Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/73048/Gau-11396.inp" -scrdir="/scratch/webmo-13362/73048/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11397. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Feb-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C14H12O2 benzoin G ------------------ 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.55147 B2 1.50536 B3 1.40569 B4 1.39561 B5 1.39532 B6 1.39872 B7 1.4047 B8 1.08511 B9 1.08654 B10 1.08664 B11 1.08636 B12 1.08644 B13 1.21721 B14 1.50875 B15 1.39767 B16 1.39579 B17 1.39504 B18 1.3972 B19 1.39943 B20 1.08475 B21 1.08691 B22 1.0869 B23 1.08681 B24 1.08819 B25 1.43311 B26 0.97091 B27 1.10223 A1 117.39736 A2 123.33386 A3 120.41853 A4 120.044 A5 119.96054 A6 118.9414 A7 118.11735 A8 119.91584 A9 120.05426 A10 119.76528 A11 118.86902 A12 121.86236 A13 112.83625 A14 120.03865 A15 120.59975 A16 119.91496 A17 119.73165 A18 119.22871 A19 119.21 A20 119.71863 A21 120.13472 A22 120.23714 A23 119.66662 A24 108.23267 A25 108.37986 A26 108.133 D1 -12.74054 D2 -179.36265 D3 -0.013 D4 0.16528 D5 -0.25394 D6 -179.47314 D7 179.83473 D8 -179.9 D9 179.70405 D10 -179.24285 D11 177.18092 D12 -57.37522 D13 -100.16826 D14 178.7731 D15 0.39871 D16 -0.15141 D17 -0.2419 D18 -179.38912 D19 -179.72555 D20 179.96932 D21 -179.63679 D22 179.60826 D23 63.21387 D24 44.92569 D25 -177.18092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5515 estimate D2E/DX2 ! ! R2 R(1,15) 1.5088 estimate D2E/DX2 ! ! R3 R(1,26) 1.4331 estimate D2E/DX2 ! ! R4 R(1,28) 1.1022 estimate D2E/DX2 ! ! R5 R(2,3) 1.5054 estimate D2E/DX2 ! ! R6 R(2,14) 1.2172 estimate D2E/DX2 ! ! R7 R(3,4) 1.4057 estimate D2E/DX2 ! ! R8 R(3,8) 1.4047 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,13) 1.0864 estimate D2E/DX2 ! ! R11 R(5,6) 1.3953 estimate D2E/DX2 ! ! R12 R(5,12) 1.0864 estimate D2E/DX2 ! ! R13 R(6,7) 1.3987 estimate D2E/DX2 ! ! R14 R(6,11) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.3908 estimate D2E/DX2 ! ! R16 R(7,10) 1.0865 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! R18 R(15,16) 1.3977 estimate D2E/DX2 ! ! R19 R(15,20) 1.3994 estimate D2E/DX2 ! ! R20 R(16,17) 1.3958 estimate D2E/DX2 ! ! R21 R(16,25) 1.0882 estimate D2E/DX2 ! ! R22 R(17,18) 1.395 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3972 estimate D2E/DX2 ! ! R25 R(18,23) 1.0869 estimate D2E/DX2 ! ! R26 R(19,20) 1.3936 estimate D2E/DX2 ! ! R27 R(19,22) 1.0869 estimate D2E/DX2 ! ! R28 R(20,21) 1.0847 estimate D2E/DX2 ! ! R29 R(26,27) 0.9709 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.8363 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.2327 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.133 estimate D2E/DX2 ! ! A4 A(15,1,26) 108.9061 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.3345 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.3981 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3974 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.8624 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.6795 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.3339 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.719 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.9414 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4185 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.7079 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.869 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.044 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7653 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1901 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9605 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.985 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0543 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0596 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0245 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9158 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5749 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.1174 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.3076 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.0387 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.7252 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.2287 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5997 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.6666 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7335 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.915 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8459 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.2371 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7316 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1333 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1347 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2716 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0097 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7186 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.2515 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.21 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.5339 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.3799 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -57.3752 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 119.8057 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 63.2139 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -119.6052 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -177.1809 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 0.0 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -100.1683 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 78.8318 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 139.6283 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -41.3717 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 19.5213 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -161.4786 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 44.9257 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 167.9324 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -73.2445 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -12.7405 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 168.1406 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 170.0434 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -9.0755 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.3626 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1471 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.2539 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.9616 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.5327 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.3143 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.3739 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.4731 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.013 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.704 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.2428 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.4742 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.1653 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9809 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.5506 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.3032 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0463 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8927 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.9 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.039 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.2262 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.6159 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.8347 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.3232 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7731 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.3767 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.2419 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.6083 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1686 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.6028 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.1606 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3891 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3987 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8861 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4514 