.750427 1.159718 -0.099047 5 6 0 -2.140088 1.140196 -0.096760 6 6 0 -2.833788 -0.067901 0.002111 7 6 0 -2.103428 -1.256630 0.098692 8 6 0 -0.717768 -1.235103 0.098936 9 1 0 -0.162736 -2.162810 0.173982 10 1 0 -2.646093 -2.190292 0.173615 11 6 0 -4.328288 -0.136186 0.005065 12 8 0 -4.903421 -1.205001 0.081316 13 6 0 -5.110323 1.159069 -0.070997 14 1 0 -4.850859 1.715335 -0.976213 15 1 0 -6.173209 0.928051 -0.080230 16 1 0 -4.879470 1.802224 0.782702 17 1 0 -2.679209 2.076412 -0.172902 18 1 0 -0.224400 2.103774 -0.177702 19 6 0 3.580658 -0.121537 -1.186787 20 6 0 4.300705 0.021595 0.000135 21 6 0 3.579076 0.148867 1.187639 22 6 0 2.188345 0.138665 1.191040 23 1 0 1.652154 0.237320 2.127973 24 1 0 4.110905 0.255393 2.127150 25 6 0 5.808102 0.065101 -0.004777 26 1 0 6.221503 -0.547908 -0.807874 27 1 0 6.171720 1.086761 -0.154175 28 1 0 6.219766 -0.292562 0.940658 29 1 0 4.113800 -0.229268 -2.125496 30 1 0 1.655270 -0.250778 -2.124840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2309254 0.1972735 0.1937482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.7312681235 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= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.35D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.990160 -0.139938 0.000270 0.000211 Ang= -16.09 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) = -655.455499758 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0043 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 -0.000068276 0.000419624 -0.000297593 2 6 0.000789973 -0.000345563 0.000728158 3 6 -0.000404244 0.000071640 -0.001285712 4 6 -0.000263856 -0.000309126 0.000715643 5 6 -0.000660588 -0.000431307 -0.000369980 6 6 0.000309295 0.000460063 -0.000473948 7 6 -0.000264301 -0.000087035 -0.000174566 8 6 0.000204779 0.000154346 0.000201905 9 1 -0.000059033 0.000001839 0.000086315 10 1 0.000029899 -0.000014291 -0.000021874 11 6 -0.001110170 0.000211442 0.001490763 12 8 0.000380170 -0.000299359 -0.000422200 13 6 0.001109994 -0.000361320 -0.001031270 14 1 0.000375774 0.000054508 0.000581650 15 1 -0.000184889 -0.000147642 0.000354998 16 1 0.000457808 0.000322914 0.000196250 17 1 -0.000457846 0.000347574 -0.000396682 18 1 -0.000026112 0.000013156 -0.000017605 19 6 0.000211582 0.000099593 0.000019599 20 6 -0.000063158 -0.000284379 -0.000010358 21 6 0.000053924 -0.000090357 0.000157694 22 6 -0.000329961 0.000074018 -0.000058426 23 1 -0.000030313 0.000082027 -0.000015449 24 1 -0.000014845 -0.000011104 -0.000006521 25 6 0.000017138 0.000085192 0.000021464 26 1 -0.000008113 0.000011882 -0.000021648 27 1 0.000053043 0.000025654 0.000041209 28 1 -0.000034158 0.000007668 0.000005314 29 1 0.000009029 -0.000052787 0.000014004 30 1 -0.000022545 -0.000008871 -0.000011137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490763 RMS 0.000390512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795350 RMS 0.000414877 Search for a saddle point. Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00592 0.00107 0.00661 0.00936 0.01542 Eigenvalues --- 0.01753 0.01756 0.01889 0.02098 0.02136 Eigenvalues --- 0.02151 0.02160 0.02168 0.02173 0.02180 Eigenvalues --- 0.02180 0.02184 0.02187 0.02193 0.02195 Eigenvalues --- 0.02214 0.02338 0.02925 0.07076 0.07164 Eigenvalues --- 0.07212 0.07359 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16175 0.22001 0.22004 0.22958 0.22972 Eigenvalues --- 0.23995 0.24012 0.24848 0.24994 0.24995 Eigenvalues --- 0.24999 0.25004 0.25590 0.30758 0.31557 Eigenvalues --- 0.32702 0.33267 0.34283 0.34456 0.34474 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35696 Eigenvalues --- 0.35704 0.42132 0.42321 0.42421 0.42491 Eigenvalues --- 0.45850 0.46010 0.46313 0.46317 0.46665 Eigenvalues --- 0.46682 0.47253 0.47808 0.97120 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D12 D37 1 0.50957 0.48695 0.47989 0.45727 0.11656 D39 D38 D40 D46 D47 1 0.11029 0.10666 0.10039 0.04703 0.04207 RFO step: Lambda0=3.464082219D-05 Lambda=-1.41281852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066354 RMS(Int)= 0.00067108 Iteration 2 RMS(Cart)= 0.00076832 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63762 0.00022 0.00000 0.00071 0.00071 2.63833 R2 2.62762 -0.00016 0.00000 -0.00037 -0.00037 2.62724 R3 2.04850 -0.00001 0.00000 -0.00004 -0.00004 2.04846 R4 2.82194 -0.00077 0.00000 -0.00243 -0.00243 2.81951 R5 2.63716 0.00025 0.00000 0.00045 0.00045 2.63761 R6 2.63829 0.00008 0.00000 0.00059 0.00059 2.63888 R7 2.64495 0.00002 0.00000 0.00013 0.00013 2.64508 R8 2.62634 0.00000 0.00000 -0.00019 -0.00019 2.62615 R9 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R10 2.63919 0.00098 0.00000 0.00135 0.00135 2.64054 R11 2.04663 -0.00060 0.00000 -0.00089 -0.00089 2.04574 R12 2.64280 0.00017 0.00000 0.00036 0.00036 2.64316 R13 2.82715 0.00147 0.00000 0.00270 0.00270 2.82985 R14 2.61883 -0.00015 0.00000 -0.00040 -0.00040 2.61843 R15 2.04564 -0.00000 0.00000 -0.00005 -0.00005 2.04559 R16 2.04783 0.00000 0.00000 0.00004 0.00004 2.04787 R17 2.29814 -0.00020 0.00000 0.00002 0.00002 2.29816 R18 2.86283 0.00089 0.00000 0.00217 0.00217 2.86500 R19 2.06678 -0.00042 0.00000 -0.00082 -0.00082 2.06596 R20 2.05553 -0.00002 0.00000 0.00010 0.00010 2.05563 R21 2.06642 -0.00033 0.00000 -0.00102 -0.00102 2.06540 R22 2.63733 0.00012 0.00000 0.00022 0.00022 2.63755 R23 2.05018 -0.00002 0.00000 -0.00003 -0.00003 2.05015 R24 2.63690 0.00003 0.00000 0.00002 0.00002 2.63692 R25 2.84977 -0.00005 0.00000 -0.00014 -0.00014 2.84963 R26 2.62818 -0.00015 0.00000 -0.00030 -0.00030 2.62788 R27 2.05005 0.00001 0.00000 0.00001 0.00001 2.05006 R28 2.04848 -0.00002 0.00000 -0.00000 -0.00000 2.04848 R29 2.06287 0.00002 0.00000 0.00005 0.00005 2.06292 R30 2.06865 -0.00005 0.00000 -0.00010 -0.00010 2.06855 R31 2.06252 0.00003 0.00000 0.00007 0.00007 2.06259 A1 2.10750 -0.00003 0.00000 0.00013 0.00013 2.10762 A2 2.08589 0.00004 0.00000 -0.00008 -0.00008 2.08580 A3 2.08979 -0.00001 0.00000 -0.00004 -0.00004 2.08975 A4 2.11002 -0.00009 0.00000 -0.00068 -0.00068 2.10934 A5 2.06407 -0.00005 0.00000 -0.00050 -0.00051 2.06356 A6 2.10909 0.00014 0.00000 0.00118 0.00119 2.11028 A7 2.10752 -0.00001 0.00000 -0.00061 -0.00061 2.10691 A8 2.10671 0.00011 0.00000 0.00147 0.00147 2.10818 A9 2.06893 -0.00010 0.00000 -0.00083 -0.00084 2.06809 A10 2.10732 0.00004 0.00000 0.00034 0.00034 2.10766 A11 2.08404 -0.00006 0.00000 -0.00030 -0.00030 2.08374 A12 2.09182 0.00001 0.00000 -0.00003 -0.00003 2.09179 A13 2.10473 0.00023 0.00000 0.00087 0.00087 2.10560 A14 2.07771 -0.00047 0.00000 -0.00189 -0.00189 2.07582 A15 2.10074 0.00024 0.00000 0.00102 0.00102 2.10177 A16 2.07232 -0.00071 0.00000 -0.00196 -0.00196 2.07036 A17 2.13626 0.00192 0.00000 0.00515 0.00515 2.14141 A18 2.07460 -0.00120 0.00000 -0.00319 -0.00319 2.07141 A19 2.10480 0.00045 0.00000 0.00135 0.00134 2.10615 A20 2.06701 -0.00025 0.00000 -0.00080 -0.00080 2.06621 A21 2.11137 -0.00021 0.00000 -0.00054 -0.00054 2.11083 A22 2.10825 0.00009 0.00000 0.00027 0.00027 2.10852 A23 2.08189 -0.00005 0.00000 -0.00009 -0.00009 2.08180 A24 2.09305 -0.00004 0.00000 -0.00018 -0.00018 2.09287 A25 2.10908 -0.00113 0.00000 -0.00278 -0.00282 2.10626 A26 2.06752 0.00280 0.00000 0.00842 0.00839 2.07591 A27 2.10649 -0.00166 0.00000 -0.00545 -0.00548 2.10101 A28 1.93259 0.00080 0.00000 0.00100 0.00099 1.93357 A29 1.89997 -0.00004 0.00000 -0.00280 -0.00279 1.89717 A30 1.93338 -0.00004 0.00000 0.00553 0.00553 1.93891 A31 1.91008 -0.00028 0.00000 -0.00141 -0.00141 1.90867 A32 1.87228 -0.00001 0.00000 0.00245 0.00244 1.87471 A33 1.91541 -0.00045 0.00000 -0.00484 -0.00483 1.91058 A34 2.11573 0.00002 0.00000 0.00008 0.00008 2.11581 A35 2.08169 -0.00002 0.00000 -0.00001 -0.00001 2.08168 A36 2.08576 -0.00000 0.00000 -0.00007 -0.00007 2.08570 A37 2.05590 0.00006 0.00000 0.00002 0.00002 2.05592 A38 2.11286 -0.00000 0.00000 0.00012 0.00012 2.11298 A39 2.11423 -0.00006 0.00000 -0.00009 -0.00009 2.11413 A40 2.11595 -0.00004 0.00000 -0.00007 -0.00007 2.11588 A41 2.08569 0.00000 0.00000 -0.00004 -0.00004 2.08565 A42 2.08154 0.00003 0.00000 0.00012 0.00012 2.08166 A43 2.10722 0.00004 0.00000 0.00035 0.00035 2.10757 A44 2.08608 0.00001 0.00000 -0.00012 -0.00012 2.08597 A45 2.08986 -0.00005 0.00000 -0.00023 -0.00023 2.08963 A46 1.94415 0.00003 0.00000 0.00020 0.00020 1.94435 A47 1.93842 -0.00009 0.00000 -0.00050 -0.00050 1.93792 A48 1.94415 0.00003 0.00000 0.00019 0.00019 1.94434 A49 1.87329 0.00003 0.00000 0.00008 0.00008 1.87337 A50 1.88643 -0.00001 0.00000 0.00005 0.00005 1.88647 A51 1.87420 0.00002 0.00000 -0.00002 -0.00002 1.87419 D1 -3.13544 -0.00006 0.00000 -0.00442 -0.00442 -3.13986 D2 0.00173 -0.00011 0.00000 -0.00369 -0.00369 -0.00196 D3 -0.00003 0.00000 0.00000 -0.00299 -0.00299 -0.00302 D4 3.13714 -0.00004 0.00000 -0.00226 -0.00226 3.13488 D5 -0.00165 0.00002 0.00000 -0.00006 -0.00006 -0.00171 D6 3.13560 0.00006 0.00000 0.00145 0.00145 3.13705 D7 -3.13705 -0.00005 0.00000 -0.00149 -0.00149 -3.13854 D8 0.00020 -0.00001 0.00000 0.00002 0.00002 0.00022 D9 -1.60096 -0.00026 0.00000 0.02738 0.02738 -1.57357 D10 1.53333 -0.00009 0.00000 0.03286 0.03286 1.56619 D11 1.54517 -0.00021 0.00000 0.02664 0.02664 1.57181 D12 -1.60373 -0.00005 0.00000 0.03211 0.03212 -1.57161 D13 -0.00300 0.00013 0.00000 0.00487 0.00487 0.00187 D14 -3.13824 0.00008 0.00000 0.00352 0.00352 -3.13472 D15 3.13418 0.00008 0.00000 0.00559 0.00559 3.13977 D16 -0.00107 0.00004 0.00000 0.00425 0.00425 0.00318 D17 -3.14122 -0.00002 0.00000 -0.00156 -0.00156 3.14040 D18 -0.00310 0.00009 0.00000 0.00174 0.00173 -0.00136 D19 0.00752 -0.00019 0.00000 -0.00693 -0.00693 0.00060 D20 -3.13753 -0.00007 0.00000 -0.00363 -0.00363 -3.14117 D21 -3.13971 -0.00003 0.00000 -0.00050 -0.00050 -3.14022 D22 0.00198 -0.00002 0.00000 -0.00045 -0.00046 0.00152 D23 -0.00527 0.00013 0.00000 0.00485 0.00485 -0.00042 D24 3.13642 0.00014 0.00000 0.00490 0.00490 3.14132 D25 -0.00497 0.00013 0.00000 0.00458 0.00458 -0.00039 D26 3.13669 0.00012 0.00000 0.00537 0.00537 -3.14112 D27 3.14011 0.00001 0.00000 0.00127 0.00127 3.14138 D28 -0.00142 0.00000 0.00000 0.00206 0.00206 0.00064 D29 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D30 -3.13894 -0.00008 0.00000 -0.00169 -0.00169 -3.14063 D31 3.14153 0.00000 0.00000 -0.00082 -0.00082 3.14071 D32 0.00259 -0.00007 0.00000 -0.00249 -0.00250 0.00009 D33 0.00225 -0.00004 0.00000 -0.00206 -0.00206 0.00019 D34 -3.14003 -0.00004 0.00000 -0.00135 -0.00134 -3.14138 D35 3.14129 0.00003 0.00000 -0.00043 -0.00043 3.14085 D36 -0.00099 0.00004 0.00000 0.00028 0.00028 -0.00071 D37 3.13082 -0.00010 0.00000 0.00946 0.00946 3.14027 D38 -0.02447 0.00032 0.00000 0.02537 0.02537 0.00090 D39 -0.00812 -0.00018 0.00000 0.00778 0.00777 -0.00035 D40 3.11977 0.00024 0.00000 0.02368 0.02369 -3.13972 D41 0.00043 -0.00002 0.00000 -0.00040 -0.00040 0.00003 D42 -3.14127 -0.00003 0.00000 -0.00045 -0.00045 3.14147 D43 -3.14046 -0.00003 0.00000 -0.00113 -0.00113 -3.14159 D44 0.00103 -0.00004 0.00000 -0.00118 -0.00118 -0.00015 D45 1.01974 -0.00002 0.00000 0.04801 0.04802 1.06776 D46 3.12028 0.00010 0.00000 0.04510 0.04511 -3.11779 D47 -1.05528 -0.00050 0.00000 0.04076 0.04076 -1.01452 D48 -2.13553 0.00040 0.00000 0.06391 0.06391 -2.07161 D49 -0.03499 0.00053 0.00000 0.06100 0.06100 0.02601 D50 2.07264 -0.00008 0.00000 0.05666 0.05665 2.12929 D51 0.00271 0.00004 0.00000 0.00264 0.00264 0.00534 D52 -3.11780 -0.00001 0.00000 -0.00018 -0.00018 -3.11798 D53 -3.13453 0.00001 0.00000 0.00112 0.00112 -3.13341 D54 0.02815 -0.00005 0.00000 -0.00169 -0.00169 0.02646 D55 -0.00399 -0.00002 0.00000 -0.00144 -0.00145 -0.00543 D56 3.13491 -0.00004 0.00000 -0.00181 -0.00181 3.13310 D57 3.11650 0.00003 0.00000 0.00137 0.00137 3.11787 D58 -0.02778 0.00001 0.00000 0.00101 0.00101 -0.02677 D59 -0.55939 0.00004 0.00000 0.00091 0.00091 -0.55847 D60 1.52776 0.00003 0.00000 0.00082 0.00082 1.52858 D61 -2.66711 0.00002 0.00000 0.00059 0.00059 -2.66653 D62 2.60400 -0.00002 0.00000 -0.00199 -0.00199 2.60200 D63 -1.59204 -0.00003 0.00000 -0.00209 -0.00209 -1.59413 D64 0.49627 -0.00004 0.00000 -0.00232 -0.00232 0.49395 D65 0.00423 -0.00007 0.00000 -0.00234 -0.00234 0.00189 D66 3.13947 -0.00002 0.00000 -0.00099 -0.00099 3.13847 D67 -3.13467 -0.00004 0.00000 -0.00198 -0.00198 -3.13665 D68 0.00056 -0.00000 0.00000 -0.00063 -0.00063 -0.00007 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.160934 0.001800 NO RMS Displacement 0.030629 0.001200 NO Predicted change in Energy=-5.440378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001565 -0.008413 -0.008648 2 6 0 0.004453 -0.015531 1.387465 3 6 0 1.288544 -0.010832 2.147209 4 6 0 1.908777 -1.209077 2.507138 5 6 0 3.105535 -1.205732 3.213550 6 6 0 3.713865 -0.001823 3.578274 7 6 0 3.093313 1.198676 3.217609 8 6 0 1.899969 1.193839 2.513454 9 1 0 1.429785 2.131267 2.240444 10 1 0 3.568015 2.129043 3.501935 11 6 0 5.003015 0.055409 4.338071 12 8 0 5.501063 1.124267 4.635512 13 6 0 5.681939 -1.242323 4.729844 14 1 0 5.947491 -1.824293 3.843271 15 1 0 6.583914 -1.008445 5.291127 16 1 0 5.022166 -1.862061 5.342368 17 1 0 3.560916 -2.151869 3.476957 18 1 0 1.448305 -2.150169 2.230685 19 6 0 -1.199321 -0.010740 -0.714514 20 6 0 -2.428638 -0.022264 -0.053671 21 6 0 -2.417300 -0.024802 1.341681 22 6 0 -1.222391 -0.022616 2.053015 23 1 0 -1.242038 -0.021734 3.136844 24 1 0 -3.357139 -0.025666 1.883519 25 6 0 -3.725264 -0.055254 -0.822831 26 1 0 -3.637157 0.471412 -1.774967 27 1 0 -4.023737 -1.084528 -1.045818 28 1 0 -4.536753 0.403929 -0.255418 29 1 0 -1.175881 -0.000769 -1.799107 30 1 0 0.939472 0.003493 -0.546571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396144 0.000000 3 C 2.512390 1.492019 0.000000 4 C 3.379376 2.510910 1.396435 0.000000 5 C 4.633596 3.790498 2.422051 1.389698 0.000000 6 C 5.164346 4.308081 2.816063 2.421392 1.397313 7 C 4.630774 3.790090 2.421953 2.775819 2.404443 8 C 3.379680 2.514638 1.399717 2.402940 2.775152 9 H 3.418392 2.714384 2.148774 3.385034 3.858839 10 H 5.443787 4.665742 3.407394 3.858204 3.379020 11 C 6.629017 5.804888 4.312953 3.811240 2.540758 12 O 7.289040 6.485497 5.022492 4.783199 3.631724 13 C 7.501871 6.701520 5.242948 4.379302 2.989706 14 H 7.316144 6.679992 5.279304 4.298250 2.975882 15 H 8.512122 7.714516 6.238622 5.444976 4.056398 16 H 7.570156 6.650442 5.251289 4.261234 2.938726 17 H 5.425414 4.645250 3.393515 2.135174 1.082557 18 H 3.421090 2.711533 2.146918 1.083565 2.145786 19 C 1.390277 2.422274 3.791956 4.634148 5.948906 20 C 2.427530 2.827871 4.319889 5.174885 6.534708 21 C 2.767568 2.422204 3.792407 4.634192 5.949807 22 C 2.396054 1.395763 2.512729 3.379072 4.634388 23 H 3.381283 2.148047 2.717231 3.425485 4.506565 24 H 3.852333 3.398010 4.653184 5.433160 6.702813 25 C 3.811958 4.335641 5.827639 6.645481 8.017219 26 H 4.070337 4.847620 6.314947 7.205404 8.553480 27 H 4.290876 4.825965 6.290356 6.916193 8.305627 28 H 4.560575 4.847428 6.314960 7.195717 8.545719 29 H 2.141219 3.398183 4.652623 5.433127 6.701433 30 H 1.083999 2.148282 2.716340 3.425641 4.504727 6 7 8 9 10 6 C 0.000000 7 C 1.398701 0.000000 8 C 2.419436 1.385615 0.000000 9 H 3.399542 2.142872 1.083688 0.000000 10 H 2.137215 1.082481 2.152692 2.482619 0.000000 11 C 1.497490 2.491879 3.775467 4.634350 2.656747 12 O 2.362183 2.795219 4.180413 4.829670 2.455859 13 C 2.595818 3.866047 5.015035 5.971519 4.164438 14 H 2.894945 4.204299 5.221108 6.214916 4.626800 15 H 3.490607 4.621164 5.874084 6.762360 4.705388 16 H 2.878223 4.195616 5.204748 6.202726 4.629326 17 H 2.157859 3.392944 3.857570 4.941249 4.280991 18 H 3.400609 3.859382 3.386199 4.281487 4.941750 19 C 6.524378 5.945670 4.634262 4.498018 6.714507 20 C 7.135950 6.533292 5.177439 4.978763 7.295910 21 C 6.526412 5.948349 4.636480 4.500719 6.717868 22 C 5.166572 4.633911 3.382440 3.421751 5.447660 23 H 4.975563 4.504574 3.426141 3.546489 5.281642 24 H 7.271303 6.699786 5.433340 5.262546 7.431002 25 C 8.643681 8.024368 6.658399 6.382715 8.755951 26 H 9.105969 8.411537 7.040754 6.674769 9.083389 27 H 9.078819 8.604780 7.276652 7.133145 9.415084 28 H 9.106839 8.420893 7.051382 6.694220 9.098405 29 H 7.268139 6.695680 5.430112 5.258616 7.425746 30 H 4.971079 4.498504 3.420998 3.540519 5.274239 11 12 13 14 15 11 C 0.000000 12 O 1.216133 0.000000 13 C 1.516091 2.375366 0.000000 14 H 2.161051 3.085603 1.093261 0.000000 15 H 2.130573 2.480092 1.087794 1.779588 0.000000 16 H 2.164642 3.105985 1.092960 1.762086 1.780546 17 H 2.773670 3.979886 2.625974 2.436643 3.706366 18 H 4.684187 5.738464 4.999363 4.790542 6.086404 19 C 8.000123 8.649056 8.860563 8.668292 9.881391 20 C 8.632665 9.283487 9.494842 9.412385 10.524520 21 C 8.002866 8.652755 8.863390 8.914362 9.878640 22 C 6.631987 7.293111 7.504857 7.606462 8.508562 23 H 6.359999 7.002053 7.208949 7.445642 8.176800 24 H 8.713413 9.346847 9.554410 9.677387 10.554723 25 C 10.140514 10.784707 10.988030 10.884126 12.023652 26 H 10.592208 11.181571 11.493260 11.344617 12.513591 27 H 10.572037 11.308320 11.295279 11.129952 12.356574 28 H 10.593808 11.189183 11.488457 11.475347 12.507125 29 H 8.709011 9.340857 9.549784 9.268446 10.559416 30 H 6.354117 6.994156 7.203027 6.905922 8.183059 16 17 18 19 20 16 H 0.000000 17 H 2.387258 0.000000 18 H 4.747426 2.452818 0.000000 19 C 8.878070 6.694230 4.501253 0.000000 20 C 9.381715 7.271541 4.977646 1.395732 0.000000 21 C 8.644460 6.694989 4.500047 2.389898 1.395400 22 C 7.293689 5.425989 3.419162 2.767652 2.427583 23 H 6.891400 5.265123 3.548141 3.851611 3.404028 24 H 9.249256 7.410753 5.265580 3.377303 2.148216 25 C 10.853192 8.716214 6.362268 2.528657 1.507957 26 H 11.449255 9.288518 6.984259 2.701866 2.160346 27 H 11.101435 8.895036 6.466399 3.039755 2.158032 28 H 11.306761 9.275503 6.965992 3.394285 2.160206 29 H 9.637473 7.409543 5.267400 1.084892 2.148583 30 H 7.404612 5.263680 3.551102 2.145424 3.404083 21 22 23 24 25 21 C 0.000000 22 C 1.390615 0.000000 23 H 2.145661 1.084007 0.000000 24 H 1.084844 2.141468 2.458554 0.000000 25 C 2.529191 3.812602 4.674031 2.731432 0.000000 26 H 3.383456 4.552868 5.486864 3.702704 1.091652 27 H 3.066563 4.310216 5.134398 3.185366 1.094630 28 H 2.688236 4.061502 4.748028 2.480139 1.091476 29 H 3.377314 3.852465 4.936439 4.280215 2.730465 30 H 3.851521 3.381151 4.281024 4.936299 4.673279 26 27 28 29 30 26 H 0.000000 27 H 1.761264 0.000000 28 H 1.767161 1.761653 0.000000 29 H 2.506275 3.138831 3.720513 0.000000 30 H 4.761664 5.105535 5.498560 2.458371 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.189570 -0.007848 -1.196991 2 6 0 1.474273 -0.009126 0.001995 3 6 0 -0.017632 -0.027597 0.003000 4 6 0 -0.745742 1.163986 -0.000777 5 6 0 -2.135346 1.147816 -0.001269 6 6 0 -2.833477 -0.062594 0.001542 7 6 0 -2.104696 -1.256424 0.004845 8 6 0 -0.719193 -1.238799 0.005545 9 1 0 -0.166882 -2.171175 0.008231 10 1 0 -2.649414 -2.191862 0.006810 11 6 0 -4.329280 -0.133632 -0.000059 12 8 0 -4.899489 -1.207801 0.001116 13 6 0 -5.125035 1.156821 -0.006122 14 1 0 -4.908133 1.742162 -0.903646 15 1 0 -6.184903 0.913114 0.018021 16 1 0 -4.874241 1.777608 0.857757 17 1 0 -2.670109 2.089063 -0.004680 18 1 0 -0.217380 2.109999 -0.003185 19 6 0 3.579764 0.007309 -1.195523 20 6 0 4.301951 0.023712 -0.001269 21 6 0 3.582504 0.017821 1.194350 22 6 0 2.191978 0.002793 1.199038 23 1 0 1.657677 -0.004432 2.142193 24 1 0 4.116085 0.022195 2.138891 25 6 0 5.809176 0.070618 -0.003963 26 1 0 6.222427 -0.450961 -0.869342 27 1 0 6.170058 1.103326 -0.042601 28 1 0 6.223492 -0.386108 0.896628 29 1 0 4.111289 0.003658 -2.141281 30 1 0 1.653067 -0.023297 -2.138787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2327379 0.1970598 0.1936093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4897686628 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.42D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999059 -0.043373 -0.000109 -0.000071 Ang= -4.97 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) = -655.455540642 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0043 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 -0.000009794 0.000055762 -0.000010139 2 6 0.000103843 -0.000125091 0.000034749 3 6 -0.000030566 -0.000003309 -0.000137695 4 6 -0.000024211 -0.000013460 0.000046057 5 6 -0.000023959 -0.000046022 -0.000063263 6 6 0.000002989 0.000051533 -0.000030378 7 6 -0.000029497 -0.000006803 0.000010444 8 6 -0.000016895 0.000045735 0.000039880 9 1 0.000006832 -0.000000565 -0.000005621 10 1 0.000003031 0.000002300 -0.000003496 11 6 0.000029395 0.000026368 -0.000014664 12 8 -0.000035205 -0.000021884 0.000029642 13 6 0.000025512 -0.000014603 0.000092323 14 1 -0.000025824 -0.000032296 0.000004905 15 1 0.000019556 -0.000012402 -0.000039615 16 1 0.000055602 0.000036167 0.000017837 17 1 -0.000037058 0.000029370 -0.000010143 18 1 0.000004325 -0.000002984 -0.000007910 19 6 0.000018906 -0.000005254 -0.000003138 20 6 -0.000001409 0.000004920 -0.000003516 21 6 0.000007464 0.000002023 0.000024705 22 6 -0.000036061 0.000053689 0.000033484 23 1 -0.000005865 -0.000013852 -0.000004483 24 1 -0.000001067 -0.000006488 0.000000424 25 6 -0.000000071 0.000000448 0.000002582 26 1 -0.000000063 -0.000000002 -0.000001662 27 1 0.000002394 0.000000966 0.000002378 28 1 -0.000000202 0.000000641 -0.000000147 29 1 0.000001676 0.000006041 0.000002363 30 1 -0.000003777 -0.000010945 -0.000005901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137695 RMS 0.000033466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156723 RMS 0.000029287 Search for a saddle point. Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00368 0.00106 0.00658 0.00842 0.01540 Eigenvalues --- 0.01748 0.01755 0.01898 0.02104 0.02135 Eigenvalues --- 0.02141 0.02160 0.02166 0.02173 0.02180 Eigenvalues --- 0.02181 0.02186 0.02190 0.02193 0.02196 Eigenvalues --- 0.02216 0.02372 0.03170 0.07076 0.07143 Eigenvalues --- 0.07165 0.07211 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16103 0.22000 0.22004 0.22958 0.22982 Eigenvalues --- 0.23993 0.24012 0.24805 0.24994 0.24995 Eigenvalues --- 0.24999 0.25008 0.25925 0.30776 0.31557 Eigenvalues --- 0.32766 0.33253 0.34283 0.34456 0.34491 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35696 Eigenvalues --- 0.35721 0.42152 0.42321 0.42422 0.42490 Eigenvalues --- 0.45863 0.46012 0.46311 0.46319 0.46665 Eigenvalues --- 0.46683 0.47252 0.47808 0.97123 Eigenvectors required to have negative eigenvalues: D10 D9 D12 D11 D38 1 -0.48178 -0.47946 -0.47638 -0.47406 -0.15891 D40 D37 D39 D46 D45 1 -0.15091 -0.12135 -0.11335 0.03830 0.03791 RFO step: Lambda0=3.715601497D-07 Lambda=-9.91114716D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00914536 RMS(Int)= 0.00013672 Iteration 2 RMS(Cart)= 0.00014446 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00001 0.00000 -0.00003 -0.00003 2.63830 R2 2.62724 -0.00001 0.00000 0.00000 0.00000 2.62725 R3 2.04846 -0.00000 0.00000 -0.00001 -0.00001 2.04845 R4 2.81951 -0.00010 0.00000 -0.00005 -0.00005 2.81946 R5 2.63761 0.00004 0.00000 0.00002 0.00002 2.63763 R6 2.63888 -0.00001 0.00000 -0.00013 -0.00013 2.63875 R7 2.64508 0.00003 0.00000 -0.00006 -0.00006 2.64502 R8 2.62615 -0.00000 0.00000 0.00008 0.00008 2.62623 R9 2.04764 0.00000 0.00000 0.00001 0.00001 2.04765 R10 2.64054 0.00008 0.00000 0.00037 0.00037 2.64091 R11 2.04574 -0.00004 0.00000 -0.00032 -0.00032 2.04541 R12 2.64316 0.00001 0.00000 -0.00000 -0.00000 2.64316 R13 2.82985 0.00010 0.00000 0.00075 0.00075 2.83059 R14 2.61843 -0.00001 0.00000 0.00002 0.00002 2.61845 R15 2.04559 0.00000 0.00000 0.00002 0.00002 2.04561 R16 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R17 2.29816 -0.00003 0.00000 -0.00010 -0.00010 2.29806 R18 2.86500 0.00007 0.00000 0.00032 0.00032 2.86531 R19 2.06596 0.00001 0.00000 -0.00031 -0.00031 2.06565 R20 2.05563 -0.00001 0.00000 -0.00009 -0.00009 2.05555 R21 2.06540 -0.00004 0.00000 0.00023 0.00023 2.06562 R22 2.63755 0.00001 0.00000 0.00001 0.00001 2.63756 R23 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R24 2.63692 0.00001 0.00000 0.00003 0.00003 2.63695 R25 2.84963 -0.00000 0.00000 0.00000 0.00000 2.84963 R26 2.62788 -0.00002 0.00000 -0.00002 -0.00002 2.62786 R27 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R28 2.04848 -0.00000 0.00000 -0.00001 -0.00001 2.04847 R29 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R30 2.06855 -0.00000 0.00000 -0.00001 -0.00001 2.06854 R31 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 A1 2.10762 -0.00001 0.00000 -0.00010 -0.00010 2.10752 A2 2.08580 0.00001 0.00000 0.00012 0.00012 2.08593 A3 2.08975 -0.00000 0.00000 -0.00003 -0.00003 2.08972 A4 2.10934 0.00004 0.00000 -0.00009 -0.00009 2.10925 A5 2.06356 0.00001 0.00000 0.00015 0.00015 2.06371 A6 2.11028 -0.00005 0.00000 -0.00006 -0.00006 2.11021 A7 2.10691 0.00003 0.00000 -0.00004 -0.00004 2.10687 A8 2.10818 -0.00004 0.00000 -0.00008 -0.00008 2.10810 A9 2.06809 0.00001 0.00000 0.00012 0.00012 2.06821 A10 2.10766 -0.00001 0.00000 -0.00009 -0.00009 2.10757 A11 2.08374 0.00001 0.00000 0.00001 0.00001 2.08375 A12 2.09179 0.00000 0.00000 0.00008 0.00008 2.09187 A13 2.10560 0.00002 0.00000 0.00014 0.00014 2.10574 A14 2.07582 -0.00003 0.00000 -0.00037 -0.00037 2.07545 A15 2.10177 0.00001 0.00000 0.00023 0.00023 2.10199 A16 2.07036 -0.00004 0.00000 -0.00032 -0.00032 2.07004 A17 2.14141 0.00010 0.00000 0.00092 0.00092 2.14233 A18 2.07141 -0.00007 0.00000 -0.00060 -0.00060 2.07082 A19 2.10615 0.00002 0.00000 0.00021 0.00021 2.10636 A20 2.06621 -0.00001 0.00000 -0.00010 -0.00010 2.06611 A21 2.11083 -0.00001 0.00000 -0.00011 -0.00011 2.11072 A22 2.10852 -0.00000 0.00000 -0.00007 -0.00007 2.10845 A23 2.08180 0.00000 0.00000 0.00001 0.00001 2.08181 A24 2.09287 -0.00000 0.00000 0.00006 0.00006 2.09293 A25 2.10626 -0.00008 0.00000 -0.00070 -0.00070 2.10557 A26 2.07591 0.00016 0.00000 0.00098 0.00098 2.07689 A27 2.10101 -0.00007 0.00000 -0.00028 -0.00028 2.10073 A28 1.93357 0.00002 0.00000 0.00319 0.00319 1.93676 A29 1.89717 0.00001 0.00000 0.00071 0.00070 1.89788 A30 1.93891 0.00002 0.00000 -0.00364 -0.00364 1.93527 A31 1.90867 -0.00002 0.00000 0.00077 0.00076 1.90943 A32 1.87471 -0.00001 0.00000 -0.00032 -0.00032 1.87440 A33 1.91058 -0.00002 0.00000 -0.00070 -0.00070 1.90988 A34 2.11581 0.00000 0.00000 -0.00001 -0.00001 2.11579 A35 2.08168 -0.00000 0.00000 -0.00002 -0.00002 2.08166 A36 2.08570 0.00000 0.00000 0.00003 0.00003 2.08573 A37 2.05592 0.00001 0.00000 0.00008 0.00008 2.05599 A38 2.11298 -0.00000 0.00000 -0.00004 -0.00004 2.11295 A39 2.11413 -0.00001 0.00000 -0.00004 -0.00004 2.11410 A40 2.11588 -0.00001 0.00000 -0.00004 -0.00004 2.11583 A41 2.08565 0.00000 0.00000 0.00004 0.00004 2.08569 A42 2.08166 0.00000 0.00000 -0.00000 -0.00000 2.08165 A43 2.10757 -0.00001 0.00000 -0.00007 -0.00007 2.10750 A44 2.08597 0.00001 0.00000 0.00010 0.00010 2.08607 A45 2.08963 -0.00000 0.00000 -0.00002 -0.00002 2.08961 A46 1.94435 0.00000 0.00000 -0.00001 -0.00001 1.94434 A47 1.93792 -0.00000 0.00000 0.00002 0.00002 1.93794 A48 1.94434 0.00000 0.00000 -0.00003 -0.00003 1.94432 A49 1.87337 0.00000 0.00000 0.00002 0.00002 1.87339 A50 1.88647 -0.00000 0.00000 -0.00000 -0.00000 1.88647 A51 1.87419 0.00000 0.00000 0.00001 0.00001 1.87419 D1 -3.13986 0.00003 0.00000 0.00058 0.00058 -3.13928 D2 -0.00196 -0.00001 0.00000 -0.00047 -0.00047 -0.00243 D3 -0.00302 0.00003 0.00000 0.00034 0.00034 -0.00268 D4 3.13488 -0.00001 0.00000 -0.00071 -0.00071 3.13417 D5 -0.00171 0.00000 0.00000 0.00021 0.00021 -0.00150 D6 3.13705 -0.00000 0.00000 0.00013 0.00013 3.13718 D7 -3.13854 0.00000 0.00000 0.00045 0.00045 -3.13809 D8 0.00022 -0.00000 0.00000 0.00037 0.00037 0.00059 D9 -1.57357 -0.00005 0.00000 0.00085 0.00085 -1.57272 D10 1.56619 -0.00001 0.00000 0.00177 0.00177 1.56796 D11 1.57181 -0.00001 0.00000 0.00193 0.00193 1.57374 D12 -1.57161 0.00002 0.00000 0.00285 0.00285 -1.56876 D13 0.00187 0.00001 0.00000 0.00048 0.00048 0.00235 D14 -3.13472 0.00000 0.00000 0.00027 0.00027 -3.13445 D15 3.13977 -0.00002 0.00000 -0.00057 -0.00057 3.13920 D16 0.00318 -0.00003 0.00000 -0.00078 -0.00078 0.00240 D17 3.14040 0.00002 0.00000 0.00017 0.00017 3.14057 D18 -0.00136 0.00002 0.00000 0.00017 0.00017 -0.00119 D19 0.00060 -0.00001 0.00000 -0.00073 -0.00073 -0.00014 D20 -3.14117 -0.00001 0.00000 -0.00073 -0.00073 3.14129 D21 -3.14022 -0.00002 0.00000 -0.00044 -0.00043 -3.14065 D22 0.00152 -0.00003 0.00000 -0.00031 -0.00031 0.00122 D23 -0.00042 0.00001 0.00000 0.00047 0.00047 0.00005 D24 3.14132 0.00001 0.00000 0.00059 0.00059 -3.14127 D25 -0.00039 0.00000 0.00000 0.00062 0.00062 0.00023 D26 -3.14112 -0.00000 0.00000 -0.00034 -0.00034 -3.14146 D27 3.14138 0.00000 0.00000 0.00061 0.00061 -3.14120 D28 0.00064 -0.00000 0.00000 -0.00034 -0.00034 0.00030 D29 -0.00001 -0.00000 0.00000 -0.00022 -0.00022 -0.00023 D30 -3.14063 -0.00000 0.00000 -0.00115 -0.00115 3.14140 D31 3.14071 0.00001 0.00000 0.00075 0.00075 3.14146 D32 0.00009 0.00001 0.00000 -0.00018 -0.00018 -0.00009 D33 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D34 -3.14138 0.00000 0.00000 -0.00016 -0.00016 -3.14154 D35 3.14085 0.00000 0.00000 0.00085 0.00085 -3.14149 D36 -0.00071 0.00000 0.00000 0.00073 0.00073 0.00002 D37 3.14027 -0.00003 0.00000 0.00579 0.00579 -3.13712 D38 0.00090 -0.00003 0.00000 0.00407 0.00407 0.00497 D39 -0.00035 -0.00002 0.00000 0.00486 0.00486 0.00451 D40 -3.13972 -0.00003 0.00000 0.00314 0.00314 -3.13658 D41 0.00003 -0.00001 0.00000 -0.00008 -0.00008 -0.00005 D42 3.14147 -0.00000 0.00000 -0.00021 -0.00021 3.14126 D43 -3.14159 -0.00001 0.00000 0.00004 0.00004 -3.14155 D44 -0.00015 -0.00000 0.00000 -0.00009 -0.00009 -0.00024 D45 1.06776 -0.00004 0.00000 -0.03698 -0.03698 1.03079 D46 -3.11779 -0.00004 0.00000 -0.03363 -0.03363 3.13176 D47 -1.01452 -0.00004 0.00000 -0.03629 -0.03629 -1.05081 D48 -2.07161 -0.00004 0.00000 -0.03869 -0.03869 -2.11030 D49 0.02601 -0.00005 0.00000 -0.03534 -0.03534 -0.00933 D50 2.12929 -0.00005 0.00000 -0.03800 -0.03800 2.09128 D51 0.00534 -0.00000 0.00000 0.00005 0.00005 0.00540 D52 -3.11798 -0.00000 0.00000 0.00003 0.00003 -3.11795 D53 -3.13341 0.00000 0.00000 0.00013 0.00013 -3.13327 D54 0.02646 0.00000 0.00000 0.00011 0.00011 0.02657 D55 -0.00543 0.00000 0.00000 -0.00004 -0.00004 -0.00548 D56 3.13310 0.00000 0.00000 -0.00003 -0.00003 3.13308 D57 3.11787 0.00000 0.00000 -0.00002 -0.00002 3.11785 D58 -0.02677 0.00000 0.00000 -0.00000 -0.00000 -0.02678 D59 -0.55847 0.00000 0.00000 -0.00057 -0.00057 -0.55905 D60 1.52858 0.00000 0.00000 -0.00054 -0.00054 1.52804 D61 -2.66653 0.00000 0.00000 -0.00054 -0.00054 -2.66707 D62 2.60200 0.00000 0.00000 -0.00060 -0.00060 2.60140 D63 -1.59413 0.00000 0.00000 -0.00057 -0.00057 -1.59470 D64 0.49395 -0.00000 0.00000 -0.00057 -0.00057 0.49339 D65 0.00189 -0.00001 0.00000 -0.00023 -0.00023 0.00166 D66 3.13847 -0.00000 0.00000 -0.00002 -0.00002 3.13845 D67 -3.13665 -0.00001 0.00000 -0.00025 -0.00025 -3.13690 D68 -0.00007 -0.00000 0.00000 -0.00004 -0.00004 -0.00011 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.054638 0.001800 NO RMS Displacement 0.009147 0.001200 NO