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.036 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1514 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6299 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6368 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1445 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2494 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8833 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9693 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.102 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.4068 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.625 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7255 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.551467 3 6 0 1.336510 0.000000 2.244170 4 6 0 2.549440 -0.259005 1.582589 5 6 0 3.753658 -0.256418 2.287986 6 6 0 3.759806 0.004534 3.658671 7 6 0 2.557688 0.260240 4.326459 8 6 0 1.356610 0.255553 3.625286 9 1 0 0.411779 0.445210 4.124066 10 1 0 2.561085 0.461848 5.394125 11 1 0 4.698009 0.006614 4.206901 12 1 0 4.684343 -0.462694 1.766964 13 1 0 2.565417 -0.476771 0.518316 14 8 0 -1.032552 0.050845 2.194011 15 6 0 0.749663 1.171099 -0.585545 16 6 0 0.049575 2.286431 -1.053939 17 6 0 0.732477 3.386867 -1.574436 18 6 0 2.126040 3.374717 -1.637436 19 6 0 2.830872 2.260336 -1.175349 20 6 0 2.147681 1.165954 -0.648291 21 1 0 2.690293 0.296091 -0.293902 22 1 0 3.916586 2.245271 -1.224037 23 1 0 2.661147 4.227229 -2.047611 24 1 0 0.175710 4.246948 -1.936970 25 1 0 -1.037861 2.295382 -1.014449 26 8 0 0.613422 -1.215101 -0.448387 27 1 0 0.255599 -1.950106 0.075432 28 1 0 -1.046224 0.051518 -0.343041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551467 0.000000 3 C 2.612002 1.505356 0.000000 4 C 3.011863 2.562752 1.405693 0.000000 5 C 4.403473 3.833818 2.431105 1.395611 0.000000 6 C 5.246145 4.310043 2.805922 2.417551 1.395318 7 C 5.032668 3.782866 2.427948 2.792581 2.419225 8 C 3.879227 2.491269 1.404704 2.420791 2.792190 9 H 4.168416 2.643111 2.141810 3.394793 3.877064 10 H 5.989077 4.640957 3.411027 3.879120 3.403856 11 H 6.306294 5.396541 3.892561 3.402045 2.154813 12 H 5.027854 4.712069 3.413180 2.152508 1.086365 13 H 2.660325 2.806435 2.171657 1.086441 2.142942 14 O 2.425373 1.217214 2.370138 3.646987 4.796983 15 C 1.508751 2.549566 3.118196 3.159937 4.395335 16 C 2.518136 3.466751 4.214438 4.436197 5.599533 17 C 3.806079 4.666761 5.139793 5.153692 6.108957 18 C 4.311608 5.106649 5.203743 4.873578 5.589563 19 C 3.808464 4.534146 4.362952 3.745999 4.379529 20 C 2.528293 3.287996 3.222387 2.677451 3.636486 21 H 2.722448 3.275779 2.891748 1.961935 2.846429 22 H 4.677516 5.299463 4.870985 4.002204 4.315009 23 H 5.398507 6.156666 6.167942 5.772099 6.331987 24 H 4.671113 5.498785 6.071734 6.190760 7.136685 25 H 2.715703 3.595811 4.639506 5.112556 6.354244 26 O 1.433111 2.419127 3.041248 2.964312 4.274095 27 H 1.968231 2.459049 3.110419 3.223826 4.472180 28 H 1.102232 2.164809 3.517632 4.090633 5.482335 6 7 8 9 10 6 C 0.000000 7 C 1.398718 0.000000 8 C 2.416501 1.390775 0.000000 9 H 3.408823 2.163355 1.085107 0.000000 10 H 2.158209 1.086539 2.149909 2.496567 0.000000 11 H 1.086639 2.158609 3.400764 4.309408 2.486601 12 H 2.156763 3.405335 3.878537 4.963368 4.303405 13 H 3.394120 3.878814 3.413324 4.299958 4.965333 14 O 5.011393 4.181029 2.792588 2.442688 4.829480 15 C 5.332467 5.312852 4.351747 4.777186 6.288142 16 C 6.417286 6.272540 5.265733 5.507542 7.156417 17 C 6.927504 6.922987 6.101785 6.420990 7.775628 18 C 6.486607 6.741983 6.165829 6.686973 7.623445 19 C 5.414731 5.860453 5.407282 6.101679 6.816548 20 C 4.743181 5.073122 4.440505 5.129154 6.097332 21 H 4.105082 4.622403 4.140095 4.973158 5.691908 22 H 5.374600 6.049377 5.833386 6.642747 6.986991 23 H 7.183304 7.508427 7.046828 7.579770 8.340716 24 H 7.883846 7.797321 6.947262 7.158568 8.588478 25 H 7.078393 6.752413 5.605491 5.650568 7.575228 26 O 5.315559 5.362458 4.394310 4.868739 6.382828 27 H 5.379562 5.315682 4.321877 4.706736 6.278637 28 H 6.254105 5.902201 4.643583 4.715486 6.789412 11 12 13 14 15 11 H 0.000000 12 H 2.484699 0.000000 13 H 4.288037 2.459505 0.000000 14 O 6.073961 5.755777 4.003962 0.000000 15 C 6.317673 4.866752 2.689042 3.486716 0.000000 16 C 7.381188 6.082454 4.054223 4.088768 1.397670 17 C 7.783021 6.449908 4.760985 5.333438 2.426485 18 C 7.219101 5.732414 4.435570 5.975351 2.803003 19 C 6.126506 4.416724 3.229663 5.582157 2.421928 20 C 5.605456 3.862720 2.057674 4.408631 1.399435 21 H 4.936795 2.966338 1.128099 4.484354 2.148660 22 H 5.925985 4.107142 3.502994 6.402540 3.404544 23 H 7.815453 6.374925 5.359175 7.005494 3.889902 24 H 8.728045 7.498508 5.835465 6.011005 3.408316 25 H 8.087098 6.934469 4.797689 3.915634 2.154812 26 O 6.312538 4.695347 2.299985 3.360672 2.394018 27 H 6.374386 4.968647 2.775270 3.186144 3.228453 28 H 7.328042 6.128289 3.750330 2.537089 2.130136 16 17 18 19 20 16 C 0.000000 17 C 1.395791 0.000000 18 C 2.415894 1.395040 0.000000 19 C 2.784068 2.414872 1.397196 0.000000 20 C 2.412895 2.791595 2.420229 1.393633 0.000000 21 H 3.393007 3.876301 3.406083 2.157538 1.084749 22 H 3.870968 3.400672 2.156988 1.086909 2.150682 23 H 3.402116 2.156356 1.086903 2.158313 3.404871 24 H 2.153899 1.086812 2.157382 3.402437 3.878387 25 H 1.088190 2.153839 3.400493 3.872236 3.399611 26 O 3.597963 4.739227 4.976774 4.186194 2.839601 27 H 4.389324 5.606493 5.897984 5.091592 3.716663 28 H 2.588626 3.975508 4.773089 4.539106 3.396494 21 22 23 24 25 21 H 0.000000 22 H 2.483596 0.000000 23 H 4.304670 2.486474 0.000000 24 H 4.963070 4.302224 2.487977 0.000000 25 H 4.291327 4.959131 4.299084 2.476370 0.000000 26 O 2.573122 4.846308 6.030725 5.678155 3.920543 27 H 3.333098 5.717748 6.960851 6.516105 4.570017 28 H 3.744835 5.497107 5.838384 4.651383 2.342175 26 27 28 26 O 0.000000 27 H 0.970905 0.000000 28 H 2.090418 2.424121 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738575 1.595450 0.603666 2 6 0 0.596577 1.653865 -0.184375 3 6 0 1.489593 0.443462 -0.124859 4 6 0 1.308407 -0.605773 0.792883 5 6 0 2.181774 -1.694283 0.803151 6 6 0 3.243113 -1.746926 -0.101117 7 6 0 3.433555 -0.706215 -1.016029 8 6 0 2.565483 0.380344 -1.025788 9 1 0 2.697907 1.201608 -1.722527 10 1 0 4.260712 -0.745307 -1.719486 11 1 0 3.922366 -2.595057 -0.092486 12 1 0 2.034683 -2.497020 1.520204 13 1 0 0.495880 -0.578374 1.513579 14 8 0 0.896856 2.614128 -0.869457 15 6 0 -1.612697 0.437513 0.189635 16 6 0 -2.682493 0.646300 -0.685250 17 6 0 -3.483081 -0.420733 -1.096020 18 6 0 -3.222159 -1.707784 -0.625323 19 6 0 -2.157173 -1.921557 0.253462 20 6 0 -1.353779 -0.856295 0.655938 21 1 0 -0.529579 -1.016401 1.342774 22 1 0 -1.950985 -2.922158 0.624482 23 1 0 -3.847007 -2.540287 -0.938154 24 1 0 -4.312950 -0.244144 -1.775205 25 1 0 -2.894177 1.650458 -1.047211 26 8 0 -0.431261 1.470007 1.997807 27 1 0 0.276912 2.098390 2.212943 28 1 0 -1.289809 2.530999 0.414444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8272535 0.4168828 0.3432849 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1028.1677494010 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.24D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.100733303 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0091 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16400 -19.14606 -10.27919 -10.25160 -10.20256 Alpha occ. eigenvalues -- -10.20247 -10.20019 -10.19774 -10.19737 -10.19660 Alpha occ. eigenvalues -- -10.19610 -10.19390 -10.19239 -10.19182 -10.19111 Alpha occ. eigenvalues -- -10.18440 -1.05025 -1.03110 -0.86419 -0.85615 Alpha occ. eigenvalues -- -0.78205 -0.76017 -0.75742 -0.74370 -0.69936 Alpha occ. eigenvalues -- -0.63550 -0.62992 -0.60387 -0.59054 -0.56119 Alpha occ. eigenvalues -- -0.54606 -0.52096 -0.49728 -0.48197 -0.47266 Alpha occ. eigenvalues -- -0.45422 -0.44394 -0.43667 -0.43445 -0.42952 Alpha occ. eigenvalues -- -0.42238 -0.40985 -0.39408 -0.37369 -0.36715 Alpha occ. eigenvalues -- -0.36297 -0.35762 -0.35539 -0.34396 -0.32169 Alpha occ. eigenvalues -- -0.29514 -0.26774 -0.25936 -0.25743 -0.24449 Alpha occ. eigenvalues -- -0.23448 Alpha virt. eigenvalues -- -0.06342 -0.01406 -0.00448 0.00724 0.03246 Alpha virt. eigenvalues -- 0.07793 0.09091 0.10186 0.12015 0.13708 Alpha virt. eigenvalues -- 0.15000 0.15317 0.15588 0.16388 0.17478 Alpha virt. eigenvalues -- 0.17936 0.18202 0.19014 0.22108 0.23025 Alpha virt. eigenvalues -- 0.24487 0.25799 0.27708 0.29496 0.30580 Alpha virt. eigenvalues -- 0.30892 0.32180 0.33521 0.34470 0.37060 Alpha virt. eigenvalues -- 0.38426 0.39903 0.48047 0.48770 0.51578 Alpha virt. eigenvalues -- 0.52277 0.53006 0.53220 0.53397 0.54096 Alpha virt. eigenvalues -- 0.54749 0.55237 0.56016 0.56809 0.58051 Alpha virt. eigenvalues -- 0.58636 0.59007 0.59698 0.60307 0.60574 Alpha virt. eigenvalues -- 0.61068 0.61216 0.62170 0.62718 0.63424 Alpha virt. eigenvalues -- 0.65127 0.65919 0.66164 0.67287 0.68947 Alpha virt. eigenvalues -- 0.70815 0.73029 0.74821 0.76123 0.79647 Alpha virt. eigenvalues -- 0.81456 0.81962 0.82771 0.82956 0.83611 Alpha virt. eigenvalues -- 0.83727 0.84303 0.84932 0.86863 0.88281 Alpha virt. eigenvalues -- 0.89161 0.89549 0.91381 0.92176 0.93259 Alpha virt. eigenvalues -- 0.94900 0.95032 0.97330 0.98969 0.99150 Alpha virt. eigenvalues -- 1.00848 1.02446 1.04474 1.05471 1.08370 Alpha virt. eigenvalues -- 1.09192 1.10659 1.11864 1.12427 1.15478 Alpha virt. eigenvalues -- 1.17018 1.18737 1.19504 1.22180 1.24529 Alpha virt. eigenvalues -- 1.26992 1.28435 1.29682 1.32238 1.33466 Alpha virt. eigenvalues -- 1.36182 1.42227 1.42862 1.43352 1.44385 Alpha virt. eigenvalues -- 1.44969 1.46454 1.47855 1.48370 1.48865 Alpha virt. eigenvalues -- 1.49303 1.50177 1.51058 1.54269 1.60260 Alpha virt. eigenvalues -- 1.63590 1.64503 1.68063 1.70829 1.75036 Alpha virt. eigenvalues -- 1.77474 1.79414 1.80744 1.81427 1.83730 Alpha virt. eigenvalues -- 1.83912 1.88109 1.89253 1.89623 1.90959 Alpha virt. eigenvalues -- 1.92589 1.92882 1.94976 1.95909 1.99026 Alpha virt. eigenvalues -- 2.00230 2.00396 2.03182 2.06201 2.06942 Alpha virt. eigenvalues -- 2.07443 2.09875 2.13658 2.14108 2.15527 Alpha virt. eigenvalues -- 2.16041 2.16426 2.17076 2.18689 2.20466 Alpha virt. eigenvalues -- 2.25979 2.28271 2.28448 2.30299 2.30822 Alpha virt. eigenvalues -- 2.31680 2.32773 2.35017 2.41915 2.43655 Alpha virt. eigenvalues -- 2.46184 2.50373 2.55908 2.58647 2.59018 Alpha virt. eigenvalues -- 2.60353 2.61615 2.64351 2.64767 2.65774 Alpha virt. eigenvalues -- 2.68192 2.71786 2.73530 2.74892 2.75694 Alpha virt. eigenvalues -- 2.76153 2.78021 2.80646 2.85927 2.88071 Alpha virt. eigenvalues -- 2.92954 2.99040 3.01222 3.08629 3.14610 Alpha virt. eigenvalues -- 3.40850 3.41868 3.80189 4.05738 4.08053 Alpha virt. eigenvalues -- 4.09171 4.10549 4.12377 4.14125 4.19476 Alpha virt. eigenvalues -- 4.31225 4.32484 4.36872 4.39714 4.43634 Alpha virt. eigenvalues -- 4.62719 4.72245 4.75515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199930 0.279541 -0.091654 -0.002129 -0.000657 -0.000006 2 C 0.279541 4.726646 0.259944 -0.039025 0.004764 0.000031 3 C -0.091654 0.259944 5.010942 0.494044 -0.013422 -0.037565 4 C -0.002129 -0.039025 0.494044 5.156957 0.498703 -0.028061 5 C -0.000657 0.004764 -0.013422 0.498703 4.907739 0.545726 6 C -0.000006 0.000031 -0.037565 -0.028061 0.545726 4.846263 7 C -0.000088 0.007159 -0.016262 -0.046944 -0.024988 0.533461 8 C 0.008587 -0.037050 0.493804 -0.065545 -0.045857 -0.027215 9 H 0.000596 -0.012756 -0.043387 0.007193 0.000112 0.004561 10 H 0.000002 -0.000138 0.003733 0.000703 0.004673 -0.043515 11 H 0.000000 0.000007 0.000513 0.004965 -0.043397 0.359959 12 H 0.000013 -0.000115 0.003505 -0.039854 0.358647 -0.041502 13 H 0.009197 -0.012950 -0.032029 0.327285 -0.052359 0.004739 14 O -0.069748 0.554020 -0.095508 0.004073 -0.000064 -0.000015 15 C 0.310055 -0.029154 -0.002686 -0.007160 0.000473 -0.000011 16 C -0.052783 0.002355 -0.000439 0.000007 0.000021 0.000000 17 C 0.006900 -0.000203 0.000033 -0.000027 -0.000001 0.000000 18 C 0.000173 0.000033 -0.000003 -0.000035 0.000002 0.000000 19 C 0.006462 0.000057 -0.000200 0.003459 -0.000263 0.000002 20 C -0.049420 -0.010547 0.002688 -0.046631 0.000234 -0.000138 21 H -0.013907 0.004455 -0.003096 -0.013121 0.006522 -0.000525 22 H -0.000151 -0.000008 -0.000007 0.000062 0.000067 0.000004 23 H 0.000008 0.000000 0.000000 0.000001 0.000000 0.000000 24 H -0.000170 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.010361 0.000088 0.000063 -0.000001 0.000000 0.000000 26 O 0.178406 -0.027353 -0.005058 -0.009685 0.000611 0.000001 27 H -0.027239 0.000347 0.001006 0.001224 -0.000017 -0.000001 28 H 0.346776 -0.041222 0.008131 0.000019 0.000007 0.000000 7 8 9 10 11 12 1 C -0.000088 0.008587 0.000596 0.000002 0.000000 0.000013 2 C 0.007159 -0.037050 -0.012756 -0.000138 0.000007 -0.000115 3 C -0.016262 0.493804 -0.043387 0.003733 0.000513 0.003505 4 C -0.046944 -0.065545 0.007193 0.000703 0.004965 -0.039854 5 C -0.024988 -0.045857 0.000112 0.004673 -0.043397 0.358647 6 C 0.533461 -0.027215 0.004561 -0.043515 0.359959 -0.041502 7 C 4.910917 0.490723 -0.044484 0.361107 -0.043088 0.004561 8 C 0.490723 5.016130 0.354139 -0.040834 0.004610 0.000724 9 H -0.044484 0.354139 0.561661 -0.004852 -0.000148 0.000016 10 H 0.361107 -0.040834 -0.004852 0.587820 -0.005474 -0.000177 11 H -0.043088 0.004610 -0.000148 -0.005474 0.591198 -0.005335 12 H 0.004561 0.000724 0.000016 -0.000177 -0.005335 0.591143 13 H 0.000229 0.006671 -0.000125 0.000016 -0.000181 -0.005811 14 O 0.001077 -0.001170 0.016563 0.000003 0.000000 0.000000 15 C 0.000010 -0.000536 -0.000061 0.000000 0.000000 -0.000010 16 C 0.000000 -0.000056 -0.000002 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 19 C 0.000004 -0.000005 0.000000 0.000000 0.000000 0.000007 20 C 0.000044 -0.000607 -0.000002 0.000000 0.000001 0.000454 21 H 0.000024 -0.000597 0.000001 0.000000 0.000008 0.001109 22 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 26 O -0.000001 -0.000092 -0.000009 0.000000 0.000000 -0.000011 27 H 0.000001 -0.000096 -0.000011 0.000000 0.000000 0.000000 28 H -0.000001 -0.000147 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.009197 -0.069748 0.310055 -0.052783 0.006900 0.000173 2 C -0.012950 0.554020 -0.029154 0.002355 -0.000203 0.000033 3 C -0.032029 -0.095508 -0.002686 -0.000439 0.000033 -0.000003 4 C 0.327285 0.004073 -0.007160 0.000007 -0.000027 -0.000035 5 C -0.052359 -0.000064 0.000473 0.000021 -0.000001 0.000002 6 C 0.004739 -0.000015 -0.000011 0.000000 0.000000 0.000000 7 C 0.000229 0.001077 0.000010 0.000000 0.000000 0.000000 8 C 0.006671 -0.001170 -0.000536 -0.000056 0.000000 0.000000 9 H -0.000125 0.016563 -0.000061 -0.000002 0.000000 0.000000 10 H 0.000016 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000181 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005811 0.000000 -0.000010 0.000000 0.000000 0.000001 13 H 0.602610 -0.000018 -0.011575 -0.000861 0.000029 -0.000220 14 O -0.000018 8.037209 0.001218 0.000149 -0.000001 0.000000 15 C -0.011575 0.001218 4.772324 0.541299 -0.018352 -0.038066 16 C -0.000861 0.000149 0.541299 4.972450 0.517470 -0.032825 17 C 0.000029 -0.000001 -0.018352 0.517470 4.869603 0.550321 18 C -0.000220 0.000000 -0.038066 -0.032825 0.550321 4.853969 19 C 0.003032 0.000002 -0.014967 -0.048501 -0.025716 0.543473 20 C -0.038341 -0.000004 0.526746 -0.043954 -0.045328 -0.033407 21 H -0.052427 -0.000018 -0.063738 0.007196 0.000484 0.005444 22 H 0.000435 0.000000 0.004056 0.000786 0.004541 -0.043834 23 H 0.000003 0.000000 0.000812 0.004715 -0.043854 0.357339 24 H 0.000000 0.000000 0.003718 -0.039310 0.357835 -0.042875 25 H 0.000013 0.000022 -0.040675 0.353329 -0.044023 0.004645 26 O 0.030428 0.000582 -0.041367 0.001544 -0.000059 -0.000007 27 H -0.002046 0.000821 0.007064 -0.000146 0.000003 0.000000 28 H 0.000580 0.005644 -0.054471 -0.005984 0.000479 -0.000019 19 20 21 22 23 24 1 C 0.006462 -0.049420 -0.013907 -0.000151 0.000008 -0.000170 2 C 0.000057 -0.010547 0.004455 -0.000008 0.000000 0.000001 3 C -0.000200 0.002688 -0.003096 -0.000007 0.000000 0.000000 4 C 0.003459 -0.046631 -0.013121 0.000062 0.000001 0.000000 5 C -0.000263 0.000234 0.006522 0.000067 0.000000 0.000000 6 C 0.000002 -0.000138 -0.000525 0.000004 0.000000 0.000000 7 C 0.000004 0.000044 0.000024 0.000000 0.000000 0.000000 8 C -0.000005 -0.000607 -0.000597 0.000001 0.000000 0.000000 9 H 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 0.000008 0.000000 0.000000 0.000000 12 H 0.000007 0.000454 0.001109 0.000001 0.000000 0.000000 13 H 0.003032 -0.038341 -0.052427 0.000435 0.000003 0.000000 14 O 0.000002 -0.000004 -0.000018 0.000000 0.000000 0.000000 15 C -0.014967 0.526746 -0.063738 0.004056 0.000812 0.003718 16 C -0.048501 -0.043954 0.007196 0.000786 0.004715 -0.039310 17 C -0.025716 -0.045328 0.000484 0.004541 -0.043854 0.357835 18 C 0.543473 -0.033407 0.005444 -0.043834 0.357339 -0.042875 19 C 4.872701 0.526023 -0.034295 