Predicted change in Energy=-4.809971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001334 -0.009419 -0.009289 2 6 0 0.004388 -0.016697 1.386808 3 6 0 1.288361 -0.012036 2.146697 4 6 0 1.909042 -1.210263 2.505643 5 6 0 3.105648 -1.206880 3.212394 6 6 0 3.713063 -0.002895 3.579138 7 6 0 3.091515 1.197453 3.219688 8 6 0 1.898513 1.192637 2.514933 9 1 0 1.427570 2.130031 2.243122 10 1 0 3.565197 2.127874 3.505574 11 6 0 5.001525 0.055539 4.340791 12 8 0 5.494129 1.125166 4.644256 13 6 0 5.685472 -1.240891 4.728767 14 1 0 5.922163 -1.838171 3.844407 15 1 0 6.603751 -1.005532 5.262214 16 1 0 5.038367 -1.846524 5.368524 17 1 0 3.560951 -2.153045 3.475127 18 1 0 1.449104 -2.151325 2.228181 19 6 0 -1.199014 -0.011020 -0.715289 20 6 0 -2.428410 -0.021701 -0.054563 21 6 0 -2.417318 -0.024084 1.340805 22 6 0 -1.222512 -0.022612 2.052292 23 1 0 -1.242328 -0.021571 3.136113 24 1 0 -3.357227 -0.024274 1.882521 25 6 0 -3.724951 -0.053944 -0.823899 26 1 0 -3.636531 0.473073 -1.775811 27 1 0 -4.023776 -1.083020 -1.047314 28 1 0 -4.536330 0.405324 -0.256398 29 1 0 -1.175425 -0.001065 -1.799878 30 1 0 0.939750 0.002263 -0.547127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.512289 1.491992 0.000000 4 C 3.378823 2.510796 1.396364 0.000000 5 C 4.633194 3.790397 2.421960 1.389739 0.000000 6 C 5.164649 4.308222 2.816230 2.421698 1.397511 7 C 4.631258 3.789982 2.421887 2.775824 2.404386 8 C 3.380244 2.514530 1.399685 2.402940 2.775123 9 H 3.419411 2.714252 2.148750 3.385010 3.858809 10 H 5.444486 4.665588 3.407307 3.858221 3.379012 11 C 6.629933 5.805395 4.313490 3.812280 2.541915 12 O 7.289916 6.484757 5.021903 4.783382 3.632287 13 C 7.503696 6.703884 5.245165 4.382310 2.992664 14 H 7.299529 6.661653 5.262044 4.276880 2.954780 15 H 8.509296 7.716745 6.240741 5.448017 4.059437 16 H 7.595683 6.674074 5.273334 4.288775 2.965374 17 H 5.424588 4.644803 3.393127 2.134840 1.082385 18 H 3.420205 2.711411 2.146866 1.083571 2.145877 19 C 1.390279 2.422193 3.791833 4.633853 5.948687 20 C 2.427529 2.827734 4.319725 5.175019 6.534788 21 C 2.767660 2.422154 3.792316 4.634787 5.950210 22 C 2.396157 1.395775 2.512670 3.379744 4.634792 23 H 3.381385 2.148113 2.717245 3.426604 4.507291 24 H 3.852425 3.397976 4.653109 5.434007 6.703422 25 C 3.811941 4.335502 5.827478 6.645660 8.017356 26 H 4.070387 4.847507 6.314742 7.205404 8.553444 27 H 4.290705 4.825774 6.290271 6.916503 8.305970 28 H 4.560620 4.847303 6.314751 7.195957 8.545849 29 H 2.141207 3.398112 4.652506 5.432642 6.701077 30 H 1.083995 2.148340 2.716325 3.424784 4.504124 6 7 8 9 10 6 C 0.000000 7 C 1.398700 0.000000 8 C 2.419591 1.385625 0.000000 9 H 3.399675 2.142917 1.083686 0.000000 10 H 2.137160 1.082492 2.152643 2.482587 0.000000 11 C 1.497886 2.491782 3.775637 4.634316 2.656162 12 O 2.362032 2.794132 4.179357 4.828260 2.454139 13 C 2.597052 3.866711 5.016391 5.972543 4.164174 14 H 2.884220 4.197363 5.209900 6.205812 4.625971 15 H 3.492005 4.621780 5.875267 6.763099 4.704979 16 H 2.890900 4.203989 5.219019 6.214417 4.629973 17 H 2.158032 3.392854 3.857365 4.941041 4.281029 18 H 3.400933 3.859393 3.386189 4.281436 4.941773 19 C 6.524620 5.945847 4.634414 4.498360 6.714779 20 C 7.135953 6.532735 5.176793 4.977740 7.295106 21 C 6.526266 5.947234 4.635232 4.498617 6.716221 22 C 5.166387 4.632732 3.381075 3.419536 5.445987 23 H 4.975191 4.502799 3.424186 3.543329 5.279101 24 H 7.271036 6.698276 5.431723 5.259786 7.428728 25 C 8.643691 8.023765 6.657710 6.381602 8.755051 26 H 9.105963 8.411084 7.040239 6.674013 9.082746 27 H 9.079064 8.604373 7.276106 7.132169 9.414411 28 H 9.106616 8.419897 7.050343 6.692557 9.096941 29 H 7.268502 6.696212 5.430617 5.259563 7.426553 30 H 4.971655 4.499719 3.422342 3.542719 5.275944 11 12 13 14 15 11 C 0.000000 12 O 1.216080 0.000000 13 C 1.516258 2.375285 0.000000 14 H 2.163356 3.099086 1.093096 0.000000 15 H 2.131201 2.480526 1.087748 1.779895 0.000000 16 H 2.162276 3.092447 1.093081 1.761845 1.780167 17 H 2.775333 3.981295 2.630063 2.410568 3.710673 18 H 4.685410 5.738906 5.002863 4.766394 6.090039 19 C 8.000941 8.649497 8.862645 8.651038 9.879409 20 C 8.633020 9.282286 9.497460 9.393274 10.526916 21 C 8.002842 8.650119 8.866459 8.894148 9.885361 22 C 6.631891 7.290332 7.507860 7.586456 8.515875 23 H 6.359473 6.997811 7.212330 7.425069 8.188372 24 H 8.713105 9.343174 9.557807 9.656412 10.564387 25 C 10.140877 10.783434 10.990769 10.864776 12.026153 26 H 10.592599 11.180851 11.495518 11.326841 12.513330 27 H 10.572797 11.307545 11.298563 11.109495 12.359630 28 H 10.593732 11.186808 11.491176 11.455564 12.511874 29 H 8.710093 9.342280 9.551559 9.252495 10.554509 30 H 6.355517 6.996695 7.204330 6.891822 8.175879 16 17 18 19 20 16 H 0.000000 17 H 2.421088 0.000000 18 H 4.778856 2.452504 0.000000 19 C 8.904312 6.693662 4.500827 0.000000 20 C 9.407051 7.271436 4.978085 1.395739 0.000000 21 C 8.667816 6.695334 4.501311 2.389970 1.395415 22 C 7.315918 5.426299 3.420510 2.767705 2.427556 23 H 6.910951 5.265891 3.550211 3.851659 3.403998 24 H 9.271397 7.411426 5.267318 3.377377 2.148255 25 C 10.879116 8.716204 6.362786 2.528635 1.507957 26 H 11.475012 9.288304 6.984490 2.701952 2.160336 27 H 11.129615 8.895252 6.467036 3.039523 2.158042 28 H 11.330727 9.275531 6.966707 3.394348 2.160188 29 H 9.664518 7.408775 5.266595 1.084891 2.148609 30 H 7.430451 5.262563 3.549608 2.145406 3.404070 21 22 23 24 25 21 C 0.000000 22 C 1.390602 0.000000 23 H 2.145631 1.084002 0.000000 24 H 1.084843 2.141455 2.458515 0.000000 25 C 2.529178 3.812566 4.673987 2.731448 0.000000 26 H 3.383334 4.552754 5.486700 3.702534 1.091651 27 H 3.066784 4.310348 5.134606 3.185775 1.094626 28 H 2.688059 4.061350 4.747822 2.479881 1.091476 29 H 3.377383 3.852518 4.936486 4.280287 2.730460 30 H 3.851608 3.381269 4.281155 4.936385 4.673242 26 27 28 29 30 26 H 0.000000 27 H 1.761276 0.000000 28 H 1.767157 1.761654 0.000000 29 H 2.506477 3.138484 3.720640 0.000000 30 H 4.761688 5.105351 5.498584 2.458324 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190028 0.004183 -1.197306 2 6 0 1.474461 -0.008064 0.001437 3 6 0 -0.017416 -0.026590 0.001793 4 6 0 -0.745481 1.164931 0.007640 5 6 0 -2.135124 1.148647 0.006750 6 6 0 -2.833425 -0.061878 0.000257 7 6 0 -2.104337 -1.255510 -0.005605 8 6 0 -0.718824 -1.237830 -0.004816 9 1 0 -0.166417 -2.170140 -0.009091 10 1 0 -2.648915 -2.191030 -0.010674 11 6 0 -4.329563 -0.134207 -0.000731 12 8 0 -4.898083 -1.209212 -0.001799 13 6 0 -5.127771 1.154941 -0.001050 14 1 0 -4.886933 1.763921 -0.876263 15 1 0 -6.187487 0.909830 -0.011906 16 1 0 -4.902031 1.753209 0.885485 17 1 0 -2.669532 2.089894 0.011268 18 1 0 -0.217119 2.110938 0.013077 19 6 0 3.580230 0.018678 -1.195242 20 6 0 4.302021 0.023232 -0.000636 21 6 0 3.582248 0.006088 1.194694 22 6 0 2.191726 -0.008348 1.198817 23 1 0 1.657158 -0.024485 2.141704 24 1 0 4.115539 0.001083 2.139395 25 6 0 5.809268 0.069501 -0.002429 26 1 0 6.222554 -0.444384 -0.872383 27 1 0 6.170628 1.102350 -0.031545 28 1 0 6.223072 -0.395600 0.894101 29 1 0 4.112044 0.023821 -2.140830 30 1 0 1.653859 -0.002360 -2.139392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2329167 0.1970399 0.1935922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4588064615 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= 516 RedAO= T EigKep= 1.12D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.41D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.004100 0.000042 -0.000033 Ang= -0.47 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) = -655.455543402 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0043 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 -0.000053880 0.000034844 -0.000015290 2 6 0.000133492 -0.000032100 0.000036124 3 6 -0.000123582 0.000002893 -0.000088152 4 6 0.000062979 0.000003682 0.000065220 5 6 0.000019016 0.000100998 0.000014488 6 6 -0.000006924 -0.000088196 -0.000005440 7 6 -0.000029504 0.000035457 0.000032006 8 6 0.000019432 0.000018384 0.000031087 9 1 0.000020256 0.000001011 -0.000016997 10 1 -0.000007944 -0.000005475 0.000004788 11 6 0.000027091 -0.000001711 -0.000100903 12 8 0.000035018 0.000030657 0.000035695 13 6 -0.000108786 -0.000037669 -0.000182289 14 1 -0.000018483 0.000012245 0.000011358 15 1 -0.000047202 0.000052799 0.000069868 16 1 0.000007844 -0.000040179 0.000053431 17 1 0.000068593 -0.000073038 0.000052278 18 1 0.000020149 -0.000002617 -0.000006689 19 6 0.000016280 -0.000004907 0.000002838 20 6 -0.000011984 -0.000003600 -0.000007585 21 6 0.000013746 0.000000767 0.000007885 22 6 -0.000032467 0.000021981 0.000007168 23 1 0.000004890 -0.000011948 -0.000002821 24 1 -0.000002992 -0.000002506 -0.000004189 25 6 -0.000001465 0.000006717 0.000005879 26 1 -0.000001692 -0.000001478 -0.000004316 27 1 0.000002585 -0.000000563 0.000001350 28 1 -0.000001322 0.000000168 -0.000001722 29 1 -0.000005020 0.000009305 0.000001404 30 1 0.000001879 -0.000025922 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182289 RMS 0.000043801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210347 RMS 0.000040253 Search for a saddle point. Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00448 0.00141 0.00657 0.00839 0.01541 Eigenvalues --- 0.01733 0.01764 0.01806 0.02104 0.02137 Eigenvalues --- 0.02141 0.02161 0.02166 0.02173 0.02180 Eigenvalues --- 0.02182 0.02186 0.02190 0.02194 0.02203 Eigenvalues --- 0.02216 0.02385 0.03193 0.07076 0.07115 Eigenvalues --- 0.07164 0.07206 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16111 0.22000 0.22004 0.22957 0.22986 Eigenvalues --- 0.23987 0.24014 0.24763 0.24993 0.24995 Eigenvalues --- 0.24998 0.25009 0.26155 0.30789 0.31557 Eigenvalues --- 0.32813 0.33249 0.34283 0.34452 0.34492 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35696 Eigenvalues --- 0.35739 0.42175 0.42321 0.42423 0.42489 Eigenvalues --- 0.45869 0.46015 0.46309 0.46318 0.46663 Eigenvalues --- 0.46682 0.47252 0.47809 0.97125 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D9 D38 1 0.48537 0.48193 0.47286 0.46942 0.16135 D40 D37 D39 D47 D45 1 0.14683 0.13174 0.11722 -0.03864 -0.03206 RFO step: Lambda0=6.297408675D-09 Lambda=-1.87651237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279065 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00002 0.00000 0.00003 0.00003 2.63833 R2 2.62725 -0.00000 0.00000 -0.00001 -0.00001 2.62724 R3 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R4 2.81946 -0.00007 0.00000 -0.00020 -0.00020 2.81925 R5 2.63763 0.00003 0.00000 0.00006 0.00006 2.63769 R6 2.63875 0.00006 0.00000 0.00013 0.00013 2.63888 R7 2.64502 0.00005 0.00000 0.00011 0.00011 2.64513 R8 2.62623 -0.00004 0.00000 -0.00008 -0.00008 2.62615 R9 2.04765 -0.00000 0.00000 -0.00001 -0.00001 2.04764 R10 2.64091 -0.00013 0.00000 -0.00027 -0.00027 2.64064 R11 2.04541 0.00011 0.00000 0.00027 0.00027 2.04568 R12 2.64316 0.00000 0.00000 0.00001 0.00001 2.64317 R13 2.83059 -0.00015 0.00000 -0.00042 -0.00042 2.83017 R14 2.61845 -0.00002 0.00000 -0.00004 -0.00004 2.61841 R15 2.04561 -0.00001 0.00000 -0.00002 -0.00002 2.04559 R16 2.04787 -0.00000 0.00000 -0.00001 -0.00001 2.04786 R17 2.29806 0.00005 0.00000 0.00005 0.00005 2.29811 R18 2.86531 -0.00008 0.00000 -0.00020 -0.00020 2.86511 R19 2.06565 -0.00002 0.00000 0.00005 0.00005 2.06570 R20 2.05555 0.00001 0.00000 0.00003 0.00003 2.05557 R21 2.06562 0.00005 0.00000 0.00001 0.00001 2.06563 R22 2.63756 0.00000 0.00000 0.00000 0.00000 2.63757 R23 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63695 -0.00000 0.00000 -0.00000 -0.00000 2.63695 R25 2.84963 0.00000 0.00000 -0.00000 -0.00000 2.84962 R26 2.62786 -0.00000 0.00000 -0.00001 -0.00001 2.62785 R27 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04847 -0.00000 0.00000 -0.00001 -0.00001 2.04846 R29 2.06292 0.00000 0.00000 0.00001 0.00001 2.06293 R30 2.06854 -0.00000 0.00000 -0.00000 -0.00000 2.06854 R31 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A1 2.10752 0.00001 0.00000 0.00006 0.00006 2.10758 A2 2.08593 -0.00001 0.00000 -0.00005 -0.00005 2.08588 A3 2.08972 -0.00000 0.00000 -0.00001 -0.00001 2.08972 A4 2.10925 0.00007 0.00000 0.00031 0.00031 2.10956 A5 2.06371 -0.00003 0.00000 -0.00010 -0.00010 2.06361 A6 2.11021 -0.00004 0.00000 -0.00021 -0.00021 2.11000 A7 2.10687 0.00006 0.00000 0.00024 0.00024 2.10712 A8 2.10810 -0.00003 0.00000 -0.00017 -0.00017 2.10793 A9 2.06821 -0.00003 0.00000 -0.00007 -0.00007 2.06814 A10 2.10757 0.00001 0.00000 0.00005 0.00005 2.10762 A11 2.08375 0.00001 0.00000 0.00005 0.00005 2.08380 A12 2.09187 -0.00002 0.00000 -0.00011 -0.00011 2.09176 A13 2.10574 -0.00002 0.00000 -0.00011 -0.00011 2.10563 A14 2.07545 0.00005 0.00000 0.00028 0.00028 2.07573 A15 2.10199 -0.00003 0.00000 -0.00018 -0.00018 2.10182 A16 2.07004 0.00008 0.00000 0.00025 0.00025 2.07029 A17 2.14233 -0.00018 0.00000 -0.00064 -0.00064 2.14169 A18 2.07082 0.00011 0.00000 0.00039 0.00039 2.07121 A19 2.10636 -0.00004 0.00000 -0.00015 -0.00015 2.10621 A20 2.06611 0.00002 0.00000 0.00008 0.00008 2.06619 A21 2.11072 0.00002 0.00000 0.00007 0.00007 2.11078 A22 2.10845 -0.00000 0.00000 0.00002 0.00002 2.10847 A23 2.08181 0.00001 0.00000 0.00004 0.00004 2.08185 A24 2.09293 -0.00001 0.00000 -0.00006 -0.00006 2.09287 A25 2.10557 0.00014 0.00000 0.00049 0.00049 2.10606 A26 2.07689 -0.00021 0.00000 -0.00070 -0.00070 2.07619 A27 2.10073 0.00007 0.00000 0.00020 0.00020 2.10094 A28 1.93676 0.00001 0.00000 -0.00054 -0.00054 1.93622 A29 1.89788 -0.00009 0.00000 -0.00067 -0.00067 1.89721 A30 1.93527 0.00006 0.00000 0.00111 0.00111 1.93637 A31 1.90943 0.00006 0.00000 0.00019 0.00019 1.90962 A32 1.87440 -0.00001 0.00000 0.00017 0.00017 1.87457 A33 1.90988 -0.00003 0.00000 -0.00026 -0.00026 1.90962 A34 2.11579 0.00000 0.00000 0.00001 0.00001 2.11580 A35 2.08166 0.00000 0.00000 0.00002 0.00002 2.08168 A36 2.08573 -0.00001 0.00000 -0.00003 -0.00003 2.08570 A37 2.05599 -0.00001 0.00000 -0.00003 -0.00003 2.05596 A38 2.11295 0.00001 0.00000 0.00003 0.00003 2.11297 A39 2.11410 0.00000 0.00000 0.00001 0.00001 2.11410 A40 2.11583 0.00001 0.00000 0.00002 0.00002 2.11586 A41 2.08569 -0.00001 0.00000 -0.00004 -0.00004 2.08565 A42 2.08165 0.00000 0.00000 0.00002 0.00002 2.08167 A43 2.10750 0.00001 0.00000 0.00004 0.00004 2.10754 A44 2.08607 -0.00001 0.00000 -0.00005 -0.00005 2.08602 A45 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A46 1.94434 0.00000 0.00000 0.00003 0.00003 1.94436 A47 1.93794 -0.00001 0.00000 -0.00005 -0.00005 1.93789 A48 1.94432 0.00000 0.00000 0.00003 0.00003 1.94435 A49 1.87339 -0.00000 0.00000 -0.00002 -0.00002 1.87337 A50 1.88647 -0.00000 0.00000 0.00001 0.00001 1.88648 A51 1.87419 0.00000 0.00000 0.00000 0.00000 1.87419 D1 -3.13928 0.00002 0.00000 0.00094 0.00094 -3.13834 D2 -0.00243 0.00000 0.00000 -0.00002 -0.00002 -0.00246 D3 -0.00268 0.00002 0.00000 0.00126 0.00126 -0.00142 D4 3.13417 0.00001 0.00000 0.00030 0.00030 3.13447 D5 -0.00150 -0.00000 0.00000 -0.00001 -0.00001 -0.00151 D6 3.13718 -0.00000 0.00000 -0.00016 -0.00016 3.13702 D7 -3.13809 -0.00001 0.00000 -0.00033 -0.00033 -3.13842 D8 0.00059 -0.00001 0.00000 -0.00048 -0.00048 0.00010 D9 -1.57272 -0.00002 0.00000 -0.00052 -0.00052 -1.57324 D10 1.56796 -0.00000 0.00000 0.00047 0.00047 1.56843 D11 1.57374 -0.00000 0.00000 0.00047 0.00047 1.57421 D12 -1.56876 0.00001 0.00000 0.00146 0.00146 -1.56730 D13 0.00235 0.00000 0.00000 0.00012 0.00012 0.00247 D14 -3.13445 -0.00000 0.00000 -0.00003 -0.00003 -3.13447 D15 3.13920 -0.00001 0.00000 -0.00084 -0.00084 3.13836 D16 0.00240 -0.00002 0.00000 -0.00099 -0.00099 0.00141 D17 3.14057 0.00001 0.00000 0.00080 0.00080 3.14136 D18 -0.00119 0.00002 0.00000 0.00103 0.00103 -0.00016 D19 -0.00014 -0.00000 0.00000 -0.00017 -0.00017 -0.00031 D20 3.14129 0.00000 0.00000 0.00006 0.00006 3.14135 D21 -3.14065 -0.00002 0.00000 -0.00095 -0.00095 3.14158 D22 0.00122 -0.00002 0.00000 -0.00112 -0.00112 0.00010 D23 0.00005 -0.00000 0.00000 0.00002 0.00002 0.00007 D24 -3.14127 -0.00001 0.00000 -0.00014 -0.00014 -3.14141 D25 0.00023 0.00000 0.00000 0.00002 0.00002 0.00026 D26 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D27 -3.14120 -0.00000 0.00000 -0.00021 -0.00021 -3.14141 D28 0.00030 -0.00001 0.00000 -0.00024 -0.00024 0.00006 D29 -0.00023 0.00001 0.00000 0.00027 0.00027 0.00004 D30 3.14140 -0.00000 0.00000 -0.00006 -0.00006 3.14134 D31 3.14146 0.00001 0.00000 0.00030 0.00030 -3.14142 D32 -0.00009 -0.00000 0.00000 -0.00003 -0.00003 -0.00012 D33 0.00014 -0.00001 0.00000 -0.00043 -0.00043 -0.00028 D34 -3.14154 -0.00001 0.00000 -0.00026 -0.00026 3.14138 D35 -3.14149 -0.00000 0.00000 -0.00011 -0.00011 3.14159 D36 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D37 -3.13712 0.00001 0.00000 -0.00182 -0.00182 -3.13895 D38 0.00497 -0.00002 0.00000 -0.00206 -0.00206 0.00291 D39 0.00451 0.00000 0.00000 -0.00215 -0.00215 0.00236 D40 -3.13658 -0.00003 0.00000 -0.00239 -0.00239 -3.13897 D41 -0.00005 0.00001 0.00000 0.00028 0.00028 0.00023 D42 3.14126 0.00001 0.00000 0.00045 0.00045 -3.14148 D43 -3.14155 0.00000 0.00000 0.00012 0.00012 -3.14144 D44 -0.00024 0.00001 0.00000 0.00028 0.00028 0.00004 D45 1.03079 0.00003 0.00000 0.00923 0.00923 1.04001 D46 3.13176 0.00006 0.00000 0.00871 0.00871 3.14047 D47 -1.05081 -0.00000 0.00000 0.00864 0.00864 -1.04217 D48 -2.11030 0.00000 0.00000 0.00899 0.00899 -2.10131 D49 -0.00933 0.00003 0.00000 0.00847 0.00847 -0.00086 D50 2.09128 -0.00003 0.00000 0.00840 0.00840 2.09969 D51 0.00540 -0.00000 0.00000 -0.00005 -0.00005 0.00535 D52 -3.11795 -0.00000 0.00000 -0.00009 -0.00009 -3.11803 D53 -3.13327 0.00000 0.00000 0.00010 0.00010 -3.13317 D54 0.02657 0.00000 0.00000 0.00006 0.00006 0.02663 D55 -0.00548 0.00000 0.00000 0.00015 0.00015 -0.00533 D56 3.13308 0.00000 0.00000 0.00006 0.00006 3.13314 D57 3.11785 0.00000 0.00000 0.00018 0.00018 3.11804 D58 -0.02678 0.00000 0.00000 0.00010 0.00010 -0.02668 D59 -0.55905 0.00000 0.00000 0.00030 0.00030 -0.55875 D60 1.52804 0.00000 0.00000 0.00026 0.00026 1.52829 D61 -2.66707 -0.00000 0.00000 0.00025 0.00025 -2.66682 D62 2.60140 0.00000 0.00000 0.00026 0.00026 2.60166 D63 -1.59470 0.00000 0.00000 0.00022 0.00022 -1.59448 D64 0.49339 -0.00000 0.00000 0.00021 0.00021 0.49359 D65 0.00166 -0.00000 0.00000 -0.00019 -0.00019 0.00148 D66 3.13845 -0.00000 0.00000 -0.00004 -0.00004 3.13841 D67 -3.13690 -0.00000 0.00000 -0.00010 -0.00010 -3.13700 D68 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00006 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.017413 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-9.351075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001443 -0.010418 -0.010227 2 6 0 0.005232 -0.017905 1.385880 3 6 0 1.289393 -0.012762 2.145237 4 6 0 1.910730 -1.210641 2.504472 5 6 0 3.107074 -1.206551 3.211578 6 6 0 3.713500 -0.002255 3.578393 7 6 0 3.091343 1.197830 3.219105 8 6 0 1.898677 1.192306 2.513828 9 1 0 1.427404 2.129450 2.241749 10 1 0 3.564315 2.128485 3.505369 11 6 0 5.001488 0.056127 4.340409 12 8 0 5.495305 1.125494 4.642932 13 6 0 5.683221 -1.240803 4.730188 14 1 0 5.927540 -1.834852 3.845697 15 1 0 6.596977 -1.005573 5.271428 16 1 0 5.032400 -1.849451 5.363291 17 1 0 3.563121 -2.152423 3.474661 18 1 0 1.451616 -2.152027 2.226762 19 6 0 -1.199560 -0.011352 -0.715476 20 6 0 -2.428554 -0.021566 -0.053991 21 6 0 -2.416555 -0.024235 1.341368 22 6 0 -1.221307 -0.023314 2.052099 23 1 0 -1.240436 -0.022448 3.135927 24 1 0 -3.356134 -0.024134 1.883658 25 6 0 -3.725608 -0.052973 -0.822495 26 1 0 -3.637478 0.473963 -1.774485 27 1 0 -4.025187 -1.081872 -1.045706 28 1 0 -4.536355 0.406789 -0.254490 29 1 0 -1.176672 -0.001094 -1.800074 30 1 0 0.939308 0.000598 -0.548662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396143 0.000000 3 C 2.512427 1.491884 0.000000 4 C 3.379446 2.510934 1.396433 0.000000 5 C 4.633966 3.790445 2.422020 1.389696 0.000000 6 C 5.165178 4.307970 2.816086 2.421463 1.397367 7 C 4.631822 3.789830 2.421932 2.775839 2.404444 8 C 3.380512 2.514362 1.399742 2.402996 2.775175 9 H 3.419362 2.714078 2.148821 3.385091 3.858855 10 H 5.445085 4.665436 3.407370 3.858225 3.379030 11 C 6.630368 5.804937 4.313140 3.811582 2.541146 12 O 7.290845 6.485110 5.022331 4.783275 3.631922 13 C 7.503386 6.702196 5.243643 4.380230 2.990633 14 H 7.304078 6.665262 5.265357 4.280571 2.958360 15 H 8.510310 7.715185 6.239327 5.446009 4.057438 16 H 7.589224 6.666842 5.266821 4.280858 2.958052 17 H 5.425748 4.645185 3.393428 2.135091 1.082527 18 H 3.420817 2.711749 2.146955 1.083565 2.145770 19 C 1.390274 2.422244 3.791908 4.634681 5.949567 20 C 2.427531 2.827819 4.319700 5.175811 6.535389 21 C 2.767628 2.422204 3.792148 4.635274 5.950297 22 C 2.396127 1.395806 2.512449 3.379947 4.634579 23 H 3.381351 2.148110 2.716909 3.426425 4.506514 24 H 3.852394 3.398029 4.652899 5.434433 6.703323 25 C 3.811954 4.335587 5.827459 6.646594 8.018106 26 H 4.070378 4.847595 6.314679 7.206245 8.554176 27 H 4.290774 4.825859 6.290458 6.917763 8.307175 28 H 4.560608 4.847390 6.314589 7.196725 8.546256 29 H 2.141215 3.398159 4.652643 5.433615 6.702258 30 H 1.083996 2.148324 2.716584 3.425258 4.505089 6 7 8 9 10 6 C 0.000000 7 C 1.398703 0.000000 8 C 2.419474 1.385604 0.000000 9 H 3.399561 2.142856 1.083681 0.000000 10 H 2.137204 1.082482 2.152657 2.482564 0.000000 11 C 1.497662 2.491879 3.775544 4.634341 2.656581 12 O 2.362180 2.794915 4.180105 4.829226 2.455354 13 C 2.596235 3.866282 5.015481 5.971844 4.164379 14 H 2.886492 4.199261 5.212417 6.208024 4.626953 15 H 3.491054 4.621308 5.874441 6.762530 4.705138 16 H 2.887472 4.201328 5.214590 6.210610 4.629377 17 H 2.157914 3.392945 3.857562 4.941234 4.281018 18 H 3.400667 3.859403 3.386271 4.281572 4.941772 19 C 6.524994 5.945999 4.634250 4.497683 6.714830 20 C 7.135784 6.532179 5.176110 4.976516 7.294261 21 C 6.525514 5.946115 4.634206 4.497229 6.714753 22 C 5.165495 4.631636 3.380123 3.418484 5.444668 23 H 4.973697 4.501145 3.422962 3.542258 5.277180 24 H 7.269960 6.696758 5.430459 5.258173 7.426730 25 C 8.643535 8.023083 6.656903 6.380133 8.753978 26 H 9.105875 8.410527 7.039507 6.672616 9.081856 27 H 9.079379 8.604107 7.275599 7.130968 9.413778 28 H 9.105954 8.418633 7.049132 6.690679 9.095142 29 H 7.269229 6.696681 5.430629 5.258970 7.426964 30 H 4.972799 4.501188 3.423362 3.543536 5.277663 11 12 13 14 15 11 C 0.000000 12 O 1.216109 0.000000 13 C 1.516152 2.375351 0.000000 14 H 2.162895 3.096137 1.093120 0.000000 15 H 2.130631 2.479947 1.087761 1.780046 0.000000 16 H 2.162978 3.095723 1.093087 1.761982 1.780020 17 H 2.774187 3.980318 2.627208 2.414331 3.707819 18 H 4.684553 5.738592 5.000395 4.770266 6.087618 19 C 8.001220 8.650213 8.862251 8.655923 9.880157 20 C 8.632631 9.282477 9.496095 9.397866 10.525616 21 C 8.001754 8.649840 8.864001 8.897972 9.881911 22 C 6.630675 7.290065 7.505128 7.589774 8.512020 23 H 6.357560 6.997074 7.208543 7.427547 8.182417 24 H 8.711596 9.342548 9.554734 9.659963 10.559575 25 C 10.140497 10.783548 10.989508 10.869699 12.024937 26 H 10.592367 11.181031 11.494635 11.331665 12.513113 27 H 10.572896 11.308087 11.297761 11.115285 12.358899 28 H 10.592757 11.186397 11.489182 11.459911 12.509261 29 H 8.710825 9.343276 9.551929 9.257820 10.556740 30 H 6.356682 6.998225 7.205002 6.896501 8.178940 16 17 18 19 20 16 H 0.000000 17 H 2.411949 0.000000 18 H 4.769841 2.452693 0.000000 19 C 8.897604 6.695115 4.501999 0.000000 20 C 9.399678 7.272696 4.979601 1.395741 0.000000 21 C 8.659920 6.696017 4.502684 2.389947 1.395413 22 C 7.308052 5.426558 3.421468 2.767686 2.427564 23 H 6.902722 5.265519 3.550892 3.851636 3.403999 24 H 9.263214 7.411949 5.268786 3.377347 2.148231 25 C 10.871706 8.717729 6.364561 2.528656 1.507956 26 H 11.467907 9.289782 6.986035 2.701939 2.160357 27 H 11.122244 8.897315 6.469131 3.039610 2.158004 28 H 11.323036 9.276725 6.968496 3.394340 2.160210 29 H 9.658302 7.410579 5.267810 1.084888 2.148589 30 H 7.424774 5.263746 3.549540 2.145397 3.404069 21 22 23 24 25 21 C 0.000000 22 C 1.390596 0.000000 23 H 2.145624 1.083997 0.000000 24 H 1.084844 2.141462 2.458527 0.000000 25 C 2.529179 3.812571 4.673983 2.731412 0.000000 26 H 3.383399 4.552792 5.486746 3.702603 1.091656 27 H 3.066661 4.310300 5.134518 3.185532 1.094625 28 H 2.688139 4.061389 4.747868 2.479978 1.091477 29 H 3.377351 3.852496 4.936459 4.280242 2.730462 30 H 3.851577 3.381241 4.281123 4.936356 4.673253 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767166 1.761654 0.000000 29 H 2.506372 3.138660 3.720573 0.000000 30 H 4.761689 5.105390 5.498582 2.458334 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190597 0.004089 -1.197780 2 6 0 1.474254 -0.006936 0.000530 3 6 0 -0.017510 -0.025904 0.000407 4 6 0 -0.746257 1.165284 0.005203 5 6 0 -2.135850 1.148318 0.004818 6 6 0 -2.833358 -0.062504 -0.000074 7 6 0 -2.103858 -1.255895 -0.004519 8 6 0 -0.718376 -1.237531 -0.004418 9 1 0 -0.165570 -2.169602 -0.007999 10 1 0 -2.648036 -2.191644 -0.008101 11 6 0 -4.329276 -0.134754 -0.000383 12 8 0 -4.898386 -1.209478 -0.001955 13 6 0 -5.126473 1.154895 0.000941 14 1 0 -4.892127 1.759888 -0.878818 15 1 0 -6.186269 0.909836 -0.000655 16 1 0 -4.894124 1.757011 0.883160 17 1 0 -2.671052 2.089280 0.008493 18 1 0 -0.218461 2.111608 0.009198 19 6 0 3.580800 0.017879 -1.194925 20 6 0 4.301914 0.022936 0.000090 21 6 0 3.581413 0.007088 1.194997 22 6 0 2.190890 -0.006754 1.198322 23 1 0 1.655765 -0.021920 2.140905 24 1 0 4.114171 0.002560 2.140004 25 6 0 5.809187 0.068325 -0.000838 26 1 0 6.222713 -0.446212 -0.870298 27 1 0 6.171116 1.100965 -0.030272 28 1 0 6.222224 -0.396540 0.896170 29 1 0 4.113184 0.021922 -2.140194 30 1 0 1.654972 -0.002554 -2.140175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328333 0.1970582 0.1936090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4844594523 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000334 0.000014 -0.000006 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) = -655.455544357 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0043 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 -0.000021257 -0.000003936 -0.000000060 2 6 0.000055635 0.000017330 -0.000011963 3 6 -0.000050662 -0.000029538 0.000006391 4 6 0.000018048 0.000007425 -0.000007326 5 6 -0.000001495 -0.000008805 -0.000008196 6 6 0.000004774 0.000017747 0.000028631 7 6 -0.000005177 0.000001280 -0.000010013 8 6 0.000011433 0.000008895 0.000012332 9 1 -0.000000194 -0.000001268 -0.000004557 10 1 0.000001369 0.000000777 0.000001028 11 6 -0.000023745 -0.000002140 -0.000027894 12 8 0.000006559 -0.000003191 0.000000555 13 6 0.000013745 -0.000013944 -0.000020016 14 1 -0.000000705 0.000005930 0.000016542 15 1 0.000005384 -0.000000338 0.000013212 16 1 0.000001970 0.000001014 0.000009401 17 1 -0.000004155 0.000009617 -0.000002479 18 1 -0.000002052 -0.000000049 -0.000003960 19 6 0.000004092 -0.000002555 0.000003568 20 6 -0.000002166 0.000005664 -0.000006870 21 6 0.000007231 -0.000000639 0.000008879 22 6 -0.000022341 0.000000633 0.000002058 23 1 0.000002082 -0.000003897 0.000000214 24 1 -0.000000662 -0.000001646 -0.000000461 25 6 0.000000906 0.000000354 0.000001143 26 1 0.000000225 -0.000001503 0.000000001 27 1 -0.000001267 -0.000001180 0.000000371 28 1 0.000000903 0.000000365 -0.000000500 29 1 -0.000000318 0.000001783 0.000000097 30 1 0.000001841 -0.000004184 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055635 RMS 0.000012238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035484 RMS 0.000006867 Search for a saddle point. Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00428 0.00120 0.00656 0.00844 0.01540 Eigenvalues --- 0.01719 0.01758 0.01815 0.02105 0.02139 Eigenvalues --- 0.02141 0.02162 0.02166 0.02174 0.02180 Eigenvalues --- 0.02182 0.02187 0.02189 0.02196 0.02203 Eigenvalues --- 0.02218 0.02414 0.03203 0.07076 0.07093 Eigenvalues --- 0.07164 0.07205 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16111 0.22000 0.22004 0.22957 0.22986 Eigenvalues --- 0.23985 0.24014 0.24742 0.24991 0.24995 Eigenvalues --- 0.24996 0.25008 0.26195 0.30791 0.31557 Eigenvalues --- 0.32819 0.33243 0.34283 0.34450 0.34492 Eigenvalues --- 0.34623 0.34643 0.35071 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35696 Eigenvalues --- 0.35742 0.42177 0.42321 0.42423 0.42488 Eigenvalues --- 0.45871 0.46015 0.46309 0.46317 0.46663 Eigenvalues --- 0.46682 0.47251 0.47809 0.97125 Eigenvectors required to have negative eigenvalues: D10 D12 D9 D11 D38 1 -0.48446 -0.48098 -0.48022 -0.47674 -0.14737 D40 D37 D39 D47 D45 1 -0.13622 -0.12330 -0.11216 0.03787 0.03091 RFO step: Lambda0=1.294891758D-09 Lambda=-1.09042400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088013 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00000 0.00000 -0.00001 -0.00001 2.63832 R2 2.62724 -0.00000 0.00000 -0.00001 -0.00001 2.62723 R3 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R4 2.81925 -0.00002 0.00000 -0.00006 -0.00006 2.81919 R5 2.63769 0.00002 0.00000 0.00005 0.00005 2.63774 R6 2.63888 -0.00000 0.00000 -0.00002 -0.00002 2.63886 R7 2.64513 0.00001 0.00000 0.00004 0.00004 2.64517 R8 2.62615 0.00000 0.00000 0.00001 0.00001 2.62615 R9 2.04764 0.00000 0.00000 0.00001 0.00001 2.04765 R10 2.64064 0.00001 0.00000 0.00003 0.00003 2.64067 R11 2.04568 -0.00001 0.00000 -0.00004 -0.00004 2.04564 R12 2.64317 0.00000 0.00000 0.00000 0.00000 2.64317 R13 2.83017 -0.00000 0.00000 -0.00000 -0.00000 2.83017 R14 2.61841 -0.00000 0.00000 -0.00001 -0.00001 2.61840 R15 2.04559 0.00000 0.00000 0.00001 0.00001 2.04560 R16 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R17 2.29811 -0.00000 0.00000 0.00000 0.00000 2.29811 R18 2.86511 0.00002 0.00000 0.00009 0.00009 2.86520 R19 2.06570 -0.00002 0.00000 -0.00003 -0.00003 2.06567 R20 2.05557 0.00001 0.00000 0.00004 0.00004 2.05561 R21 2.06563 0.00000 0.00000 -0.00002 -0.00002 2.06561 R22 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R23 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63695 0.00000 0.00000 0.00001 0.00001 2.63695 R25 2.84962 -0.00000 0.00000 -0.00001 -0.00001 2.84962 R26 2.62785 -0.00001 0.00000 -0.00002 -0.00002 2.62783 R27 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R29 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R30 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R31 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A1 2.10758 0.00000 0.00000 0.00002 0.00002 2.10760 A2 2.08588 -0.00000 0.00000 -0.00002 -0.00002 2.08586 A3 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A4 2.10956 0.00003 0.00000 0.00014 0.00014 2.10970 A5 2.06361 -0.00001 0.00000 -0.00004 -0.00004 2.06357 A6 2.11000 -0.00002 0.00000 -0.00010 -0.00010 2.10990 A7 2.10712 0.00002 0.00000 0.00011 0.00011 2.10723 A8 2.10793 -0.00001 0.00000 -0.00007 -0.00007 2.10786 A9 2.06814 -0.00001 0.00000 -0.00004 -0.00004 2.06810 A10 2.10762 0.00000 0.00000 0.00001 0.00001 2.10763 A11 2.08380 -0.00000 0.00000 -0.00003 -0.00003 2.08377 A12 2.09176 0.00000 0.00000 0.00002 0.00002 2.09179 A13 2.10563 0.00001 0.00000 0.00004 0.00004 2.10567 A14 2.07573 -0.00000 0.00000 -0.00002 -0.00002 2.07571 A15 2.10182 -0.00000 0.00000 -0.00002 -0.00002 2.10180 A16 2.07029 -0.00001 0.00000 -0.00004 -0.00004 2.07025 A17 2.14169 0.00001 0.00000 0.00004 0.00004 2.14173 A18 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A19 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A20 2.06619 -0.00000 0.00000 -0.00001 -0.00001 2.06617 A21 2.11078 0.00000 0.00000 0.00001 0.00001 2.11079 A22 2.10847 0.00001 0.00000 0.00004 0.00004 2.10851 A23 2.08185 -0.00001 0.00000 -0.00004 -0.00004 2.08181 A24 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A25 2.10606 -0.00001 0.00000 -0.00006 -0.00006 2.10600 A26 2.07619 0.00004 0.00000 0.00020 0.00020 2.07639 A27 2.10094 -0.00003 0.00000 -0.00014 -0.00014 2.10080 A28 1.93622 0.00001 0.00000 -0.00010 -0.00010 1.93612 A29 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A30 1.93637 -0.00000 0.00000 0.00018 0.00018 1.93655 A31 1.90962 -0.00000 0.00000 -0.00007 -0.00007 1.90955 A32 1.87457 -0.00000 0.00000 0.00004 0.00004 1.87461 A33 1.90962 -0.00001 0.00000 -0.00005 -0.00005 1.90957 A34 2.11580 0.00000 0.00000 0.00001 0.00001 2.11581 A35 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A36 2.08570 -0.00000 0.00000 -0.00001 -0.00001 2.08569 A37 2.05596 -0.00000 0.00000 -0.00001 -0.00001 2.05595 A38 2.11297 0.00000 0.00000 0.00001 0.00001 2.11298 A39 2.11410 -0.00000 0.00000 -0.00000 -0.00000 2.11410 A40 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11585 A41 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A42 2.08167 0.00000 0.00000 0.00001 0.00001 2.08168 A43 2.10754 0.00000 0.00000 0.00002 0.00002 2.10757 A44 2.08602 -0.00000 0.00000 -0.00003 -0.00003 2.08600 A45 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A46 1.94436 -0.00000 0.00000 0.00000 0.00000 1.94436 A47 1.93789 0.00000 0.00000 0.00001 0.00001 1.93789 A48 1.94435 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A49 1.87337 -0.00000 0.00000 -0.00000 -0.00000 1.87337 A50 1.88648 0.00000 0.00000 0.00000 0.00000 1.88648 A51 1.87419 -0.00000 0.00000 -0.00000 -0.00000 1.87419 D1 -3.13834 0.00000 0.00000 0.00019 0.00019 -3.13816 D2 -0.00246 0.00000 0.00000 0.00015 0.00015 -0.00231 D3 -0.00142 0.00000 0.00000 0.00019 0.00019 -0.00123 D4 3.13447 0.00000 0.00000 0.00014 0.00014 3.13461 D5 -0.00151 -0.00000 0.00000 -0.00004 -0.00004 -0.00155 D6 3.13702 -0.00000 0.00000 -0.00010 -0.00010 3.13692 D7 -3.13842 -0.00000 0.00000 -0.00004 -0.00004 -3.13846 D8 0.00010 -0.00000 0.00000 -0.00010 -0.00010 0.00000 D9 -1.57324 0.00000 0.00000 0.00086 0.00086 -1.57238 D10 1.56843 0.00000 0.00000 0.00074 0.00074 1.56917 D11 1.57421 0.00000 0.00000 0.00091 0.00091 1.57512 D12 -1.56730 -0.00000 0.00000 0.00079 0.00079 -1.56652 D13 0.00247 -0.00000 0.00000 -0.00012 -0.00012 0.00235 D14 -3.13447 -0.00000 0.00000 -0.00018 -0.00018 -3.13465 D15 3.13836 -0.00000 0.00000 -0.00016 -0.00016 3.13820 D16 0.00141 -0.00000 0.00000 -0.00022 -0.00022 0.00119 D17 3.14136 0.00000 0.00000 0.00021 0.00021 3.14158 D18 -0.00016 -0.00000 0.00000 0.00006 0.00006 -0.00010 D19 -0.00031 0.00001 0.00000 0.00033 0.00033 0.00002 D20 3.14135 0.00000 0.00000 0.00018 0.00018 3.14153 D21 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D22 0.00010 -0.00000 0.00000 -0.00016 -0.00016 -0.00005 D23 0.00007 -0.00000 0.00000 -0.00012 -0.00012 -0.00005 D24 -3.14141 -0.00000 0.00000 -0.00027 -0.00027 3.14150 D25 0.00026 -0.00000 0.00000 -0.00021 -0.00021 0.00004 D26 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 -3.14159 D27 -3.14141 -0.00000 0.00000 -0.00006 -0.00006 -3.14146 D28 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D29 0.00004 -0.00000 0.00000 -0.00013 -0.00013 -0.00008 D30 3.14134 0.00000 0.00000 0.00019 0.00019 3.14153 D31 -3.14142 -0.00000 0.00000 -0.00021 -0.00021 3.14155 D32 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D33 -0.00028 0.00001 0.00000 0.00034 0.00034 0.00006 D34 3.14138 0.00000 0.00000 0.00018 0.00018 3.14157 D35 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D36 0.00007 -0.00000 0.00000 -0.00012 -0.00012 -0.00005 D37 -3.13895 -0.00001 0.00000 -0.00153 -0.00153 -3.14048 D38 0.00291 -0.00001 0.00000 -0.00170 -0.00170 0.00121 D39 0.00236 -0.00000 0.00000 -0.00122 -0.00122 0.00114 D40 -3.13897 -0.00001 0.00000 -0.00139 -0.00139 -3.14036 D41 0.00023 -0.00000 0.00000 -0.00022 -0.00022 0.00001 D42 -3.14148 -0.00000 0.00000 -0.00006 -0.00006 -3.14154 D43 -3.14144 -0.00000 0.00000 -0.00006 -0.00006 -3.14150 D44 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D45 1.04001 0.00000 0.00000 0.00200 0.00200 1.04202 D46 3.14047 0.00001 0.00000 0.00185 0.00185 -3.14087 D47 -1.04217 -0.00000 0.00000 0.00190 0.00190 -1.04027 D48 -2.10131 -0.00000 0.00000 0.00183 0.00183 -2.09948 D49 -0.00086 0.00000 0.00000 0.00168 0.00168 0.00082 D50 2.09969 -0.00001 0.00000 0.00173 0.00173 2.10142 D51 0.00535 -0.00000 0.00000 -0.00009 -0.00009 0.00525 D52 -3.11803 -0.00000 0.00000 -0.00001 -0.00001 -3.11805 D53 -3.13317 -0.00000 0.00000 -0.00003 -0.00003 -3.13320 D54 0.02663 0.00000 0.00000 0.00005 0.00005 0.02668 D55 -0.00533 0.00000 0.00000 0.00012 0.00012 -0.00521 D56 3.13314 0.00000 0.00000 0.00013 0.00013 3.13327 D57 3.11804 0.00000 0.00000 0.00004 0.00004 3.11808 D58 -0.02668 0.00000 0.00000 0.00005 0.00005 -0.02662 D59 -0.55875 0.00000 0.00000 0.00014 0.00014 -0.55861 D60 1.52829 0.00000 0.00000 0.00014 0.00014 1.52843 D61 -2.66682 0.00000 0.00000 0.00014 0.00014 -2.66668 D62 2.60166 0.00000 0.00000 0.00022 0.00022 2.60188 D63 -1.59448 0.00000 0.00000 0.00022 0.00022 -1.59426 D64 0.49359 0.00000 0.00000 0.00022 0.00022 0.49381 D65 0.00148 0.00000 0.00000 -0.00001 -0.00001 0.00146 D66 3.13841 0.00000 0.00000 0.00005 0.00005 3.13846 D67 -3.13700 0.00000 0.00000 -0.00003 -0.00003 -3.13703 D68 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004793 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-5.387375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001594 -0.010925 -0.010522 2 6 0 0.005349 -0.018201 1.385582 3 6 0 1.289522 -0.013086 2.144851 4 6 0 1.911387 -1.210884 2.503409 5 6 0 3.107644 -1.206673 3.210670 6 6 0 3.713625 -0.002332 3.578129 7 6 0 3.091142 1.197684 3.219164 8 6 0 1.898440 1.192034 2.513955 9 1 0 1.426886 2.129125 2.242179 10 1 0 3.563829 2.128384 3.505759 11 6 0 5.001615 0.056196 4.340127 12 8 0 5.495753 1.125659 4.641785 13 6 0 5.683001 -1.240559 4.731287 14 1 0 5.928959 -1.834587 3.847255 15 1 0 6.595851 -1.005022 5.273965 16 1 0 5.031411 -1.849364 5.363427 17 1 0 3.564020 -2.152485 3.473302 18 1 0 1.452661 -2.152303 2.225158 19 6 0 -1.199830 -0.011609 -0.715560 20 6 0 -2.428717 -0.021400 -0.053873 21 6 0 -2.416474 -0.024020 1.341487 22 6 0 -1.221109 -0.023318 2.052002 23 1 0 -1.240043 -0.022454 3.135834 24 1 0 -3.355962 -0.023721 1.883938 25 6 0 -3.725910 -0.052519 -0.822146 26 1 0 -3.637756 0.474171 -1.774270 27 1 0 -4.025900 -1.081361 -1.045075 28 1 0 -4.536392 0.407662 -0.254105 29 1 0 -1.177122 -0.001428 -1.800162 30 1 0 0.939068 -0.000272 -0.549127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.512492 1.491850 0.000000 4 C 3.379237 2.510978 1.396424 0.000000 5 C 4.633923 3.790468 2.422021 1.389700 0.000000 6 C 5.165398 4.307995 2.816145 2.421504 1.397382 7 C 4.632129 3.789791 2.421971 2.775847 2.404428 8 C 3.380862 2.514297 1.399762 2.402976 2.775136 9 H 3.419799 2.713951 2.148815 3.385061 3.858816 10 H 5.445467 4.665379 3.407409 3.858236 3.379022 11 C 6.630592 5.804958 4.313197 3.811631 2.541188 12 O 7.290857 6.485045 5.022330 4.783279 3.631931 13 C 7.504090 6.702510 5.243949 4.380570 2.990968 14 H 7.306137 6.666952 5.266917 4.282034 2.959617 15 H 8.511187 7.715443 6.239585 5.446335 4.057763 16 H 7.588828 6.666161 5.266201 4.280410 2.957751 17 H 5.425579 4.645200 3.393398 2.135065 1.082504 18 H 3.420324 2.711824 2.146931 1.083570 2.145791 19 C 1.390269 2.422250 3.791942 4.634618 5.949604 20 C 2.427533 2.827847 4.319694 5.176008 6.535549 21 C 2.767625 2.422232 3.792087 4.635633 5.950495 22 C 2.396117 1.395830 2.512369 3.380327 4.634754 23 H 3.381337 2.148116 2.716769 3.426928 4.506701 24 H 3.852393 3.398059 4.652818 5.434893 6.703565 25 C 3.811955 4.335613 5.827452 6.646822 8.018300 26 H 4.070357 4.847608 6.314665 7.206312 8.554255 27 H 4.290825 4.825907 6.290513 6.918085 8.307498 28 H 4.560586 4.847406 6.314531 7.197043 8.546463 29 H 2.141208 3.398159 4.652698 5.433451 6.702259 30 H 1.083999 2.148314 2.716707 3.424757 4.504908 6 7 8 9 10 6 C 0.000000 7 C 1.398706 0.000000 8 C 2.419477 1.385600 0.000000 9 H 3.399565 2.142855 1.083681 0.000000 10 H 2.137201 1.082485 2.152660 2.482571 0.000000 11 C 1.497660 2.491879 3.775543 4.634340 2.656570 12 O 2.362140 2.794851 4.180038 4.829154 2.455268 13 C 2.596425 3.866429 5.015672 5.972013 4.164443 14 H 2.887437 4.200282 5.213751 6.209343 4.627699 15 H 3.491200 4.621375 5.874554 6.762603 4.705098 16 H 2.887105 4.200834 5.213932 6.209923 4.628953 17 H 2.157899 3.392908 3.857500 4.941172 4.280992 18 H 3.400715 3.859414 3.386254 4.281539 4.941786 19 C 6.525173 5.946165 4.634415 4.497843 6.715024 20 C 7.135837 6.532058 5.175950 4.976172 7.294050 21 C 6.525424 5.945760 4.633785 4.496521 6.714235 22 C 5.165376 4.631266 3.379656 3.417756 5.444159 23 H 4.973415 4.500538 3.422249 3.541245 5.276375 24 H 7.269787 6.696253 5.429892 5.257254 7.425993 25 C 8.643589 8.022930 6.656712 6.379732 8.753708 26 H 9.105934 8.410465 7.039437 6.672431 9.081738 27 H 9.079569 8.604073 7.275496 7.130648 9.413637 28 H 9.105871 8.418254 7.048721 6.689959 9.094561 29 H 7.269486 6.696983 5.430934 5.259338 7.427349 30 H 4.973169 4.501837 3.424101 3.544530 5.278509 11 12 13 14 15 11 C 0.000000 12 O 1.216109 0.000000 13 C 1.516201 2.375301 0.000000 14 H 2.162857 3.095481 1.093104 0.000000 15 H 2.130687 2.479853 1.087783 1.780007 0.000000 16 H 2.163142 3.096310 1.093076 1.761984 1.779997 17 H 2.774227 3.980348 2.627588 2.415333 3.708242 18 H 4.684617 5.738616 5.000774 4.771728 6.088012 19 C 8.001405 8.650164 8.862946 8.658069 9.880987 20 C 8.632676 9.282358 9.496530 9.399850 10.525977 21 C 8.001645 8.649686 8.864097 8.899622 9.881739 22 C 6.630545 7.289949 7.505130 7.591251 8.511736 23 H 6.357263 6.996927 7.208175 7.428629 8.181582 24 H 8.711391 9.342358 9.554629 9.661449 10.559063 25 C 10.140542 10.783400 10.989981 10.871779 12.025332 26 H 10.592416 11.180840 11.495176 11.333752 12.513686 27 H 10.573101 11.308103 11.298428 11.117619 12.359519 28 H 10.592642 11.186116 11.489420 11.461780 12.509279 29 H 8.711100 9.343247 9.552830 9.260139 10.557916 30 H 6.357066 6.998333 7.205969 6.898688 8.180289 16 17 18 19 20 16 H 0.000000 17 H 2.411989 0.000000 18 H 4.769481 2.452693 0.000000 19 C 8.897178 6.695086 4.501788 0.000000 20 C 9.399047 7.272921 4.979942 1.395740 0.000000 21 C 8.659034 6.696365 4.503406 2.389942 1.395416 22 C 7.307118 5.426869 3.422222 2.767668 2.427556 23 H 6.901514 5.265922 3.551935 3.851619 3.403994 24 H 9.262172 7.412413 5.269738 3.377343 2.148232 25 C 10.871092 8.718017 6.364963 2.528660 1.507953 26 H 11.467344 9.289882 6.986138 2.701913 2.160354 27 H 11.121763 8.897748 6.469619 3.039676 2.158007 28 H 11.322264 9.277100 6.969140 3.394316 2.160204 29 H 9.658041 7.410459 5.267373 1.084888 2.148584 30 H 7.424601 5.263300 3.548475 2.145393 3.404071 21 22 23 24 25 21 C 0.000000 22 C 1.390586 0.000000 23 H 2.145617 1.083997 0.000000 24 H 1.084845 2.141458 2.458527 0.000000 25 C 2.529179 3.812560 4.673976 2.731407 0.000000 26 H 3.383440 4.552805 5.486782 3.702673 1.091655 27 H 3.066578 4.310243 5.134422 3.185363 1.094627 28 H 2.688181 4.061401 4.747905 2.480067 1.091476 29 H 3.377346 3.852478 4.936442 4.280238 2.730466 30 H 3.851578 3.381238 4.281116 4.936359 4.673253 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767165 1.761655 0.000000 29 H 2.506309 3.138782 3.720530 0.000000 30 H 4.761658 5.105451 5.498556 2.458323 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190796 0.005281 -1.197867 2 6 0 1.474266 -0.006660 0.000319 3 6 0 -0.017463 -0.025617 0.000153 4 6 0 -0.746334 1.165486 0.004811 5 6 0 -2.135929 1.148381 0.004639 6 6 0 -2.833367 -0.062500 -0.000150 7 6 0 -2.103736 -1.255813 -0.004867 8 6 0 -0.718260 -1.237307 -0.004723 9 1 0 -0.165355 -2.169319 -0.008458 10 1 0 -2.647826 -2.191616 -0.008543 11 6 0 -4.329275 -0.134913 -0.000469 12 8 0 -4.898207 -1.209728 -0.003553 13 6 0 -5.126890 1.154530 0.002992 14 1 0 -4.894226 1.760005 -0.876863 15 1 0 -6.186632 0.909137 0.002985 16 1 0 -4.893368 1.756310 0.885116 17 1 0 -2.671196 2.089279 0.008321 18 1 0 -0.218607 2.111854 0.008675 19 6 0 3.580996 0.018834 -1.194811 20 6 0 4.301960 0.022782 0.000298 21 6 0 3.581290 0.006183 1.195097 22 6 0 2.190774 -0.007456 1.198216 23 1 0 1.655511 -0.023174 2.140711 24 1 0 4.113920 0.000913 2.140172 25 6 0 5.809238 0.067899 -0.000387 26 1 0 6.222787 -0.445880 -0.870284 27 1 0 6.171364 1.100501 -0.028784 28 1 0 6.222068 -0.397901 0.896229 29 1 0 4.113506 0.023508 -2.140006 30 1 0 1.655300 -0.000457 -2.140345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2329009 0.1970534 0.1936047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4790679604 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000315 0.000003 -0.000008 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) = -655.455544425 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0043 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 -0.000002039 -0.000006363 0.000003132 2 6 0.000013565 0.000006161 -0.000004005 3 6 -0.000009948 -0.000007783 -0.000003230 4 6 0.000006359 0.000001862 0.000000078 5 6 0.000003106 0.000005814 -0.000002461 6 6 0.000007837 -0.000006483 -0.000005402 7 6 -0.000010103 0.000003901 0.000007995 8 6 0.000006462 0.000004035 0.000004908 9 1 -0.000001306 0.000000210 0.000001397 10 1 0.000000496 -0.000000122 -0.000002927 11 6 -0.000012325 -0.000004361 0.000012159 12 8 0.000006014 0.000007284 -0.000003185 13 6 0.000001295 -0.000000898 -0.000014963 14 1 -0.000000109 -0.000005653 0.000003364 15 1 -0.000002690 0.000004500 -0.000004161 16 1 -0.000007809 0.000001687 0.000003125 17 1 0.000005042 -0.000005494 0.000003881 18 1 0.000002029 -0.000000629 -0.000000713 19 6 -0.000003008 0.000001572 0.000001165 20 6 0.000001716 -0.000001252 -0.000005638 21 6 0.000003529 -0.000000676 0.000005378 22 6 -0.000009463 0.000003635 -0.000000174 23 1 0.000000978 0.000000462 0.000000311 24 1 0.000000064 -0.000000397 -0.000000079 25 6 0.000000525 -0.000000105 -0.000000078 26 1 0.000000273 -0.000001120 -0.000000243 27 1 -0.000000737 -0.000000175 0.000001104 28 1 -0.000000110 0.000000717 -0.000000259 29 1 0.000000096 -0.000000514 -0.000000078 30 1 0.000000260 0.000000184 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014963 RMS 0.000004768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019663 RMS 0.000004026 Search for a saddle point. Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00518 0.00155 0.00652 0.00726 0.01540 Eigenvalues --- 0.01735 0.01760 0.01816 0.02108 0.02136 Eigenvalues --- 0.02140 0.02161 0.02166 0.02173 0.02179 Eigenvalues --- 0.02182 0.02188 0.02189 0.02196 0.02209 Eigenvalues --- 0.02219 0.02387 0.03219 0.07071 0.07077 Eigenvalues --- 0.07164 0.07204 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16113 0.22000 0.22004 0.22956 0.22985 Eigenvalues --- 0.23981 0.24015 0.24664 0.24983 0.24994 Eigenvalues --- 0.24995 0.25007 0.26263 0.30792 0.31557 Eigenvalues --- 0.32826 0.33231 0.34283 0.34447 0.34491 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35416 Eigenvalues --- 0.35514 0.35516 0.35552 0.35566 0.35696 Eigenvalues --- 0.35746 0.42178 0.42320 0.42423 0.42487 Eigenvalues --- 0.45869 0.46015 0.46308 0.46315 0.46661 Eigenvalues --- 0.46678 0.47250 0.47808 0.97125 Eigenvectors required to have negative eigenvalues: D10 D12 D9 D11 D48 1 -0.49589 -0.49584 -0.48838 -0.48833 -0.07254 D49 D50 D38 D40 D45 1 -0.07196 -0.06336 -0.05794 -0.05328 -0.04787 RFO step: Lambda0=2.686890160D-08 Lambda=-3.44714577D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092094 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 -0.00000 0.00000 -0.00001 -0.00001 2.63831 R2 2.62723 0.00000 0.00000 0.00000 0.00000 2.62723 R3 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R4 2.81919 -0.00001 0.00000 -0.00001 -0.00001 2.81918 R5 2.63774 0.00001 0.00000 0.00001 0.00001 2.63775 R6 2.63886 0.00000 0.00000 0.00000 0.00000 2.63886 R7 2.64517 0.00001 0.00000 0.00001 0.00001 2.64518 R8 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R9 2.04765 -0.00000 0.00000 0.00000 0.00000 2.04765 R10 2.64067 -0.00001 0.00000 -0.00001 -0.00001 2.64066 R11 2.04564 0.00001 0.00000 0.00001 0.00001 2.04565 R12 2.64317 0.00000 0.00000 0.00000 0.00000 2.64317 R13 2.83017 -0.00002 0.00000 -0.00002 -0.00002 2.83014 R14 2.61840 -0.00001 0.00000 -0.00001 -0.00001 2.61840 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R17 2.29811 0.00001 0.00000 0.00000 0.00000 2.29812 R18 2.86520 -0.00001 0.00000 -0.00002 -0.00002 2.86519 R19 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R20 2.05561 -0.00000 0.00000 -0.00001 -0.00001 2.05560 R21 2.06561 0.00001 0.00000 0.00002 0.00002 2.06563 R22 2.63757 -0.00000 0.00000 -0.00001 -0.00001 2.63756 R23 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63695 0.00000 0.00000 0.00001 0.00001 2.63696 R25 2.84962 -0.00000 0.00000 -0.00000 -0.00000 2.84962 R26 2.62783 -0.00000 0.00000 -0.00001 -0.00001 2.62782 R27 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R28 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R29 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R30 2.06854 -0.00000 0.00000 -0.00000 -0.00000 2.06854 R31 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A1 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A2 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A3 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A4 2.10970 0.00000 0.00000 0.00002 0.00002 2.10972 A5 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 A6 2.10990 -0.00000 0.00000 -0.00002 -0.00002 2.10988 A7 2.10723 0.00000 0.00000 0.00003 0.00003 2.10726 A8 2.10786 -0.00000 0.00000 -0.00003 -0.00003 2.10783 A9 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 A10 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A11 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A12 2.09179 -0.00000 0.00000 -0.00001 -0.00001 2.09178 A13 2.10567 -0.00000 0.00000 -0.00001 -0.00001 2.10566 A14 2.07571 0.00000 0.00000 0.00001 0.00001 2.07573 A15 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A16 2.07025 0.00001 0.00000 0.00001 0.00001 2.07026 A17 2.14173 -0.00002 0.00000 -0.00003 -0.00003 2.14170 A18 2.07121 0.00001 0.00000 0.00002 0.00002 2.07122 A19 2.10622 -0.00000 0.00000 -0.00001 -0.00001 2.10621 A20 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 A21 2.11079 0.00000 0.00000 -0.00000 -0.00000 2.11079 A22 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A23 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A24 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A25 2.10600 0.00001 0.00000 0.00002 0.00002 2.10602 A26 2.07639 -0.00002 0.00000 -0.00005 -0.00005 2.07634 A27 2.10080 0.00001 0.00000 0.00003 0.00003 2.10083 A28 1.93612 0.00001 0.00000 0.00010 0.00010 1.93623 A29 1.89721 -0.00001 0.00000 -0.00002 -0.00002 1.89719 A30 1.93655 -0.00001 0.00000 -0.00011 -0.00011 1.93644 A31 1.90955 0.00000 0.00000 -0.00001 -0.00001 1.90954 A32 1.87461 -0.00000 0.00000 -0.00001 -0.00001 1.87460 A33 1.90957 0.00001 0.00000 0.00005 0.00005 1.90962 A34 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A35 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08167 A36 2.08569 -0.00000 0.00000 0.00000 0.00000 2.08570 A37 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 A38 2.11298 0.00000 0.00000 0.00000 0.00000 2.11299 A39 2.11410 -0.00000 0.00000 -0.00000 -0.00000 2.11410 A40 2.11585 0.00000 0.00000 -0.00000 -0.00000 2.11585 A41 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A42 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A43 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A44 2.08600 -0.00000 0.00000 -0.00001 -0.00001 2.08599 A45 2.08961 0.00000 0.00000 0.00000 0.00000 2.08962 A46 1.94436 -0.00000 0.00000 -0.00000 -0.00000 1.94436 A47 1.93789 0.00000 0.00000 -0.00000 -0.00000 1.93789 A48 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A49 1.87337 0.00000 0.00000 0.00000 0.00000 1.87337 A50 1.88648 -0.00000 0.00000 -0.00000 -0.00000 1.88648 A51 1.87419 -0.00000 0.00000 -0.00000 -0.00000 1.87419 D1 -3.13816 -0.00000 0.00000 -0.00004 -0.00004 -3.13820 D2 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D3 -0.00123 -0.00000 0.00000 0.00001 0.00001 -0.00123 D4 3.13461 0.00000 0.00000 0.00005 0.00005 3.13467 D5 -0.00155 -0.00000 0.00000 0.00001 0.00001 -0.00154 D6 3.13692 0.00000 0.00000 0.00003 0.00003 3.13695 D7 -3.13846 -0.00000 0.00000 -0.00004 -0.00004 -3.13850 D8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -1.57238 0.00001 0.00000 -0.00102 -0.00102 -1.57339 D10 1.56917 0.00001 0.00000 -0.00099 -0.00099 1.56818 D11 1.57512 0.00001 0.00000 -0.00106 -0.00106 1.57405 D12 -1.56652 0.00001 0.00000 -0.00104 -0.00104 -1.56756 D13 0.00235 -0.00000 0.00000 -0.00002 -0.00002 0.00233 D14 -3.13465 -0.00000 0.00000 -0.00001 -0.00001 -3.13466 D15 3.13820 0.00000 0.00000 0.00002 0.00002 3.13822 D16 0.00119 0.00000 0.00000 0.00004 0.00004 0.00123 D17 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D18 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D19 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D21 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D22 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D23 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00002 D24 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D25 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00001 D26 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D27 -3.14146 -0.00000 0.00000 -0.00012 -0.00012 -3.14158 D28 0.00009 -0.00000 0.00000 -0.00007 -0.00007 0.00002 D29 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00000 D30 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D31 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D33 0.00006 -0.00000 0.00000 -0.00008 -0.00008 -0.00002 D34 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D35 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D36 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00000 D37 -3.14048 -0.00001 0.00000 -0.00104 -0.00104 -3.14152 D38 0.00121 -0.00000 0.00000 -0.00104 -0.00104 0.00017 D39 0.00114 -0.00001 0.00000 -0.00108 -0.00108 0.00006 D40 -3.14036 -0.00000 0.00000 -0.00108 -0.00108 -3.14144 D41 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D42 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D43 -3.14150 -0.00000 0.00000 -0.00007 -0.00007 -3.14157 D44 0.00014 -0.00000 0.00000 -0.00012 -0.00012 0.00002 D45 1.04202 -0.00000 0.00000 -0.00022 -0.00022 1.04179 D46 -3.14087 -0.00000 0.00000 -0.00018 -0.00018 -3.14104 D47 -1.04027 -0.00000 0.00000 -0.00020 -0.00020 -1.04047 D48 -2.09948 -0.00000 0.00000 -0.00023 -0.00023 -2.09971 D49 0.00082 0.00000 0.00000 -0.00018 -0.00018 0.00064 D50 2.10142 -0.00000 0.00000 -0.00021 -0.00021 2.10121 D51 0.00525 0.00000 0.00000 -0.00001 -0.00001 0.00524 D52 -3.11805 -0.00000 0.00000 -0.00003 -0.00003 -3.11808 D53 -3.13320 -0.00000 0.00000 -0.00003 -0.00003 -3.13324 D54 0.02668 -0.00000 0.00000 -0.00005 -0.00005 0.02663 D55 -0.00521 -0.00000 0.00000 -0.00001 -0.00001 -0.00522 D56 3.13327 0.00000 0.00000 -0.00001 -0.00001 3.13326 D57 3.11808 -0.00000 0.00000 0.00001 0.00001 3.11809 D58 -0.02662 0.00000 0.00000 0.00001 0.00001 -0.02661 D59 -0.55861 0.00000 0.00000 0.00022 0.00022 -0.55839 D60 1.52843 0.00000 0.00000 0.00022 0.00022 1.52866 D61 -2.66668 0.00000 0.00000 0.00022 0.00022 -2.66646 D62 2.60188 0.00000 0.00000 0.00020 0.00020 2.60208 D63 -1.59426 0.00000 0.00000 0.00020 0.00020 -1.59406 D64 0.49381 0.00000 0.00000 0.00020 0.00020 0.49401 D65 0.00146 0.00000 0.00000 0.00003 0.00003 0.00149 D66 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D67 -3.13703 0.00000 0.00000 0.00003 0.00003 -3.13700 D68 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003382 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-3.801209D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001626 -0.009995 -0.010630 2 6 0 0.005444 -0.018173 1.385464 3 6 0 1.289664 -0.013080 2.144645 4 6 0 1.911400 -1.210872 2.503449 5 6 0 3.107700 -1.206645 3.210632 6 6 0 3.713870 -0.002293 3.577724 7 6 0 3.091491 1.197723 3.218572 8 6 0 1.898744 1.192056 2.513449 9 1 0 1.427253 2.129139 2.241538 10 1 0 3.564335 2.128432 3.504876 11 6 0 5.001937 0.056218 4.339567 12 8 0 5.496842 1.125675 4.639996 13 6 0 5.682401 -1.240591 4.732117 14 1 0 5.927710 -1.835958 3.848805 15 1 0 6.595542 -1.005099 5.274311 16 1 0 5.030395 -1.848048 5.365140 17 1 0 3.563989 -2.152452 3.473461 18 1 0 1.452581 -2.152302 2.225389 19 6 0 -1.199925 -0.010713 -0.715564 20 6 0 -2.428749 -0.021422 -0.053779 21 6 0 -2.416384 -0.024940 1.341582 22 6 0 -1.220960 -0.024232 2.051990 23 1 0 -1.239794 -0.024083 3.135824 24 1 0 -3.355825 -0.025356 1.884114 25 6 0 -3.725998 -0.052532 -0.821957 26 1 0 -3.638069 0.474634 -1.773837 27 1 0 -4.025725 -1.081350 -1.045347 28 1 0 -4.536559 0.407157 -0.253628 29 1 0 -1.177314 0.000148 -1.800161 30 1 0 0.938983 0.001346 -0.549315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.512498 1.491846 0.000000 4 C 3.379699 2.510994 1.396425 0.000000 5 C 4.634264 3.790475 2.422020 1.389698 0.000000 6 C 5.165390 4.307978 2.816133 2.421493 1.397377 7 C 4.631813 3.789772 2.421970 2.775850 2.404436 8 C 3.380430 2.514277 1.399767 2.402982 2.775141 9 H 3.419042 2.713919 2.148819 3.385066 3.858822 10 H 5.444973 4.665354 3.407408 3.858238 3.379029 11 C 6.630554 5.804929 4.313173 3.811597 2.541152 12 O 7.290488 6.485046 5.022338 4.783271 3.631914 13 C 7.504411 6.702405 5.243847 4.380445 2.990845 14 H 7.306600 6.666755 5.266736 4.281525 2.959013 15 H 8.511372 7.715345 6.239491 5.446210 4.057639 16 H 7.589372 6.666063 5.266095 4.280584 2.958049 17 H 5.426105 4.645225 3.393408 2.135075 1.082510 18 H 3.421108 2.711861 2.146936 1.083570 2.145784 19 C 1.390271 2.422248 3.791946 4.634950 5.949866 20 C 2.427533 2.827848 4.319691 5.176012 6.535549 21 C 2.767627 2.422235 3.792077 4.635309 5.950234 22 C 2.396117 1.395837 2.512359 3.379883 4.634420 23 H 3.381335 2.148118 2.716748 3.426134 4.506080 24 H 3.852394 3.398063 4.652805 5.434398 6.703152 25 C 3.811956 4.335614 5.827448 6.646829 8.018303 26 H 4.070317 4.847600 6.314659 7.206435 8.554357 27 H 4.290900 4.825921 6.290518 6.918105 8.307515 28 H 4.560558 4.847404 6.314523 7.196921 8.546354 29 H 2.141207 3.398156 4.652704 5.433947 6.702667 30 H 1.083999 2.148312 2.716726 3.425555 4.505527 6 7 8 9 10 6 C 0.000000 7 C 1.398708 0.000000 8 C 2.419469 1.385595 0.000000 9 H 3.399561 2.142853 1.083681 0.000000 10 H 2.137207 1.082484 2.152654 2.482568 0.000000 11 C 1.497647 2.491881 3.775532 4.634339 2.656592 12 O 2.362143 2.794880 4.180061 4.829192 2.455321 13 C 2.596367 3.866395 5.015608 5.971964 4.164450 14 H 2.887369 4.200542 5.213886 6.209623 4.628197 15 H 3.491140 4.621349 5.874501 6.762572 4.705117 16 H 2.887024 4.200455 5.213598 6.209472 4.628423 17 H 2.157897 3.392918 3.857512 4.941184 4.280999 18 H 3.400703 3.859417 3.386263 4.281547 4.941789 19 C 6.525164 5.945922 4.634105 4.497275 6.714628 20 C 7.135821 6.532047 5.175943 4.976157 7.294035 21 C 6.525401 5.945980 4.634079 4.497058 6.714600 22 C 5.165355 4.631557 3.380068 3.418475 5.444620 23 H 4.973383 4.501076 3.422977 3.542493 5.277232 24 H 7.269761 6.696609 5.430345 5.258083 7.426593 25 C 8.643573 8.022915 6.656700 6.379709 8.753688 26 H 9.105914 8.410349 7.039305 6.672189 9.081546 27 H 9.079564 8.604065 7.275489 7.130626 9.413620 28 H 9.105849 8.418332 7.048824 6.690152 9.094704 29 H 7.269480 6.696608 5.430471 5.258489 7.426726 30 H 4.973174 4.501286 3.423369 3.543271 5.277635 11 12 13 14 15 11 C 0.000000 12 O 1.216111 0.000000 13 C 1.516193 2.375318 0.000000 14 H 2.162922 3.095626 1.093104 0.000000 15 H 2.130661 2.479858 1.087776 1.779998 0.000000 16 H 2.163062 3.096197 1.093085 1.761985 1.780028 17 H 2.774177 3.980307 2.627428 2.414173 3.708072 18 H 4.684575 5.738598 5.000628 4.770989 6.087861 19 C 8.001370 8.649860 8.863196 8.658416 9.881129 20 C 8.632648 9.282367 9.496417 9.399633 10.525872 21 C 8.001625 8.650006 8.863626 8.898869 9.881391 22 C 6.630531 7.290331 7.504600 7.590414 8.511355 23 H 6.357253 6.997624 7.207277 7.427271 8.180955 24 H 8.711377 9.342883 9.553923 9.660347 10.558553 25 C 10.140514 10.783408 10.989868 10.871555 12.025226 26 H 10.592379 11.180684 11.495242 11.333890 12.513704 27 H 10.573081 11.308111 11.298326 11.117240 12.359418 28 H 10.592617 11.186285 11.489121 11.461346 12.509047 29 H 8.711060 9.342740 9.553313 9.260857 10.558218 30 H 6.357026 6.997652 7.206660 6.899749 8.180721 16 17 18 19 20 16 H 0.000000 17 H 2.412770 0.000000 18 H 4.769838 2.452697 0.000000 19 C 8.897620 6.695509 4.502377 0.000000 20 C 9.398939 7.272937 4.979958 1.395737 0.000000 21 C 8.658363 6.695974 4.502852 2.389942 1.395420 22 C 7.306347 5.426383 3.421487 2.767666 2.427555 23 H 6.900143 5.265006 3.550647 3.851617 3.403995 24 H 9.261124 7.411773 5.268884 3.377342 2.148235 25 C 10.870992 8.718038 6.364985 2.528659 1.507953 26 H 11.467436 9.290067 6.986367 2.701860 2.160353 27 H 11.121847 8.897788 6.469659 3.039764 2.158006 28 H 11.321798 9.276943 6.968943 3.394279 2.160205 29 H 9.658831 7.411122 5.268249 1.084888 2.148582 30 H 7.425677 5.264240 3.549784 2.145393 3.404070 21 22 23 24 25 21 C 0.000000 22 C 1.390582 0.000000 23 H 2.145616 1.083997 0.000000 24 H 1.084845 2.141455 2.458529 0.000000 25 C 2.529180 3.812556 4.673975 2.731407 0.000000 26 H 3.383478 4.552827 5.486821 3.702736 1.091655 27 H 3.066498 4.310186 5.134336 3.185221 1.094626 28 H 2.688224 4.061425 4.747948 2.480150 1.091477 29 H 3.377347 3.852476 4.936440 4.280239 2.730467 30 H 3.851580 3.381241 4.281117 4.936361 4.673252 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767165 1.761654 0.000000 29 H 2.506221 3.138922 3.720477 0.000000 30 H 4.761603 5.105547 5.498516 2.458319 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190826 0.000283 -1.197885 2 6 0 1.474252 -0.006683 0.000309 3 6 0 -0.017473 -0.025615 0.000193 4 6 0 -0.746355 1.165490 0.001124 5 6 0 -2.135947 1.148373 0.001001 6 6 0 -2.833364 -0.062525 -0.000047 7 6 0 -2.103730 -1.255846 -0.000965 8 6 0 -0.718259 -1.237327 -0.000867 9 1 0 -0.165342 -2.169339 -0.001616 10 1 0 -2.647810 -2.191661 -0.001761 11 6 0 -4.329261 -0.134916 -0.000207 12 8 0 -4.898229 -1.209718 -0.001056 13 6 0 -5.126786 1.154578 0.000585 14 1 0 -4.893991 1.758392 -0.880375 15 1 0 -6.186533 0.909235 0.000908 16 1 0 -4.893291 1.757993 0.881610 17 1 0 -2.671237 2.089273 0.001730 18 1 0 -0.218644 2.111874 0.001955 19 6 0 3.581027 0.013876 -1.194833 20 6 0 4.301947 0.022799 0.000273 21 6 0 3.581232 0.011157 1.195108 22 6 0 2.190720 -0.002473 1.198231 23 1 0 1.655417 -0.014272 2.140761 24 1 0 4.113828 0.009812 2.140216 25 6 0 5.809225 0.067900 -0.000541 26 1 0 6.222796 -0.449311 -0.868391 27 1 0 6.171360 1.100378 -0.032998 28 1 0 6.222023 -0.394363 0.897920 29 1 0 4.113570 0.014659 -2.140020 30 1 0 1.655368 -0.009342 -2.140353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328847 0.1970550 0.1936063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4811176733 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001661 0.000001 0.000001 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.455544435 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0043 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 -0.000000569 -0.000002978 0.000001852 2 6 0.000007661 -0.000001032 -0.000000581 3 6 -0.000007441 -0.000001076 -0.000001209 4 6 0.000002944 0.000000706 -0.000002720 5 6 0.000001088 0.000003462 -0.000000518 6 6 0.000001533 -0.000001941 0.000004059 7 6 -0.000001870 0.000002272 -0.000002078 8 6 0.000004253 0.000001116 0.000002873 9 1 -0.000000836 -0.000000124 0.000000707 10 1 0.000000221 -0.000000147 -0.000000229 11 6 -0.000005173 -0.000002016 -0.000004066 12 8 0.000002048 0.000002293 0.000002828 13 6 -0.000000318 -0.000002238 -0.000008946 14 1 -0.000000541 -0.000000485 0.000003370 15 1 0.000000521 0.000001874 0.000000739 16 1 -0.000001003 0.000000925 0.000002923 17 1 0.000001641 -0.000001525 0.000001368 18 1 -0.000000053 -0.000000132 0.000000460 19 6 -0.000002245 0.000001307 0.000000772 20 6 0.000001234 0.000001475 -0.000003959 21 6 0.000002386 -0.000001153 0.000003277 22 6 -0.000005770 -0.000000273 -0.000001081 23 1 0.000000646 0.000000729 0.000000157 24 1 -0.000000165 -0.000000420 -0.000000213 25 6 0.000000304 -0.000000781 -0.000000388 26 1 0.000000343 -0.000001240 0.000000136 27 1 -0.000001055 -0.000000501 0.000000737 28 1 0.000000075 0.000000525 -0.000000245 29 1 0.000000092 0.000000159 0.000000013 30 1 0.000000050 0.000001217 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008946 RMS 0.000002346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005634 RMS 0.000001355 Search for a saddle point. Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00525 0.00166 0.00419 0.00685 0.01541 Eigenvalues --- 0.01729 0.01761 0.01821 0.02109 0.02136 Eigenvalues --- 0.02140 0.02161 0.02166 0.02173 0.02180 Eigenvalues --- 0.02182 0.02188 0.02189 0.02197 0.02207 Eigenvalues --- 0.02223 0.02405 0.03227 0.07054 0.07077 Eigenvalues --- 0.07164 0.07204 0.15959 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16026 Eigenvalues --- 0.16118 0.22000 0.22004 0.22955 0.22983 Eigenvalues --- 0.23978 0.24015 0.24585 0.24978 0.24994 Eigenvalues --- 0.24995 0.25007 0.26300 0.30795 0.31557 Eigenvalues --- 0.32810 0.33221 0.34283 0.34444 0.34490 Eigenvalues --- 0.34623 0.34643 0.35070 0.35410 0.35416 Eigenvalues --- 0.35514 0.35515 0.35552 0.35566 0.35696 Eigenvalues --- 0.35747 0.42173 0.42319 0.42421 0.42486 Eigenvalues --- 0.45868 0.46015 0.46307 0.46312 0.46650 Eigenvalues --- 0.46674 0.47249 0.47804 0.97121 Eigenvectors required to have negative eigenvalues: D10 D12 D9 D11 D48 1 0.50390 0.49823 0.49621 0.49053 0.04708 D49 D50 D38 D40 D45 1 0.04659 0.04091 0.02934 0.02156 0.02044 RFO step: Lambda0=4.814236713D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023081 RMS(Int)= 0.00000005 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 2.63831 -0.00000 0.00000 -0.00000 -0.00000 2.63831 R2 2.62723 0.00000 0.00000 0.00000 0.00000 2.62723 R3 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R4 2.81918 -0.00000 0.00000 -0.00001 -0.00001 2.81917 R5 2.63775 0.00000 0.00000 0.00001 0.00001 2.63776 R6 2.63886 0.00000 0.00000 -0.00000 -0.00000 2.63886 R7 2.64518 0.00000 0.00000 0.00001 0.00001 2.64518 R8 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R9 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R10 2.64066 -0.00000 0.00000 -0.00001 -0.00001 2.64065 R11 2.04565 0.00000 0.00000 0.00001 0.00001 2.04565 R12 2.64317 0.00000 0.00000 0.00000 0.00000 2.64318 R13 2.83014 -0.00001 0.00000 -0.00002 -0.00002 2.83013 R14 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R17 2.29812 0.00000 0.00000 0.00000 0.00000 2.29812 R18 2.86519 -0.00000 0.00000 -0.00000 -0.00000 2.86519 R19 2.06567 -0.00000 0.00000 -0.00001 -0.00001 2.06566 R20 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R21 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R22 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R23 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R24 2.63696 0.00000 0.00000 0.00001 0.00001 2.63697 R25 2.84962 0.00000 0.00000 0.00000 0.00000 2.84962 R26 2.62782 -0.00000 0.00000 -0.00001 -0.00001 2.62781 R27 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R28 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R29 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R30 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R31 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A1 2.10760 0.00000 0.00000 0.00000 0.00000 2.10761 A2 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A3 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A4 2.10972 0.00000 0.00000 0.00001 0.00001 2.10972 A5 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06356 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A8 2.10783 0.00000 0.00000 0.00001 0.00001 2.10784 A9 2.06810 -0.00000 0.00000 -0.00001 -0.00001 2.06809 A10 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A11 2.08378 -0.00000 0.00000 0.00000 0.00000 2.08378 A12 2.09178 -0.00000 0.00000 -0.00000 -0.00000 2.09178 A13 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A14 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A15 2.10180 -0.00000 0.00000 -0.00001 -0.00001 2.10179 A16 2.07026 0.00000 0.00000 0.00000 0.00000 2.07027 A17 2.14170 -0.00000 0.00000 -0.00002 -0.00002 2.14168 A18 2.07122 0.00000 0.00000 0.00001 0.00001 2.07124 A19 2.10621 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A20 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A21 2.11079 0.00000 0.00000 0.00000 0.00000 2.11079 A22 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A23 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08180 A24 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A25 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A26 2.07634 -0.00000 0.00000 -0.00001 -0.00001 2.07633 A27 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A28 1.93623 0.00000 0.00000 0.00008 0.00008 1.93630 A29 1.89719 -0.00000 0.00000 -0.00002 -0.00002 1.89717 A30 1.93644 -0.00000 0.00000 -0.00006 -0.00006 1.93638 A31 1.90954 0.00000 0.00000 0.00002 0.00002 1.90956 A32 1.87460 -0.00000 0.00000 0.00001 0.00001 1.87460 A33 1.90962 0.00000 0.00000 -0.00002 -0.00002 1.90960 A34 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A35 2.08167 -0.00000 0.00000 -0.00000 -0.00000 2.08167 A36 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A37 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 A38 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A39 2.11410 -0.00000 0.00000 -0.00000 -0.00000 2.11410 A40 2.11585 0.00000 0.00000 0.00000 0.00000 2.11585 A41 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A42 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A43 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A44 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 A45 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A46 1.94436 -0.00000 0.00000 -0.00000 -0.00000 1.94436 A47 1.93789 0.00000 0.00000 0.00001 0.00001 1.93790 A48 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A49 1.87337 -0.00000 0.00000 0.00000 0.00000 1.87337 A50 1.88648 0.00000 0.00000 -0.00000 -0.00000 1.88648 A51 1.87419 -0.00000 0.00000 -0.00000 -0.00000 1.87419 D1 -3.13820 0.00000 0.00000 0.00001 0.00001 -3.13819 D2 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00230 D3 -0.00123 -0.00000 0.00000 -0.00002 -0.00002 -0.00124 D4 3.13467 -0.00000 0.00000 -0.00002 -0.00002 3.13465 D5 -0.00154 -0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13695 -0.00000 0.00000 -0.00001 -0.00001 3.13694 D7 -3.13850 0.00000 0.00000 0.00002 0.00002 -3.13848 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 -1.57339 0.00000 0.00000 -0.00009 -0.00009 -1.57349 D10 1.56818 0.00000 0.00000 -0.00012 -0.00012 1.56806 D11 1.57405 0.00000 0.00000 -0.00009 -0.00009 1.57396 D12 -1.56756 0.00000 0.00000 -0.00012 -0.00012 -1.56767 D13 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D14 -3.13466 0.00000 0.00000 0.00002 0.00002 -3.13464 D15 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D16 0.00123 0.00000 0.00000 0.00002 0.00002 0.00125 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 D19 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 D20 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D21 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D22 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D23 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D24 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D25 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D26 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D28 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 D29 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D30 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D31 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 -3.14152 -0.00000 0.00000 -0.00026 -0.00026 3.14140 D38 0.00017 -0.00000 0.00000 -0.00033 -0.00033 -0.00017 D39 0.00006 -0.00000 0.00000 -0.00024 -0.00024 -0.00018 D40 -3.14144 -0.00000 0.00000 -0.00031 -0.00031 3.14143 D41 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D42 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D43 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D44 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D45 1.04179 -0.00000 0.00000 -0.00034 -0.00034 1.04146 D46 -3.14104 0.00000 0.00000 -0.00028 -0.00028 -3.14133 D47 -1.04047 -0.00000 0.00000 -0.00035 -0.00035 -1.04083 D48 -2.09971 -0.00000 0.00000 -0.00040 -0.00040 -2.10011 D49 0.00064 0.00000 0.00000 -0.00035 -0.00035 0.00029 D50 2.10121 -0.00000 0.00000 -0.00042 -0.00042 2.10079 D51 0.00524 0.00000 0.00000 0.00001 0.00001 0.00525 D52 -3.11808 0.00000 0.00000 0.00001 0.00001 -3.11807 D53 -3.13324 0.00000 0.00000 0.00001 0.00001 -3.13323 D54 0.02663 0.00000 0.00000 0.00001 0.00001 0.02664 D55 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D56 3.13326 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D57 3.11809 -0.00000 0.00000 -0.00001 -0.00001 3.11808 D58 -0.02661 -0.00000 0.00000 -0.00001 -0.00001 -0.02662 D59 -0.55839 0.00000 0.00000 0.00020 0.00020 -0.55819 D60 1.52866 0.00000 0.00000 0.00020 0.00020 1.52886 D61 -2.66646 0.00000 0.00000 0.00020 0.00020 -2.66626 D62 2.60208 0.00000 0.00000 0.00021 0.00021 2.60229 D63 -1.59406 0.00000 0.00000 0.00021 0.00021 -1.59385 D64 0.49401 0.00000 0.00000 0.00021 0.00021 0.49422 D65 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D66 3.13847 -0.00000 0.00000 -0.00002 -0.00002 3.13845 D67 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D68 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-3.045317D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R5 R(2,22) 1.3958 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3856 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R25 R(20,25) 1.508 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3906 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0848 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0917 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.7567 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5113 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8779 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.2339 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.8874 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7369 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7698 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4933 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7583 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3916 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.8501 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6456 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9303 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4241 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6173 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7104 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6723 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6771 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3835 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9394 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8085 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2788 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9127 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.666 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9654 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3686 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9375 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.701 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9499 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4088 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4065 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.413 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2271 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2711 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5015 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7973 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0652 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.129 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2293 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.4989 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2715 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.7548 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5184 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7263 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4037 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0332 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4027 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3363 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0871 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3833 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.8055 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1321 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.0702 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.6032 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.088 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.734 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.8228 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) -0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -90.1488 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 89.8504 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 90.1865 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -89.8144 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1334 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.6027 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.8068 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.0707 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9993 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -0.0011 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -180.0003 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -180.0005 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0004 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0013 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9988 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) 180.0006 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) -179.9992 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) 0.0009 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -180.0007 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 180.0001 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) -0.0008 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0014 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9991 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -180.0005 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 180.0043 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) 0.0095 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 0.0034 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 180.0086 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.002 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 180.0018 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) -179.9985 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0013 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.6903 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) -179.9686 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6147 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3045 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) 0.0366 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3905 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3004 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.6529 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.5212 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5255 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2991 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5227 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.6535 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5248 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -31.9935 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 87.5856 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -152.7768 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 149.0882 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -91.3328 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 28.3049 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0854 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.821 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7368 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001626 -0.009995 -0.010630 2 6 0 0.005444 -0.018173 1.385464 3 6 0 1.289664 -0.013080 2.144645 4 6 0 1.911400 -1.210872 2.503449 5 6 0 3.107700 -1.206645 3.210632 6 6 0 3.713870 -0.002293 3.577724 7 6 0 3.091491 1.197723 3.218572 8 6 0 1.898744 1.192056 2.513449 9 1 0 1.427253 2.129139 2.241538 10 1 0 3.564335 2.128432 3.504876 11 6 0 5.001937 0.056218 4.339567 12 8 0 5.496842 1.125675 4.639996 13 6 0 5.682401 -1.240591 4.732117 14 1 0 5.927710 -1.835958 3.848805 15 1 0 6.595542 -1.005099 5.274311 16 1 0 5.030395 -1.848048 5.365140 17 1 0 3.563989 -2.152452 3.473461 18 1 0 1.452581 -2.152302 2.225389 19 6 0 -1.199925 -0.010713 -0.715564 20 6 0 -2.428749 -0.021422 -0.053779 21 6 0 -2.416384 -0.024940 1.341582 22 6 0 -1.220960 -0.024232 2.051990 23 1 0 -1.239794 -0.024083 3.135824 24 1 0 -3.355825 -0.025356 1.884114 25 6 0 -3.725998 -0.052532 -0.821957 26 1 0 -3.638069 0.474634 -1.773837 27 1 0 -4.025725 -1.081350 -1.045347 28 1 0 -4.536559 0.407157 -0.253628 29 1 0 -1.177314 0.000148 -1.800161 30 1 0 0.938983 0.001346 -0.549315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.512498 1.491846 0.000000 4 C 3.379699 2.510994 1.396425 0.000000 5 C 4.634264 3.790475 2.422020 1.389698 0.000000 6 C 5.165390 4.307978 2.816133 2.421493 1.397377 7 C 4.631813 3.789772 2.421970 2.775850 2.404436 8 C 3.380430 2.514277 1.399767 2.402982 2.775141 9 H 3.419042 2.713919 2.148819 3.385066 3.858822 10 H 5.444973 4.665354 3.407408 3.858238 3.379029 11 C 6.630554 5.804929 4.313173 3.811597 2.541152 12 O 7.290488 6.485046 5.022338 4.783271 3.631914 13 C 7.504411 6.702405 5.243847 4.380445 2.990845 14 H 7.306600 6.666755 5.266736 4.281525 2.959013 15 H 8.511372 7.715345 6.239491 5.446210 4.057639 16 H 7.589372 6.666063 5.266095 4.280584 2.958049 17 H 5.426105 4.645225 3.393408 2.135075 1.082510 18 H 3.421108 2.711861 2.146936 1.083570 2.145784 19 C 1.390271 2.422248 3.791946 4.634950 5.949866 20 C 2.427533 2.827848 4.319691 5.176012 6.535549 21 C 2.767627 2.422235 3.792077 4.635309 5.950234 22 C 2.396117 1.395837 2.512359 3.379883 4.634420 23 H 3.381335 2.148118 2.716748 3.426134 4.506080 24 H 3.852394 3.398063 4.652805 5.434398 6.703152 25 C 3.811956 4.335614 5.827448 6.646829 8.018303 26 H 4.070317 4.847600 6.314659 7.206435 8.554357 27 H 4.290900 4.825921 6.290518 6.918105 8.307515 28 H 4.560558 4.847404 6.314523 7.196921 8.546354 29 H 2.141207 3.398156 4.652704 5.433947 6.702667 30 H 1.083999 2.148312 2.716726 3.425555 4.505527 6 7 8 9 10 6 C 0.000000 7 C 1.398708 0.000000 8 C 2.419469 1.385595 0.000000 9 H 3.399561 2.142853 1.083681 0.000000 10 H 2.137207 1.082484 2.152654 2.482568 0.000000 11 C 1.497647 2.491881 3.775532 4.634339 2.656592 12 O 2.362143 2.794880 4.180061 4.829192 2.455321 13 C 2.596367 3.866395 5.015608 5.971964 4.164450 14 H 2.887369 4.200542 5.213886 6.209623 4.628197 15 H 3.491140 4.621349 5.874501 6.762572 4.705117 16 H 2.887024 4.200455 5.213598 6.209472 4.628423 17 H 2.157897 3.392918 3.857512 4.941184 4.280999 18 H 3.400703 3.859417 3.386263 4.281547 4.941789 19 C 6.525164 5.945922 4.634105 4.497275 6.714628 20 C 7.135821 6.532047 5.175943 4.976157 7.294035 21 C 6.525401 5.945980 4.634079 4.497058 6.714600 22 C 5.165355 4.631557 3.380068 3.418475 5.444620 23 H 4.973383 4.501076 3.422977 3.542493 5.277232 24 H 7.269761 6.696609 5.430345 5.258083 7.426593 25 C 8.643573 8.022915 6.656700 6.379709 8.753688 26 H 9.105914 8.410349 7.039305 6.672189 9.081546 27 H 9.079564 8.604065 7.275489 7.130626 9.413620 28 H 9.105849 8.418332 7.048824 6.690152 9.094704 29 H 7.269480 6.696608 5.430471 5.258489 7.426726 30 H 4.973174 4.501286 3.423369 3.543271 5.277635 11 12 13 14 15 11 C 0.000000 12 O 1.216111 0.000000 13 C 1.516193 2.375318 0.000000 14 H 2.162922 3.095626 1.093104 0.000000 15 H 2.130661 2.479858 1.087776 1.779998 0.000000 16 H 2.163062 3.096197 1.093085 1.761985 1.780028 17 H 2.774177 3.980307 2.627428 2.414173 3.708072 18 H 4.684575 5.738598 5.000628 4.770989 6.087861 19 C 8.001370 8.649860 8.863196 8.658416 9.881129 20 C 8.632648 9.282367 9.496417 9.399633 10.525872 21 C 8.001625 8.650006 8.863626 8.898869 9.881391 22 C 6.630531 7.290331 7.504600 7.590414 8.511355 23 H 6.357253 6.997624 7.207277 7.427271 8.180955 24 H 8.711377 9.342883 9.553923 9.660347 10.558553 25 C 10.140514 10.783408 10.989868 10.871555 12.025226 26 H 10.592379 11.180684 11.495242 11.333890 12.513704 27 H 10.573081 11.308111 11.298326 11.117240 12.359418 28 H 10.592617 11.186285 11.489121 11.461346 12.509047 29 H 8.711060 9.342740 9.553313 9.260857 10.558218 30 H 6.357026 6.997652 7.206660 6.899749 8.180721 16 17 18 19 20 16 H 0.000000 17 H 2.412770 0.000000 18 H 4.769838 2.452697 0.000000 19 C 8.897620 6.695509 4.502377 0.000000 20 C 9.398939 7.272937 4.979958 1.395737 0.000000 21 C 8.658363 6.695974 4.502852 2.389942 1.395420 22 C 7.306347 5.426383 3.421487 2.767666 2.427555 23 H 6.900143 5.265006 3.550647 3.851617 3.403995 24 H 9.261124 7.411773 5.268884 3.377342 2.148235 25 C 10.870992 8.718038 6.364985 2.528659 1.507953 26 H 11.467436 9.290067 6.986367 2.701860 2.160353 27 H 11.121847 8.897788 6.469659 3.039764 2.158006 28 H 11.321798 9.276943 6.968943 3.394279 2.160205 29 H 9.658831 7.411122 5.268249 1.084888 2.148582 30 H 7.425677 5.264240 3.549784 2.145393 3.404070 21 22 23 24 25 21 C 0.000000 22 C 1.390582 0.000000 23 H 2.145616 1.083997 0.000000 24 H 1.084845 2.141455 2.458529 0.000000 25 C 2.529180 3.812556 4.673975 2.731407 0.000000 26 H 3.383478 4.552827 5.486821 3.702736 1.091655 27 H 3.066498 4.310186 5.134336 3.185221 1.094626 28 H 2.688224 4.061425 4.747948 2.480150 1.091477 29 H 3.377347 3.852476 4.936440 4.280239 2.730467 30 H 3.851580 3.381241 4.281117 4.936361 4.673252 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767165 1.761654 0.000000 29 H 2.506221 3.138922 3.720477 0.000000 30 H 4.761603 5.105547 5.498516 2.458319 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190826 0.000283 -1.197885 2 6 0 1.474252 -0.006683 0.000309 3 6 0 -0.017473 -0.025615 0.000193 4 6 0 -0.746355 1.165490 0.001124 5 6 0 -2.135947 1.148373 0.001001 6 6 0 -2.833364 -0.062525 -0.000047 7 6 0 -2.103730 -1.255846 -0.000965 8 6 0 -0.718259 -1.237327 -0.000867 9 1 0 -0.165342 -2.169339 -0.001616 10 1 0 -2.647810 -2.191661 -0.001761 11 6 0 -4.329261 -0.134916 -0.000207 12 8 0 -4.898229 -1.209718 -0.001056 13 6 0 -5.126786 1.154578 0.000585 14 1 0 -4.893991 1.758392 -0.880375 15 1 0 -6.186533 0.909235 0.000908 16 1 0 -4.893291 1.757993 0.881610 17 1 0 -2.671237 2.089273 0.001730 18 1 0 -0.218644 2.111874 0.001955 19 6 0 3.581027 0.013876 -1.194833 20 6 0 4.301947 0.022799 0.000273 21 6 0 3.581232 0.011157 1.195108 22 6 0 2.190720 -0.002473 1.198231 23 1 0 1.655417 -0.014272 2.140761 24 1 0 4.113828 0.009812 2.140216 25 6 0 5.809225 0.067900 -0.000541 26 1 0 6.222796 -0.449311 -0.868391 27 1 0 6.171360 1.100378 -0.032998 28 1 0 6.222023 -0.394363 0.897920 29 1 0 4.113570 0.014659 -2.140020 30 1 0 1.655368 -0.009342 -2.140353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328847 0.1970550 0.1936063 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11223 -10.26453 -10.19930 -10.19183 -10.19002 Alpha occ. eigenvalues -- -10.18945 -10.18896 -10.18617 -10.18470 -10.18408 Alpha occ. eigenvalues -- -10.18059 -10.18055 -10.17778 -10.17776 -10.17596 Alpha occ. eigenvalues -- -10.17344 -1.04653 -0.88434 -0.86489 -0.80487 Alpha occ. eigenvalues -- -0.77068 -0.76179 -0.75535 -0.73943 -0.69564 Alpha occ. eigenvalues -- -0.63699 -0.62126 -0.61826 -0.58802 -0.56236 Alpha occ. eigenvalues -- -0.53134 -0.49298 -0.48012 -0.47860 -0.46658 Alpha occ. eigenvalues -- -0.45803 -0.45111 -0.44147 -0.43562 -0.42965 Alpha occ. eigenvalues -- -0.42871 -0.42606 -0.40132 -0.39936 -0.38604 Alpha occ. eigenvalues -- -0.38221 -0.36785 -0.36181 -0.35363 -0.34899 Alpha occ. eigenvalues -- -0.34787 -0.27235 -0.26587 -0.26276 -0.25920 Alpha occ. eigenvalues -- -0.25180 Alpha virt. eigenvalues -- -0.06747 -0.03522 -0.01996 -0.01225 -0.00361 Alpha virt. eigenvalues -- 0.00313 0.01580 0.01631 0.02504 0.02600 Alpha virt. eigenvalues -- 0.02755 0.03840 0.03918 0.04335 0.04909 Alpha virt. eigenvalues -- 0.05289 0.05478 0.05876 0.07194 0.07263 Alpha virt. eigenvalues -- 0.07730 0.07821 0.08258 0.08998 0.09897 Alpha virt. eigenvalues -- 0.10074 0.10438 0.11260 0.11446 0.11539 Alpha virt. eigenvalues -- 0.12119 0.12318 0.13050 0.13345 0.14109 Alpha virt. eigenvalues -- 0.14339 0.14442 0.15073 0.15254 0.15633 Alpha virt. eigenvalues -- 0.15958 0.16375 0.17057 0.17328 0.17710 Alpha virt. eigenvalues -- 0.18033 0.18530 0.18834 0.19106 0.19627 Alpha virt. eigenvalues -- 0.20030 0.20315 0.20593 0.21012 0.21338 Alpha virt. eigenvalues -- 0.21602 0.21782 0.22301 0.22617 0.22751 Alpha virt. eigenvalues -- 0.22862 0.23042 0.23501 0.23881 0.24549 Alpha virt. eigenvalues -- 0.24724 0.25127 0.25397 0.25527 0.26362 Alpha virt. eigenvalues -- 0.27167 0.27226 0.27530 0.27968 0.28192 Alpha virt. eigenvalues -- 0.28451 0.28499 0.29337 0.29949 0.30409 Alpha virt. eigenvalues -- 0.31115 0.31508 0.31939 0.32826 0.33352 Alpha virt. eigenvalues -- 0.33754 0.34297 0.34463 0.35180 0.35617 Alpha virt. eigenvalues -- 0.36821 0.37988 0.41134 0.41628 0.42055 Alpha virt. eigenvalues -- 0.43944 0.44103 0.45807 0.45956 0.47067 Alpha virt. eigenvalues -- 0.48146 0.48582 0.49625 0.50567 0.50685 Alpha virt. eigenvalues -- 0.50914 0.52188 0.52270 0.52605 0.53230 Alpha virt. eigenvalues -- 0.53773 0.53838 0.54012 0.54177 0.55140 Alpha virt. eigenvalues -- 0.56572 0.57494 0.57739 0.58547 0.58702 Alpha virt. eigenvalues -- 0.59594 0.59806 0.60859 0.61908 0.62119 Alpha virt. eigenvalues -- 0.62626 0.62781 0.63179 0.64010 0.65035 Alpha virt. eigenvalues -- 0.65558 0.66506 0.67060 0.67414 0.67614 Alpha virt. eigenvalues -- 0.67763 0.68190 0.68285 0.68562 0.68908 Alpha virt. eigenvalues -- 0.69293 0.70135 0.70593 0.70664 0.71008 Alpha virt. eigenvalues -- 0.71756 0.72852 0.72968 0.73393 0.74812 Alpha virt. eigenvalues -- 0.75755 0.75976 0.76192 0.76745 0.77308 Alpha virt. eigenvalues -- 0.78008 0.78372 0.79502 0.80651 0.81460 Alpha virt. eigenvalues -- 0.81944 0.82280 0.83108 0.83294 0.83330 Alpha virt. eigenvalues -- 0.83920 0.84711 0.85012 0.86113 0.87643 Alpha virt. eigenvalues -- 0.88199 0.88921 0.89527 0.89986 0.92529 Alpha virt. eigenvalues -- 0.93479 0.94824 0.95924 0.97850 0.97988 Alpha virt. eigenvalues -- 0.99576 1.00526 1.00709 1.02886 1.03282 Alpha virt. eigenvalues -- 1.03464 1.04448 1.06445 1.06511 1.07300 Alpha virt. eigenvalues -- 1.09923 1.10238 1.11710 1.11805 1.13181 Alpha virt. eigenvalues -- 1.13785 1.15228 1.16288 1.16642 1.17704 Alpha virt. eigenvalues -- 1.18505 1.20715 1.20860 1.22271 1.23043 Alpha virt. eigenvalues -- 1.23291 1.24854 1.26576 1.27047 1.28781 Alpha virt. eigenvalues -- 1.29519 1.30469 1.31251 1.31715 1.32766 Alpha virt. eigenvalues -- 1.33067 1.34850 1.35958 1.36906 1.37099 Alpha virt. eigenvalues -- 1.37591 1.37984 1.38767 1.39367 1.40140 Alpha virt. eigenvalues -- 1.41860 1.43690 1.44615 1.45132 1.46121 Alpha virt. eigenvalues -- 1.48805 1.49373 1.51749 1.52430 1.53762 Alpha virt. eigenvalues -- 1.57777 1.58539 1.63938 1.64655 1.65194 Alpha virt. eigenvalues -- 1.66505 1.66658 1.67417 1.68584 1.68836 Alpha virt. eigenvalues -- 1.70921 1.72041 1.73066 1.73642 1.77271 Alpha virt. eigenvalues -- 1.77417 1.78213 1.78947 1.80689 1.81865 Alpha virt. eigenvalues -- 1.82108 1.84320 1.85126 1.86792 1.88494 Alpha virt. eigenvalues -- 1.89410 1.91453 1.93731 1.97168 1.97501 Alpha virt. eigenvalues -- 1.97820 2.00224 2.02981 2.05152 2.11744 Alpha virt. eigenvalues -- 2.14769 2.16284 2.20287 2.23209 2.23296 Alpha virt. eigenvalues -- 2.23850 2.25687 2.26686 2.29209 2.31187 Alpha virt. eigenvalues -- 2.34395 2.35333 2.35367 2.37695 2.37890 Alpha virt. eigenvalues -- 2.38564 2.43845 2.45284 2.50419 2.52846 Alpha virt. eigenvalues -- 2.53177 2.56561 2.59711 2.61834 2.63119 Alpha virt. eigenvalues -- 2.64824 2.65233 2.68741 2.70986 2.72580 Alpha virt. eigenvalues -- 2.74318 2.74452 2.74679 2.75887 2.76614 Alpha virt. eigenvalues -- 2.77323 2.77716 2.78434 2.78599 2.78743 Alpha virt. eigenvalues -- 2.80829 2.81368 2.86085 2.87307 2.88767 Alpha virt. eigenvalues -- 2.88890 2.90435 2.91594 2.92950 2.94190 Alpha virt. eigenvalues -- 2.96123 2.99037 3.02637 3.04758 3.05470 Alpha virt. eigenvalues -- 3.07199 3.07405 3.09542 3.10871 3.11045 Alpha virt. eigenvalues -- 3.11802 3.13388 3.13527 3.14584 3.16335 Alpha virt. eigenvalues -- 3.17101 3.18002 3.19086 3.24108 3.24525 Alpha virt. eigenvalues -- 3.25340 3.27231 3.29113 3.29995 3.30450 Alpha virt. eigenvalues -- 3.30828 3.31989 3.34000 3.34846 3.35852 Alpha virt. eigenvalues -- 3.36243 3.37205 3.37742 3.38581 3.39453 Alpha virt. eigenvalues -- 3.41275 3.42176 3.42845 3.44541 3.45067 Alpha virt. eigenvalues -- 3.45612 3.46327 3.48560 3.49188 3.50209 Alpha virt. eigenvalues -- 3.52475 3.53220 3.53973 3.55487 3.55835 Alpha virt. eigenvalues -- 3.56350 3.56438 3.57947 3.59579 3.59728 Alpha virt. eigenvalues -- 3.60484 3.61715 3.62660 3.63271 3.65241 Alpha virt. eigenvalues -- 3.66769 3.67218 3.67392 3.67940 3.69743 Alpha virt. eigenvalues -- 3.70408 3.72518 3.73449 3.74950 3.75623 Alpha virt. eigenvalues -- 3.79165 3.79804 3.80709 3.82749 3.82903 Alpha virt. eigenvalues -- 3.83942 3.84759 3.87054 3.90191 3.90237 Alpha virt. eigenvalues -- 3.91451 3.94549 3.96780 3.98333 4.00590 Alpha virt. eigenvalues -- 4.01449 4.06551 4.06868 4.07274 4.07702 Alpha virt. eigenvalues -- 4.09310 4.10274 4.13567 4.14686 4.16950 Alpha virt. eigenvalues -- 4.19280 4.19446 4.24131 4.27596 4.30037 Alpha virt. eigenvalues -- 4.30369 4.37344 4.44062 4.53972 4.54267 Alpha virt. eigenvalues -- 4.66733 4.68415 4.75255 4.82033 4.82200 Alpha virt. eigenvalues -- 4.87358 5.02612 5.08318 5.30252 5.30465 Alpha virt. eigenvalues -- 5.40614 6.05505 6.81960 6.87960 7.05505 Alpha virt. eigenvalues -- 7.25271 7.29981 23.67183 23.74141 23.91494 Alpha virt. eigenvalues -- 23.94869 23.99780 24.02190 24.02757 24.06453 Alpha virt. eigenvalues -- 24.10606 24.13038 24.14053 24.17247 24.19597 Alpha virt. eigenvalues -- 24.21360 24.33406 50.