0.356977 -0.042121 0.004522 20 C 0.526023 5.002529 0.346704 -0.039609 0.004912 0.000879 21 H -0.034295 0.346704 0.729266 -0.007279 -0.000215 0.000018 22 H 0.356977 -0.039609 -0.007279 0.599876 -0.005281 -0.000186 23 H -0.042121 0.004912 -0.000215 -0.005281 0.598680 -0.005551 24 H 0.004522 0.000879 0.000018 -0.000186 -0.005551 0.593565 25 H 0.000442 0.005651 -0.000218 0.000018 -0.000177 -0.005298 26 O 0.000148 0.002996 -0.010684 0.000004 0.000000 0.000000 27 H 0.000007 -0.000035 0.000086 0.000000 0.000000 0.000000 28 H -0.000103 0.005572 -0.000473 0.000003 0.000000 -0.000007 25 26 27 28 1 C -0.010361 0.178406 -0.027239 0.346776 2 C 0.000088 -0.027353 0.000347 -0.041222 3 C 0.000063 -0.005058 0.001006 0.008131 4 C -0.000001 -0.009685 0.001224 0.000019 5 C 0.000000 0.000611 -0.000017 0.000007 6 C 0.000000 0.000001 -0.000001 0.000000 7 C 0.000000 -0.000001 0.000001 -0.000001 8 C 0.000002 -0.000092 -0.000096 -0.000147 9 H 0.000000 -0.000009 -0.000011 -0.000008 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000011 0.000000 0.000000 13 H 0.000013 0.030428 -0.002046 0.000580 14 O 0.000022 0.000582 0.000821 0.005644 15 C -0.040675 -0.041367 0.007064 -0.054471 16 C 0.353329 0.001544 -0.000146 -0.005984 17 C -0.044023 -0.000059 0.000003 0.000479 18 C 0.004645 -0.000007 0.000000 -0.000019 19 C 0.000442 0.000148 0.000007 -0.000103 20 C 0.005651 0.002996 -0.000035 0.005572 21 H -0.000218 -0.010684 0.000086 -0.000473 22 H 0.000018 0.000004 0.000000 0.000003 23 H -0.000177 0.000000 0.000000 0.000000 24 H -0.005298 0.000000 0.000000 -0.000007 25 H 0.593602 0.000056 -0.000007 0.006779 26 O 0.000056 8.303388 0.230917 -0.034209 27 H -0.000007 0.230917 0.386086 -0.001403 28 H 0.006779 -0.034209 -0.001403 0.619610 Mulliken charges: 1 1 C -0.028332 2 C 0.371075 3 C 0.062908 4 C -0.200479 5 C -0.147279 6 C -0.116193 7 C -0.133461 8 C -0.155583 9 H 0.161002 10 H 0.136932 11 H 0.136364 12 H 0.132633 13 H 0.223677 14 O -0.454835 15 C 0.155054 16 C -0.176460 17 C -0.130137 18 C -0.124110 19 C -0.151146 20 C -0.117412 21 H 0.099277 22 H 0.129524 23 H 0.130729 24 H 0.132858 25 H 0.136049 26 O -0.620546 27 H 0.403441 28 H 0.144447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116115 2 C 0.371075 3 C 0.062908 4 C 0.023198 5 C -0.014646 6 C 0.020172 7 C 0.003472 8 C 0.005420 14 O -0.454835 15 C 0.155054 16 C -0.040411 17 C 0.002721 18 C 0.006620 19 C -0.021621 20 C -0.018135 26 O -0.217106 Electronic spatial extent (au): = 3424.2812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4558 Y= -1.8970 Z= 0.5196 Tot= 2.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4723 YY= -88.7385 ZZ= -92.1157 XY= -3.2882 XZ= 4.4100 YZ= 2.3697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9698 YY= -0.2963 ZZ= -3.6735 XY= -3.2882 XZ= 4.4100 YZ= 2.3697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9753 YYY= -9.5313 ZZZ= 3.9702 XYY= -6.4620 XXY= -11.7498 XXZ= -29.2586 XZZ= 9.7754 YZZ= 7.1433 YYZ= 24.4826 XYZ= 5.4434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2755.0552 YYYY= -1191.4330 ZZZZ= -535.8037 XXXY= -29.6673 XXXZ= 7.6758 YYYX= -18.6760 YYYZ= 44.0535 ZZZX= 7.1075 ZZZY= 8.2113 XXYY= -617.7458 XXZZ= -544.8179 YYZZ= -273.9969 XXYZ= 10.5729 YYXZ= 28.7880 ZZXY= 11.6440 N-N= 1.028167749401D+03 E-N=-3.663127558804D+03 KE= 6.848493354855D+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 -0.006406928 -0.005918248 0.000624397 2 6 0.012293314 0.010582851 0.001711320 3 6 -0.001005139 -0.004811807 -0.000146121 4 6 0.004986730 -0.017762339 0.019032867 5 6 -0.002762240 0.000432418 0.001120857 6 6 -0.000039632 0.001188045 0.000646669 7 6 0.000978228 0.000373795 0.000674743 8 6 -0.000555949 0.000019886 -0.001515006 9 1 0.000023483 0.000135912 0.000348748 10 1 -0.000013990 -0.000063071 0.000084964 11 1 0.000103658 -0.000039185 0.000383066 12 1 0.000403524 -0.000402310 -0.000081681 13 1 -0.003634976 -0.031187480 0.041404455 14 8 -0.006821559 -0.001626101 -0.003444655 15 6 0.001151148 -0.000232797 0.000210302 16 6 -0.001252382 0.001394631 0.000690935 17 6 0.000274351 -0.000036783 -0.000113284 18 6 0.000506107 0.001002351 0.000620134 19 6 -0.001150374 0.000977713 -0.001044635 20 6 0.002316935 0.014426992 -0.024240521 21 1 -0.001298763 0.033894700 -0.037353408 22 1 0.000089045 -0.000122207 -0.000518084 23 1 -0.000077715 0.000116906 0.000137944 24 1 0.000000712 -0.000211245 -0.000015792 25 1 0.000431259 -0.000301672 0.000000124 26 8 0.001895809 -0.000835722 -0.003466705 27 1 -0.001338633 0.000212907 -0.000788345 28 1 0.000903977 -0.001208140 0.005036712 ------------------------------------------------------------------- Cartesian Forces: Max 0.041404455 RMS 0.009290789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.206240590 RMS 0.035384729 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00419 0.00650 0.00695 0.01254 Eigenvalues --- 0.01521 0.01613 0.02036 0.02078 0.02112 Eigenvalues --- 0.02113 0.02125 0.02130 0.02134 0.02134 Eigenvalues --- 0.02138 0.02143 0.02146 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.05727 0.06301 Eigenvalues --- 0.08205 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18523 0.19875 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23478 Eigenvalues --- 0.24974 0.24996 0.24997 0.25000 0.27527 Eigenvalues --- 0.31476 0.31822 0.33436 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35227 Eigenvalues --- 0.35236 0.35384 0.35427 0.40546 0.41405 Eigenvalues --- 0.41861 0.41984 0.42018 0.45137 0.45524 Eigenvalues --- 0.45938 0.46050 0.46248 0.46338 0.46562 Eigenvalues --- 0.46887 0.53192 0.96628 RFO step: Lambda=-3.45026664D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.33776690 RMS(Int)= 0.01378981 Iteration 2 RMS(Cart)= 0.07647395 RMS(Int)= 0.00095663 Iteration 3 RMS(Cart)= 0.00250529 RMS(Int)= 0.00047242 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00047242 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93185 0.06021 0.00000 0.04567 0.04567 2.97751 R2 2.85113 0.06392 0.00000 0.04558 0.04558 2.89670 R3 2.70819 0.00210 0.00000 0.00132 0.00132 2.70950 R4 2.08292 -0.00248 0.00000 -0.00172 -0.00172 2.08120 R5 2.84471 0.02717 0.00000 0.01927 0.01927 2.86398 R6 2.30020 0.00390 0.00000 0.00140 0.00140 2.30160 R7 2.65637 -0.01286 0.00000 -0.00770 -0.00768 2.64870 R8 2.65451 0.00649 0.00000 0.00386 0.00387 2.65837 R9 2.63732 0.00076 0.00000 0.00037 0.00038 2.63771 R10 2.05308 -0.03436 0.00000 -0.02318 -0.02318 2.02989 R11 2.63677 -0.00566 0.00000 -0.00330 -0.00331 2.63346 R12 2.05293 0.00046 0.00000 0.00031 0.00031 2.05324 R13 2.64319 -0.00857 0.00000 -0.00496 -0.00498 2.63822 R14 2.05345 0.00028 0.00000 0.00019 0.00019 2.05364 R15 2.62818 -0.00047 0.00000 -0.00020 -0.00021 2.62797 R16 2.05326 0.00007 0.00000 0.00005 0.00005 2.05331 R17 2.05055 0.00016 0.00000 0.00011 0.00011 2.05066 R18 2.64121 0.01155 0.00000 0.00695 0.00698 2.64819 R19 2.64455 0.01581 0.00000 0.00957 0.00961 2.65415 R20 2.63766 -0.00197 0.00000 -0.00124 -0.00124 2.63643 R21 2.05638 -0.00043 0.00000 -0.00029 -0.00029 2.05609 R22 2.63624 -0.01286 0.00000 -0.00776 -0.00780 2.62844 R23 2.05378 -0.00016 0.00000 -0.00011 -0.00011 2.05367 R24 2.64032 -0.01041 0.00000 -0.00627 -0.00631 2.63401 R25 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R26 2.63358 0.00353 0.00000 0.00214 0.00214 2.63572 R27 2.05396 0.00011 0.00000 0.00008 0.00008 2.05404 R28 2.04988 -0.04003 0.00000 -0.02693 -0.02693 2.02295 R29 1.83475 -0.00009 0.00000 -0.00005 -0.00005 1.83469 A1 1.96936 0.09424 0.00000 0.08660 0.08586 2.05523 A2 1.88902 -0.00423 0.00000 0.00631 0.00344 1.89246 A3 1.88728 -0.05151 0.00000 -0.05507 -0.05344 1.83383 A4 1.90077 0.00737 0.00000 0.01641 0.01384 1.91461 A5 1.89079 -0.06061 0.00000 -0.06413 -0.06251 1.82828 A6 1.92681 0.01480 0.00000 0.00965 0.00957 1.93638 A7 2.04897 0.20624 0.00000 0.16314 0.16310 2.21207 A8 2.12690 -0.11357 0.00000 -0.08972 -0.08976 2.03714 A9 2.10625 -0.09213 0.00000 -0.07275 -0.07279 2.03347 A10 2.15258 0.07857 0.00000 0.06219 0.06206 2.21464 A11 2.05458 -0.05684 0.00000 -0.04488 -0.04495 2.00964 A12 2.07592 -0.02196 0.00000 -0.01761 -0.01764 2.05828 A13 2.10170 0.01276 0.00000 0.01027 0.01025 2.11195 A14 2.10675 -0.00542 0.00000 -0.00428 -0.00435 2.10240 A15 2.07466 -0.00753 0.00000 -0.00624 -0.00633 2.06833 A16 2.09516 0.00321 0.00000 0.00240 0.00241 2.09757 A17 2.09030 -0.00149 0.00000 -0.00109 -0.00110 2.08920 A18 2.09771 -0.00174 0.00000 -0.00133 -0.00134 2.09637 A19 2.09371 -0.00695 0.00000 -0.00587 -0.00590 2.08781 A20 2.09413 0.00374 0.00000 0.00318 0.00318 2.09732 A21 2.09534 0.00319 0.00000 0.00267 0.00267 2.09802 A22 2.09544 -0.00145 0.00000 -0.00117 -0.00120 2.09423 A23 2.09482 0.00073 0.00000 0.00059 0.00060 2.09542 A24 2.09293 0.00072 0.00000 0.00058 0.00060 2.09352 A25 2.10443 0.01431 0.00000 0.01189 0.01188 2.11631 A26 2.06154 -0.00681 0.00000 -0.00562 -0.00562 2.05591 A27 2.11722 -0.00749 0.00000 -0.00625 -0.00626 2.11096 A28 2.09507 -0.10095 0.00000 -0.08001 -0.08007 2.01500 A29 2.10705 0.14032 0.00000 0.11077 0.11071 2.21776 A30 2.08093 -0.03922 0.00000 -0.03057 -0.03052 2.05042 A31 2.10486 0.02471 0.00000 0.02044 0.02048 2.12534 A32 2.08858 -0.01264 0.00000 -0.01048 -0.01051 2.07807 A33 2.08974 -0.01207 0.00000 -0.00995 -0.00997 2.07977 A34 2.09291 0.00095 0.00000 -0.00005 -0.00008 2.09283 A35 2.09171 -0.00056 0.00000 -0.00006 -0.00004 2.09166 A36 2.09853 -0.00040 0.00000 0.00010 0.00011 2.09865 A37 2.08971 -0.00820 0.00000 -0.00782 -0.00790 2.08182 A38 2.09672 0.00399 0.00000 0.00380 0.00384 2.10056 A39 2.09675 0.00421 0.00000 0.00400 0.00404 2.10078 A40 2.09913 0.00806 0.00000 0.00630 0.00626 2.10539 A41 2.09456 -0.00413 0.00000 -0.00324 -0.00322 2.09135 A42 2.08948 -0.00393 0.00000 -0.00306 -0.00304 2.08645 A43 2.09879 0.01369 0.00000 0.01168 0.01170 2.11048 A44 2.08061 0.01648 0.00000 0.01587 0.01584 2.09644 A45 2.10371 -0.03026 0.00000 -0.02767 -0.02771 2.07601 A46 1.89159 -0.00092 0.00000 -0.00086 -0.00086 1.89073 D1 -1.00139 -0.08411 0.00000 -0.10828 -0.10914 -1.11053 D2 2.09100 -0.07382 0.00000 -0.09459 -0.09555 1.99546 D3 1.10329 -0.01823 0.00000 -0.02866 -0.02814 1.07515 D4 -2.08750 -0.00794 0.00000 -0.01498 -0.01454 -2.10205 D5 -3.09239 -0.03204 0.00000 -0.04469 -0.04422 -3.13661 D6 0.00000 -0.02175 0.00000 -0.03100 -0.03062 -0.03062 D7 -1.74827 0.05097 0.00000 0.06496 0.06610 -1.68216 D8 1.37587 0.06037 0.00000 0.07741 0.07869 1.45456 D9 2.43697 -0.00920 0.00000 -0.00982 -0.01067 2.42631 D10 -0.72207 0.00020 0.00000 0.00264 0.00192 -0.72015 D11 0.34071 0.00430 0.00000 0.00671 0.00621 0.34692 D12 -2.81833 0.01370 0.00000 0.01916 0.01880 -2.79954 D13 0.78410 -0.05701 0.00000 -0.05798 -0.05768 0.72642 D14 2.93097 0.06016 0.00000 0.06196 0.06166 2.99263 D15 -1.27836 -0.00057 0.00000 -0.00059 -0.00059 -1.27895 D16 -0.22236 -0.05614 0.00000 -0.07449 -0.07454 -0.29690 D17 2.93461 -0.03796 0.00000 -0.05091 -0.05073 2.88388 D18 2.96782 -0.06552 0.00000 -0.08740 -0.08759 2.88023 D19 -0.15840 -0.04734 0.00000 -0.06382 -0.06377 -0.22217 D20 -3.13047 0.00745 0.00000 0.00949 0.01009 -3.12038 D21 -0.00257 -0.00894 0.00000 -0.01152 -0.01105 -0.01362 D22 -0.00443 -0.01122 0.00000 -0.01458 -0.01451 -0.01894 D23 3.12347 -0.02761 0.00000 -0.03559 -0.03565 3.08782 D24 3.13344 -0.00367 0.00000 -0.00517 -0.00437 3.12906 D25 -0.00549 -0.00833 0.00000 -0.01114 -0.01047 -0.01595 D26 0.00653 0.01275 0.00000 0.01660 0.01642 0.02295 D27 -3.13240 0.00809 0.00000 0.01063 0.01032 -3.12207 D28 -0.00023 0.00241 0.00000 0.00310 0.00327 0.00304 D29 3.13643 -0.00181 0.00000 -0.00229 -0.00227 3.13416 D30 -3.12838 0.01849 0.00000 0.02372 0.02399 -3.10438 D31 0.00828 0.01427 0.00000 0.01832 0.01846 0.02673 D32 0.00288 0.00515 0.00000 0.00668 0.00664 0.00952 D33 -3.14126 -0.00065 0.00000 -0.00082 -0.00089 3.14103 D34 -3.13375 0.00940 0.00000 0.01211 0.01220 -3.12155 D35 0.00529 0.00359 0.00000 0.00460 0.00467 0.00996 D36 -0.00081 -0.00367 0.00000 -0.00472 -0.00480 -0.00561 D37 3.13972 -0.00484 0.00000 -0.00630 -0.00626 3.13346 D38 -3.13985 0.00214 0.00000 0.00279 0.00273 -3.13711 D39 0.00068 0.00097 0.00000 0.00121 0.00127 0.00195 D40 -0.00395 -0.00544 0.00000 -0.00710 -0.00700 -0.01095 D41 3.13489 -0.00063 0.00000 -0.00094 -0.00071 3.13418 D42 3.13871 -0.00427 0.00000 -0.00552 -0.00554 3.13317 D43 -0.00564 0.00054 0.00000 0.00063 0.00075 -0.00489 D44 3.12018 0.00375 0.00000 0.00428 0.00358 3.12376 D45 -0.02403 0.00604 0.00000 0.00733 0.00674 -0.01729 D46 -0.00422 -0.00732 0.00000 -0.00941 -0.00924 -0.01346 D47 3.13476 -0.00503 0.00000 -0.00636 -0.00608 3.12868 D48 -3.12708 -0.00258 0.00000 -0.00390 -0.00449 -3.13158 D49 0.02797 0.00584 0.00000 0.00694 0.00659 0.03457 D50 -0.00280 0.00611 0.00000 0.00794 0.00787 0.00506 D51 -3.13093 0.01453 0.00000 0.01878 0.01895 -3.11198 D52 0.00696 0.00332 0.00000 0.00417 0.00408 0.01104 D53 3.13960 0.00241 0.00000 0.00310 0.00312 -3.14046 D54 -3.13202 0.00104 0.00000 0.00112 0.00092 -3.13110 D55 0.00063 0.00013 0.00000 0.00005 -0.00005 0.00058 D56 -0.00264 0.00207 0.00000 0.00271 0.00278 0.00014 D57 3.13513 -0.00120 0.00000 -0.00151 -0.00144 3.13369 D58 -3.13525 0.00299 0.00000 0.00379 0.00375 -3.13150 D59 0.00252 -0.00028 0.00000 -0.00043 -0.00047 0.00205 D60 -0.00435 -0.00320 0.00000 -0.00410 -0.00402 -0.00838 D61 3.13956 -0.00512 0.00000 -0.00667 -0.00671 3.13285 D62 3.14106 0.00007 0.00000 0.00013 0.00020 3.14126 D63 0.00178 -0.00185 0.00000 -0.00245 -0.00248 -0.00070 D64 0.00710 -0.00085 0.00000 -0.00121 -0.00137 0.00573 D65 3.13505 -0.00902 0.00000 -0.01185 -0.01200 3.12305 D66 -3.13680 0.00106 0.00000 0.00135 0.00130 -3.13550 D67 -0.00885 -0.00711 0.00000 -0.00929 -0.00932 -0.01818 Item Value Threshold Converged? Maximum Force 0.206241 0.000450 NO RMS Force 0.035385 0.000300 NO Maximum Displacement 1.557339 0.001800 NO RMS Displacement 0.403567 0.001200 NO Predicted change in Energy=-1.511061D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155790 0.121124 -0.023615 2 6 0 0.258310 0.077257 1.548067 3 6 0 1.521634 -0.081148 2.370152 4 6 0 2.766513 -0.541345 1.919529 5 6 0 3.847699 -0.662773 2.793938 6 6 0 3.701904 -0.328693 4.138987 7 6 0 2.465303 0.117196 4.609150 8 6 0 1.389689 0.232158 3.735206 9 1 0 0.419888 0.570564 4.085277 10 1 0 2.341675 0.372370 5.658066 11 1 0 4.543698 -0.423819 4.819677 12 1 0 4.801395 -1.028375 2.423335 13 1 0 2.899016 -0.839105 0.895991 14 8 0 -0.779892 0.219703 2.168759 15 6 0 0.842073 1.282462 -0.751626 16 6 0 0.013102 2.365601 -1.073244 17 6 0 0.504918 3.501173 -1.717449 18 6 0 1.848852 3.571874 -2.068848 19 6 0 2.688812 2.500355 -1.770265 20 6 0 2.195240 1.370978 -1.117375 21 1 0 2.860310 0.556520 -0.916617 22 1 0 3.738785 2.542764 -2.048145 23 1 0 2.238102 4.450016 -2.577486 24 1 0 -0.165949 4.323595 -1.951102 25 1 0 -1.042262 2.319099 -0.812733 26 8 0 0.634711 -1.126089 -0.544095 27 1 0 0.294266 -1.841838 0.016623 28 1 0 -0.916812 0.250969 -0.237104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575633 0.000000 3 C 2.763434 1.515554 0.000000 4 C 3.321227 2.609929 1.401629 0.000000 5 C 4.709914 3.870859 2.434843 1.395815 0.000000 6 C 5.486758 4.328510 2.818445 2.417886 1.393565 7 C 5.176522 3.773943 2.437820 2.785402 2.411300 8 C 3.957723 2.467305 1.406750 2.406374 2.780054 9 H 4.141828 2.589768 2.140147 3.381339 3.865044 10 H 6.092841 4.617315 3.418848 3.871953 3.397478 11 H 6.558062 5.414708 3.905185 3.403389 2.155257 12 H 5.374993 4.756904 3.414220 2.152153 1.086530 13 H 3.048443 2.870235 2.155187 1.074173 2.129153 14 O 2.385733 1.217955 2.329827 3.635697 4.752285 15 C 1.532870 2.661181 3.473721 3.763617 5.038725 16 C 2.481886 3.488254 4.485446 4.998830 6.231395 17 C 3.796801 4.737890 5.529486 5.889344 6.990368 18 C 4.353977 5.274869 5.758157 5.802398 6.750875 19 C 3.889438 4.773894 5.016923 4.782526 5.672772 20 C 2.630172 3.539772 3.837351 3.634022 4.707986 21 H 2.881223 3.615903 3.605762 3.042668 4.028626 22 H 4.775031 5.578993 5.596608 5.118543 5.808020 23 H 5.440366 6.329358 6.747140 6.739143 7.588386 24 H 4.634596 5.518655 6.397104 6.873773 7.967976 25 H 2.624715 3.505812 4.739779 5.491280 6.768408 26 O 1.433808 2.442716 3.220461 3.309977 4.656223 27 H 1.968252 2.455512 3.185209 3.379990 4.661604 28 H 1.101323 2.144276 3.585262 4.341164 5.720376 6 7 8 9 10 6 C 0.000000 7 C 1.396084 0.000000 8 C 2.413282 1.390662 0.000000 9 H 3.403407 2.159562 1.085165 0.000000 10 H 2.156226 1.086564 2.150192 2.491227 0.000000 11 H 1.086741 2.157949 3.399141 4.305108 2.487111 12 H 2.154507 3.398153 3.866483 4.951390 4.298348 13 H 3.379671 3.858778 3.389221 4.278410 4.945266 14 O 4.926361 4.061688 2.676003 2.288147 4.684309 15 C 5.890039 5.721070 4.640548 4.907206 6.645391 16 C 6.930645 6.584696 5.437625 5.477041 7.396334 17 C 7.693272 7.437759 6.418779 6.501332 8.219568 18 C 7.562106 7.543903 6.712048 6.994502 8.377643 19 C 6.629414 6.813687 6.094477 6.569588 7.734916 20 C 5.726103 5.868389 5.049096 5.555189 6.850201 21 H 5.201059 5.557259 4.889519 5.565501 6.597677 22 H 6.821087 7.198938 6.656148 7.247311 8.127005 