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.767404 0.187472 -0.291299 -0.023000 0.100529 -0.053212 2 C 0.187472 5.955402 0.210923 -0.243529 0.097805 -0.123685 3 C -0.291299 0.210923 6.146141 0.373344 -0.179305 -1.013791 4 C -0.023000 -0.243529 0.373344 8.240811 -0.942867 -0.528155 5 C 0.100529 0.097805 -0.179305 -0.942867 8.187042 -0.115357 6 C -0.053212 -0.123685 -1.013791 -0.528155 -0.115357 7.241800 7 C 0.101841 0.047453 0.160763 -1.918184 0.650812 0.439189 8 C -0.068892 -0.295299 0.158430 0.673128 -1.916405 -0.044049 9 H -0.009779 -0.009141 -0.061862 0.041205 -0.017256 0.039581 10 H 0.000245 0.002586 0.029280 -0.016738 0.014323 -0.068832 11 C -0.003458 0.038195 -0.214434 0.567602 0.336903 -0.676978 12 O -0.000057 -0.003108 0.035716 -0.026270 -0.114812 0.016373 13 C -0.001145 -0.005955 0.050455 -0.069045 0.006779 0.112270 14 H -0.000091 0.000091 0.000735 0.011838 0.005036 -0.006766 15 H -0.000002 -0.000013 -0.001380 0.000721 -0.006079 -0.016708 16 H 0.000066 0.000093 0.000720 0.011928 0.005120 -0.007043 17 H 0.000282 0.003671 0.033785 -0.009272 0.416271 -0.110511 18 H -0.009187 -0.009688 -0.038636 0.451453 -0.090716 0.031469 19 C -0.807708 0.015075 0.104708 0.102421 0.030024 0.006924 20 C 0.258295 -0.769859 -0.112249 -0.018274 0.009195 -0.005186 21 C -1.013695 0.030056 0.103544 0.105130 0.029933 0.007233 22 C -0.208159 0.181551 -0.288477 -0.029619 0.094524 -0.050737 23 H 0.043637 -0.051700 -0.010561 -0.008564 -0.000151 -0.001846 24 H -0.020923 0.020777 0.004673 -0.000270 -0.000365 0.000107 25 C 0.026610 -0.088290 0.021024 -0.014068 -0.005747 0.002462 26 H 0.018958 -0.001207 0.000248 0.000110 0.000019 -0.000000 27 H 0.001373 0.002898 -0.000685 -0.000492 -0.000047 -0.000008 28 H -0.004354 -0.001669 0.000217 0.000105 0.000020 -0.000001 29 H -0.014095 0.020209 0.004734 -0.000239 -0.000371 0.000110 30 H 0.463159 -0.052702 -0.010658 -0.008704 -0.000124 -0.001869 7 8 9 10 11 12 1 C 0.101841 -0.068892 -0.009779 0.000245 -0.003458 -0.000057 2 C 0.047453 -0.295299 -0.009141 0.002586 0.038195 -0.003108 3 C 0.160763 0.158430 -0.061862 0.029280 -0.214434 0.035716 4 C -1.918184 0.673128 0.041205 -0.016738 0.567602 -0.026270 5 C 0.650812 -1.916405 -0.017256 0.014323 0.336903 -0.114812 6 C 0.439189 -0.044049 0.039581 -0.068832 -0.676978 0.016373 7 C 9.150499 -2.107845 -0.144902 0.480073 -0.837040 0.117666 8 C -2.107845 9.335657 0.515175 -0.082765 0.311635 0.032619 9 H -0.144902 0.515175 0.561768 -0.005278 0.003374 0.000187 10 H 0.480073 -0.082765 -0.005278 0.529548 -0.023015 0.008068 11 C -0.837040 0.311635 0.003374 -0.023015 6.357614 0.131335 12 O 0.117666 0.032619 0.000187 0.008068 0.131335 8.274160 13 C 0.021385 -0.093740 -0.000236 0.005006 -0.311978 -0.010526 14 H -0.001200 0.002250 -0.000001 0.000006 -0.034931 0.002488 15 H -0.003286 0.002793 -0.000001 -0.000019 -0.030069 0.003796 16 H -0.001258 0.002254 -0.000001 0.000006 -0.034657 0.002497 17 H 0.015398 -0.007172 0.000113 -0.000408 0.004988 0.000178 18 H -0.016553 0.038932 -0.000460 0.000086 -0.001087 0.000022 19 C 0.004048 0.066342 0.001306 -0.000232 -0.003305 0.000051 20 C 0.005838 -0.072804 -0.001996 0.000011 0.001362 -0.000037 21 C 0.003768 0.063696 0.001273 -0.000231 -0.003149 0.000050 22 C 0.105871 -0.063538 -0.009968 0.000268 -0.002285 -0.000076 23 H 0.000802 -0.009267 0.000611 0.000007 -0.000130 0.000000 24 H -0.000311 0.000835 0.000007 0.000000 0.000003 -0.000000 25 C -0.001791 0.005877 -0.000120 -0.000002 0.000111 -0.000001 26 H -0.000009 -0.000186 0.000000 -0.000000 0.000000 0.000000 27 H 0.000040 0.000332 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000006 -0.000181 0.000000 -0.000000 0.000000 0.000000 29 H -0.000319 0.000856 0.000007 0.000000 0.000003 -0.000000 30 H 0.000859 -0.009370 0.000611 0.000006 -0.000131 0.000000 13 14 15 16 17 18 1 C -0.001145 -0.000091 -0.000002 0.000066 0.000282 -0.009187 2 C -0.005955 0.000091 -0.000013 0.000093 0.003671 -0.009688 3 C 0.050455 0.000735 -0.001380 0.000720 0.033785 -0.038636 4 C -0.069045 0.011838 0.000721 0.011928 -0.009272 0.451453 5 C 0.006779 0.005036 -0.006079 0.005120 0.416271 -0.090716 6 C 0.112270 -0.006766 -0.016708 -0.007043 -0.110511 0.031469 7 C 0.021385 -0.001200 -0.003286 -0.001258 0.015398 -0.016553 8 C -0.093740 0.002250 0.002793 0.002254 -0.007172 0.038932 9 H -0.000236 -0.000001 -0.000001 -0.000001 0.000113 -0.000460 10 H 0.005006 0.000006 -0.000019 0.000006 -0.000408 0.000086 11 C -0.311978 -0.034931 -0.030069 -0.034657 0.004988 -0.001087 12 O -0.010526 0.002488 0.003796 0.002497 0.000178 0.000022 13 C 5.617922 0.387375 0.433978 0.387269 -0.018452 0.001377 14 H 0.387375 0.547517 -0.021557 -0.033012 -0.000876 -0.000007 15 H 0.433978 -0.021557 0.508765 -0.021566 0.000116 -0.000002 16 H 0.387269 -0.033012 -0.021566 0.547583 -0.000878 -0.000007 17 H -0.018452 -0.000876 0.000116 -0.000878 0.583712 -0.005938 18 H 0.001377 -0.000007 -0.000002 -0.000007 -0.005938 0.564996 19 C 0.000431 0.000014 -0.000000 -0.000012 -0.000149 0.001153 20 C -0.000475 -0.000000 0.000000 -0.000000 0.000024 -0.002930 21 C 0.000424 -0.000012 -0.000000 0.000014 -0.000152 0.001125 22 C -0.001188 0.000066 -0.000002 -0.000091 0.000245 -0.009301 23 H 0.000002 0.000000 0.000000 -0.000000 0.000007 0.000599 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 25 C -0.000025 -0.000000 0.000000 -0.000000 -0.000002 -0.000197 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 30 H 0.000003 -0.000000 0.000000 0.000000 0.000007 0.000600 19 20 21 22 23 24 1 C -0.807708 0.258295 -1.013695 -0.208159 0.043637 -0.020923 2 C 0.015075 -0.769859 0.030056 0.181551 -0.051700 0.020777 3 C 0.104708 -0.112249 0.103544 -0.288477 -0.010561 0.004673 4 C 0.102421 -0.018274 0.105130 -0.029619 -0.008564 -0.000270 5 C 0.030024 0.009195 0.029933 0.094524 -0.000151 -0.000365 6 C 0.006924 -0.005186 0.007233 -0.050737 -0.001846 0.000107 7 C 0.004048 0.005838 0.003768 0.105871 0.000802 -0.000311 8 C 0.066342 -0.072804 0.063696 -0.063538 -0.009267 0.000835 9 H 0.001306 -0.001996 0.001273 -0.009968 0.000611 0.000007 10 H -0.000232 0.000011 -0.000231 0.000268 0.000007 0.000000 11 C -0.003305 0.001362 -0.003149 -0.002285 -0.000130 0.000003 12 O 0.000051 -0.000037 0.000050 -0.000076 0.000000 -0.000000 13 C 0.000431 -0.000475 0.000424 -0.001188 0.000002 -0.000000 14 H 0.000014 -0.000000 -0.000012 0.000066 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000002 0.000000 0.000000 16 H -0.000012 -0.000000 0.000014 -0.000091 -0.000000 0.000000 17 H -0.000149 0.000024 -0.000152 0.000245 0.000007 0.000000 18 H 0.001153 -0.002930 0.001125 -0.009301 0.000599 0.000008 19 C 7.207594 0.054813 0.446160 -1.009143 -0.018907 0.032777 20 C 0.054813 5.844593 0.057941 0.267754 0.036146 -0.081458 21 C 0.446160 0.057941 7.224692 -0.828775 -0.100033 0.393077 22 C -1.009143 0.267754 -0.828775 7.770639 0.462070 -0.011672 23 H -0.018907 0.036146 -0.100033 0.462070 0.570414 -0.006426 24 H 0.032777 -0.081458 0.393077 -0.011672 -0.006426 0.589392 25 C -0.053105 -0.024818 -0.047395 0.035834 0.003439 -0.005916 26 H 0.003654 -0.095700 -0.000144 -0.005159 0.000022 -0.000114 27 H -0.029282 0.042341 -0.019160 0.001272 0.000008 0.000788 28 H 0.001223 -0.100119 0.000557 0.021033 -0.000052 0.003847 29 H 0.391937 -0.078451 0.035563 -0.021911 0.000102 -0.000470 30 H -0.100529 0.036949 -0.018910 0.043516 -0.000512 0.000101 25 26 27 28 29 30 1 C 0.026610 0.018958 0.001373 -0.004354 -0.014095 0.463159 2 C -0.088290 -0.001207 0.002898 -0.001669 0.020209 -0.052702 3 C 0.021024 0.000248 -0.000685 0.000217 0.004734 -0.010658 4 C -0.014068 0.000110 -0.000492 0.000105 -0.000239 -0.008704 5 C -0.005747 0.000019 -0.000047 0.000020 -0.000371 -0.000124 6 C 0.002462 -0.000000 -0.000008 -0.000001 0.000110 -0.001869 7 C -0.001791 -0.000009 0.000040 -0.000006 -0.000319 0.000859 8 C 0.005877 -0.000186 0.000332 -0.000181 0.000856 -0.009370 9 H -0.000120 0.000000 -0.000000 0.000000 0.000007 0.000611 10 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000006 11 C 0.000111 0.000000 -0.000000 0.000000 0.000003 -0.000131 12 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000025 -0.000000 0.000000 -0.000000 -0.000000 0.000003 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000007 18 H -0.000197 -0.000000 0.000001 -0.000000 0.000008 0.000600 19 C -0.053105 0.003654 -0.029282 0.001223 0.391937 -0.100529 20 C -0.024818 -0.095700 0.042341 -0.100119 -0.078451 0.036949 21 C -0.047395 -0.000144 -0.019160 0.000557 0.035563 -0.018910 22 C 0.035834 -0.005159 0.001272 0.021033 -0.021911 0.043516 23 H 0.003439 0.000022 0.000008 -0.000052 0.000102 -0.000512 24 H -0.005916 -0.000114 0.000788 0.003847 -0.000470 0.000101 25 C 5.377806 0.445322 0.357710 0.449702 -0.006522 0.003443 26 H 0.445322 0.565699 -0.032697 -0.025595 0.003499 -0.000047 27 H 0.357710 -0.032697 0.565241 -0.031608 0.000900 0.000006 28 H 0.449702 -0.025595 -0.031608 0.564814 -0.000114 0.000022 29 H -0.006522 0.003499 0.000900 -0.000114 0.589264 -0.006447 30 H 0.003443 -0.000047 0.000006 0.000022 -0.006447 0.570417 Mulliken charges: 1 1 C -0.440817 2 C 0.841588 3 C 0.783895 4 C -0.722508 5 C -0.594732 6 C 0.927217 7 C -0.273600 8 C -0.439299 9 H 0.095783 10 H 0.127999 11 C 0.423518 12 O -0.470318 13 C -0.511911 14 H 0.141036 15 H 0.150514 16 H 0.140976 17 H 0.095012 18 H 0.092881 19 C -0.448281 20 C 0.749092 21 C -0.472580 22 C -0.444542 23 H 0.090283 24 H 0.081530 25 C -0.481339 26 H 0.123326 27 H 0.141068 28 H 0.122158 29 H 0.081749 30 H 0.090303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.350513 2 C 0.841588 3 C 0.783895 4 C -0.629627 5 C -0.499721 6 C 0.927217 7 C -0.145601 8 C -0.343516 11 C 0.423518 12 O -0.470318 13 C -0.079385 19 C -0.366532 20 C 0.749092 21 C -0.391050 22 C -0.354259 25 C -0.094786 Electronic spatial extent (au): = 5572.9011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8926 Y= 2.4485 Z= -0.0021 Tot= 3.7897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6741 YY= -94.9572 ZZ= -92.4397 XY= -12.9474 XZ= -0.0293 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6505 YY= 0.0665 ZZ= 2.5840 XY= -12.9474 XZ= -0.0293 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.3746 YYY= 0.2686 ZZZ= 0.0413 XYY= -9.0103 XXY= 67.9577 XXZ= -0.0504 XZZ= 6.1747 YZZ= -1.0758 YYZ= -0.0584 XYZ= -0.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6890.2761 YYYY= -476.3048 ZZZZ= -356.2192 XXXY= -325.1615 XXXZ= -0.7372 YYYX= 1.5654 YYYZ= 0.0423 ZZZX= 0.3115 ZZZY= -0.0547 XXYY= -1291.8942 XXZZ= -1151.1818 YYZZ= -157.4437 XXYZ= -0.1029 YYXZ= -0.3818 ZZXY= -1.5363 N-N= 9.524811176733D+02 E-N=-3.428046476003D+03 KE= 6.526380384208D+02 B after Tr= -0.001918 0.003264 0.003470 Rot= 1.000000 0.000090 -0.000195 0.000175 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 C,11,B12,6,A11,7,D10,0 H,13,B13,11,A12,6,D11,0 H,13,B14,11,A13,6,D12,0 H,13,B15,11,A14,6,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,3,A16,8,D15,0 C,1,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 C,20,B20,19,A19,1,D18,0 C,2,B21,1,A20,19,D19,0 H,22,B22,2,A21,3,D20,0 H,21,B23,22,A22,2,D21,0 C,20,B24,21,A23,22,D22,0 H,25,B25,20,A24,21,D23,0 H,25,B26,20,A25,21,D24,0 H,25,B27,20,A26,21,D25,0 H,19,B28,20,A27,21,D26,0 H,1,B29,19,A28,20,D27,0 Variables: B1=1.39613558 B2=1.49184568 B3=1.39642456 B4=1.38969763 B5=1.39737747 B6=1.39870755 B7=1.38559519 B8=1.083681 B9=1.08248417 B10=1.497647 B11=1.21611141 B12=1.5161928 B13=1.09310427 B14=1.08777605 B15=1.09308481 B16=1.08251024 B17=1.08356964 B18=1.39027105 B19=1.39573682 B20=1.39541991 B21=1.39583684 B22=1.08399742 B23=1.08484546 B24=1.50795283 B25=1.09165514 B26=1.09462622 B27=1.09147657 B28=1.08488786 B29=1.08399949 A1=120.87792893 A2=120.73690461 A3=120.75826149 A4=120.64555624 A5=118.61729743 A6=120.6770912 A7=119.91274862 A8=118.3835337 A9=118.67234507 A10=120.66596366 A11=118.96539934 A12=110.93753132 A13=108.70104692 A14=110.94993582 A15=118.93031389 A16=119.39161193 A17=120.75673248 A18=121.22710534 A19=117.79732556 A20=118.23387891 A21=119.51838874 A22=119.27147396 A23=121.12901036 A24=111.40372803 A25=111.03315775 A26=111.40272508 A27=119.50152428 A28=119.73148841 D1=-90.14878983 D2=179.99927067 D3=0.00046039 D4=0.00018824 D5=-0.00139891 D6=-179.99815472 D7=179.99908761 D8=179.99947119 D9=0.00340101 D10=-179.99138473 D11=59.69034383 D12=-179.96860389 D13=-59.61470632 D14=-179.99944863 D15=179.99974631 D16=-179.80554507 D17=-0.08801141 D18=0.30041982 D19=-0.13210685 D20=0.07065831 D21=-179.736791 D22=178.65345242 D23=149.08822149 D24=-91.33275044 D25=28.30491792 D26=-179.52122217 D27=-179.82277534 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoa cetophenone 90 deg\\0,1\C,-0.0016256873,-0.0099950318,-0.0106297386\C, 0.0054439992,-0.0181731518,1.3854639901\C,1.2896644593,-0.0130798294,2 .1446447397\C,1.9114002841,-1.2108719402,2.5034485458\C,3.1076998078,- 1.206645261,3.2106324559\C,3.7138699454,-0.002292554,3.5777238708\C,3. 0914905083,1.1977226016,3.2185716969\C,1.8987444125,1.1920562709,2.513 4485377\H,1.427252985,2.1291393818,2.2415375373\H,3.5643350115,2.12843 19135,3.5048761187\C,5.0019374005,0.0562179715,4.339567212\O,5.4968418 55,1.1256754682,4.6399955979\C,5.6824014682,-1.2405911453,4.7321170655 \H,5.9277099023,-1.8359575318,3.8488053474\H,6.5955422303,-1.005098555 6,5.2743106888\H,5.0303945456,-1.848047559,5.365140028\H,3.5639886688, -2.1524519515,3.4734605304\H,1.4525810338,-2.1523023475,2.2253894548\C ,-1.1999250667,-0.0107130216,-0.7155635501\C,-2.4287487214,-0.02142238 32,-0.0537788467\C,-2.4163843158,-0.0249401084,1.3415818517\C,-1.22096 01826,-0.0242316261,2.0519897316\H,-1.2397944216,-0.0240829213,3.13582 35115\H,-3.3558247877,-0.0253557927,1.8841139789\C,-3.7259982822,-0.05 25319012,-0.8219568887\H,-3.6380687225,0.4746337883,-1.77383696\H,-4.0 25725298,-1.0813503112,-1.0453466081\H,-4.5365594453,0.407157421,-0.25 36282578\H,-1.177313946,0.0001475283,-1.8001613811\H,0.9389830893,0.00 13455262,-0.5493146416\\Version=ES64L-G16RevC.01\State=1-A\HF=-655.455 5444\RMSD=4.656e-09\RMSF=2.346e-06\Dipole=-0.9833987,-0.9526797,-0.590 236\Quadrupole=-1.0542035,0.2278704,0.8263331,-8.2640442,-1.8053707,-4 .8962119\PG=C01 [X(C15H14O1)]\\@ The archive entry for this job was punched. ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 5 hours 50 minutes 15.7 seconds. Elapsed time: 0 days 5 hours 54 minutes 44.8 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 15:30:01 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.chk" ---------------------------------------------------------------------- C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 90 deg ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0016256873,-0.0099950318,-0.0106297386 C,0,0.0054439992,-0.0181731518,1.3854639901 C,0,1.2896644593,-0.0130798294,2.1446447397 C,0,1.9114002841,-1.2108719402,2.5034485458 C,0,3.1076998078,-1.206645261,3.2106324559 C,0,3.7138699454,-0.002292554,3.5777238708 C,0,3.0914905083,1.1977226016,3.2185716969 C,0,1.8987444125,1.1920562709,2.5134485377 H,0,1.427252985,2.1291393818,2.2415375373 H,0,3.5643350115,2.1284319135,3.5048761187 C,0,5.0019374005,0.0562179715,4.339567212 O,0,5.496841855,1.1256754682,4.6399955979 C,0,5.6824014682,-1.2405911453,4.7321170655 H,0,5.9277099023,-1.8359575318,3.8488053474 H,0,6.5955422303,-1.0050985556,5.2743106888 H,0,5.0303945456,-1.848047559,5.365140028 H,0,3.5639886688,-2.1524519515,3.4734605304 H,0,1.4525810338,-2.1523023475,2.2253894548 C,0,-1.1999250667,-0.0107130216,-0.7155635501 C,0,-2.4287487214,-0.0214223832,-0.0537788467 C,0,-2.4163843158,-0.0249401084,1.3415818517 C,0,-1.2209601826,-0.0242316261,2.0519897316 H,0,-1.2397944216,-0.0240829213,3.1358235115 H,0,-3.3558247877,-0.0253557927,1.8841139789 C,0,-3.7259982822,-0.0525319012,-0.8219568887 H,0,-3.6380687225,0.4746337883,-1.77383696 H,0,-4.025725298,-1.0813503112,-1.0453466081 H,0,-4.5365594453,0.407157421,-0.2536282578 H,0,-1.177313946,0.0001475283,-1.8001613811 H,0,0.9389830893,0.0013455262,-0.5493146416 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.3903 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.084 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4918 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.3958 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3897 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3987 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4976 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3856 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2161 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5162 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3957 calculate D2E/DX2 analytically ! ! R23 R(19,29) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(20,25) 1.508 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3906 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.0848 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.084 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0917 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0946 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 120.7567 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 119.5113 calculate D2E/DX2 analytically ! ! A3 A(19,1,30) 119.7315 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8779 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 118.2339 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 120.8874 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7369 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.7698 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.4933 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7583 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 119.3916 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 119.8501 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6456 calculate D2E/DX2 analytically ! ! A14 A(4,5,17) 118.9303 calculate D2E/DX2 analytically ! ! A15 A(6,5,17) 120.4241 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.6173 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 122.7104 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 118.6723 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.6771 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 118.3835 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.9394 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.8085 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 119.2788 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.9127 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 120.666 calculate D2E/DX2 analytically ! ! A26 A(6,11,13) 118.9654 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.3686 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 110.9375 calculate D2E/DX2 analytically ! ! A29 A(11,13,15) 108.701 calculate D2E/DX2 analytically ! ! A30 A(11,13,16) 110.9499 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 109.4088 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 107.4065 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.413 calculate D2E/DX2 analytically ! ! A34 A(1,19,20) 121.2271 calculate D2E/DX2 analytically ! ! A35 A(1,19,29) 119.2711 calculate D2E/DX2 analytically ! ! A36 A(20,19,29) 119.5015 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 117.7973 calculate D2E/DX2 analytically ! ! A38 A(19,20,25) 121.0652 calculate D2E/DX2 analytically ! ! A39 A(21,20,25) 121.129 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 121.2293 calculate D2E/DX2 analytically ! ! A41 A(20,21,24) 119.4989 calculate D2E/DX2 analytically ! ! A42 A(22,21,24) 119.2715 calculate D2E/DX2 analytically ! ! A43 A(2,22,21) 120.7548 calculate D2E/DX2 analytically ! ! A44 A(2,22,23) 119.5184 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 119.7263 calculate D2E/DX2 analytically ! ! A46 A(20,25,26) 111.4037 calculate D2E/DX2 analytically ! ! A47 A(20,25,27) 111.0332 calculate D2E/DX2 analytically ! ! A48 A(20,25,28) 111.4027 calculate D2E/DX2 analytically ! ! A49 A(26,25,27) 107.3363 calculate D2E/DX2 analytically ! ! A50 A(26,25,28) 108.0871 calculate D2E/DX2 analytically ! ! A51 A(27,25,28) 107.3833 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.8055 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,22) -0.1321 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -0.0702 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,22) 179.6032 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) -0.088 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,29) 179.734 calculate D2E/DX2 analytically ! ! D7 D(30,1,19,20) -179.8228 calculate D2E/DX2 analytically ! ! D8 D(30,1,19,29) -0.0007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -90.1488 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 89.8504 calculate D2E/DX2 analytically ! ! D11 D(22,2,3,4) 90.1865 calculate D2E/DX2 analytically ! ! D12 D(22,2,3,8) -89.8144 calculate D2E/DX2 analytically ! ! D13 D(1,2,22,21) 0.1334 calculate D2E/DX2 analytically ! ! D14 D(1,2,22,23) -179.6027 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,21) 179.8068 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,23) 0.0707 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.9993 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -0.0011 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) 179.9997 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) 179.9995 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) -0.0004 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) -0.0013 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 179.9988 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,17) -179.9994 calculate D2E/DX2 analytically ! ! D27 D(18,4,5,6) -179.9992 calculate D2E/DX2 analytically ! ! D28 D(18,4,5,17) 0.0009 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9993 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,11) -0.0008 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.0014 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.9991 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) 179.9995 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -179.9957 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,13) 0.0095 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) 0.0034 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,13) -179.9914 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) 0.002 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) -179.9982 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) -179.9985 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) 0.0013 calculate D2E/DX2 analytically ! ! D45 D(6,11,13,14) 59.6903 calculate D2E/DX2 analytically ! ! D46 D(6,11,13,15) -179.9686 calculate D2E/DX2 analytically ! ! D47 D(6,11,13,16) -59.6147 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,14) -120.3045 calculate D2E/DX2 analytically ! ! D49 D(12,11,13,15) 0.0366 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,16) 120.3905 calculate D2E/DX2 analytically ! ! D51 D(1,19,20,21) 0.3004 calculate D2E/DX2 analytically ! ! D52 D(1,19,20,25) -178.6529 calculate D2E/DX2 analytically ! ! D53 D(29,19,20,21) -179.5212 calculate D2E/DX2 analytically ! ! D54 D(29,19,20,25) 1.5255 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.2991 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,24) 179.5227 calculate D2E/DX2 analytically ! ! D57 D(25,20,21,22) 178.6535 calculate D2E/DX2 analytically ! ! D58 D(25,20,21,24) -1.5248 calculate D2E/DX2 analytically ! ! D59 D(19,20,25,26) -31.9935 calculate D2E/DX2 analytically ! ! D60 D(19,20,25,27) 87.5856 calculate D2E/DX2 analytically ! ! D61 D(19,20,25,28) -152.7768 calculate D2E/DX2 analytically ! ! D62 D(21,20,25,26) 149.0882 calculate D2E/DX2 analytically ! ! D63 D(21,20,25,27) -91.3328 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,28) 28.3049 calculate D2E/DX2 analytically ! ! D65 D(20,21,22,2) 0.0854 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) 179.821 calculate D2E/DX2 analytically ! ! D67 D(24,21,22,2) -179.7368 calculate D2E/DX2 analytically ! ! D68 D(24,21,22,23) -0.0012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001626 -0.009995 -0.010630 2 6 0 0.005444 -0.018173 1.385464 3 6 0 1.289664 -0.013080 2.144645 4 6 0 1.911400 -1.210872 2.503449 5 6 0 3.107700 -1.206645 3.210632 6 6 0 3.713870 -0.002293 3.577724 7 6 0 3.091491 1.197723 3.218572 8 6 0 1.898744 1.192056 2.513449 9 1 0 1.427253 2.129139 2.241538 10 1 0 3.564335 2.128432 3.504876 11 6 0 5.001937 0.056218 4.339567 12 8 0 5.496842 1.125675 4.639996 13 6 0 5.682401 -1.240591 4.732117 14 1 0 5.927710 -1.835958 3.848805 15 1 0 6.595542 -1.005099 5.274311 16 1 0 5.030395 -1.848048 5.365140 17 1 0 3.563989 -2.152452 3.473461 18 1 0 1.452581 -2.152302 2.225389 19 6 0 -1.199925 -0.010713 -0.715564 20 6 0 -2.428749 -0.021422 -0.053779 21 6 0 -2.416384 -0.024940 1.341582 22 6 0 -1.220960 -0.024232 2.051990 23 1 0 -1.239794 -0.024083 3.135824 24 1 0 -3.355825 -0.025356 1.884114 25 6 0 -3.725998 -0.052532 -0.821957 26 1 0 -3.638069 0.474634 -1.773837 27 1 0 -4.025725 -1.081350 -1.045347 28 1 0 -4.536559 0.407157 -0.253628 29 1 0 -1.177314 0.000148 -1.800161 30 1 0 0.938983 0.001346 -0.549315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.512498 1.491846 0.000000 4 C 3.379699 2.510994 1.396425 0.000000 5 C 4.634264 3.790475 2.422020 1.389698 0.000000 6 C 5.165390 4.307978 2.816133 2.421493 1.397377 7 C 4.631813 3.789772 2.421970 2.775850 2.404436 8 C 3.380430 2.514277 1.399767 2.402982 2.775141 9 H 3.419042 2.713919 2.148819 3.385066 3.858822 10 H 5.444973 4.665354 3.407408 3.858238 3.379029 11 C 6.630554 5.804929 4.313173 3.811597 2.541152 12 O 7.290488 6.485046 5.022338 4.783271 3.631914 13 C 7.504411 6.702405 5.243847 4.380445 2.990845 14 H 7.306600 6.666755 5.266736 4.281525 2.959013 15 H 8.511372 7.715345 6.239491 5.446210 4.057639 16 H 7.589372 6.666063 5.266095 4.280584 2.958049 17 H 5.426105 4.645225 3.393408 2.135075 1.082510 18 H 3.421108 2.711861 2.146936 1.083570 2.145784 19 C 1.390271 2.422248 3.791946 4.634950 5.949866 20 C 2.427533 2.827848 4.319691 5.176012 6.535549 21 C 2.767627 2.422235 3.792077 4.635309 5.950234 22 C 2.396117 1.395837 2.512359 3.379883 4.634420 23 H 3.381335 2.148118 2.716748 3.426134 4.506080 24 H 3.852394 3.398063 4.652805 5.434398 6.703152 25 C 3.811956 4.335614 5.827448 6.646829 8.018303 26 H 4.070317 4.847600 6.314659 7.206435 8.554357 27 H 4.290900 4.825921 6.290518 6.918105 8.307515 28 H 4.560558 4.847404 6.314523 7.196921 8.546354 29 H 2.141207 3.398156 4.652704 5.433947 6.702667 30 H 1.083999 2.148312 2.716726 3.425555 4.505527 6 7 8 9 10 6 C 0.000000 7 C 1.398708 0.000000 8 C 2.419469 1.385595 0.000000 9 H 3.399561 2.142853 1.083681 0.000000 10 H 2.137207 1.082484 2.152654 2.482568 0.000000 11 C 1.497647 2.491881 3.775532 4.634339 2.656592 12 O 2.362143 2.794880 4.180061 4.829192 2.455321 13 C 2.596367 3.866395 5.015608 5.971964 4.164450 14 H 2.887369 4.200542 5.213886 6.209623 4.628197 15 H 3.491140 4.621349 5.874501 6.762572 4.705117 16 H 2.887024 4.200455 5.213598 6.209472 4.628423 17 H 2.157897 3.392918 3.857512 4.941184 4.280999 18 H 3.400703 3.859417 3.386263 4.281547 4.941789 19 C 6.525164 5.945922 4.634105 4.497275 6.714628 20 C 7.135821 6.532047 5.175943 4.976157 7.294035 21 C 6.525401 5.945980 4.634079 4.497058 6.714600 22 C 5.165355 4.631557 3.380068 3.418475 5.444620 23 H 4.973383 4.501076 3.422977 3.542493 5.277232 24 H 7.269761 6.696609 5.430345 5.258083 7.426593 25 C 8.643573 8.022915 6.656700 6.379709 8.753688 26 H 9.105914 8.410349 7.039305 6.672189 9.081546 27 H 9.079564 8.604065 7.275489 7.130626 9.413620 28 H 9.105849 8.418332 7.048824 6.690152 9.094704 29 H 7.269480 6.696608 5.430471 5.258489 7.426726 30 H 4.973174 4.501286 3.423369 3.543271 5.277635 11 12 13 14 15 11 C 0.000000 12 O 1.216111 0.000000 13 C 1.516193 2.375318 0.000000 14 H 2.162922 3.095626 1.093104 0.000000 15 H 2.130661 2.479858 1.087776 1.779998 0.000000 16 H 2.163062 3.096197 1.093085 1.761985 1.780028 17 H 2.774177 3.980307 2.627428 2.414173 3.708072 18 H 4.684575 5.738598 5.000628 4.770989 6.087861 19 C 8.001370 8.649860 8.863196 8.658416 9.881129 20 C 8.632648 9.282367 9.496417 9.399633 10.525872 21 C 8.001625 8.650006 8.863626 8.898869 9.881391 22 C 6.630531 7.290331 7.504600 7.590414 8.511355 23 H 6.357253 6.997624 7.207277 7.427271 8.180955 24 H 8.711377 9.342883 9.553923 9.660347 10.558553 25 C 10.140514 10.783408 10.989868 10.871555 12.025226 26 H 10.592379 11.180684 11.495242 11.333890 12.513704 27 H 10.573081 11.308111 11.298326 11.117240 12.359418 28 H 10.592617 11.186285 11.489121 11.461346 12.509047 29 H 8.711060 9.342740 9.553313 9.260857 10.558218 30 H 6.357026 6.997652 7.206660 6.899749 8.180721 16 17 18 19 20 16 H 0.000000 17 H 2.412770 0.000000 18 H 4.769838 2.452697 0.000000 19 C 8.897620 6.695509 4.502377 0.000000 20 C 9.398939 7.272937 4.979958 1.395737 0.000000 21 C 8.658363 6.695974 4.502852 2.389942 1.395420 22 C 7.306347 5.426383 3.421487 2.767666 2.427555 23 H 6.900143 5.265006 3.550647 3.851617 3.403995 24 H 9.261124 7.411773 5.268884 3.377342 2.148235 25 C 10.870992 8.718038 6.364985 2.528659 1.507953 26 H 11.467436 9.290067 6.986367 2.701860 2.160353 27 H 11.121847 8.897788 6.469659 3.039764 2.158006 28 H 11.321798 9.276943 6.968943 3.394279 2.160205 29 H 9.658831 7.411122 5.268249 1.084888 2.148582 30 H 7.425677 5.264240 3.549784 2.145393 3.404070 21 22 23 24 25 21 C 0.000000 22 C 1.390582 0.000000 23 H 2.145616 1.083997 0.000000 24 H 1.084845 2.141455 2.458529 0.000000 25 C 2.529180 3.812556 4.673975 2.731407 0.000000 26 H 3.383478 4.552827 5.486821 3.702736 1.091655 27 H 3.066498 4.310186 5.134336 3.185221 1.094626 28 H 2.688224 4.061425 4.747948 2.480150 1.091477 29 H 3.377347 3.852476 4.936440 4.280239 2.730467 30 H 3.851580 3.381241 4.281117 4.936361 4.673252 26 27 28 29 30 26 H 0.000000 27 H 1.761267 0.000000 28 H 1.767165 1.761654 0.000000 29 H 2.506221 3.138922 3.720477 0.000000 30 H 4.761603 5.105547 5.498516 2.458319 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] 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 2.190826 0.000283 -1.197885 2 6 0 1.474252 -0.006683 0.000309 3 6 0 -0.017473 -0.025615 0.000193 4 6 0 -0.746355 1.165490 0.001124 5 6 0 -2.135947 1.148373 0.001001 6 6 0 -2.833364 -0.062525 -0.000047 7 6 0 -2.103730 -1.255846 -0.000965 8 6 0 -0.718259 -1.237327 -0.000867 9 1 0 -0.165342 -2.169339 -0.001616 10 1 0 -2.647810 -2.191661 -0.001761 11 6 0 -4.329261 -0.134916 -0.000207 12 8 0 -4.898229 -1.209718 -0.001056 13 6 0 -5.126786 1.154578 0.000585 14 1 0 -4.893991 1.758392 -0.880375 15 1 0 -6.186533 0.909235 0.000908 16 1 0 -4.893291 1.757993 0.881610 17 1 0 -2.671237 2.089273 0.001730 18 1 0 -0.218644 2.111874 0.001955 19 6 0 3.581027 0.013876 -1.194833 20 6 0 4.301947 0.022799 0.000273 21 6 0 3.581232 0.011157 1.195108 22 6 0 2.190720 -0.002473 1.198231 23 1 0 1.655417 -0.014272 2.140761 24 1 0 4.113828 0.009812 2.140216 25 6 0 5.809225 0.067900 -0.000541 26 1 0 6.222796 -0.449311 -0.868391 27 1 0 6.171360 1.100378 -0.032998 28 1 0 6.222023 -0.394363 0.897920 29 1 0 4.113570 0.014659 -2.140020 30 1 0 1.655368 -0.009342 -2.140353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328847 0.1970550 0.1936063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.4811176733 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= 516 RedAO= T EigKep= 1.11D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.40D-07 NBFU= 514 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199120/Gau-1598324.