23 H 8.371964 8.394801 7.639386 7.921392 9.190334 24 H 8.584477 8.225216 7.175930 7.132062 8.933073 25 H 7.351016 6.822624 5.563583 5.402385 7.557250 26 O 5.654624 5.608276 4.552718 4.935166 6.604991 27 H 5.558371 5.444494 4.396507 4.731745 6.396911 28 H 6.388952 5.911241 4.593424 4.535624 6.736876 11 12 13 14 15 11 H 0.000000 12 H 2.484824 0.000000 13 H 4.274664 2.446967 0.000000 14 O 5.981814 5.724794 4.034276 0.000000 15 C 6.903104 5.576430 3.383298 3.505549 0.000000 16 C 7.939375 6.831755 4.740942 3.967909 1.401364 17 C 8.628517 7.491502 5.603551 5.246084 2.443188 18 C 8.407112 7.075274 5.417550 6.008716 2.826674 19 C 7.444375 5.873774 4.278446 5.722691 2.435433 20 C 6.632129 5.008549 3.071386 4.579904 1.404517 21 H 6.058046 4.175521 2.287971 4.783728 2.151161 22 H 7.524326 5.820335 4.561818 6.602828 3.414713 23 H 9.153581 7.848021 6.362126 7.037803 3.913574 24 H 9.516415 8.511979 6.644804 5.847402 3.421014 25 H 8.393485 7.471682 5.331759 3.655899 2.151526 26 O 6.674085 5.116291 2.698756 3.342430 2.426352 27 H 6.567935 5.173798 2.926343 3.167879 3.263671 28 H 7.472853 6.435257 4.127070 2.409959 2.102947 16 17 18 19 20 16 C 0.000000 17 C 1.395137 0.000000 18 C 2.411701 1.390913 0.000000 19 C 2.768288 2.402877 1.393857 0.000000 20 C 2.398531 2.784781 2.422649 1.394765 0.000000 21 H 3.376966 3.854891 3.382757 2.129935 1.070497 22 H 3.855195 3.389071 2.152055 1.086949 2.149871 23 H 3.399728 2.154969 1.086904 2.157758 3.407966 24 H 2.153238 1.086754 2.153688 3.392133 3.871467 25 H 1.088035 2.146992 3.392022 3.856246 3.387205 26 O 3.585847 4.775475 5.086243 4.344412 2.999874 27 H 4.355389 5.621312 6.006181 5.270812 3.901518 28 H 2.456733 3.844029 4.693889 4.517836 3.422596 21 22 23 24 25 21 H 0.000000 22 H 2.448927 0.000000 23 H 4.278427 2.483920 0.000000 24 H 4.941584 4.292753 2.487529 0.000000 25 H 4.283403 4.943144 4.291380 2.466133 0.000000 26 O 2.814824 5.035665 6.148047 5.685049 3.841057 27 H 3.634231 5.945815 7.077805 6.488167 4.448318 28 H 3.849902 5.496069 5.750031 4.481948 2.150406 26 27 28 26 O 0.000000 27 H 0.970879 0.000000 28 H 2.097083 2.431241 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770114 1.371928 0.706952 2 6 0 0.617877 1.427046 -0.036728 3 6 0 1.680606 0.346673 -0.054225 4 6 0 1.791181 -0.739071 0.825263 5 6 0 2.840238 -1.652742 0.711315 6 6 0 3.802075 -1.494502 -0.284604 7 6 0 3.716753 -0.410623 -1.160376 8 6 0 2.672368 0.499723 -1.040089 9 1 0 2.594757 1.351463 -1.707994 10 1 0 4.467076 -0.276186 -1.934692 11 1 0 4.619031 -2.205707 -0.372778 12 1 0 2.909319 -2.482886 1.408909 13 1 0 1.084421 -0.866986 1.623996 14 8 0 0.847603 2.426263 -0.694151 15 6 0 -1.778854 0.308678 0.257916 16 6 0 -2.746234 0.744809 -0.657391 17 6 0 -3.715262 -0.118510 -1.169319 18 6 0 -3.744834 -1.447965 -0.761503 19 6 0 -2.800088 -1.900050 0.158231 20 6 0 -1.826915 -1.036140 0.660191 21 1 0 -1.125201 -1.407389 1.378338 22 1 0 -2.820073 -2.935181 0.489236 23 1 0 -4.501126 -2.124985 -1.150125 24 1 0 -4.450135 0.252955 -1.878551 25 1 0 -2.740417 1.784743 -0.977274 26 8 0 -0.525738 1.242684 2.113857 27 1 0 0.210457 1.829499 2.351071 28 1 0 -1.255825 2.333575 0.478410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9047101 0.3313958 0.2965466 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 996.3865796021 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998858 -0.047597 -0.004031 -0.001266 Ang= -5.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.137495543 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0096 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 0.012448120 -0.006593718 0.000291779 2 6 0.004703772 0.013000461 -0.000320657 3 6 0.000666172 -0.002338571 -0.003287767 4 6 -0.000160962 0.000257705 -0.000617275 5 6 -0.000836073 -0.000004954 -0.000106226 6 6 0.001130007 -0.000507204 0.000392896 7 6 -0.000911386 0.000477482 -0.000270524 8 6 -0.001511750 0.001852705 0.001716218 9 1 0.001136477 -0.000216049 0.000591387 10 1 -0.000341943 0.000182417 -0.000052326 11 1 0.000137298 0.000109347 0.000040557 12 1 -0.000193797 0.000076093 -0.000408723 13 1 -0.001224783 -0.001611718 -0.008323527 14 8 -0.012222844 -0.000381090 -0.003158105 15 6 -0.004052619 0.003585837 0.005025625 16 6 -0.002162245 0.002930677 0.000469881 17 6 -0.002579370 -0.000248398 0.000749373 18 6 0.001369932 0.001204687 -0.000835968 19 6 0.000910347 -0.000980045 0.000154532 20 6 -0.007460648 -0.000084269 0.001006923 21 1 0.005999514 -0.008479224 0.002759066 22 1 -0.000013741 -0.000672567 0.000184468 23 1 0.000149116 -0.000144132 0.000102565 24 1 -0.000271694 -0.000210109 0.000105197 25 1 0.000278450 0.000400565 -0.000134744 26 8 0.005247037 0.002772636 -0.001272519 27 1 -0.001725500 0.000563494 -0.000866594 28 1 0.001493113 -0.004942060 0.006064487 ------------------------------------------------------------------- Cartesian Forces: Max 0.013000461 RMS 0.003472158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026103158 RMS 0.004758499 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.68D-02 DEPred=-1.51D-01 R= 2.43D-01 Trust test= 2.43D-01 RLast= 3.95D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00419 0.00656 0.00799 0.01254 Eigenvalues --- 0.01507 0.01625 0.02044 0.02097 0.02113 Eigenvalues --- 0.02120 0.02125 0.02132 0.02134 0.02137 Eigenvalues --- 0.02141 0.02145 0.02147 0.02148 0.02149 Eigenvalues --- 0.02150 0.02157 0.02169 0.06052 0.06270 Eigenvalues --- 0.08528 0.15990 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.19612 0.20775 0.21999 Eigenvalues --- 0.22000 0.22000 0.22005 0.23462 0.23533 Eigenvalues --- 0.24941 0.24984 0.25000 0.27424 0.31211 Eigenvalues --- 0.31791 0.33434 0.35023 0.35042 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35345 0.35384 0.40545 0.41444 0.41788 Eigenvalues --- 0.41901 0.41963 0.45107 0.45514 0.45940 Eigenvalues --- 0.46046 0.46248 0.46335 0.46563 0.46888 Eigenvalues --- 0.53192 0.96528 1.23590 RFO step: Lambda=-6.57554804D-03 EMin= 2.51728764D-03 Quartic linear search produced a step of -0.34379. Iteration 1 RMS(Cart)= 0.20621029 RMS(Int)= 0.01627431 Iteration 2 RMS(Cart)= 0.05135111 RMS(Int)= 0.00080689 Iteration 3 RMS(Cart)= 0.00144826 RMS(Int)= 0.00033457 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00033457 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97751 -0.01469 -0.01570 0.01796 0.00226 2.97978 R2 2.89670 -0.01009 -0.01567 0.03262 0.01695 2.91365 R3 2.70950 -0.00095 -0.00045 0.00007 -0.00038 2.70912 R4 2.08120 -0.00321 0.00059 -0.00822 -0.00763 2.07356 R5 2.86398 -0.00720 -0.00663 0.00798 0.00135 2.86533 R6 2.30160 0.00877 -0.00048 0.00773 0.00725 2.30885 R7 2.64870 -0.00026 0.00264 -0.00982 -0.00715 2.64154 R8 2.65837 0.00091 -0.00133 0.00604 0.00473 2.66310 R9 2.63771 -0.00081 -0.00013 -0.00073 -0.00086 2.63685 R10 2.02989 0.00823 0.00797 -0.01244 -0.00447 2.02543 R11 2.63346 0.00191 0.00114 -0.00139 -0.00027 2.63319 R12 2.05324 -0.00006 -0.00011 0.00026 0.00016 2.05340 R13 2.63822 0.00269 0.00171 -0.00222 -0.00053 2.63769 R14 2.05364 0.00012 -0.00007 0.00045 0.00038 2.05402 R15 2.62797 -0.00028 0.00007 -0.00057 -0.00050 2.62747 R16 2.05331 0.00003 -0.00002 0.00012 0.00010 2.05341 R17 2.05066 -0.00089 -0.00004 -0.00149 -0.00153 2.04913 R18 2.64819 0.00212 -0.00240 0.01145 0.00905 2.65724 R19 2.65415 -0.00442 -0.00330 0.00516 0.00186 2.65601 R20 2.63643 -0.00057 0.00043 -0.00209 -0.00167 2.63476 R21 2.05609 -0.00032 0.00010 -0.00094 -0.00084 2.05525 R22 2.62844 0.00391 0.00268 -0.00378 -0.00109 2.62735 R23 2.05367 -0.00002 0.00004 -0.00016 -0.00012 2.05355 R24 2.63401 0.00272 0.00217 -0.00381 -0.00163 2.63238 R25 2.05395 -0.00011 0.00000 -0.00020 -0.00020 2.05375 R26 2.63572 -0.00065 -0.00074 0.00150 0.00077 2.63649 R27 2.05404 -0.00008 -0.00003 -0.00006 -0.00009 2.05395 R28 2.02295 0.01070 0.00926 -0.01249 -0.00323 2.01972 R29 1.83469 -0.00031 0.00002 -0.00044 -0.00043 1.83427 A1 2.05523 -0.01026 -0.02952 0.04111 0.01175 2.06698 A2 1.89246 0.00844 -0.00118 -0.00136 -0.00155 1.89091 A3 1.83383 -0.00269 0.01837 -0.04743 -0.02964 1.80419 A4 1.91461 -0.00238 -0.00476 -0.02016 -0.02397 1.89064 A5 1.82828 0.00767 0.02149 0.00093 0.02198 1.85026 A6 1.93638 -0.00075 -0.00329 0.02792 0.02475 1.96114 A7 2.21207 -0.02610 -0.05607 0.11722 0.06002 2.27209 A8 2.03714 0.00286 0.03086 -0.09296 -0.06319 1.97395 A9 2.03347 0.02330 0.02502 -0.02143 0.00241 2.03588 A10 2.21464 -0.01654 -0.02134 0.02792 0.00623 2.22087 A11 2.00964 0.01172 0.01545 -0.01996 -0.00486 2.00478 A12 2.05828 0.00483 0.00607 -0.00660 -0.00079 2.05749 A13 2.11195 -0.00226 -0.00352 0.00492 0.00140 2.11335 A14 2.10240 -0.00129 0.00150 -0.01085 -0.00942 2.09298 A15 2.06833 0.00356 0.00218 0.00634 0.00845 2.07678 A16 2.09757 -0.00021 -0.00083 0.00220 0.00136 2.09893 A17 2.08920 -0.00035 0.00038 -0.00274 -0.00238 2.08682 A18 2.09637 0.00056 0.00046 0.00062 0.00107 2.09744 A19 2.08781 0.00078 0.00203 -0.00374 -0.00176 2.08604 A20 2.09732 -0.00040 -0.00109 0.00214 0.00103 2.09835 A21 2.09802 -0.00038 -0.00092 0.00170 0.00077 2.09879 A22 2.09423 0.00025 0.00041 -0.00002 0.00038 2.09461 A23 2.09542 0.00027 -0.00021 0.00156 0.00136 2.09679 A24 2.09352 -0.00052 -0.00021 -0.00154 -0.00174 2.09178 A25 2.11631 -0.00338 -0.00408 0.00367 -0.00039 2.11592 A26 2.05591 0.00266 0.00193 0.00230 0.00422 2.06013 A27 2.11096 0.00073 0.00215 -0.00596 -0.00383 2.10713 A28 2.01500 0.01117 0.02753 -0.06135 -0.03388 1.98112 A29 2.21776 -0.01654 -0.03806 0.08216 0.04399 2.26175 A30 2.05042 0.00537 0.01049 -0.02089 -0.01047 2.03994 A31 2.12534 -0.00321 -0.00704 0.01394 0.00688 2.13222 A32 2.07807 0.00200 0.00361 -0.00569 -0.00207 2.07600 A33 2.07977 0.00121 0.00343 -0.00825 -0.00482 2.07496 A34 2.09283 -0.00073 0.00003 -0.00063 -0.00061 2.09222 A35 2.09166 0.00000 0.00001 -0.00118 -0.00116 2.09050 A36 2.09865 0.00072 -0.00004 0.00182 0.00178 2.10043 A37 2.08182 0.00070 0.00271 -0.00539 -0.00267 2.07914 A38 2.10056 -0.00014 -0.00132 0.00342 0.00209 2.10265 A39 2.10078 -0.00055 -0.00139 0.00201 0.00061 2.10140 A40 2.10539 -0.00044 -0.00215 0.00571 0.00356 2.10896 A41 2.09135 0.00092 0.00111 -0.00017 0.00093 2.09228 A42 2.08645 -0.00048 0.00104 -0.00554 -0.00450 2.08194 A43 2.11048 -0.00169 -0.00402 0.00737 0.00334 2.11382 A44 2.09644 -0.00014 -0.00544 0.01443 0.00896 2.10540 A45 2.07601 0.00183 0.00953 -0.02162 -0.01211 2.06390 A46 1.89073 -0.00127 0.00029 -0.00586 -0.00557 1.88516 D1 -1.11053 -0.00047 0.03752 0.12869 0.16709 -0.94344 D2 1.99546 0.00211 0.03285 0.22689 0.25942 2.25488 D3 1.07515 -0.00433 0.00967 0.13187 0.14193 1.21708 D4 -2.10205 -0.00174 0.00500 0.23006 0.23427 -1.86778 D5 -3.13661 -0.00249 0.01520 0.13864 0.15436 -2.98224 D6 -0.03062 0.00010 0.01053 0.23684 0.24670 0.21608 D7 -1.68216 0.00246 -0.02273 -0.01450 -0.03762 -1.71978 D8 1.45456 0.00232 -0.02705 -0.03560 -0.06323 1.39133 D9 2.42631 0.00109 0.00367 -0.02756 -0.02356 2.40275 D10 -0.72015 0.00095 -0.00066 -0.04866 -0.04918 -0.76933 D11 0.34692 -0.00111 -0.00214 -0.05076 -0.05255 0.29437 D12 -2.79954 -0.00125 -0.00646 -0.07186 -0.07817 -2.87771 D13 0.72642 0.00440 0.01983 0.00888 0.02847 0.75490 D14 2.99263 -0.00431 -0.02120 0.04614 0.02515 3.01779 D15 -1.27895 0.00317 0.00020 0.05143 0.05166 -1.22728 D16 -0.29690 0.00083 0.02563 0.23267 0.25918 -0.03772 D17 2.88388 0.00017 0.01744 0.19081 0.20903 3.09292 D18 2.88023 -0.00139 0.03011 0.13593 0.16525 3.04549 D19 -0.22217 -0.00205 0.02192 0.09407 0.11511 -0.10706 D20 -3.12038 -0.00056 -0.00347 -0.02028 -0.02406 3.13875 D21 -0.01362 -0.00046 0.00380 -0.00615 -0.00270 -0.01632 D22 -0.01894 0.00023 0.00499 0.02237 0.02734 0.00840 D23 3.08782 0.00034 0.01226 0.03651 0.04871 3.13652 D24 3.12906 0.00000 0.00150 0.01785 0.01887 -3.13525 D25 -0.01595 -0.00001 0.00360 0.02136 0.02457 0.00861 D26 0.02295 -0.00006 -0.00565 -0.02090 -0.02647 -0.00353 D27 -3.12207 -0.00008 -0.00355 -0.01740 -0.02078 3.14034 D28 0.00304 -0.00025 -0.00112 -0.00903 -0.01023 -0.00719 D29 3.13416 -0.00003 0.00078 -0.00041 0.00037 3.13452 D30 -3.10438 -0.00026 -0.00825 -0.02256 -0.03105 -3.13544 D31 0.02673 -0.00004 -0.00634 -0.01394 -0.02045 0.00628 D32 0.00952 0.00002 -0.00228 -0.00639 -0.00867 0.00085 D33 3.14103 0.00020 0.00031 0.00486 0.00519 -3.13696 D34 -3.12155 -0.00021 -0.00419 -0.01502 -0.01932 -3.14087 D35 0.00996 -0.00003 -0.00160 -0.00378 -0.00545 0.00451 D36 -0.00561 0.00017 0.00165 0.00790 0.00958 0.00397 D37 3.13346 0.00013 0.00215 0.00996 0.01208 -3.13764 D38 -3.13711 -0.00001 -0.00094 -0.00336 -0.00429 -3.14141 D39 0.00195 -0.00006 -0.00044 -0.00130 -0.00179 0.00017 D40 -0.01095 -0.00010 0.00241 0.00601 0.00834 -0.00260 D41 3.13418 -0.00009 0.00024 0.00237 0.00248 3.13665 D42 3.13317 -0.00005 0.00191 0.00394 0.00584 3.13901 D43 -0.00489 -0.00004 -0.00026 0.00031 -0.00003 -0.00492 D44 3.12376 -0.00006 -0.00123 -0.00544 -0.00578 3.11797 D45 -0.01729 -0.00006 -0.00232 -0.00852 -0.01009 -0.02738 D46 -0.01346 0.00014 0.00318 0.01322 0.01618 0.00272 D47 3.12868 0.00013 0.00209 0.01013 0.01187 3.14054 D48 -3.13158 -0.00004 0.00155 0.00822 0.01045 -3.12113 D49 0.03457 -0.00012 -0.00227 -0.00018 -0.00203 0.03253 D50 0.00506 -0.00017 -0.00270 -0.01334 -0.01594 -0.01087 D51 -3.11198 -0.00025 -0.00652 -0.02175 -0.02842 -3.14040 D52 0.01104 -0.00007 -0.00140 -0.00489 -0.00616 0.00489 D53 -3.14046 -0.00006 -0.00107 -0.00421 -0.00528 3.13744 D54 -3.13110 -0.00006 -0.00032 -0.00180 -0.00185 -3.13295 D55 0.00058 -0.00006 0.00002 -0.00112 -0.00097 -0.00039 D56 0.00014 -0.00005 -0.00096 -0.00351 -0.00454 -0.00440 D57 3.13369 0.00001 0.00050 0.00155 0.00197 3.13567 D58 -3.13150 -0.00004 -0.00129 -0.00418 -0.00540 -3.13690 D59 0.00205 0.00001 0.00016 0.00088 0.00111 0.00316 D60 -0.00838 -0.00001 0.00138 0.00336 0.00467 -0.00371 D61 3.13285 0.00003 0.00231 0.00682 0.00919 -3.14115 D62 3.14126 -0.00006 -0.00007 -0.00171 -0.00185 3.13941 D63 -0.00070 -0.00003 0.00085 0.00176 0.00267 0.00197 D64 0.00573 0.00012 0.00047 0.00527 0.00592 0.01164 D65 3.12305 0.00017 0.00412 0.01407 0.01839 3.14144 D66 -3.13550 0.00008 -0.00045 0.00182 0.00142 -3.13408 D67 -0.01818 0.00013 0.00320 0.01062 0.01390 -0.00428 Item Value Threshold Converged? Maximum Force 0.026103 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 1.215407 0.001800 NO RMS Displacement 0.247710 0.001200 NO Predicted change in Energy=-1.635659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061255 0.169235 0.017448 2 6 0 0.261367 0.088411 1.579439 3 6 0 1.530922 -0.046618 2.397406 4 6 0 2.837518 -0.172781 1.916933 5 6 0 3.918925 -0.286102 2.791432 6 6 0 3.712702 -0.266607 4.169373 7 6 0 2.416143 -0.133893 4.668962 8 6 0 1.341122 -0.027059 3.793682 9 1 0 0.328654 0.071913 4.169097 10 1 0 2.244228 -0.113816 5.741705 11 1 0 4.555915 -0.350595 4.850095 12 1 0 4.923735 -0.389621 2.390974 13 1 0 3.018847 -0.195939 0.860826 14 8 0 -0.792249 0.082591 2.198009 15 6 0 0.842079 1.241860 -0.768083 16 6 0 0.084674 2.392317 -1.051007 17 6 0 0.621353 3.486262 -1.728650 18 6 0 1.945232 3.456983 -2.152343 19 6 0 2.717812 2.329052 -1.885268 20 6 0 2.180081 1.240211 -1.198409 21 1 0 2.809757 0.396106 -1.015915 22 1 0 3.754282 2.293267 -2.210544 23 1 0 2.371886 4.302039 -2.686174 24 1 0 -0.000538 4.354314 -1.930229 25 1 0 -0.955049 2.429133 -0.734032 26 8 0 0.368857 -1.113600 -0.543746 27 1 0 -0.033074 -1.792659 0.021496 28 1 0 -0.999666 0.428188 -0.089424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576830 0.000000 3 C 2.805479 1.516270 0.000000 4 C 3.381221 2.611260 1.397843 0.000000 5 C 4.773252 3.871294 2.432112 1.395361 0.000000 6 C 5.546305 4.329609 2.819295 2.418313 1.393424 7 C 5.222448 3.773279 2.439508 2.784373 2.409697 8 C 3.992059 2.466187 1.409253 2.404709 2.777891 9 H 4.161389 2.590585 2.144385 3.380313 3.862147 10 H 6.132912 4.614878 3.420184 3.870963 3.396823 11 H 6.620172 5.416001 3.906235 3.404108 2.155925 12 H 5.439638 4.756552 3.410114 2.150357 1.086612 13 H 3.097094 2.863731 2.144130 1.071810 2.132020 14 O 2.343250 1.221789 2.335289 3.649579 4.762693 15 C 1.541839 2.679278 3.486403 3.632120 4.946898 16 C 2.466625 3.501206 4.464481 4.792342 6.053077 17 C 3.790150 4.755884 5.507532 5.620521 6.748026 18 C 4.366538 5.301781 5.757352 5.525429 6.507462 19 C 3.916942 4.801957 5.039228 4.553046 5.491195 20 C 2.667344 3.567148 3.873916 3.483407 4.612162 21 H 2.945094 3.650320 3.671810 2.987641 4.023873 22 H 4.807693 5.605873 5.625975 4.894681 5.630276 23 H 5.452399 6.356446 6.742465 6.436569 7.310851 24 H 4.616508 5.530306 6.359402 6.584056 7.693486 25 H 2.589350 3.508674 4.702691 5.308591 6.599775 26 O 1.433606 2.442192 3.337547 3.610314 4.940764 27 H 1.964165 2.460144 3.337618 3.802234 5.055745 28 H 1.097283 2.119140 3.579615 4.371569 5.744744 6 7 8 9 10 6 C 0.000000 7 C 1.395804 0.000000 8 C 2.413072 1.390395 0.000000 9 H 3.400937 2.156346 1.084354 0.000000 10 H 2.156847 1.086617 2.148935 2.485360 0.000000 11 H 1.086943 2.158331 3.399350 4.302558 2.488962 12 H 2.155096 3.397447 3.864474 4.948687 4.299213 13 H 3.381259 3.856034 3.383035 4.272416 4.942647 14 