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) = -655.455544435 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 514 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 514 NOA= 56 NOB= 56 NVA= 458 NVB= 458 **** Warning!!: The largest alpha MO coefficient is 0.20165463D+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= 2.76D-14 1.08D-09 XBig12= 2.89D+02 9.07D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.76D-14 1.08D-09 XBig12= 5.36D+01 1.23D+00. 90 vectors produced by pass 2 Test12= 2.76D-14 1.08D-09 XBig12= 7.37D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 2.76D-14 1.08D-09 XBig12= 3.38D-03 6.42D-03. 90 vectors produced by pass 4 Test12= 2.76D-14 1.08D-09 XBig12= 9.36D-06 2.69D-04. 87 vectors produced by pass 5 Test12= 2.76D-14 1.08D-09 XBig12= 1.30D-08 8.08D-06. 31 vectors produced by pass 6 Test12= 2.76D-14 1.08D-09 XBig12= 1.34D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 2.76D-14 1.08D-09 XBig12= 1.38D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.70D-15 Solved reduced A of dimension 571 with 93 vectors. Isotropic polarizability for W= 0.000000 185.55 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11223 -10.26453 -10.19930 -10.19183 -10.19002 Alpha occ. eigenvalues -- -10.18945 -10.18896 -10.18617 -10.18470 -10.18408 Alpha occ. eigenvalues -- -10.18059 -10.18055 -10.17778 -10.17776 -10.17596 Alpha occ. eigenvalues -- -10.17344 -1.04653 -0.88434 -0.86489 -0.80487 Alpha occ. eigenvalues -- -0.77068 -0.76179 -0.75535 -0.73943 -0.69564 Alpha occ. eigenvalues -- -0.63699 -0.62126 -0.61826 -0.58802 -0.56236 Alpha occ. eigenvalues -- -0.53134 -0.49298 -0.48012 -0.47860 -0.46658 Alpha occ. eigenvalues -- -0.45803 -0.45111 -0.44147 -0.43562 -0.42965 Alpha occ. eigenvalues -- -0.42871 -0.42606 -0.40132 -0.39936 -0.38604 Alpha occ. eigenvalues -- -0.38221 -0.36785 -0.36181 -0.35363 -0.34899 Alpha occ. eigenvalues -- -0.34787 -0.27235 -0.26587 -0.26276 -0.25920 Alpha occ. eigenvalues -- -0.25180 Alpha virt. eigenvalues -- -0.06747 -0.03522 -0.01996 -0.01225 -0.00361 Alpha virt. eigenvalues -- 0.00313 0.01580 0.01631 0.02504 0.02600 Alpha virt. eigenvalues -- 0.02755 0.03840 0.03918 0.04335 0.04909 Alpha virt. eigenvalues -- 0.05289 0.05478 0.05876 0.07194 0.07263 Alpha virt. eigenvalues -- 0.07730 0.07821 0.08258 0.08998 0.09897 Alpha virt. eigenvalues -- 0.10074 0.10438 0.11260 0.11446 0.11539 Alpha virt. eigenvalues -- 0.12119 0.12318 0.13050 0.13345 0.14109 Alpha virt. eigenvalues -- 0.14339 0.14442 0.15073 0.15254 0.15633 Alpha virt. eigenvalues -- 0.15958 0.16375 0.17057 0.17328 0.17710 Alpha virt. eigenvalues -- 0.18033 0.18530 0.18834 0.19106 0.19627 Alpha virt. eigenvalues -- 0.20030 0.20315 0.20593 0.21012 0.21338 Alpha virt. eigenvalues -- 0.21602 0.21782 0.22301 0.22617 0.22751 Alpha virt. eigenvalues -- 0.22862 0.23042 0.23501 0.23881 0.24549 Alpha virt. eigenvalues -- 0.24724 0.25127 0.25397 0.25527 0.26362 Alpha virt. eigenvalues -- 0.27167 0.27226 0.27530 0.27968 0.28192 Alpha virt. eigenvalues -- 0.28451 0.28499 0.29337 0.29949 0.30409 Alpha virt. eigenvalues -- 0.31115 0.31508 0.31939 0.32826 0.33352 Alpha virt. eigenvalues -- 0.33754 0.34297 0.34463 0.35180 0.35617 Alpha virt. eigenvalues -- 0.36821 0.37988 0.41134 0.41628 0.42055 Alpha virt. eigenvalues -- 0.43944 0.44103 0.45807 0.45956 0.47067 Alpha virt. eigenvalues -- 0.48146 0.48582 0.49625 0.50567 0.50685 Alpha virt. eigenvalues -- 0.50914 0.52188 0.52270 0.52605 0.53230 Alpha virt. eigenvalues -- 0.53773 0.53838 0.54012 0.54177 0.55140 Alpha virt. eigenvalues -- 0.56572 0.57494 0.57739 0.58547 0.58702 Alpha virt. eigenvalues -- 0.59594 0.59806 0.60859 0.61908 0.62119 Alpha virt. eigenvalues -- 0.62626 0.62781 0.63179 0.64010 0.65035 Alpha virt. eigenvalues -- 0.65558 0.66506 0.67060 0.67414 0.67614 Alpha virt. eigenvalues -- 0.67763 0.68190 0.68285 0.68562 0.68908 Alpha virt. eigenvalues -- 0.69293 0.70135 0.70593 0.70664 0.71008 Alpha virt. eigenvalues -- 0.71756 0.72852 0.72968 0.73393 0.74812 Alpha virt. eigenvalues -- 0.75755 0.75976 0.76192 0.76745 0.77308 Alpha virt. eigenvalues -- 0.78008 0.78372 0.79502 0.80651 0.81460 Alpha virt. eigenvalues -- 0.81944 0.82280 0.83108 0.83294 0.83330 Alpha virt. eigenvalues -- 0.83920 0.84711 0.85012 0.86113 0.87643 Alpha virt. eigenvalues -- 0.88199 0.88921 0.89527 0.89986 0.92529 Alpha virt. eigenvalues -- 0.93479 0.94824 0.95924 0.97850 0.97988 Alpha virt. eigenvalues -- 0.99576 1.00526 1.00709 1.02886 1.03282 Alpha virt. eigenvalues -- 1.03464 1.04448 1.06445 1.06511 1.07300 Alpha virt. eigenvalues -- 1.09923 1.10238 1.11710 1.11805 1.13181 Alpha virt. eigenvalues -- 1.13785 1.15228 1.16288 1.16642 1.17704 Alpha virt. eigenvalues -- 1.18505 1.20715 1.20860 1.22271 1.23043 Alpha virt. eigenvalues -- 1.23291 1.24854 1.26576 1.27047 1.28781 Alpha virt. eigenvalues -- 1.29519 1.30469 1.31251 1.31715 1.32766 Alpha virt. eigenvalues -- 1.33067 1.34850 1.35958 1.36906 1.37099 Alpha virt. eigenvalues -- 1.37591 1.37984 1.38767 1.39367 1.40140 Alpha virt. eigenvalues -- 1.41860 1.43690 1.44615 1.45132 1.46121 Alpha virt. eigenvalues -- 1.48805 1.49373 1.51749 1.52430 1.53762 Alpha virt. eigenvalues -- 1.57777 1.58539 1.63938 1.64655 1.65193 Alpha virt. eigenvalues -- 1.66505 1.66658 1.67417 1.68584 1.68836 Alpha virt. eigenvalues -- 1.70921 1.72041 1.73066 1.73642 1.77271 Alpha virt. eigenvalues -- 1.77417 1.78213 1.78947 1.80689 1.81865 Alpha virt. eigenvalues -- 1.82108 1.84320 1.85126 1.86792 1.88494 Alpha virt. eigenvalues -- 1.89410 1.91453 1.93731 1.97168 1.97501 Alpha virt. eigenvalues -- 1.97820 2.00224 2.02981 2.05152 2.11744 Alpha virt. eigenvalues -- 2.14769 2.16284 2.20287 2.23209 2.23296 Alpha virt. eigenvalues -- 2.23850 2.25687 2.26686 2.29209 2.31187 Alpha virt. eigenvalues -- 2.34395 2.35333 2.35367 2.37695 2.37890 Alpha virt. eigenvalues -- 2.38564 2.43845 2.45284 2.50419 2.52846 Alpha virt. eigenvalues -- 2.53177 2.56561 2.59711 2.61834 2.63119 Alpha virt. eigenvalues -- 2.64824 2.65233 2.68741 2.70986 2.72580 Alpha virt. eigenvalues -- 2.74318 2.74452 2.74679 2.75887 2.76614 Alpha virt. eigenvalues -- 2.77323 2.77716 2.78434 2.78599 2.78743 Alpha virt. eigenvalues -- 2.80829 2.81368 2.86085 2.87307 2.88767 Alpha virt. eigenvalues -- 2.88890 2.90435 2.91594 2.92950 2.94190 Alpha virt. eigenvalues -- 2.96123 2.99037 3.02637 3.04758 3.05470 Alpha virt. eigenvalues -- 3.07199 3.07405 3.09542 3.10871 3.11045 Alpha virt. eigenvalues -- 3.11802 3.13388 3.13527 3.14584 3.16335 Alpha virt. eigenvalues -- 3.17101 3.18002 3.19086 3.24108 3.24525 Alpha virt. eigenvalues -- 3.25340 3.27231 3.29113 3.29995 3.30450 Alpha virt. eigenvalues -- 3.30828 3.31989 3.34000 3.34846 3.35852 Alpha virt. eigenvalues -- 3.36243 3.37205 3.37742 3.38581 3.39453 Alpha virt. eigenvalues -- 3.41275 3.42176 3.42845 3.44541 3.45067 Alpha virt. eigenvalues -- 3.45612 3.46327 3.48560 3.49188 3.50209 Alpha virt. eigenvalues -- 3.52475 3.53220 3.53973 3.55487 3.55835 Alpha virt. eigenvalues -- 3.56350 3.56438 3.57947 3.59579 3.59728 Alpha virt. eigenvalues -- 3.60484 3.61715 3.62660 3.63271 3.65241 Alpha virt. eigenvalues -- 3.66769 3.67218 3.67392 3.67940 3.69743 Alpha virt. eigenvalues -- 3.70408 3.72518 3.73449 3.74950 3.75623 Alpha virt. eigenvalues -- 3.79165 3.79804 3.80709 3.82749 3.82903 Alpha virt. eigenvalues -- 3.83942 3.84759 3.87054 3.90191 3.90237 Alpha virt. eigenvalues -- 3.91451 3.94549 3.96780 3.98333 4.00590 Alpha virt. eigenvalues -- 4.01449 4.06551 4.06868 4.07274 4.07702 Alpha virt. eigenvalues -- 4.09310 4.10274 4.13567 4.14686 4.16950 Alpha virt. eigenvalues -- 4.19280 4.19446 4.24131 4.27596 4.30037 Alpha virt. eigenvalues -- 4.30369 4.37344 4.44062 4.53972 4.54267 Alpha virt. eigenvalues -- 4.66733 4.68415 4.75255 4.82033 4.82200 Alpha virt. eigenvalues -- 4.87358 5.02612 5.08318 5.30252 5.30465 Alpha virt. eigenvalues -- 5.40614 6.05505 6.81960 6.87960 7.05505 Alpha virt. eigenvalues -- 7.25271 7.29981 23.67183 23.74141 23.91494 Alpha virt. eigenvalues -- 23.94869 23.99780 24.02190 24.02757 24.06453 Alpha virt. eigenvalues -- 24.10606 24.13038 24.14053 24.17247 24.19597 Alpha virt. eigenvalues -- 24.21360 24.33406 50.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.767404 0.187472 -0.291299 -0.023000 0.100529 -0.053212 2 C 0.187472 5.955402 0.210923 -0.243529 0.097805 -0.123685 3 C -0.291299 0.210923 6.146141 0.373344 -0.179305 -1.013791 4 C -0.023000 -0.243529 0.373344 8.240812 -0.942868 -0.528155 5 C 0.100529 0.097805 -0.179305 -0.942868 8.187042 -0.115357 6 C -0.053212 -0.123685 -1.013791 -0.528155 -0.115357 7.241801 7 C 0.101841 0.047453 0.160763 -1.918184 0.650812 0.439189 8 C -0.068892 -0.295299 0.158430 0.673128 -1.916405 -0.044049 9 H -0.009779 -0.009141 -0.061862 0.041205 -0.017256 0.039581 10 H 0.000245 0.002586 0.029280 -0.016738 0.014323 -0.068832 11 C -0.003458 0.038195 -0.214434 0.567602 0.336903 -0.676978 12 O -0.000057 -0.003108 0.035716 -0.026270 -0.114812 0.016373 13 C -0.001145 -0.005955 0.050455 -0.069045 0.006779 0.112270 14 H -0.000091 0.000091 0.000735 0.011838 0.005036 -0.006766 15 H -0.000002 -0.000013 -0.001380 0.000721 -0.006079 -0.016708 16 H 0.000066 0.000093 0.000720 0.011928 0.005120 -0.007043 17 H 0.000282 0.003671 0.033785 -0.009272 0.416271 -0.110511 18 H -0.009187 -0.009688 -0.038636 0.451453 -0.090716 0.031469 19 C -0.807709 0.015076 0.104708 0.102421 0.030024 0.006924 20 C 0.258295 -0.769859 -0.112249 -0.018274 0.009195 -0.005186 21 C -1.013695 0.030056 0.103544 0.105130 0.029933 0.007233 22 C -0.208159 0.181550 -0.288477 -0.029619 0.094524 -0.050737 23 H 0.043637 -0.051700 -0.010561 -0.008564 -0.000151 -0.001846 24 H -0.020923 0.020777 0.004673 -0.000270 -0.000365 0.000107 25 C 0.026610 -0.088290 0.021024 -0.014068 -0.005747 0.002462 26 H 0.018958 -0.001207 0.000248 0.000110 0.000019 -0.000000 27 H 0.001373 0.002898 -0.000685 -0.000492 -0.000047 -0.000008 28 H -0.004354 -0.001669 0.000217 0.000105 0.000020 -0.000001 29 H -0.014095 0.020209 0.004734 -0.000239 -0.000371 0.000110 30 H 0.463159 -0.052702 -0.010658 -0.008704 -0.000124 -0.001869 7 8 9 10 11 12 1 C 0.101841 -0.068892 -0.009779 0.000245 -0.003458 -0.000057 2 C 0.047453 -0.295299 -0.009141 0.002586 0.038195 -0.003108 3 C 0.160763 0.158430 -0.061862 0.029280 -0.214434 0.035716 4 C -1.918184 0.673128 0.041205 -0.016738 0.567602 -0.026270 5 C 0.650812 -1.916405 -0.017256 0.014323 0.336903 -0.114812 6 C 0.439189 -0.044049 0.039581 -0.068832 -0.676978 0.016373 7 C 9.150500 -2.107846 -0.144902 0.480073 -0.837040 0.117666 8 C -2.107846 9.335657 0.515175 -0.082765 0.311635 0.032619 9 H -0.144902 0.515175 0.561768 -0.005278 0.003374 0.000187 10 H 0.480073 -0.082765 -0.005278 0.529548 -0.023015 0.008068 11 C -0.837040 0.311635 0.003374 -0.023015 6.357615 0.131335 12 O 0.117666 0.032619 0.000187 0.008068 0.131335 8.274160 13 C 0.021385 -0.093740 -0.000236 0.005006 -0.311978 -0.010526 14 H -0.001200 0.002250 -0.000001 0.000006 -0.034931 0.002488 15 H -0.003286 0.002793 -0.000001 -0.000019 -0.030069 0.003796 16 H -0.001258 0.002254 -0.000001 0.000006 -0.034657 0.002497 17 H 0.015398 -0.007172 0.000113 -0.000408 0.004988 0.000178 18 H -0.016553 0.038933 -0.000460 0.000086 -0.001087 0.000022 19 C 0.004048 0.066342 0.001306 -0.000232 -0.003305 0.000051 20 C 0.005838 -0.072804 -0.001996 0.000011 0.001362 -0.000037 21 C 0.003768 0.063696 0.001273 -0.000231 -0.003149 0.000050 22 C 0.105871 -0.063538 -0.009968 0.000268 -0.002285 -0.000076 23 H 0.000802 -0.009267 0.000611 0.000007 -0.000130 0.000000 24 H -0.000311 0.000835 0.000007 0.000000 0.000003 -0.000000 25 C -0.001791 0.005877 -0.000120 -0.000002 0.000111 -0.000001 26 H -0.000009 -0.000186 0.000000 -0.000000 0.000000 0.000000 27 H 0.000040 0.000332 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000006 -0.000181 0.000000 -0.000000 0.000000 0.000000 29 H -0.000319 0.000856 0.000007 0.000000 0.000003 -0.000000 30 H 0.000859 -0.009370 0.000611 0.000006 -0.000131 0.000000 13 14 15 16 17 18 1 C -0.001145 -0.000091 -0.000002 0.000066 0.000282 -0.009187 2 C -0.005955 0.000091 -0.000013 0.000093 0.003671 -0.009688 3 C 0.050455 0.000735 -0.001380 0.000720 0.033785 -0.038636 4 C -0.069045 0.011838 0.000721 0.011928 -0.009272 0.451453 5 C 0.006779 0.005036 -0.006079 0.005120 0.416271 -0.090716 6 C 0.112270 -0.006766 -0.016708 -0.007043 -0.110511 0.031469 7 C 0.021385 -0.001200 -0.003286 -0.001258 0.015398 -0.016553 8 C -0.093740 0.002250 0.002793 0.002254 -0.007172 0.038933 9 H -0.000236 -0.000001 -0.000001 -0.000001 0.000113 -0.000460 10 H 0.005006 0.000006 -0.000019 0.000006 -0.000408 0.000086 11 C -0.311978 -0.034931 -0.030069 -0.034657 0.004988 -0.001087 12 O -0.010526 0.002488 0.003796 0.002497 0.000178 0.000022 13 C 5.617922 0.387375 0.433978 0.387269 -0.018452 0.001377 14 H 0.387375 0.547517 -0.021557 -0.033012 -0.000876 -0.000007 15 H 0.433978 -0.021557 0.508765 -0.021566 0.000116 -0.000002 16 H 0.387269 -0.033012 -0.021566 0.547583 -0.000878 -0.000007 17 H -0.018452 -0.000876 0.000116 -0.000878 0.583712 -0.005938 18 H 0.001377 -0.000007 -0.000002 -0.000007 -0.005938 0.564996 19 C 0.000431 0.000014 -0.000000 -0.000012 -0.000149 0.001153 20 C -0.000475 -0.000000 0.000000 -0.000000 0.000024 -0.002930 21 C 0.000424 -0.000012 -0.000000 0.000014 -0.000152 0.001125 22 C -0.001188 0.000066 -0.000002 -0.000091 0.000245 -0.009301 23 H 0.000002 0.000000 0.000000 -0.000000 0.000007 0.000599 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 25 C -0.000025 -0.000000 0.000000 -0.000000 -0.000002 -0.000197 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 30 H 0.000003 -0.000000 0.000000 0.000000 0.000007 0.000600 19 20 21 22 23 24 1 C -0.807709 0.258295 -1.013695 -0.208159 0.043637 -0.020923 2 C 0.015076 -0.769859 0.030056 0.181550 -0.051700 0.020777 3 C 0.104708 -0.112249 0.103544 -0.288477 -0.010561 0.004673 4 C 0.102421 -0.018274 0.105130 -0.029619 -0.008564 -0.000270 5 C 0.030024 0.009195 0.029933 0.094524 -0.000151 -0.000365 6 C 0.006924 -0.005186 0.007233 -0.050737 -0.001846 0.000107 7 C 0.004048 0.005838 0.003768 0.105871 0.000802 -0.000311 8 C 0.066342 -0.072804 0.063696 -0.063538 -0.009267 0.000835 9 H 0.001306 -0.001996 0.001273 -0.009968 0.000611 0.000007 10 H -0.000232 0.000011 -0.000231 0.000268 0.000007 0.000000 11 C -0.003305 0.001362 -0.003149 -0.002285 -0.000130 0.000003 12 O 0.000051 -0.000037 0.000050 -0.000076 0.000000 -0.000000 13 C 0.000431 -0.000475 0.000424 -0.001188 0.000002 -0.000000 14 H 0.000014 -0.000000 -0.000012 0.000066 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000002 0.000000 0.000000 16 H -0.000012 -0.000000 0.000014 -0.000091 -0.000000 0.000000 17 H -0.000149 0.000024 -0.000152 0.000245 0.000007 0.000000 18 H 0.001153 -0.002930 0.001125 -0.009301 0.000599 0.000008 19 C 7.207594 0.054812 0.446160 -1.009143 -0.018907 0.032777 20 C 0.054812 5.844594 0.057941 0.267755 0.036146 -0.081458 21 C 0.446160 0.057941 7.224692 -0.828776 -0.100033 0.393077 22 C -1.009143 0.267755 -0.828776 7.770640 0.462070 -0.011672 23 H -0.018907 0.036146 -0.100033 0.462070 0.570414 -0.006426 24 H 0.032777 -0.081458 0.393077 -0.011672 -0.006426 0.589393 25 C -0.053105 -0.024818 -0.047395 0.035834 0.003439 -0.005916 26 H 0.003655 -0.095700 -0.000144 -0.005159 0.000022 -0.000114 27 H -0.029282 0.042341 -0.019160 0.001272 0.000008 0.000788 28 H 0.001223 -0.100119 0.000557 0.021033 -0.000052 0.003847 29 H 0.391937 -0.078451 0.035563 -0.021911 0.000102 -0.000470 30 H -0.100529 0.036949 -0.018910 0.043516 -0.000512 0.000101 25 26 27 28 29 30 1 C 0.026610 0.018958 0.001373 -0.004354 -0.014095 0.463159 2 C -0.088290 -0.001207 0.002898 -0.001669 0.020209 -0.052702 3 C 0.021024 0.000248 -0.000685 0.000217 0.004734 -0.010658 4 C -0.014068 0.000110 -0.000492 0.000105 -0.000239 -0.008704 5 C -0.005747 0.000019 -0.000047 0.000020 -0.000371 -0.000124 6 C 0.002462 -0.000000 -0.000008 -0.000001 0.000110 -0.001869 7 C -0.001791 -0.000009 0.000040 -0.000006 -0.000319 0.000859 8 C 0.005877 -0.000186 0.000332 -0.000181 0.000856 -0.009370 9 H -0.000120 0.000000 -0.000000 0.000000 0.000007 0.000611 10 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000006 11 C 0.000111 0.000000 -0.000000 0.000000 0.000003 -0.000131 12 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000025 -0.000000 0.000000 -0.000000 -0.000000 0.000003 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000007 18 H -0.000197 -0.000000 0.000001 -0.000000 0.000008 0.000600 19 C -0.053105 0.003655 -0.029282 0.001223 0.391937 -0.100529 20 C -0.024818 -0.095700 0.042341 -0.100119 -0.078451 0.036949 21 C -0.047395 -0.000144 -0.019160 0.000557 0.035563 -0.018910 22 C 0.035834 -0.005159 0.001272 0.021033 -0.021911 0.043516 23 H 0.003439 0.000022 0.000008 -0.000052 0.000102 -0.000512 24 H -0.005916 -0.000114 0.000788 0.003847 -0.000470 0.000101 25 C 5.377806 0.445322 0.357710 0.449702 -0.006522 0.003443 26 H 0.445322 0.565699 -0.032697 -0.025595 0.003499 -0.000047 27 H 0.357710 -0.032697 0.565241 -0.031608 0.000900 0.000006 28 H 0.449702 -0.025595 -0.031608 0.564814 -0.000114 0.000022 29 H -0.006522 0.003499 0.000900 -0.000114 0.589264 -0.006447 30 H 0.003443 -0.000047 0.000006 0.000022 -0.006447 0.570417 Mulliken charges: 1 1 C -0.440816 2 C 0.841587 3 C 0.783895 4 C -0.722508 5 C -0.594732 6 C 0.927216 7 C -0.273600 8 C -0.439299 9 H 0.095782 10 H 0.127999 11 C 0.423517 12 O -0.470318 13 C -0.511911 14 H 0.141036 15 H 0.150514 16 H 0.140976 17 H 0.095012 18 H 0.092881 19 C -0.448282 20 C 0.749091 21 C -0.472579 22 C -0.444542 23 H 0.090283 24 H 0.081530 25 C -0.481339 26 H 0.123326 27 H 0.141068 28 H 0.122159 29 H 0.081749 30 H 0.090303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.350513 2 C 0.841587 3 C 0.783895 4 C -0.629627 5 C -0.499720 6 C 0.927216 7 C -0.145601 8 C -0.343516 11 C 0.423517 12 O -0.470318 13 C -0.079385 19 C -0.366533 20 C 0.749091 21 C -0.391050 22 C -0.354259 25 C -0.094786 APT charges: 1 1 C -0.063443 2 C 0.060364 3 C 0.189827 4 C -0.154037 5 C 0.033275 6 C -0.354630 7 C 0.019376 8 C -0.137405 9 H 0.041496 10 H 0.072702 11 C 1.099917 12 O -0.803128 13 C -0.126943 14 H 0.015612 15 H 0.015100 16 H 0.015619 17 H 0.036257 18 H 0.041574 19 C -0.070861 20 C 0.083208 21 C -0.071468 22 C -0.062651 23 H 0.040076 24 H 0.014860 25 C 0.074706 26 H -0.016946 27 H -0.031319 28 H -0.016079 29 H 0.014894 30 H 0.040046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023397 2 C 0.060364 3 C 0.189827 4 C -0.112463 5 C 0.069532 6 C -0.354630 7 C 0.092078 8 C -0.095909 11 C 1.099917 12 O -0.803128 13 C -0.080611 19 C -0.055967 20 C 0.083208 21 C -0.056607 22 C -0.022575 25 C 0.010362 Electronic spatial extent (au): = 5572.9011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8926 Y= 2.4485 Z= -0.0021 Tot= 3.7897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6741 YY= -94.9572 ZZ= -92.4397 XY= -12.9474 XZ= -0.0293 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6505 YY= 0.0665 ZZ= 2.5840 XY= -12.9474 XZ= -0.0293 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.3746 YYY= 0.2686 ZZZ= 0.0413 XYY= -9.0103 XXY= 67.9576 XXZ= -0.0503 XZZ= 6.1747 YZZ= -1.0758 YYZ= -0.0584 XYZ= -0.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6890.2757 YYYY= -476.3048 ZZZZ= -356.2192 XXXY= -325.1615 XXXZ= -0.7371 YYYX= 1.5654 YYYZ= 0.0423 ZZZX= 0.3115 ZZZY= -0.0547 XXYY= -1291.8941 XXZZ= -1151.1817 YYZZ= -157.4437 XXYZ= -0.1029 YYXZ= -0.3818 ZZXY= -1.5363 N-N= 9.524811176733D+02 E-N=-3.428046476621D+03 KE= 6.526380381184D+02 Exact polarizability: 278.191 1.642 143.767 -0.050 -0.008 134.694 Approx polarizability: 354.406 11.884 250.801 -0.095 -0.014 232.990 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 --- -56.9391 -6.8643 -1.9690 -1.2988 -0.0007 0.0005 Low frequencies --- 0.0015 20.2921 45.4900 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5936901 7.4741294 52.8792285 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 -- -56.9387 20.2137 45.4899 Red. masses -- 3.6977 1.0236 4.3835 Frc consts -- 0.0071 0.0002 0.0053 IR Inten -- 0.1358 0.0859 0.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.19 -0.00 -0.00 -0.01 -0.00 0.08 -0.01 -0.06 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.11 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.17 4 6 0.00 0.00 -0.16 0.00 -0.00 -0.01 -0.00 0.00 -0.19 5 6 0.00 0.00 -0.15 0.00 -0.00 -0.01 -0.00 0.00 -0.13 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 7 6 -0.00 -0.00 0.15 -0.00 -0.00 0.01 0.00 0.00 -0.08 8 6 -0.00 -0.00 0.16 -0.00 -0.00 0.00 0.00 0.00 -0.13 9 1 -0.00 -0.00 0.28 -0.00 -0.00 0.01 0.00 0.00 -0.13 10 1 -0.00 -0.00 0.26 -0.00 0.00 0.01 0.00 0.00 -0.02 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 12 8 -0.00 -0.00 0.05 -0.00 0.00 0.01 0.00 -0.00 0.12 13 6 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.00 -0.00 0.27 14 1 -0.02 -0.05 -0.10 -0.00 -0.01 -0.01 -0.12 0.04 0.26 15 1 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.39 16 1 0.02 0.05 -0.10 0.00 0.01 -0.01 0.12 -0.04 0.26 17 1 0.00 0.00 -0.27 0.00 0.00 -0.01 -0.00 0.00 -0.12 18 1 0.00 0.00 -0.28 0.00 -0.00 -0.02 -0.00 0.00 -0.23 19 6 -0.00 0.18 -0.00 0.00 -0.01 -0.00 0.08 -0.01 0.04 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 21 6 0.00 -0.18 -0.00 -0.00 0.01 -0.00 -0.08 0.01 0.04 22 6 0.00 -0.19 -0.00 0.00 0.01 -0.00 -0.08 0.01 -0.06 23 1 0.00 -0.34 -0.00 -0.00 0.02 -0.00 -0.15 0.02 -0.10 24 1 0.00 -0.32 -0.00 -0.00 0.02 -0.00 -0.15 0.02 0.07 25 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.19 26 1 -0.00 0.03 -0.02 -0.00 0.50 -0.28 0.06 -0.06 0.26 27 1 0.00 0.00 0.03 -0.00 0.03 0.60 0.00 -0.00 0.16 28 1 -0.00 -0.03 -0.01 0.01 -0.50 -0.25 -0.07 0.06 0.25 29 1 -0.00 0.32 -0.00 0.00 -0.02 -0.00 0.15 -0.02 0.07 30 1 -0.00 0.34 -0.00 0.00 -0.02 -0.00 0.15 -0.02 -0.10 4 5 6 A A A Frequencies -- 52.6980 54.1074 149.1944 Red. masses -- 4.7268 4.2841 1.6074 Frc consts -- 0.0077 0.0074 0.0211 IR Inten -- 4.2302 0.3032 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.00 -0.12 -0.00 -0.03 0.00 0.06 2 6 -0.00 0.00 -0.03 0.00 -0.17 -0.00 0.00 -0.00 0.08 3 6 -0.00 0.00 -0.05 0.00 -0.15 -0.00 0.00 0.00 0.05 4 6 -0.00 0.00 0.09 0.06 -0.12 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.09 0.06 -0.05 0.00 0.00 0.00 -0.08 6 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.09 7 6 0.00 0.00 -0.13 -0.06 -0.05 -0.00 -0.00 0.00 -0.10 8 6 0.00 0.00 -0.17 -0.06 -0.12 -0.00 -0.00 0.00 -0.02 9 1 0.00 0.00 -0.29 -0.11 -0.15 -0.00 -0.00 0.00 -0.01 10 1 0.00 0.00 -0.20 -0.11 -0.02 -0.00 -0.00 0.00 -0.13 11 6 0.00 -0.00 0.06 -0.00 0.08 0.00 0.00 0.00 -0.01 12 8 0.00 -0.00 0.36 -0.07 0.12 0.00 0.00 -0.00 0.04 13 6 -0.00 -0.00 -0.28 0.08 0.13 -0.00 -0.00 -0.00 0.04 14 1 0.09 -0.17 -0.37 0.12 0.12 -0.00 -0.39 -0.26 -0.24 15 1 -0.00 -0.00 -0.33 0.06 0.20 -0.00 -0.00 -0.00 0.56 16 1 -0.10 0.17 -0.37 0.12 0.12 -0.00 0.39 0.26 -0.24 17 1 -0.00 0.00 0.19 0.11 -0.02 0.00 0.00 0.00 -0.10 18 1 -0.00 0.00 0.19 0.11 -0.15 0.00 0.00 0.00 0.02 19 6 0.02 0.05 0.01 0.00 0.01 0.00 -0.03 0.00 0.02 20 6 0.00 -0.00 0.02 -0.00 0.10 0.00 -0.00 -0.00 -0.00 21 6 -0.02 -0.05 0.01 0.00 0.01 0.00 0.03 -0.00 0.02 22 6 -0.02 -0.05 -0.02 0.00 -0.12 -0.00 0.03 -0.00 0.06 23 1 -0.04 -0.09 -0.03 0.00 -0.16 -0.00 0.06 -0.00 0.08 24 1 -0.04 -0.10 0.02 -0.00 0.07 0.00 0.06 -0.00 0.01 25 6 0.00 -0.00 0.05 -0.01 0.32 0.00 -0.00 0.00 -0.06 26 1 0.02 -0.03 0.07 0.07 0.36 0.01 -0.04 0.01 -0.09 27 1 0.00 -0.01 0.03 -0.16 0.37 -0.02 -0.00 0.00 -0.07 28 1 -0.02 0.02 0.07 0.06 0.40 0.01 0.04 -0.01 -0.09 29 1 0.04 0.09 0.02 0.00 0.07 0.00 -0.06 0.00 0.01 30 1 0.04 0.09 -0.03 0.00 -0.16 -0.00 -0.06 0.00 0.08 7 8 9 A A A Frequencies -- 151.5838 160.4659 224.0258 Red. masses -- 1.8497 4.2463 5.0550 Frc consts -- 0.0250 0.0644 0.1495 IR Inten -- 0.1889 2.9328 0.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 0.00 -0.13 -0.00 -0.14 0.00 -0.02 2 6 0.00 -0.00 -0.08 0.00 -0.02 -0.00 -0.08 0.05 -0.00 3 6 0.00 0.00 -0.05 0.00 0.10 0.00 -0.01 0.06 -0.00 4 6 0.00 0.00 0.02 0.01 0.11 0.00 0.02 0.06 -0.00 5 6 0.00 0.00 0.11 0.00 0.13 0.00 0.04 -0.00 0.00 6 6 -0.00 0.00 0.12 0.00 0.12 0.00 0.13 -0.05 0.00 7 6 -0.00 0.00 0.10 -0.00 0.12 0.00 0.12 -0.05 0.00 8 6 -0.00 0.00 0.01 -0.01 0.11 0.00 0.10 0.01 -0.00 9 1 -0.00 0.00 -0.01 -0.02 0.11 0.00 0.18 0.06 -0.00 10 1 -0.00 0.00 0.11 -0.01 0.13 0.00 0.12 -0.05 0.00 11 6 -0.00 0.00 0.03 0.00 -0.01 -0.00 0.17 -0.03 0.00 12 8 0.00 -0.00 -0.09 0.14 -0.08 0.00 0.14 -0.01 -0.00 13 6 -0.00 -0.00 -0.04 -0.16 -0.11 -0.00 0.28 0.04 0.00 14 1 -0.32 -0.32 -0.36 -0.23 -0.08 0.00 0.34 0.01 -0.00 15 1 -0.00 -0.00 0.41 -0.13 -0.25 -0.01 0.26 0.15 0.00 16 1 0.32 0.32 -0.36 -0.23 -0.09 0.00 0.34 0.01 -0.00 17 1 0.00 0.00 0.14 0.00 0.13 0.00 -0.02 -0.04 0.00 18 1 0.00 0.00 0.01 0.02 0.11 0.00 0.02 0.05 -0.00 19 6 0.03 0.00 -0.02 0.00 -0.17 -0.00 -0.15 -0.06 -0.02 20 6 0.00 -0.00 0.00 0.00 -0.09 0.00 -0.18 -0.05 0.00 21 6 -0.03 -0.00 -0.02 0.00 -0.17 0.00 -0.15 -0.06 0.02 22 6 -0.03 -0.00 -0.06 0.00 -0.13 -0.00 -0.14 0.00 0.02 23 1 -0.06 -0.00 -0.08 0.00 -0.13 -0.00 -0.17 0.01 -0.00 24 1 -0.06 -0.00 -0.01 0.01 -0.18 -0.00 -0.13 -0.07 0.00 25 6 0.00 0.00 0.07 -0.01 0.21 0.00 -0.20 0.05 -0.00 26 1 0.04 -0.01 0.09 0.11 0.29 0.01 -0.16 0.08 0.00 27 1 0.00 0.00 0.07 -0.25 0.29 -0.01 -0.29 0.08 -0.00 28 1 -0.04 0.01 0.09 0.10 0.32 0.01 -0.16 0.09 0.00 29 1 0.06 0.00 -0.01 0.01 -0.18 0.00 -0.13 -0.07 -0.00 30 1 0.06 0.00 -0.08 0.00 -0.13 0.00 -0.17 0.01 0.00 10 11 12 A A A Frequencies -- 235.3667 307.4548 372.5766 Red. masses -- 4.6610 3.6990 3.0714 Frc consts -- 0.1521 0.2060 0.2512 IR Inten -- 3.3444 0.0409 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.02 -0.01 -0.08 -0.09 -0.02 0.08 2 6 -0.03 -0.15 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.12 3 6 0.00 -0.14 -0.00 -0.00 -0.00 0.13 -0.00 0.00 0.02 4 6 0.13 -0.06 -0.00 -0.00 -0.00 0.19 -0.00 0.00 -0.13 5 6 0.13 0.10 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.02 6 6 0.06 0.15 0.00 0.00 0.00 -0.20 -0.00 0.00 0.15 7 6 -0.06 0.08 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.03 8 6 -0.08 -0.09 -0.00 -0.00 -0.00 0.17 -0.00 0.00 -0.11 9 1 -0.16 -0.14 -0.00 0.00 -0.00 0.28 -0.00 0.00 -0.22 10 1 -0.18 0.15 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.11 11 6 0.07 0.05 0.00 0.00 0.00 -0.11 0.00 -0.00 0.10 12 8 0.24 -0.03 0.00 0.00 -0.00 0.07 0.00 -0.00 -0.05 13 6 -0.11 -0.07 -0.00 0.00 0.00 0.03 0.00 0.00 -0.02 14 1 -0.20 -0.04 0.00 -0.10 0.08 0.06 0.09 -0.08 -0.05 15 1 -0.08 -0.24 -0.00 0.00 0.00 0.15 0.00 0.00 -0.11 16 1 -0.20 -0.04 -0.00 0.10 -0.08 0.06 -0.08 0.08 -0.05 17 1 0.21 0.15 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.07 18 1 0.26 -0.13 -0.00 -0.00 -0.00 0.29 -0.00 0.00 -0.26 19 6 -0.06 0.13 -0.01 -0.00 0.00 -0.12 -0.08 0.01 -0.10 20 6 -0.07 0.12 0.00 0.00 0.00 -0.11 0.00 0.00 -0.14 21 6 -0.06 0.13 0.01 0.00 -0.00 -0.12 0.08 -0.01 -0.10 22 6 -0.05 -0.02 0.01 0.02 0.01 -0.08 0.09 0.01 0.08 23 1 -0.07 -0.04 -0.00 0.05 0.01 -0.07 0.20 0.03 0.14 24 1 -0.05 0.18 0.00 0.03 -0.01 -0.14 0.19 -0.03 -0.16 25 6 -0.07 -0.12 -0.00 0.00 -0.00 0.21 0.00 -0.00 0.16 26 1 -0.18 -0.20 -0.00 0.26 -0.02 0.35 0.26 -0.02 0.30 27 1 0.15 -0.20 0.01 0.01 -0.00 0.30 0.01 -0.00 0.26 28 1 -0.16 -0.22 -0.01 -0.27 0.02 0.35 -0.27 0.02 0.30 29 1 -0.05 0.18 -0.00 -0.03 0.01 -0.14 -0.19 0.03 -0.16 30 1 -0.07 -0.04 0.00 -0.05 -0.01 -0.07 -0.20 -0.03 0.14 13 14 15 A A A Frequencies -- 377.7135 408.9891 412.0540 Red. masses -- 3.8036 4.0149 2.8933 Frc consts -- 0.3197 0.3957 0.2894 IR Inten -- 0.6610 4.0379 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.19 0.01 0.01 0.10 0.03 0.00 -0.14 0.00 2 6 -0.02 -0.11 -0.00 -0.06 0.02 -0.00 -0.00 0.00 0.00 3 6 -0.04 0.11 -0.00 -0.11 -0.07 -0.00 -0.00 -0.00 -0.01 4 6 -0.07 0.11 0.00 -0.08 -0.04 -0.00 -0.00 -0.00 0.14 5 6 -0.08 0.05 0.00 -0.07 0.07 0.00 -0.00 0.00 -0.14 6 6 -0.04 0.01 -0.00 -0.07 0.08 -0.00 -0.00 0.00 0.00 7 6 -0.01 0.05 0.00 -0.18 0.05 -0.00 -0.00 0.00 0.16 8 6 -0.03 0.12 0.00 -0.19 -0.05 0.00 -0.00 -0.00 -0.15 9 1 0.01 0.14 0.00 -0.26 -0.09 0.00 -0.00 -0.00 -0.30 10 1 0.02 0.03 0.00 -0.28 0.11 -0.00 -0.00 0.00 0.35 11 6 -0.01 -0.08 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.01 12 8 -0.02 -0.08 0.00 0.14 -0.12 -0.00 0.00 -0.00 -0.00 13 6 0.15 -0.00 0.00 0.19 0.02 0.00 0.00 0.00 0.00 14 1 0.27 -0.05 0.00 0.36 -0.04 0.01 -0.01 0.01 0.01 15 1 0.10 0.21 0.00 0.13 0.30 0.00 0.00 0.00 0.01 16 1 0.28 -0.05 -0.00 0.37 -0.04 -0.01 0.02 -0.01 0.01 17 1 -0.11 0.03 0.00 -0.01 0.10 0.00 0.00 0.00 -0.35 18 1 -0.12 0.14 0.00 -0.01 -0.08 -0.00 0.00 -0.00 0.29 19 6 0.01 0.06 0.01 0.03 -0.02 0.03 -0.00 0.15 0.00 20 6 0.03 0.24 0.00 0.09 -0.13 0.00 0.00 -0.00 0.00 21 6 0.01 0.06 -0.01 0.03 -0.01 -0.03 0.00 -0.15 0.00 22 6 0.01 -0.19 -0.01 0.01 0.09 -0.03 -0.00 0.14 0.00 23 1 0.02 -0.33 -0.00 0.06 0.18 -0.00 -0.01 0.31 0.00 24 1 -0.01 0.02 -0.00 -0.01 0.04 -0.00 0.00 -0.33 0.00 25 6 0.05 -0.06 -0.00 0.11 0.03 -0.00 0.00 0.00 -0.01 26 1 -0.10 -0.18 -0.00 0.19 0.09 -0.00 0.00 0.00 -0.01 27 1 0.36 -0.17 0.00 -0.05 0.08 -0.00 -0.00 0.00 -0.01 28 1 -0.08 -0.19 -0.01 0.18 0.09 0.00 0.01 0.00 -0.01 29 1 -0.00 0.02 0.00 -0.01 0.02 0.00 -0.00 0.33 0.00 30 1 0.03 -0.34 -0.00 0.06 0.20 0.00 0.01 -0.30 0.00 16 17 18 A A A Frequencies -- 413.2249 477.0334 533.9525 Red. masses -- 2.8673 4.9729 3.2306 Frc consts -- 0.2885 0.6667 0.5427 IR Inten -- 0.0025 3.8812 3.7593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.01 -0.02 -0.04 0.04 0.01 -0.00 -0.09 2 6 -0.00 0.00 -0.01 -0.10 0.08 -0.00 0.00 0.00 -0.08 3 6 -0.00 -0.00 0.00 -0.13 0.04 -0.00 -0.00 -0.00 0.25 4 6 -0.00 -0.00 -0.13 -0.17 0.01 -0.00 -0.00 -0.00 0.08 5 6 -0.00 0.00 0.14 -0.14 -0.10 0.00 -0.00 0.00 -0.15 6 6 -0.00 0.00 -0.01 0.03 -0.12 -0.00 -0.00 -0.00 0.12 7 6 -0.00 0.00 -0.15 -0.01 -0.18 -0.00 -0.00 0.00 -0.14 8 6 -0.00 -0.00 0.15 -0.02 -0.06 -0.00 -0.00 -0.00 0.06 9 1 -0.00 -0.00 0.33 0.10 0.01 0.00 -0.00 -0.00 -0.16 10 1 -0.00 0.00 -0.32 0.00 -0.18 0.00 -0.00 0.00 -0.44 11 6 0.00 -0.00 0.00 0.15 0.17 -0.00 -0.00 -0.00 0.20 12 8 0.00 -0.00 0.01 0.25 0.13 0.00 0.00 0.00 -0.06 13 6 0.00 0.00 -0.00 -0.09 0.09 0.00 -0.00 0.00 0.01 14 1 0.01 -0.01 -0.01 -0.30 0.16 -0.01 0.19 -0.23 -0.10 15 1 0.00 0.00 -0.01 -0.01 -0.25 -0.00 -0.00 0.00 -0.20 16 1 -0.01 0.01 -0.01 -0.30 0.16 0.01 -0.19 0.23 -0.10 17 1 0.00 0.00 0.34 -0.29 -0.19 0.00 -0.00 0.00 -0.49 18 1 0.00 -0.00 -0.29 -0.22 0.04 0.00 -0.00 -0.00 -0.14 19 6 0.00 0.15 0.01 0.00 -0.02 0.04 0.02 0.00 0.02 20 6 0.00 -0.00 0.01 0.08 0.09 0.00 -0.00 0.00 0.05 21 6 -0.00 -0.15 0.01 0.00 -0.02 -0.04 -0.02 -0.00 0.02 22 6 -0.01 0.15 -0.01 -0.02 -0.04 -0.04 -0.01 0.00 -0.09 23 1 -0.02 0.33 -0.01 0.04 -0.15 -0.01 -0.08 0.00 -0.13 24 1 -0.01 -0.32 0.01 -0.05 -0.13 -0.01 -0.09 -0.00 0.06 25 6 0.00 0.00 -0.01 0.13 0.00 -0.00 -0.00 0.00 -0.01 26 1 -0.01 0.00 -0.02 0.08 -0.04 0.00 -0.06 0.00 -0.04 27 1 -0.00 0.00 -0.02 0.23 -0.03 -0.00 -0.00 -0.00 -0.03 28 1 0.02 0.00 -0.02 0.08 -0.04 -0.00 0.06 -0.00 -0.04 29 1 0.01 0.32 0.01 -0.05 -0.13 0.01 0.09 0.00 0.06 30 1 0.02 -0.32 -0.01 0.04 -0.15 0.01 0.08 -0.00 -0.13 19 20 21 A A A Frequencies -- 552.3019 580.9698 608.7005 Red. masses -- 2.6670 4.9536 2.2392 Frc consts -- 0.4793 0.9851 0.4888 IR Inten -- 14.9277 11.3881 17.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.10 -0.02 -0.07 0.02 0.00 0.04 2 6 0.02 0.25 0.00 0.16 -0.04 0.00 0.00 -0.00 0.03 3 6 0.03 -0.07 -0.00 0.10 0.03 0.00 0.00 0.00 -0.13 4 6 0.01 -0.10 -0.00 -0.06 -0.06 -0.00 -0.00 -0.00 0.04 5 6 0.02 0.02 0.00 -0.08 -0.13 0.00 -0.00 -0.00 -0.03 6 6 -0.02 0.05 -0.00 -0.13 -0.05 0.00 -0.00 0.00 -0.16 7 6 -0.01 0.05 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.02 8 6 0.00 -0.07 -0.00 -0.01 0.08 -0.00 -0.00 0.00 0.03 9 1 -0.08 -0.12 -0.00 -0.05 0.05 -0.00 -0.00 -0.00 0.35 10 1 -0.06 0.07 0.00 0.10 -0.07 -0.00 -0.00 -0.00 0.28 11 6 -0.04 -0.01 -0.00 -0.11 0.05 -0.00 -0.00 -0.00 0.23 12 8 0.00 -0.04 0.00 0.20 -0.11 0.00 0.00 0.00 -0.07 13 6 0.00 0.02 -0.00 -0.08 0.22 0.00 -0.00 0.00 0.03 14 1 0.06 -0.00 0.00 0.06 0.17 0.01 0.26 -0.34 -0.14 15 1 -0.02 0.12 0.00 -0.14 0.47 0.00 -0.00 0.00 -0.25 16 1 0.06 -0.00 -0.00 0.07 0.17 -0.00 -0.26 0.34 -0.14 17 1 0.11 0.07 0.00 -0.06 -0.12 0.00 -0.00 -0.00 0.25 18 1 0.06 -0.13 -0.00 -0.21 0.03 -0.00 -0.00 -0.00 0.36 19 6 0.01 -0.09 -0.01 0.07 0.03 -0.08 0.01 0.00 -0.02 20 6 -0.02 0.19 0.00 -0.11 -0.03 -0.00 -0.00 0.00 -0.02 21 6 0.01 -0.09 0.01 0.07 0.03 0.08 -0.01 -0.00 -0.02 22 6 0.01 0.02 0.01 0.10 -0.02 0.07 -0.02 -0.00 0.04 23 1 -0.00 -0.31 0.00 0.03 0.03 0.03 0.01 -0.00 0.06 24 1 0.03 -0.50 -0.00 0.19 0.11 0.01 0.01 -0.00 -0.04 25 6 -0.03 0.01 0.00 -0.23 -0.01 0.00 -0.00 -0.00 -0.00 26 1 -0.13 -0.07 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 27 1 0.17 -0.06 -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 28 1 -0.12 -0.07 -0.00 -0.21 0.00 0.00 -0.01 -0.00 0.00 29 1 0.03 -0.50 0.00 0.19 0.11 -0.01 -0.01 0.00 -0.04 30 1 -0.00 -0.31 -0.00 0.03 0.03 -0.03 -0.01 0.00 0.06 22 23 24 A A A Frequencies -- 641.0677 650.5909 657.7085 Red. masses -- 4.0525 6.5509 6.0807 Frc consts -- 0.9813 1.6337 1.5498 IR Inten -- 16.1455 0.9151 1.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.04 -0.01 0.06 0.00 -0.26 -0.00 -0.19 2 6 -0.10 -0.01 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.11 3 6 0.04 -0.00 -0.00 0.01 0.12 0.00 0.00 -0.00 -0.04 4 6 0.08 -0.02 -0.00 0.28 0.20 0.00 -0.00 -0.00 -0.05 5 6 0.07 -0.03 -0.00 0.28 -0.21 -0.00 -0.00 0.00 0.03 6 6 -0.02 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 -0.09 7 6 0.12 0.03 0.00 -0.26 -0.21 -0.00 -0.00 0.00 0.04 8 6 0.13 -0.00 -0.00 -0.26 0.19 0.00 -0.00 0.00 -0.05 9 1 0.15 0.01 0.00 -0.15 0.26 0.00 -0.00 -0.00 0.08 10 1 0.20 -0.02 0.00 -0.14 -0.27 -0.00 -0.00 0.00 0.25 11 6 -0.17 -0.03 0.00 -0.03 -0.00 0.00 0.00 0.00 0.04 12 8 0.05 -0.15 -0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.01 13 6 -0.12 0.21 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 14 1 0.08 0.15 0.01 0.04 -0.02 0.00 0.06 -0.08 -0.03 15 1 -0.21 0.56 0.00 -0.03 0.06 -0.00 0.00 -0.00 -0.05 16 1 0.08 0.15 -0.01 0.04 -0.02 -0.00 -0.06 0.08 -0.03 17 1 0.13 0.00 0.00 0.17 -0.27 -0.00 -0.00 -0.00 0.25 18 1 0.09 -0.03 0.00 0.18 0.26 0.00 -0.00 -0.00 0.08 19 6 -0.10 -0.00 0.06 -0.01 -0.05 0.01 -0.26 -0.00 0.19 20 6 0.07 -0.01 0.00 0.00 0.07 0.00 -0.00 -0.00 0.11 21 6 -0.09 0.00 -0.06 -0.01 -0.05 -0.01 0.26 0.00 0.19 22 6 -0.11 -0.01 -0.04 -0.01 0.06 -0.00 0.26 0.00 -0.19 23 1 -0.09 0.03 -0.03 -0.01 0.00 -0.00 0.17 -0.00 -0.24 24 1 -0.20 0.04 0.00 -0.02 -0.21 -0.00 0.17 0.00 0.24 25 6 0.20 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.05 26 1 0.20 0.01 0.00 -0.02 -0.02 0.00 0.05 -0.01 0.08 27 1 0.20 0.01 0.00 0.10 -0.02 -0.00 0.00 -0.00 0.08 28 1 0.20 0.01 -0.00 -0.01 -0.02 -0.00 -0.06 0.01 0.08 29 1 -0.20 0.04 0.00 -0.02 -0.21 0.00 -0.16 -0.00 0.24 30 1 -0.09 0.03 0.03 -0.01 0.00 0.00 -0.17 0.00 -0.24 25 26 27 A A A Frequencies -- 744.2666 766.2495 768.5565 Red. masses -- 2.9119 3.4409 5.3657 Frc consts -- 0.9503 1.1903 1.8674 IR Inten -- 3.2534 0.5857 3.6100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.01 0.03 0.00 -0.01 0.09 0.01 0.08 2 6 -0.01 0.24 0.00 -0.00 -0.00 0.01 -0.08 -0.03 0.00 3 6 -0.01 0.00 0.00 -0.00 -0.00 0.28 -0.18 -0.00 -0.00 4 6 0.03 0.00 -0.00 0.00 0.00 -0.12 0.04 0.23 0.00 5 6 0.04 -0.01 0.00 0.00 0.00 0.15 0.01 0.23 -0.00 6 6 0.01 0.00 -0.00 0.00 0.00 -0.25 0.16 0.00 0.00 7 6 -0.03 -0.02 0.00 0.00 -0.00 0.14 0.02 -0.21 -0.00 8 6 -0.02 -0.02 -0.00 0.00 -0.00 -0.12 0.04 -0.22 0.00 9 1 -0.03 -0.02 -0.00 0.00 -0.00 -0.47 0.26 -0.10 0.01 10 1 -0.06 -0.01 0.00 -0.00 -0.00 0.32 -0.18 -0.10 -0.00 11 6 -0.01 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.07 -0.00 12 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.05 -0.10 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.09 0.13 -0.00 14 1 0.01 -0.01 0.00 0.11 -0.16 -0.06 -0.01 0.11 0.00 15 1 -0.01 0.02 -0.00 -0.00 0.00 -0.10 -0.14 0.31 0.00 16 1 0.01 -0.01 -0.00 -0.11 0.16 -0.06 -0.01 0.10 -0.00 17 1 0.05 -0.00 0.00 -0.00 0.00 0.26 -0.17 0.13 -0.00 18 1 0.05 -0.01 -0.00 0.00 0.00 -0.53 0.27 0.11 0.01 19 6 0.00 0.15 0.01 0.04 0.00 -0.02 0.08 -0.01 0.04 20 6 0.01 -0.19 -0.00 0.00 0.00 0.01 0.01 0.02 -0.00 21 6 0.00 0.15 -0.01 -0.04 -0.00 -0.02 0.09 -0.01 -0.04 22 6 0.00 -0.11 -0.01 -0.03 -0.00 -0.02 0.09 0.01 -0.08 23 1 0.02 -0.56 -0.01 -0.04 0.00 -0.02 0.21 0.02 -0.01 24 1 -0.01 0.14 -0.00 -0.06 0.00 -0.01 0.09 -0.05 -0.05 25 6 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.18 -0.01 0.00 26 1 0.14 0.10 -0.01 -0.04 0.00 -0.02 -0.19 -0.00 -0.01 27 1 -0.31 0.07 0.00 -0.00 -0.00 -0.02 -0.18 -0.01 -0.00 28 1 0.12 0.10 0.01 0.03 -0.00 -0.02 -0.19 -0.00 0.01 29 1 -0.01 0.14 0.00 0.07 -0.00 -0.01 0.09 -0.05 0.05 30 1 0.02 -0.56 0.01 0.04 -0.00 -0.02 0.21 0.02 0.01 28 29 30 A A A Frequencies -- 821.7053 837.3113 848.9238 Red. masses -- 5.2116 1.5661 1.3496 Frc consts -- 2.0733 0.6469 0.5731 IR Inten -- 0.3723 34.5734 11.2076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.25 0.01 -0.08 0.02 0.01 -0.03 -0.01 2 6 0.12 0.05 0.00 -0.01 0.15 0.00 -0.00 0.00 0.00 3 6 -0.03 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.08 4 6 -0.00 0.11 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.09 5 6 -0.03 0.13 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.10 6 6 0.06 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.04 7 6 -0.04 -0.12 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 8 6 -0.01 -0.12 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 9 1 0.06 -0.08 -0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.14 10 1 -0.18 -0.05 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.10 11 6 -0.00 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.02 0.04 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 14 1 -0.02 0.04 -0.00 0.02 -0.01 0.00 -0.04 0.06 0.02 15 1 -0.03 0.08 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.05 16 1 -0.02 0.04 0.00 0.02 -0.01 -0.00 0.04 -0.06 0.02 17 1 -0.13 0.07 -0.00 0.05 0.00 0.00 0.00 -0.00 0.63 18 1 0.08 0.07 -0.00 0.02 -0.03 0.00 -0.00 -0.00 0.59 19 6 -0.01 -0.01 -0.24 0.00 -0.07 0.02 0.01 -0.03 -0.01 20 6 -0.07 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.24 0.00 -0.07 -0.02 -0.01 0.03 -0.01 22 6 -0.07 -0.02 0.25 0.01 -0.08 -0.02 -0.01 0.03 -0.01 23 1 -0.30 0.06 0.13 0.02 0.36 -0.01 -0.01 -0.21 -0.01 24 1 0.15 0.14 0.16 -0.01 0.55 -0.01 -0.02 -0.21 -0.00 25 6 0.21 0.02 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 26 1 0.21 -0.02 0.02 -0.12 -0.08 0.01 -0.01 -0.00 -0.01 27 1 0.28 -0.01 0.00 0.19 -0.05 -0.00 -0.00 0.00 -0.00 28 1 0.21 -0.02 -0.02 -0.11 -0.09 -0.02 0.01 0.00 -0.00 29 1 0.15 0.14 -0.16 -0.01 0.55 0.01 0.02 0.22 0.00 30 1 -0.30 0.06 -0.13 0.02 0.36 0.01 0.01 0.21 -0.01 31 32 33 A A A Frequencies -- 851.6398 870.0419 957.7749 Red. masses -- 1.2726 1.4240 2.1318 Frc consts -- 0.5438 0.6351 1.1522 IR Inten -- 4.1198 20.8204 48.2193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.01 0.01 -0.00 -0.02 0.00 0.02 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 3 6 0.00 0.00 -0.04 -0.00 -0.00 0.10 0.01 -0.02 -0.00 4 6 0.00 -0.00 0.04 0.00 -0.00 -0.01 -0.00 -0.03 0.00 5 6 0.00 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.01 -0.00 6 6 0.00 0.00 -0.02 -0.00 -0.00 0.06 0.05 -0.02 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.01 0.06 0.00 8 6 -0.00 -0.00 0.01 0.00 0.00 -0.12 -0.06 0.06 0.00 9 1 -0.00 -0.00 0.01 -0.00 -0.00 0.73 -0.15 0.01 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.62 -0.02 0.07 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.12 -0.13 -0.00 12 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.09 -0.00 13 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.05 0.18 0.00 14 1 0.02 -0.03 -0.01 -0.06 0.09 0.03 -0.45 0.30 -0.05 15 1 -0.00 0.00 -0.02 0.00 -0.00 0.05 0.17 -0.41 -0.00 16 1 -0.02 0.03 -0.01 0.06 -0.09 0.03 -0.45 0.30 0.05 17 1 0.00 0.00 -0.28 0.00 -0.00 0.01 -0.03 -0.02 0.00 18 1 0.00 0.00 -0.26 -0.00 -0.00 -0.02 0.01 -0.04 -0.00 19 6 -0.00 -0.07 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 20 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 21 6 0.00 0.07 0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.01 22 6 0.00 0.06 0.01 -0.01 0.00 -0.02 0.00 0.02 -0.00 23 1 0.01 -0.45 0.00 -0.01 -0.03 -0.02 0.01 -0.15 -0.00 24 1 0.01 -0.46 -0.00 -0.03 -0.04 0.00 -0.00 0.14 -0.00 25 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 26 1 0.02 -0.00 0.01 -0.03 0.00 -0.01 -0.02 -0.02 0.00 27 1 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.05 -0.01 -0.00 28 1 -0.02 0.01 0.01 0.03 -0.00 -0.01 -0.02 -0.02 -0.00 29 1 -0.01 0.46 -0.00 0.03 0.04 0.00 -0.00 0.14 0.01 30 1 -0.01 0.45 0.00 0.01 0.03 -0.02 0.01 -0.14 -0.00 34 35 36 A A A Frequencies -- 966.1387 976.5672 977.2214 Red. masses -- 1.3672 1.3710 1.3685 Frc consts -- 0.7519 0.7703 0.7700 IR Inten -- 3.8284 0.0005 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.00 -0.00 -0.03 -0.01 0.00 -0.09 0.00 2 6 -0.00 0.05 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.01 4 6 0.00 -0.02 0.00 0.00 0.00 -0.12 0.00 -0.00 0.04 5 6 0.01 -0.00 -0.00 0.00 -0.00 0.11 0.00 -0.00 -0.04 6 6 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 8 6 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.03 -0.01 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 -0.02 10 1 -0.03 0.02 -0.00 -0.00 0.00 -0.09 -0.00 0.00 0.03 11 6 0.02 -0.02 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 12 8 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 14 1 -0.08 0.05 -0.01 0.04 -0.07 -0.02 -0.01 0.02 0.01 15 1 0.03 -0.08 -0.00 0.00 -0.00 -0.05 0.00 -0.00 0.02 16 1 -0.08 0.05 0.01 -0.04 0.07 -0.02 0.01 -0.02 0.01 17 1 0.02 0.00 0.00 0.00 0.00 -0.63 0.00 -0.00 0.21 18 1 0.00 -0.02 -0.00 0.00 -0.00 0.66 0.00 0.00 -0.23 19 6 -0.00 0.07 -0.00 0.00 0.03 -0.01 -0.00 0.09 0.00 20 6 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 21 6 -0.00 0.07 0.00 -0.00 -0.03 -0.01 0.00 -0.08 0.00 22 6 -0.00 -0.09 -0.00 0.00 0.03 -0.01 -0.00 0.09 0.00 23 1 -0.01 0.53 0.00 0.01 -0.15 -0.00 0.00 -0.47 -0.00 24 1 -0.00 -0.43 0.00 -0.01 0.15 -0.00 0.00 0.45 0.00 25 6 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 26 1 0.07 0.06 -0.02 -0.05 0.00 -0.01 -0.00 0.00 -0.00 27 1 -0.14 0.03 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 28 1 0.06 0.06 0.01 0.05 -0.00 -0.01 0.00 -0.00 -0.00 29 1 -0.00 -0.41 -0.00 0.01 -0.16 -0.00 -0.00 -0.47 -0.00 30 1 -0.01 0.52 -0.00 -0.01 0.16 -0.00 -0.00 0.48 -0.00 37 38 39 A A A Frequencies -- 1002.1526 1008.7334 1027.3307 Red. masses -- 1.3637 1.4129 6.3629 Frc consts -- 0.8069 0.8470 3.9566 IR Inten -- 0.3859 0.0124 25.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.00 -0.02 0.02 0.00 0.08 2 6 0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.25 -0.00 -0.00 3 6 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.25 -0.01 0.00 4 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 0.08 -0.00 5 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.13 -0.26 -0.00 6 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 7 6 -0.00 -0.00 -0.13 0.00 0.00 -0.02 0.12 0.27 0.00 8 6 -0.00 -0.00 0.11 0.00 0.00 0.03 0.01 -0.08 -0.00 9 1 -0.00 0.00 -0.61 0.00 0.00 -0.15 -0.08 -0.12 0.00 10 1 -0.00 -0.00 0.72 0.00 0.00 0.13 0.01 0.35 -0.00 11 6 0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 12 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 14 1 -0.05 0.10 0.03 -0.01 0.02 0.01 0.01 0.00 0.00 15 1 0.00 -0.00 0.06 -0.00 0.00 0.01 -0.01 0.01 -0.00 16 1 0.05 -0.10 0.03 0.01 -0.02 0.01 0.01 0.00 -0.00 17 1 -0.00 0.00 -0.10 0.00 -0.00 0.01 0.00 -0.35 -0.00 18 1 -0.00 0.00 0.10 0.00 -0.00 -0.05 -0.08 0.11 0.00 19 6 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.13 -0.01 -0.25 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.00 21 6 0.00 -0.00 0.01 0.00 0.00 -0.06 0.13 -0.01 0.25 22 6 -0.01 -0.00 0.01 0.03 0.00 -0.02 0.01 0.00 -0.08 23 1 -0.03 0.00 -0.01 0.15 0.01 0.04 -0.06 -0.01 -0.11 24 1 0.01 0.01 0.01 0.01 -0.03 -0.07 0.05 0.03 0.31 25 6 -0.00 0.00 -0.03 0.00 -0.00 0.14 -0.02 -0.02 -0.01 26 1 0.11 -0.01 0.03 -0.59 0.05 -0.17 0.06 0.03 0.00 27 1 0.00 0.00 0.05 -0.02 -0.00 -0.27 -0.07 0.01 0.01 28 1 -0.12 0.01 0.03 0.61 -0.04 -0.17 0.01 0.03 0.01 29 1 -0.01 -0.01 0.01 -0.01 0.03 -0.08 0.05 0.03 -0.30 30 1 0.03 -0.00 -0.01 -0.15 -0.01 0.05 -0.05 -0.01 0.11 40 41 42 A A A Frequencies -- 1039.9127 1048.4766 1052.3473 Red. masses -- 2.8782 1.9047 2.5763 Frc consts -- 1.8338 1.2337 1.6810 IR Inten -- 0.8526 0.7192 1.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.11 -0.00 -0.00 -0.00 0.02 0.00 0.16 2 6 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 3 6 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.14 0.01 0.00 4 6 -0.03 -0.18 -0.00 -0.00 0.00 -0.00 0.03 0.11 0.00 5 6 -0.01 0.14 0.00 0.00 -0.00 0.03 -0.06 0.01 0.00 6 6 0.04 -0.00 -0.00 0.00 0.00 -0.08 -0.06 0.00 -0.00 7 6 -0.00 -0.14 -0.00 0.00 -0.00 0.04 -0.05 -0.01 0.00 8 6 -0.03 0.18 0.00 -0.00 0.00 -0.02 0.03 -0.11 -0.00 9 1 0.19 0.32 0.00 -0.00 -0.00 0.08 -0.13 -0.22 0.00 10 1 0.25 -0.28 -0.00 0.00 0.00 -0.22 -0.20 0.07 -0.00 11 6 0.01 -0.01 -0.00 -0.00 -0.00 0.21 -0.02 0.01 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.00 13 6 -0.03 -0.00 -0.00 0.00 0.00 -0.16 0.04 0.01 -0.00 14 1 0.04 -0.01 0.01 -0.27 0.52 0.15 -0.07 0.02 -0.02 15 1 -0.05 0.09 0.00 0.00 -0.00 0.33 0.07 -0.15 -0.00 16 1 0.04 -0.01 -0.01 0.27 -0.52 0.15 -0.07 0.02 0.02 17 1 0.23 0.27 0.00 0.00 0.00 -0.14 -0.18 -0.06 -0.00 18 1 0.21 -0.32 0.00 -0.00 -0.00 0.03 -0.14 0.22 0.00 19 6 0.03 -0.01 -0.13 0.00 -0.00 0.00 -0.05 -0.00 -0.06 20 6 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 21 6 0.03 -0.01 0.13 0.00 0.00 0.00 -0.05 -0.00 0.06 22 6 0.01 0.00 -0.11 0.00 0.00 -0.00 0.02 0.00 -0.16 23 1 -0.14 -0.00 -0.20 0.00 -0.00 0.00 -0.25 -0.01 -0.32 24 1 -0.13 0.02 0.22 -0.00 -0.00 0.00 -0.30 0.01 0.20 25 6 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 26 1 0.05 0.03 -0.00 -0.00 0.00 -0.00 0.05 0.02 -0.00 27 1 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.04 0.03 0.01 0.00 -0.00 -0.00 0.04 0.02 0.00 29 1 -0.13 0.02 -0.22 0.00 0.00 0.00 -0.30 0.01 -0.20 30 1 -0.13 -0.00 0.20 -0.00 0.00 0.00 -0.25 -0.01 0.32 43 44 45 A A A Frequencies -- 1065.3620 1092.8894 1133.9617 Red. masses -- 1.5517 2.3157 1.3694 Frc consts -- 1.0376 1.6296 1.0375 IR Inten -- 10.7688 3.2792 4.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 0.00 0.02 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.01 0.02 0.00 3 6 -0.01 -0.00 -0.00 0.04 0.00 0.00 0.00 -0.05 -0.00 4 6 -0.00 -0.00 -0.00 -0.08 -0.04 -0.00 0.07 0.04 0.00 5 6 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.08 0.03 0.00 6 6 0.00 -0.00 -0.00 0.23 -0.01 0.00 -0.00 -0.04 -0.00 7 6 0.00 0.00 0.00 -0.02 0.05 0.00 0.08 0.03 0.00 8 6 -0.00 0.01 0.00 -0.06 0.04 0.00 -0.08 0.02 0.00 9 1 0.00 0.01 0.00 -0.20 -0.04 -0.00 -0.48 -0.21 -0.00 10 1 0.01 -0.00 -0.00 -0.36 0.25 0.00 0.51 -0.21 -0.00 11 6 0.00 -0.00 0.00 0.12 -0.07 -0.00 0.01 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.03 0.03 0.00 0.01 0.02 0.00 13 6 -0.00 -0.00 -0.00 -0.14 -0.01 -0.00 -0.02 -0.01 -0.00 14 1 0.00 -0.00 0.00 0.22 -0.03 0.07 0.05 -0.02 0.01 15 1 -0.00 0.01 0.00 -0.27 0.56 0.00 -0.04 0.11 0.00 16 1 0.00 -0.00 -0.00 0.22 -0.03 -0.07 0.05 -0.02 -0.01 17 1 0.01 0.00 0.00 -0.20 -0.17 -0.00 -0.42 -0.16 -0.00 18 1 0.01 -0.01 0.00 -0.26 0.06 0.00 0.40 -0.13 -0.00 19 6 0.00 0.04 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 20 6 -0.00 -0.14 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.04 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 22 6 0.01 -0.00 -0.02 0.01 0.00 -0.02 0.00 -0.00 -0.00 23 1 -0.01 0.01 -0.03 -0.05 -0.00 -0.05 -0.00 0.02 -0.00 24 1 -0.01 -0.17 0.02 -0.06 0.00 0.01 -0.01 -0.00 0.00 25 6 -0.01 0.15 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.34 -0.28 0.09 0.01 0.00 -0.00 0.00 0.00 -0.00 27 1 0.70 -0.11 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.31 -0.29 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.17 -0.02 -0.06 0.00 -0.01 -0.00 -0.00 0.00 30 1 -0.02 0.01 0.03 -0.05 -0.00 0.05 -0.00 0.02 0.00 46 47 48 A A A Frequencies -- 1137.9725 1205.2861 1210.3563 Red. masses -- 1.3520 1.1585 1.1350 Frc consts -- 1.0315 0.9916 0.9797 IR Inten -- 5.3853 22.9594 2.9854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.03 -0.00 -0.00 0.00 -0.04 -0.00 0.03 2 6 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.05 -0.03 -0.00 -0.01 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.06 -0.02 -0.00 0.01 0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.04 0.03 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.02 0.36 0.23 0.00 -0.03 -0.02 -0.00 10 1 -0.00 0.00 -0.00 -0.41 0.24 0.00 0.04 -0.02 -0.00 11 6 -0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.46 -0.25 -0.00 0.04 0.02 0.00 18 1 -0.00 -0.00 -0.02 0.48 -0.26 -0.00 -0.04 0.02 0.00 19 6 0.08 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.03 20 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 21 6 -0.08 -0.00 -0.02 0.00 0.00 -0.00 0.05 0.00 -0.03 22 6 0.08 0.00 -0.03 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 23 1 0.43 0.00 0.17 -0.04 0.00 -0.02 -0.42 -0.00 -0.25 24 1 -0.47 -0.00 0.19 0.04 0.00 -0.02 0.43 0.00 -0.25 25 6 0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.12 -0.02 0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 27 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.12 0.02 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.01 29 1 0.47 0.00 0.20 0.04 0.00 0.02 0.43 0.00 0.25 30 1 -0.43 -0.00 0.17 -0.04 0.00 0.02 -0.42 -0.00 0.25 49 50 51 A A A Frequencies -- 1228.0180 1274.4800 1300.9808 Red. masses -- 3.3896 3.7430 7.2375 Frc consts -- 3.0117 3.5821 7.2174 IR Inten -- 7.0628 218.0276 0.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.08 -0.01 -0.00 0.01 0.18 0.00 -0.17 2 6 -0.01 -0.00 0.00 -0.03 0.00 -0.00 -0.02 -0.00 0.45 3 6 0.05 0.00 -0.00 0.01 -0.03 -0.00 0.02 0.01 -0.05 4 6 0.01 0.00 0.00 0.07 0.07 0.00 0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.28 -0.07 -0.00 0.00 0.00 -0.00 7 6 -0.01 -0.01 0.00 -0.08 0.04 0.00 -0.00 -0.01 0.00 8 6 0.01 -0.00 0.00 0.08 -0.03 -0.00 0.00 -0.00 0.01 9 1 -0.03 -0.03 -0.00 0.35 0.11 0.00 -0.03 -0.02 -0.05 10 1 -0.05 0.01 -0.00 -0.02 0.01 0.00 -0.03 0.01 -0.01 11 6 0.01 -0.00 -0.00 0.31 -0.14 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.01 0.06 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.11 -0.01 -0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.09 0.15 0.15 -0.00 0.00 -0.00 15 1 -0.01 0.02 0.00 -0.22 0.50 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.09 0.15 -0.15 -0.00 0.00 0.00 17 1 -0.04 -0.00 -0.00 0.27 0.19 0.00 -0.01 0.00 -0.01 18 1 -0.03 0.03 -0.00 0.31 -0.05 -0.00 -0.02 0.01 -0.06 19 6 0.07 -0.00 -0.01 0.01 -0.00 -0.01 -0.19 -0.00 -0.16 20 6 0.38 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.32 21 6 0.07 -0.00 0.00 0.01 -0.00 0.01 0.20 0.00 -0.15 22 6 -0.11 -0.00 0.08 -0.01 -0.00 -0.01 -0.19 -0.00 -0.18 23 1 -0.35 -0.00 -0.05 0.03 0.00 0.01 -0.12 -0.01 -0.15 24 1 -0.32 0.01 0.24 0.05 0.00 -0.02 -0.23 0.00 0.08 25 6 -0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 26 1 -0.27 -0.01 -0.04 0.01 -0.00 0.00 0.22 -0.07 0.08 27 1 -0.21 0.02 -0.00 0.01 -0.00 0.00 0.01 0.01 0.24 28 1 -0.28 -0.01 0.05 0.01 -0.00 -0.00 -0.22 0.06 0.07 29 1 -0.31 0.01 -0.24 0.05 0.00 0.02 0.28 -0.00 0.10 30 1 -0.36 -0.00 0.05 0.03 0.00 -0.01 0.18 0.00 -0.18 52 53 54 A A A Frequencies -- 1303.1413 1311.1670 1337.3618 Red. masses -- 3.4682 5.9879 1.3943 Frc consts -- 3.4701 6.0651 1.4693 IR Inten -- 0.3827 8.3427 6.6448 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.03 0.04 0.01 -0.01 -0.00 -0.00 0.00 2 6 0.26 0.02 0.02 0.15 -0.04 0.00 -0.01 0.01 -0.00 3 6 -0.25 -0.14 -0.00 -0.17 0.38 -0.00 0.01 -0.05 -0.00 4 6 -0.11 0.07 0.00 0.11 -0.14 -0.00 0.05 -0.03 -0.00 5 6 0.12 -0.01 0.00 -0.12 -0.17 -0.00 0.01 -0.01 -0.00 6 6 0.00 -0.07 -0.00 -0.03 0.25 0.00 -0.01 0.15 0.00 7 6 -0.01 0.10 0.00 0.20 -0.08 -0.00 -0.02 -0.01 -0.00 8 6 -0.01 0.03 0.00 -0.18 -0.17 -0.00 -0.04 -0.03 -0.00 9 1 0.38 0.27 -0.00 0.02 -0.05 -0.00 0.45 0.26 0.00 10 1 0.34 -0.09 -0.00 -0.03 0.05 -0.00 0.38 -0.23 -0.00 11 6 -0.02 0.01 0.00 0.07 -0.03 -0.00 0.03 -0.02 -0.00 12 8 0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 13 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.00 14 1 0.01 -0.01 -0.00 -0.02 0.06 0.03 -0.06 0.06 0.03 15 1 0.01 -0.04 -0.00 -0.03 0.08 -0.00 -0.02 0.11 0.00 16 1 0.01 -0.01 0.00 -0.02 0.06 -0.03 -0.06 0.06 -0.03 17 1 0.12 -0.02 -0.00 0.41 0.13 0.00 -0.43 -0.26 -0.00 18 1 0.18 -0.10 -0.00 0.35 -0.28 -0.00 -0.41 0.23 0.00 19 6 -0.07 -0.00 0.05 -0.03 0.00 0.03 0.00 -0.00 -0.00 20 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.05 -0.00 -0.07 -0.03 0.00 -0.04 0.00 -0.00 0.00 22 6 0.05 -0.00 0.02 0.04 0.01 0.01 -0.00 -0.00 -0.00 23 1 -0.29 0.01 -0.19 -0.17 -0.05 -0.11 0.01 0.00 0.01 24 1 -0.28 0.00 0.06 -0.16 -0.01 0.03 0.01 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 27 1 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.03 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 29 1 -0.26 0.00 -0.05 -0.15 -0.01 -0.03 0.01 0.00 0.00 30 1 -0.28 0.01 0.17 -0.17 -0.05 0.11 0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 1343.0634 1386.6231 1416.3579 Red. masses -- 1.3442 1.3230 1.2423 Frc consts -- 1.4286 1.4987 1.4683 IR Inten -- 0.1861 43.4898 0.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.01 -0.11 -0.07 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.04 0.03 0.00 0.00 -0.00 0.00 12 8 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.08 -0.13 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.35 0.42 0.24 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 -0.07 0.48 -0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 -0.35 0.42 -0.24 0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.01 0.06 -0.05 -0.00 0.00 -0.00 -0.00 19 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.13 -0.00 -0.00 0.00 0.02 -0.00 -0.00 21 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.06 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.45 0.00 0.26 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 24 1 0.39 0.01 -0.22 -0.00 -0.00 0.00 -0.02 -0.00 0.01 25 6 -0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.14 -0.02 0.00 26 1 0.08 -0.05 0.03 0.00 0.00 0.00 0.48 0.23 0.14 27 1 0.00 0.00 0.12 0.00 -0.00 -0.00 0.57 -0.24 0.00 28 1 -0.08 0.04 0.03 0.00 0.00 -0.00 0.48 0.21 -0.15 29 1 -0.39 -0.01 -0.22 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 30 1 -0.44 -0.00 0.26 -0.00 -0.00 0.00 -0.02 -0.00 0.00 58 59 60 A A A Frequencies -- 1432.2179 1432.9786 1470.5746 Red. masses -- 2.7190 2.4130 1.0585 Frc consts -- 3.2861 2.9194 1.3487 IR Inten -- 26.1473 1.2986 13.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.15 0.00 0.03 0.00 0.00 -0.00 2 6 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 -0.00 -0.00 3 6 -0.01 -0.14 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.00 4 6 0.17 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.16 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.01 -0.13 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 7 6 0.18 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.16 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.28 0.31 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 -0.30 0.31 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 11 6 -0.05 0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 12 8 0.02 0.02 0.00 0.00 0.00 -0.00 0.01 0.03 0.00 13 6 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.05 0.01 0.00 14 1 -0.06 0.09 0.06 -0.00 0.00 0.00 -0.36 -0.37 -0.36 15 1 -0.01 0.06 -0.00 -0.00 0.00 0.00 -0.06 0.44 -0.00 16 1 -0.06 0.09 -0.06 -0.00 0.00 -0.00 -0.36 -0.37 0.36 17 1 0.32 0.32 0.00 0.00 0.00 0.00 0.03 0.02 0.00 18 1 -0.37 0.34 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 19 6 0.00 -0.00 0.00 -0.16 -0.00 0.02 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.12 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.16 0.00 0.02 -0.00 0.00 -0.00 22 6 0.01 -0.00 0.00 -0.15 -0.00 0.03 0.00 0.00 0.00 23 1 -0.01 0.01 -0.01 0.28 0.00 0.29 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.33 -0.01 0.31 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.06 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 0.16 -0.05 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.01 -0.01 -0.31 0.00 0.00 -0.00 28 1 -0.00 0.01 0.00 -0.01 -0.15 -0.03 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 0.33 0.01 0.31 -0.00 -0.00 -0.00 30 1 -0.01 0.01 0.00 -0.28 -0.00 0.29 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1479.9849 1490.0911 1492.5414 Red. masses -- 1.0471 1.0495 1.1073 Frc consts -- 1.3513 1.3729 1.4533 IR Inten -- 10.6845 6.6379 10.2073 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 0.03 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.48 -0.05 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.72 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.48 0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.02 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 23 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.03 24 1 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.10 0.00 0.06 25 6 -0.00 -0.00 -0.00 0.02 -0.05 -0.00 -0.00 0.01 -0.05 26 1 -0.00 -0.00 0.00 -0.30 0.39 -0.41 -0.26 -0.44 0.12 27 1 0.00 0.00 0.00 0.30 -0.12 0.10 -0.04 0.04 0.68 28 1 0.00 0.00 0.00 -0.22 0.52 0.39 0.34 0.32 -0.02 29 1 0.00 -0.00 -0.00 0.03 -0.00 0.02 0.09 -0.00 0.06 30 1 0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.03 64 65 66 A A A Frequencies -- 1533.3644 1554.6167 1591.1650 Red. masses -- 2.2507 2.7386 6.1244 Frc consts -- 3.1179 3.8997 9.1358 IR Inten -- 5.5367 26.5094 10.9338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.06 -0.08 -0.00 0.09 0.00 -0.00 -0.00 2 6 0.05 -0.00 -0.00 0.17 0.00 -0.00 -0.02 0.03 0.00 3 6 0.11 0.02 0.00 -0.12 -0.02 0.00 0.04 -0.31 -0.00 4 6 -0.07 0.07 0.00 0.02 -0.04 -0.00 -0.12 0.23 0.00 5 6 -0.07 -0.07 -0.00 0.07 0.04 0.00 -0.12 -0.24 -0.00 6 6 0.12 -0.02 -0.00 -0.09 0.02 0.00 0.02 0.36 0.00 7 6 -0.08 0.09 0.00 0.08 -0.07 -0.00 0.10 -0.20 -0.00 8 6 -0.09 -0.10 -0.00 0.03 0.06 0.00 0.06 0.18 0.00 9 1 0.38 0.17 0.00 -0.22 -0.08 0.00 -0.26 0.00 -0.00 10 1 0.36 -0.14 -0.00 -0.24 0.11 0.00 -0.26 -0.01 -0.00 11 6 -0.04 -0.00 -0.00 0.03 0.01 0.00 0.05 0.04 0.00 12 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.04 -0.05 -0.00 13 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 14 1 -0.03 0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.05 -0.05 15 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 16 1 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.05 17 1 0.36 0.17 0.00 -0.22 -0.12 -0.00 0.44 0.07 0.00 18 1 0.34 -0.15 -0.00 -0.18 0.07 0.00 0.43 -0.07 -0.00 19 6 -0.04 -0.00 -0.05 -0.09 -0.00 -0.09 0.01 -0.00 0.01 20 6 0.08 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 -0.00 21 6 -0.04 -0.00 0.05 -0.09 -0.00 0.09 0.01 -0.00 -0.00 22 6 -0.06 -0.00 -0.06 -0.08 -0.00 -0.09 -0.00 -0.00 0.00 23 1 0.25 0.00 0.11 0.35 0.00 0.15 -0.01 0.02 -0.00 24 1 0.23 0.00 -0.09 0.36 0.01 -0.16 -0.02 -0.00 0.01 25 6 -0.02 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 26 1 -0.02 -0.01 0.00 -0.03 -0.01 0.01 0.00 -0.00 0.00 27 1 -0.02 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.00 0.00 28 1 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 29 1 0.23 0.00 0.09 0.37 0.01 0.16 -0.02 -0.00 -0.01 30 1 0.25 0.00 -0.11 0.36 0.01 -0.15 -0.02 0.02 0.00 67 68 69 A A A Frequencies -- 1599.5756 1641.8281 1652.5670 Red. masses -- 5.3732 5.5640 5.6986 Frc consts -- 8.1001 8.8367 9.1693 IR Inten -- 0.5623 77.8005 8.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.19 0.07 0.00 -0.01 -0.27 -0.00 0.07 2 6 -0.00 0.00 -0.29 0.00 0.00 0.00 0.22 0.00 0.00 3 6 0.00 -0.00 0.02 -0.20 -0.01 -0.00 -0.10 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.26 -0.06 -0.00 0.07 -0.02 -0.00 5 6 -0.00 -0.00 -0.00 -0.26 -0.08 -0.00 -0.06 -0.02 -0.00 6 6 0.00 0.00 0.00 0.17 0.03 0.00 0.04 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.27 0.05 0.00 -0.06 0.01 0.00 8 6 0.00 0.00 -0.00 0.28 0.08 0.00 0.07 0.02 0.00 9 1 -0.00 -0.00 0.02 -0.30 -0.27 -0.00 -0.08 -0.07 -0.00 10 1 0.00 -0.00 0.00 0.24 -0.25 -0.00 0.05 -0.06 -0.00 11 6 -0.00 -0.00 0.00 -0.04 -0.05 -0.00 -0.01 -0.01 -0.00 12 8 -0.00 -0.00 -0.00 0.02 0.03 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 16 1 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.28 0.23 0.00 0.06 0.05 0.00 18 1 0.00 0.00 0.02 -0.27 0.24 0.00 -0.08 0.06 0.00 19 6 -0.09 -0.00 -0.20 -0.08 -0.00 -0.02 0.27 0.00 0.08 20 6 -0.00 -0.00 0.35 0.07 0.00 -0.00 -0.20 -0.00 0.00 21 6 0.09 0.00 -0.20 -0.08 -0.00 0.02 0.27 0.00 -0.08 22 6 0.10 0.00 0.19 0.07 0.00 0.01 -0.27 -0.00 -0.07 23 1 -0.33 -0.00 -0.04 -0.05 0.00 -0.06 0.27 0.00 0.24 24 1 -0.30 -0.00 -0.00 0.09 0.00 -0.07 -0.28 -0.01 0.24 25 6 0.00 0.00 -0.03 -0.01 0.00 0.00 0.03 -0.00 0.00 26 1 0.25 0.15 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.02 27 1 0.01 -0.01 -0.21 -0.02 0.01 0.00 0.05 -0.01 -0.00 28 1 -0.26 -0.14 0.02 -0.01 -0.01 -0.00 0.01 0.03 0.02 29 1 0.29 0.00 -0.00 0.09 0.00 0.07 -0.28 -0.01 -0.24 30 1 0.32 0.00 -0.04 -0.05 0.00 0.06 0.27 0.00 -0.24 70 71 72 A A A Frequencies -- 1737.3314 3021.1412 3032.8470 Red. masses -- 10.5562 1.0409 1.0374 Frc consts -- 18.7725 5.5974 5.6223 IR Inten -- 228.9272 33.3377 2.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.06 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.03 -0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.06 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.13 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.32 0.66 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -0.22 -0.42 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.00 14 1 -0.01 -0.18 -0.11 0.00 0.00 -0.00 -0.14 -0.35 0.53 15 1 -0.07 0.29 0.00 -0.00 -0.00 0.00 0.37 0.10 -0.00 16 1 -0.01 -0.18 0.11 0.00 0.00 0.00 -0.14 -0.35 -0.53 17 1 0.05 0.08 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 18 1 -0.06 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.00 26 1 0.00 0.00 0.00 0.15 -0.21 -0.34 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.25 0.75 -0.02 0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.15 -0.19 0.35 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3072.9886 3087.8055 3098.8925 Red. masses -- 1.0941 1.0991 1.1023 Frc consts -- 6.0871 6.1743 6.2368 IR Inten -- 17.2744 6.8911 14.5469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 8 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 -0.09 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.16 -0.40 0.56 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.16 0.40 0.56 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 25 6 0.02 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 26 1 -0.22 0.27 0.48 0.00 -0.00 -0.00 -0.25 0.33 0.53 27 1 0.20 0.55 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 28 1 -0.20 0.21 -0.45 -0.00 0.00 -0.00 0.27 -0.32 0.60 29 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.02 30 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3139.6360 3153.2909 3153.6465 Red. masses -- 1.1011 1.0875 1.0875 Frc consts -- 6.3952 6.3711 6.3726 IR Inten -- 13.9305 11.9589 13.5652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.00 0.03 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.08 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.14 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.90 0.21 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.05 0.14 0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.04 0.00 -0.07 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.07 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.04 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.23 0.01 -0.41 24 1 0.00 -0.00 0.00 0.03 0.00 0.06 0.43 -0.00 0.76 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 27 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 29 1 0.00 0.00 -0.00 -0.43 -0.00 0.77 0.02 -0.00 -0.03 30 1 0.00 0.00 0.00 -0.22 -0.00 -0.40 0.03 0.00 0.05 79 80 81 A A A Frequencies -- 3170.3242 3171.3316 3172.2672 Red. masses -- 1.0882 1.0891 1.0930 Frc consts -- 6.4441 6.4539 6.4804 IR Inten -- 5.3346 5.1125 21.5542 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 -0.03 -0.00 -0.05 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.04 -0.07 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.04 -0.07 -0.00 0.00 -0.00 0.00 9 1 0.03 -0.05 -0.00 -0.48 0.82 0.00 -0.00 0.00 -0.00 10 1 0.02 0.04 0.00 -0.14 -0.25 -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 8 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 -0.00 -0.00 -0.00 14 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.22 -0.38 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.43 0.78 0.00 0.04 0.07 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.02 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.05 23 1 0.01 0.00 -0.02 -0.02 -0.00 0.03 -0.31 -0.01 0.54 24 1 -0.01 0.00 -0.02 0.01 -0.00 0.02 0.15 -0.00 0.27 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 29 1 -0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.16 -0.00 0.27 30 1 0.01 0.00 0.02 -0.02 -0.00 -0.04 0.32 0.01 0.56 82 83 84 A A A Frequencies -- 3174.6313 3190.1341 3196.2467 Red. masses -- 1.0941 1.0925 1.0926 Frc consts -- 6.4966 6.5508 6.5762 IR Inten -- 0.1332 8.2093 2.3672 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.04 -0.07 -0.00 -0.00 0.01 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.07 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 9 1 0.03 -0.05 -0.00 0.01 -0.01 -0.00 -0.15 0.25 0.00 10 1 0.01 0.02 0.00 0.05 0.08 0.00 0.47 0.82 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -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 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 17 1 0.02 -0.03 -0.00 -0.45 0.77 0.00 0.03 -0.06 -0.00 18 1 0.01 0.03 0.00 0.21 0.38 0.00 -0.03 -0.05 -0.00 19 6 -0.02 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 22 6 0.03 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.31 -0.01 0.54 -0.00 -0.00 0.01 0.00 -0.00 -0.00 24 1 0.18 -0.00 0.31 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.17 0.00 -0.29 0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 -0.30 -0.01 -0.52 -0.00 -0.00 -0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 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: 210.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 808.255437 9158.565403 9321.708794 X 0.999961 -0.008869 -0.000012 Y 0.008869 0.999961 -0.000069 Z 0.000012 0.000069 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10716 0.00946 0.00929 Rotational constants (GHZ): 2.23288 0.19706 0.19361 1 imaginary frequencies ignored. Zero-point vibrational energy 642059.0 (Joules/Mol) 153.45577 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.08 65.45 75.82 77.85 214.66 (Kelvin) 218.10 230.87 322.32 338.64 442.36 536.05 543.45 588.44 592.85 594.54 686.34 768.24 794.64 835.89 875.78 922.35 936.06 946.30 1070.83 1102.46 1105.78 1182.25 1204.70 1221.41 1225.32 1251.80 1378.02 1390.06 1405.06 1406.00 1441.87 1451.34 1478.10 1496.20 1508.52 1514.09 1532.82 1572.42 1631.52 1637.29 1734.14 1741.43 1766.84 1833.69 1871.82 1874.93 1886.48 1924.17 1932.37 1995.04 2037.82 2060.64 2061.74 2115.83 2129.37 2143.91 2147.43 2206.17 2236.75 2289.33 2301.43 2362.22 2377.68 2499.63 4346.75 4363.59 4421.35 4442.66 4458.62 4517.24 4536.88 4537.39 4561.39 4562.84 4564.18 4567.59 4589.89 4598.69 Zero-point correction= 0.244547 (Hartree/Particle) Thermal correction to Energy= 0.258303 Thermal correction to Enthalpy= 0.259247 Thermal correction to Gibbs Free Energy= 0.201994 Sum of electronic and zero-point Energies= -655.210997 Sum of electronic and thermal Energies= -655.197242 Sum of electronic and thermal Enthalpies= -655.196298 Sum of electronic and thermal Free Energies= -655.253551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.087 53.082 120.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.601 Vibrational 160.310 47.120 45.968 Vibration 1 0.593 1.986 6.613 Vibration 2 0.595 1.979 5.004 Vibration 3 0.596 1.977 4.713 Vibration 4 0.596 1.976 4.661 Vibration 5 0.618 1.904 2.682 Vibration 6 0.619 1.901 2.652 Vibration 7 0.622 1.891 2.544 Vibration 8 0.649 1.804 1.926 Vibration 9 0.655 1.787 1.838 Vibration 10 0.697 1.660 1.376 Vibration 11 0.744 1.528 1.069 Vibration 12 0.748 1.518 1.048 Vibration 13 0.773 1.451 0.930 Vibration 14 0.776 1.444 0.919 Vibration 15 0.777 1.442 0.915 Vibration 16 0.834 1.301 0.718 Vibration 17 0.889 1.175 0.578 Vibration 18 0.908 1.135 0.539 Vibration 19 0.938 1.072 0.484 Vibration 20 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.122885D-92 -92.910500 -213.934333 Total V=0 0.374428D+20 19.573368 45.069346 Vib (Bot) 0.345232-107 -107.461888 -247.440142 Vib (Bot) 1 0.102476D+02 1.010622 2.327044 Vib (Bot) 2 0.454627D+01 0.657655 1.514307 Vib (Bot) 3 0.392173D+01 0.593477 1.366532 Vib (Bot) 4 0.381902D+01 0.581952 1.339994 Vib (Bot) 5 0.135941D+01 0.133349 0.307048 Vib (Bot) 6 0.133705D+01 0.126149 0.290468 Vib (Bot) 7 0.125968D+01 0.100262 0.230861 Vib (Bot) 8 0.881448D+00 -0.054803 -0.126189 Vib (Bot) 9 0.834830D+00 -0.078402 -0.180527 Vib (Bot) 10 0.615931D+00 -0.210468 -0.484620 Vib (Bot) 11 0.487787D+00 -0.311770 -0.717877 Vib (Bot) 12 0.479448D+00 -0.319259 -0.735121 Vib (Bot) 13 0.432910D+00 -0.363602 -0.837224 Vib (Bot) 14 0.428705D+00 -0.367841 -0.846986 Vib (Bot) 15 0.427114D+00 -0.369456 -0.850704 Vib (Bot) 16 0.351487D+00 -0.454090 -1.045581 Vib (Bot) 17 0.298415D+00 -0.525180 -1.209271 Vib (Bot) 18 0.283514D+00 -0.547426 -1.260494 Vib (Bot) 19 0.262034D+00 -0.581642 -1.339281 Vib (Bot) 20 0.243111D+00 -0.614195 -1.414237 Vib (V=0) 0.105191D+06 5.021980 11.563537 Vib (V=0) 1 0.107598D+02 1.031804 2.375817 Vib (V=0) 2 0.507368D+01 0.705323 1.624067 Vib (V=0) 3 0.445347D+01 0.648699 1.493684 Vib (V=0) 4 0.435161D+01 0.638650 1.470546 Vib (V=0) 5 0.194844D+01 0.289688 0.667030 Vib (V=0) 6 0.192748D+01 0.284991 0.656216 Vib (V=0) 7 0.185529D+01 0.268411 0.618040 Vib (V=0) 8 0.151339D+01 0.179950 0.414349 Vib (V=0) 9 0.147311D+01 0.168235 0.387375 Vib (V=0) 10 0.129333D+01 0.111709 0.257220 Vib (V=0) 11 0.119852D+01 0.078647 0.181091 Vib (V=0) 12 0.119273D+01 0.076541 0.176242 Vib (V=0) 13 0.116137D+01 0.064971 0.149601 Vib (V=0) 14 0.115863D+01 0.063943 0.147235 Vib (V=0) 15 0.115759D+01 0.063555 0.146341 Vib (V=0) 16 0.111118D+01 0.045785 0.105424 Vib (V=0) 17 0.108228D+01 0.034340 0.079071 Vib (V=0) 18 0.107479D+01 0.031322 0.072123 Vib (V=0) 19 0.106450D+01 0.027146 0.062507 Vib (V=0) 20 0.105597D+01 0.023652 0.054460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119703D+09 8.078107 18.600528 Rotational 0.297359D+07 6.473281 14.905281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000540 -0.000002979 0.000001843 2 6 0.000007671 -0.000001044 -0.000000619 3 6 -0.000007421 -0.000001036 -0.000001187 4 6 0.000002977 0.000000721 -0.000002697 5 6 0.000001076 0.000003433 -0.000000521 6 6 0.000001516 -0.000001942 0.000004028 7 6 -0.000001901 0.000002266 -0.000002095 8 6 0.000004243 0.000001122 0.000002867 9 1 -0.000000824 -0.000000147 0.000000713 10 1 0.000000224 -0.000000145 -0.000000226 11 6 -0.000005146 -0.000002018 -0.000004062 12 8 0.000002052 0.000002312 0.000002838 13 6 -0.000000336 -0.000002251 -0.000008912 14 1 -0.000000538 -0.000000492 0.000003355 15 1 0.000000523 0.000001876 0.000000740 16 1 -0.000000995 0.000000929 0.000002916 17 1 0.000001634 -0.000001511 0.000001365 18 1 -0.000000060 -0.000000144 0.000000456 19 6 -0.000002164 0.000001301 0.000000784 20 6 0.000001176 0.000001489 -0.000003920 21 6 0.000002383 -0.000001153 0.000003363 22 6 -0.000005833 -0.000000272 -0.000001121 23 1 0.000000649 0.000000730 0.000000162 24 1 -0.000000131 -0.000000419 -0.000000236 25 6 0.000000279 -0.000000785 -0.000000388 26 1 0.000000346 -0.000001228 0.000000115 27 1 -0.000001057 -0.000000513 0.000000735 28 1 0.000000076 0.000000525 -0.000000245 29 1 0.000000091 0.000000159 -0.000000021 30 1 0.000000030 0.000001217 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008912 RMS 0.000002344 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005598 RMS 0.000001353 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00504 0.00003 0.00129 0.00394 0.01490 Eigenvalues --- 0.01560 0.01672 0.01684 0.01699 0.01753 Eigenvalues --- 0.02029 0.02119 0.02148 0.02217 0.02312 Eigenvalues --- 0.02364 0.02588 0.02590 0.02703 0.02721 Eigenvalues --- 0.02764 0.02800 0.03509 0.05500 0.05543 Eigenvalues --- 0.05675 0.05862 0.11142 0.11382 0.11513 Eigenvalues --- 0.11587 0.11877 0.12008 0.12016 0.12094 Eigenvalues --- 0.12682 0.12837 0.13048 0.13056 0.14011 Eigenvalues --- 0.14542 0.16082 0.16466 0.18280 0.18646 Eigenvalues --- 0.19180 0.19212 0.19459 0.19606 0.19912 Eigenvalues --- 0.20187 0.21428 0.25073 0.27986 0.28004 Eigenvalues --- 0.30165 0.31177 0.32021 0.32769 0.33076 Eigenvalues --- 0.33234 0.33453 0.34241 0.34295 0.34874 Eigenvalues --- 0.35026 0.35399 0.35457 0.35457 0.35611 Eigenvalues --- 0.35709 0.36334 0.36607 0.40680 0.41022 Eigenvalues --- 0.41045 0.41646 0.44959 0.45375 0.45650 Eigenvalues --- 0.45841 0.50024 0.50169 0.80753 Eigenvectors required to have negative eigenvalues: D10 D12 D9 D11 D67 1 0.50032 0.50022 0.49918 0.49908 -0.00862 D6 D22 D20 D27 D24 1 -0.00857 -0.00853 -0.00772 0.00753 -0.00741 Angle between quadratic step and forces= 81.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857683 RMS(Int)= 0.00012371 Iteration 2 RMS(Cart)= 0.00012800 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63831 -0.00000 0.00000 -0.00028 -0.00028 2.63803 R2 2.62723 0.00000 0.00000 0.00029 0.00029 2.62752 R3 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R4 2.81918 -0.00000 0.00000 -0.00001 -0.00001 2.81917 R5 2.63775 0.00000 0.00000 0.00029 0.00029 2.63804 R6 2.63886 0.00000 0.00000 0.00000 0.00000 2.63886 R7 2.64518 0.00000 0.00000 0.00001 0.00001 2.64519 R8 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R9 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R10 2.64066 -0.00000 0.00000 -0.00001 -0.00001 2.64065 R11 2.04565 0.00000 0.00000 0.00001 0.00001 2.04565 R12 2.64317 0.00000 0.00000 0.00001 0.00001 2.64318 R13 2.83014 -0.00001 0.00000 -0.00002 -0.00002 2.83012 R14 2.61840 -0.00000 0.00000 -0.00001 -0.00001 2.61839 R15 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04560 R16 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R17 2.29812 0.00000 0.00000 0.00001 0.00001 2.29812 R18 2.86519 -0.00000 0.00000 0.00000 0.00000 2.86519 R19 2.06567 -0.00000 0.00000 -0.00002 -0.00002 2.06565 R20 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R21 2.06563 0.00000 0.00000 0.00002 0.00002 2.06565 R22 2.63756 -0.00000 0.00000 -0.00030 -0.00030 2.63726 R23 2.05014 0.00000 0.00000 -0.00004 -0.00004 2.05010 R24 2.63696 0.00000 0.00000 0.00030 0.00030 2.63726 R25 2.84962 0.00000 0.00000 -0.00000 -0.00000 2.84961 R26 2.62782 -0.00000 0.00000 -0.00030 -0.00030 2.62752 R27 2.05006 -0.00000 0.00000 0.00004 0.00004 2.05010 R28 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R29 2.06293 -0.00000 0.00000 -0.00018 -0.00018 2.06275 R30 2.06854 0.00000 0.00000 0.00002 0.00002 2.06856 R31 2.06259 0.00000 0.00000 0.00016 0.00016 2.06275 A1 2.10760 0.00000 0.00000 -0.00001 -0.00001 2.10759 A2 2.08586 -0.00000 0.00000 0.00006 0.00006 2.08592 A3 2.08971 -0.00000 0.00000 -0.00005 -0.00005 2.08966 A4 2.10972 0.00000 0.00000 0.00009 0.00009 2.10980 A5 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06356 A6 2.10988 0.00000 0.00000 -0.00008 -0.00008 2.10981 A7 2.10726 -0.00000 0.00000 -0.00001 -0.00001 2.10725 A8 2.10783 0.00000 0.00000 0.00002 0.00002 2.10785 A9 2.06810 -0.00000 0.00000 -0.00001 -0.00001 2.06809 A10 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A11 2.08378 -0.00000 0.00000 -0.00000 -0.00000 2.08378 A12 2.09178 -0.00000 0.00000 -0.00000 -0.00000 2.09178 A13 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A14 2.07573 0.00000 0.00000 0.00001 0.00001 2.07573 A15 2.10180 -0.00000 0.00000 -0.00001 -0.00001 2.10179 A16 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A17 2.14170 -0.00000 0.00000 -0.00002 -0.00002 2.14168 A18 2.07122 0.00000 0.00000 0.00002 0.00002 2.07124 A19 2.10621 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A20 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A21 2.11079 0.00000 0.00000 0.00001 0.00001 2.11080 A22 2.10851 0.00000 0.00000 0.00001 0.00001 2.10851 A23 2.08181 -0.00000 0.00000 -0.00001 -0.00001 2.08180 A24 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A25 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A26 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A27 2.10083 -0.00000 0.00000 -0.00001 -0.00001 2.10082 A28 1.93623 0.00000 0.00000 0.00012 0.00012 1.93635 A29 1.89719 -0.00000 0.00000 -0.00003 -0.00003 1.89716 A30 1.93644 -0.00000 0.00000 -0.00010 -0.00010 1.93635 A31 1.90954 0.00000 0.00000 0.00003 0.00003 1.90958 A32 1.87460 -0.00000 0.00000 0.00001 0.00001 1.87461 A33 1.90962 0.00000 0.00000 -0.00004 -0.00004 1.90958 A34 2.11581 0.00000 0.00000 0.00002 0.00002 2.11583 A35 2.08167 -0.00000 0.00000 0.00000 0.00000 2.08168 A36 2.08570 -0.00000 0.00000 -0.00002 -0.00002 2.08567 A37 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 A38 2.11299 0.00000 0.00000 0.00056 0.00056 2.11354 A39 2.11410 -0.00000 0.00000 -0.00056 -0.00056 2.11354 A40 2.11585 0.00000 0.00000 -0.00002 -0.00002 2.11583 A41 2.08565 -0.00000 0.00000 0.00002 0.00002 2.08567 A42 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A43 2.10757 0.00000 0.00000 0.00002 0.00002 2.10759 A44 2.08599 -0.00000 0.00000 -0.00007 -0.00007 2.08592 A45 2.08962 0.00000 0.00000 0.00005 0.00005 2.08966 A46 1.94436 -0.00000 0.00000 0.00001 0.00001 1.94437 A47 1.93789 0.00000 0.00000 -0.00004 -0.00004 1.93785 A48 1.94434 -0.00000 0.00000 0.00003 0.00003 1.94437 A49 1.87337 -0.00000 0.00000 0.00039 0.00039 1.87376 A50 1.88648 0.00000 0.00000 0.00004 0.00004 1.88652 A51 1.87419 -0.00000 0.00000 -0.00043 -0.00043 1.87376 D1 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D2 -0.00231 0.00000 0.00000 -0.00004 -0.00004 -0.00234 D3 -0.00123 -0.00000 0.00000 -0.00005 -0.00005 -0.00128 D4 3.13467 -0.00000 0.00000 -0.00009 -0.00009 3.13458 D5 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00153 D6 3.13695 -0.00000 0.00000 -0.00002 -0.00002 3.13693 D7 -3.13850 0.00000 0.00000 0.00005 0.00005 -3.13845 D8 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D9 -1.57339 0.00000 0.00000 -0.00033 -0.00033 -1.57373 D10 1.56818 0.00000 0.00000 -0.00032 -0.00032 1.56786 D11 1.57405 0.00000 0.00000 -0.00030 -0.00030 1.57375 D12 -1.56756 0.00000 0.00000 -0.00028 -0.00028 -1.56784 D13 0.00233 0.00000 0.00000 0.00002 0.00002 0.00234 D14 -3.13466 0.00000 0.00000 0.00008 0.00008 -3.13458 D15 3.13822 -0.00000 0.00000 -0.00002 -0.00002 3.13820 D16 0.00123 0.00000 0.00000 0.00004 0.00004 0.00128 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 D19 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D21 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 D24 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D25 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D26 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14152 -0.00000 0.00000 -0.00009 -0.00009 3.14158 D38 0.00017 -0.00000 0.00000 -0.00018 -0.00018 -0.00001 D39 0.00006 -0.00000 0.00000 -0.00007 -0.00007 -0.00001 D40 -3.14144 -0.00000 0.00000 -0.00016 -0.00016 3.14158 D41 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D42 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D43 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D44 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D45 1.04179 -0.00000 0.00000 -0.00065 -0.00065 1.04114 D46 -3.14104 0.00000 0.00000 -0.00055 -0.00055 3.14159 D47 -1.04047 -0.00000 0.00000 -0.00068 -0.00068 -1.04115 D48 -2.09971 -0.00000 0.00000 -0.00074 -0.00074 -2.10045 D49 0.00064 -0.00000 0.00000 -0.00065 -0.00065 -0.00001 D50 2.10121 -0.00000 0.00000 -0.00077 -0.00077 2.10044 D51 0.00524 0.00000 0.00000 0.00005 0.00005 0.00530 D52 -3.11808 0.00000 0.00000 0.00026 0.00026 -3.11782 D53 -3.13324 0.00000 0.00000 0.00007 0.00007 -3.13317 D54 0.02663 0.00000 0.00000 0.00028 0.00028 0.02690 D55 -0.00522 -0.00000 0.00000 -0.00007 -0.00007 -0.00530 D56 3.13326 -0.00000 0.00000 -0.00010 -0.00010 3.13317 D57 3.11809 -0.00000 0.00000 -0.00027 -0.00027 3.11782 D58 -0.02661 -0.00000 0.00000 -0.00029 -0.00029 -0.02690 D59 -0.55839 0.00000 0.00000 0.03232 0.03232 -0.52607 D60 1.52866 0.00000 0.00000 0.03279 0.03279 1.56145 D61 -2.66646 0.00000 0.00000 0.03224 0.03224 -2.63422 D62 2.60208 0.00000 0.00000 0.03253 0.03253 2.63461 D63 -1.59406 0.00000 0.00000 0.03300 0.03300 -1.56106 D64 0.49401 0.00000 0.00000 0.03245 0.03245 0.52646 D65 0.00149 -0.00000 0.00000 0.00004 0.00004 0.00153 D66 3.13847 -0.00000 0.00000 -0.00002 -0.00002 3.13845 D67 -3.13700 -0.00000 0.00000 0.00006 0.00006 -3.13694 D68 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.052138 0.001800 NO RMS Displacement 0.008577 0.001200 NO Predicted change in Energy=-9.822628D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3904 -DE/DX = 0.0 ! ! R3 R(1,30) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R5 R(2,22) 1.396 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3987 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4976 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3856 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2161 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0878 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R23 R(19,29) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R25 R(20,25) 1.508 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3904 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0849 -DE/DX = 0.0 ! ! R28 R(22,23) 1.084 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0916 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0946 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.756 -DE/DX = 0.0 ! ! A2 A(2,1,30) 119.5145 -DE/DX = 0.0 ! ! A3 A(19,1,30) 119.7289 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8828 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.2334 -DE/DX = 0.0 ! ! A6 A(3,2,22) 120.8829 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7364 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.7707 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4929 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7584 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3916 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.85 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6457 -DE/DX = 0.0 ! ! A14 A(4,5,17) 118.9306 -DE/DX = 0.0 ! ! A15 A(6,5,17) 120.4237 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6174 -DE/DX = 0.0 ! ! A17 A(5,6,11) 122.7092 -DE/DX = 0.0 ! ! A18 A(7,6,11) 118.6734 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.6768 -DE/DX = 0.0 ! ! A20 A(6,7,10) 118.3835 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.9397 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8088 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.2784 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.9128 -DE/DX = 0.0 ! ! A25 A(6,11,12) 120.6667 -DE/DX = 0.0 ! ! A26 A(6,11,13) 118.9653 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.368 -DE/DX = 0.0 ! ! A28 A(11,13,14) 110.9446 -DE/DX = 0.0 ! ! A29 A(11,13,15) 108.6995 -DE/DX = 0.0 ! ! A30 A(11,13,16) 110.9444 -DE/DX = 0.0 ! ! A31 A(14,13,15) 109.4106 -DE/DX = 0.0 ! ! A32 A(14,13,16) 107.4071 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.4106 -DE/DX = 0.0 ! ! A34 A(1,19,20) 121.2283 -DE/DX = 0.0 ! ! A35 A(1,19,29) 119.2713 -DE/DX = 0.0 ! ! A36 A(20,19,29) 119.5002 -DE/DX = 0.0 ! ! A37 A(19,20,21) 117.7972 -DE/DX = 0.0 ! ! A38 A(19,20,25) 121.0972 -DE/DX = 0.0 ! ! A39 A(21,20,25) 121.097 -DE/DX = 0.0 ! ! A40 A(20,21,22) 121.2283 -DE/DX = 0.0 ! ! A41 A(20,21,24) 119.5002 -DE/DX = 0.0 ! ! A42 A(22,21,24) 119.2713 -DE/DX = 0.0 ! ! A43 A(2,22,21) 120.756 -DE/DX = 0.0 ! ! A44 A(2,22,23) 119.5145 -DE/DX = 0.0 ! ! A45 A(21,22,23) 119.7289 -DE/DX = 0.0 ! ! A46 A(20,25,26) 111.4044 -DE/DX = 0.0 ! ! A47 A(20,25,27) 111.0309 -DE/DX = 0.0 ! ! A48 A(20,25,28) 111.4043 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.3587 -DE/DX = 0.0 ! ! A50 A(26,25,28) 108.0896 -DE/DX = 0.0 ! ! A51 A(27,25,28) 107.3585 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.8056 -DE/DX = 0.0 ! ! D2 D(19,1,2,22) -0.1342 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -0.0732 -DE/DX = 0.0 ! ! D4 D(30,1,2,22) 179.5982 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) -0.0879 -DE/DX = 0.0 ! ! D6 D(2,1,19,29) 179.7331 -DE/DX = 0.0 ! ! D7 D(30,1,19,20) -179.8198 -DE/DX = 0.0 ! ! D8 D(30,1,19,29) 0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -90.1679 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 89.832 -DE/DX = 0.0 ! ! D11 D(22,2,3,4) 90.1694 -DE/DX = 0.0 ! ! D12 D(22,2,3,8) -89.8307 -DE/DX = 0.0 ! ! D13 D(1,2,22,21) 0.1343 -DE/DX = 0.0 ! ! D14 D(1,2,22,23) -179.5983 -DE/DX = 0.0 ! ! D15 D(3,2,22,21) 179.8057 -DE/DX = 0.0 ! ! D16 D(3,2,22,23) 0.0732 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -0.0001 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -180.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9998 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0001 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D26 D(3,4,5,17) 179.9999 -DE/DX = 0.0 ! ! D27 D(18,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D28 D(18,4,5,17) -0.0001 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0001 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -179.9999 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -179.9999 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 0.0001 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -180.0 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -180.0 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) 179.9993 -DE/DX = 0.0 ! ! D38 D(5,6,11,13) -0.0008 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -0.0007 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 179.9992 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0001 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9999 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D45 D(6,11,13,14) 59.653 -DE/DX = 0.0 ! ! D46 D(6,11,13,15) 179.9997 -DE/DX = 0.0 ! ! D47 D(6,11,13,16) -59.6537 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -120.3471 -DE/DX = 0.0 ! ! D49 D(12,11,13,15) -0.0004 -DE/DX = 0.0 ! ! D50 D(12,11,13,16) 120.3462 -DE/DX = 0.0 ! ! D51 D(1,19,20,21) 0.3035 -DE/DX = 0.0 ! ! D52 D(1,19,20,25) -178.638 -DE/DX = 0.0 ! ! D53 D(29,19,20,21) -179.5172 -DE/DX = 0.0 ! ! D54 D(29,19,20,25) 1.5414 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.3034 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.5172 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 178.6381 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) -1.5413 -DE/DX = 0.0 ! ! D59 D(19,20,25,26) -30.1416 -DE/DX = 0.0 ! ! D60 D(19,20,25,27) 89.4646 -DE/DX = 0.0 ! ! D61 D(19,20,25,28) -150.9296 -DE/DX = 0.0 ! ! D62 D(21,20,25,26) 150.952 -DE/DX = 0.0 ! ! D63 D(21,20,25,27) -89.4419 -DE/DX = 0.0 ! ! D64 D(21,20,25,28) 30.164 -DE/DX = 0.0 ! ! D65 D(20,21,22,2) 0.0877 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8197 -DE/DX = 0.0 ! ! D67 D(24,21,22,2) -179.7333 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0013 -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 0.149099D+01 0.378972D+01 0.126411D+02 x -0.983399D+00 -0.249955D+01 -0.833760D+01 y -0.952679D+00 -0.242147D+01 -0.807715D+01 z -0.590235D+00 -0.150023D+01 -0.500422D+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 0.185551D+03 0.274958D+02 0.305932D+02 aniso 0.139212D+03 0.206291D+02 0.229529D+02 xx 0.240991D+03 0.357112D+02 0.397340D+02 yx 0.303242D+00 0.449358D-01 0.499979D-01 yy 0.143748D+03 0.213012D+02 0.237008D+02 zx 0.628991D+02 0.932068D+01 0.103707D+02 zy 0.262208D+00 0.388552D-01 0.432323D-01 zz 0.171914D+03 0.254750D+02 0.283448D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01683664 -0.00039895 0.02204671 6 -1.70937960 1.70028975 -1.02128239 6 -0.98801521 3.34284933 -3.19600213 6 0.05690736 5.73227561 -2.79306193 6 0.72920756 7.26304809 -4.81825351 6 0.37304546 6.44189945 -7.30259496 6 -0.67354844 4.04871308 -7.70715659 6 -1.34297349 2.52438106 -5.68619726 1 -2.15201788 0.67416520 -6.02660912 1 -0.94632445 3.41981586 -9.63447472 6 1.06561899 8.01844929 -9.54860029 8 0.72477377 7.23368385 -11.68151187 6 2.20136679 10.61451605 -9.12454460 1 3.96109136 10.48392669 -8.05062704 1 2.57903290 11.47531242 -10.95262677 1 0.91082121 11.81904807 -8.05196557 1 1.53477453 9.10528668 -4.44156520 1 0.34376720 6.39346485 -0.87644767 6 -0.66287129 -1.53428668 2.04381105 6 -3.08004993 -1.42197930 3.09326754 6 -4.80112410 0.27461410 2.03826030 6 -4.13197368 1.81348381 0.01599607 1 -5.50743841 3.11122037 -0.77150491 1 -6.69911245 0.39426971 2.80381378 6 -3.79230521 -3.04805226 5.32237074 1 -2.79227882 -4.85206599 5.28833118 1 -3.31678066 -2.11324555 7.10531386 1 -5.81730659 -3.43888518 5.35243607 1 0.71217752 -2.84551049 2.81388295 1 1.90531654 -0.12934936 -0.76103227 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.149099D+01 0.378972D+01 0.126411D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.149099D+01 0.378972D+01 0.126411D+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 0.185551D+03 0.274958D+02 0.305932D+02 aniso 0.139212D+03 0.206291D+02 0.229529D+02 xx 0.144942D+03 0.214782D+02 0.238977D+02 yx 0.233752D+02 0.346384D+01 0.385404D+01 yy 0.188012D+03 0.278605D+02 0.309990D+02 zx -0.265036D+02 -0.392742D+01 -0.436985D+01 zy -0.604644D+02 -0.895990D+01 -0.996924D+01 zz 0.223699D+03 0.331487D+02 0.368829D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\02-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoace tophenone 90 deg\\0,1\C,-0.0016256873,-0.0099950318,-0.0106297386\C,0. 0054439992,-0.0181731518,1.3854639901\C,1.2896644593,-0.0130798294,2.1 446447397\C,1.9114002841,-1.2108719402,2.5034485458\C,3.1076998078,-1. 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Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 4 hours 3 minutes 59.9 seconds. Elapsed time: 0 days 4 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 635 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 19:36:14 2025.