O 4.929787 4.055398 2.666359 2.267538 4.670819 15 C 5.907150 5.825104 4.761187 5.099816 6.795677 16 C 6.890923 6.673494 5.559051 5.717804 7.555482 17 C 7.643765 7.566785 6.584652 6.821061 8.449882 18 C 7.546732 7.723105 6.917999 7.350689 8.669256 19 C 6.662276 7.008212 6.300556 6.888983 8.022631 20 C 5.782085 6.030749 5.218314 5.796794 7.071258 21 H 5.304876 5.723081 5.046601 5.757198 6.800388 22 H 6.874447 7.416827 6.874444 7.574243 8.444677 23 H 8.346786 8.589382 7.860795 8.310446 9.515526 24 H 8.505657 8.338685 7.332096 7.459833 9.157605 25 H 7.286858 6.864866 5.639634 5.589728 7.657489 26 O 5.840564 5.685378 4.575932 4.859830 6.635019 27 H 5.793493 5.509003 4.385790 4.561806 6.381647 28 H 6.389562 5.884380 4.556869 4.475083 6.694676 11 12 13 14 15 11 H 0.000000 12 H 2.486784 0.000000 13 H 4.277939 2.451013 0.000000 14 O 5.985321 5.738701 4.048467 0.000000 15 C 6.920435 5.413066 3.075537 3.579474 0.000000 16 C 7.895478 6.557661 4.354715 4.081658 1.406151 17 C 8.572173 7.106635 5.100193 5.385341 2.451275 18 C 8.387339 6.656544 4.855479 6.148649 2.835471 19 C 7.478252 5.526620 3.742624 5.834403 2.438947 20 C 6.690266 4.802880 2.646980 4.659451 1.405501 21 H 6.165769 4.085727 1.978988 4.837566 2.156033 22 H 7.581902 5.453391 4.021234 6.707709 3.415710 23 H 9.122080 7.368924 5.764684 7.188236 3.922255 24 H 9.427101 8.088645 6.132819 5.993060 3.427529 25 H 8.323467 7.229879 5.022592 3.758939 2.154170 26 O 6.870746 5.466593 3.136458 3.208778 2.412977 27 H 6.815698 5.670353 3.545167 2.971552 3.255401 28 H 7.474613 6.473628 4.176237 2.322673 2.124773 16 17 18 19 20 16 C 0.000000 17 C 1.394253 0.000000 18 C 2.410007 1.390334 0.000000 19 C 2.762863 2.399751 1.392995 0.000000 20 C 2.395789 2.784876 2.424711 1.395172 0.000000 21 H 3.378190 3.853072 3.377549 2.121440 1.068788 22 H 3.849722 3.386843 2.151810 1.086902 2.147429 23 H 3.398845 2.155623 1.086797 2.157265 3.409550 24 H 2.151679 1.086690 2.154196 3.390152 3.871472 25 H 1.087591 2.142856 3.388173 3.850360 3.385000 26 O 3.553805 4.756730 5.095368 4.378256 3.041306 27 H 4.321823 5.599848 6.016479 5.309579 3.947724 28 H 2.440950 3.829697 4.701240 4.545105 3.464104 21 22 23 24 25 21 H 0.000000 22 H 2.432793 0.000000 23 H 4.270575 2.484434 0.000000 24 H 4.939750 4.292455 2.490498 0.000000 25 H 4.287940 4.937241 4.288022 2.459329 0.000000 26 O 2.908634 5.083902 6.158837 5.653041 3.786805 27 H 3.734783 6.001738 7.089475 6.449462 4.386843 28 H 3.920602 5.529709 5.754754 4.449863 2.102687 26 27 28 26 O 0.000000 27 H 0.970653 0.000000 28 H 2.111012 2.424617 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773169 1.474016 0.553259 2 6 0 0.665358 1.401159 -0.088398 3 6 0 1.694533 0.288056 -0.058835 4 6 0 1.594862 -0.938988 0.603279 5 6 0 2.625773 -1.877249 0.540679 6 6 0 3.777237 -1.607183 -0.196088 7 6 0 3.892678 -0.390587 -0.870501 8 6 0 2.865265 0.543608 -0.800504 9 1 0 2.944665 1.494234 -1.316091 10 1 0 4.784632 -0.171098 -1.451000 11 1 0 4.578118 -2.340218 -0.248004 12 1 0 2.525020 -2.820658 1.070351 13 1 0 0.720686 -1.165459 1.180604 14 8 0 0.995263 2.437864 -0.644432 15 6 0 -1.779415 0.351815 0.228603 16 6 0 -2.691768 0.692646 -0.785649 17 6 0 -3.662593 -0.198508 -1.240934 18 6 0 -3.752479 -1.468965 -0.683359 19 6 0 -2.860939 -1.832166 0.323456 20 6 0 -1.884566 -0.941074 0.769725 21 1 0 -1.222151 -1.262717 1.544362 22 1 0 -2.919962 -2.822405 0.767641 23 1 0 -4.509031 -2.169422 -1.027041 24 1 0 -4.350764 0.107133 -2.024451 25 1 0 -2.641099 1.685158 -1.227469 26 8 0 -0.628478 1.551559 1.977435 27 1 0 0.086407 2.178409 2.172798 28 1 0 -1.195474 2.392188 0.125886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8986483 0.3353172 0.2886870 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 994.6817054896 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.017065 0.012077 0.010073 Ang= 2.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.131456401 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0095 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 0.030613274 -0.002935327 -0.004367118 2 6 -0.003787128 0.004789038 -0.000013235 3 6 -0.003089092 0.002209723 -0.000989232 4 6 -0.000625233 -0.001361105 -0.000629767 5 6 0.000200175 0.000003484 -0.000687947 6 6 0.001442645 0.000165854 -0.000033075 7 6 -0.001533470 0.000129029 -0.000139702 8 6 -0.000904940 -0.000340177 0.001263970 9 1 0.000627999 0.000054647 0.000061471 10 1 -0.000232587 -0.000016279 -0.000033249 11 1 0.000029418 -0.000064991 -0.000138541 12 1 -0.000184994 0.000021172 -0.000183278 13 1 0.001162517 -0.000843293 -0.007256904 14 8 -0.008180408 -0.000194626 0.001490713 15 6 -0.012391796 0.010327080 0.006734191 16 6 0.000157000 0.001393177 -0.000677305 17 6 -0.002706044 0.000279983 0.000746059 18 6 0.001575960 0.001335900 -0.000992493 19 6 0.001042823 -0.001247401 0.000392598 20 6 -0.009268288 0.000065651 0.001422125 21 1 0.005141537 -0.010965143 0.000451996 22 1 -0.000016316 -0.000541588 0.000129330 23 1 0.000129770 -0.000162576 -0.000011856 24 1 -0.000150378 0.000022530 0.000079579 25 1 0.000075302 0.000381096 -0.000276443 26 8 0.002399212 0.002980619 0.001815082 27 1 -0.002174344 -0.000240969 -0.000544307 28 1 0.000647389 -0.005245507 0.002387340 ------------------------------------------------------------------- Cartesian Forces: Max 0.030613274 RMS 0.004588066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023041350 RMS 0.004234351 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.04D-03 DEPred=-1.64D-02 R=-3.69D-01 Trust test=-3.69D-01 RLast= 6.73D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.09032296 RMS(Int)= 0.00103945 Iteration 2 RMS(Cart)= 0.00314728 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97978 -0.00935 0.00000 -0.02030 -0.02030 2.95948 R2 2.91365 -0.01177 0.00000 -0.02554 -0.02554 2.88811 R3 2.70912 -0.00290 0.00000 -0.00629 -0.00629 2.70283 R4 2.07356 -0.00210 0.00000 -0.00455 -0.00455 2.06901 R5 2.86533 -0.00733 0.00000 -0.01591 -0.01591 2.84943 R6 2.30885 0.00781 0.00000 0.01695 0.01695 2.32579 R7 2.64154 0.00231 0.00000 0.00500 0.00501 2.64655 R8 2.66310 -0.00024 0.00000 -0.00052 -0.00052 2.66258 R9 2.63685 -0.00065 0.00000 -0.00141 -0.00141 2.63544 R10 2.02543 0.00736 0.00000 0.01598 0.01598 2.04141 R11 2.63319 0.00131 0.00000 0.00284 0.00284 2.63603 R12 2.05340 -0.00011 0.00000 -0.00023 -0.00023 2.05317 R13 2.63769 0.00284 0.00000 0.00616 0.00616 2.64384 R14 2.05402 -0.00006 0.00000 -0.00013 -0.00013 2.05390 R15 2.62747 -0.00035 0.00000 -0.00077 -0.00077 2.62670 R16 2.05341 0.00001 0.00000 0.00001 0.00001 2.05342 R17 2.04913 -0.00056 0.00000 -0.00121 -0.00121 2.04792 R18 2.65724 0.00066 0.00000 0.00143 0.00144 2.65868 R19 2.65601 -0.00571 0.00000 -0.01239 -0.01238 2.64363 R20 2.63476 0.00013 0.00000 0.00028 0.00028 2.63504 R21 2.05525 -0.00014 0.00000 -0.00030 -0.00030 2.05494 R22 2.62735 0.00398 0.00000 0.00864 0.00864 2.63599 R23 2.05355 0.00009 0.00000 0.00019 0.00019 2.05374 R24 2.63238 0.00273 0.00000 0.00592 0.00591 2.63829 R25 2.05375 -0.00007 0.00000 -0.00015 -0.00015 2.05360 R26 2.63649 -0.00059 0.00000 -0.00129 -0.00129 2.63520 R27 2.05395 -0.00004 0.00000 -0.00008 -0.00008 2.05387 R28 2.01972 0.01177 0.00000 0.02554 0.02554 2.04525 R29 1.83427 0.00075 0.00000 0.00163 0.00163 1.83590 A1 2.06698 -0.00123 0.00000 -0.00266 -0.00266 2.06431 A2 1.89091 0.00262 0.00000 0.00569 0.00570 1.89661 A3 1.80419 -0.00307 0.00000 -0.00666 -0.00666 1.79753 A4 1.89064 -0.00022 0.00000 -0.00048 -0.00048 1.89016 A5 1.85026 0.00278 0.00000 0.00603 0.00602 1.85628 A6 1.96114 -0.00112 0.00000 -0.00242 -0.00241 1.95872 A7 2.27209 -0.02304 0.00000 -0.05000 -0.05000 2.22209 A8 1.97395 0.00829 0.00000 0.01800 0.01800 1.99195 A9 2.03588 0.01469 0.00000 0.03187 0.03187 2.06775 A10 2.22087 -0.01265 0.00000 -0.02744 -0.02744 2.19343 A11 2.00478 0.00901 0.00000 0.01954 0.01954 2.02432 A12 2.05749 0.00365 0.00000 0.00791 0.00791 2.06540 A13 2.11335 -0.00186 0.00000 -0.00404 -0.00404 2.10931 A14 2.09298 0.00092 0.00000 0.00199 0.00199 2.09497 A15 2.07678 0.00094 0.00000 0.00205 0.00205 2.07883 A16 2.09893 -0.00045 0.00000 -0.00099 -0.00099 2.09794 A17 2.08682 -0.00002 0.00000 -0.00003 -0.00003 2.08679 A18 2.09744 0.00047 0.00000 0.00102 0.00102 2.09846 A19 2.08604 0.00087 0.00000 0.00189 0.00188 2.08793 A20 2.09835 -0.00056 0.00000 -0.00123 -0.00122 2.09713 A21 2.09879 -0.00030 0.00000 -0.00066 -0.00066 2.09813 A22 2.09461 0.00035 0.00000 0.00077 0.00077 2.09538 A23 2.09679 0.00006 0.00000 0.00014 0.00014 2.09693 A24 2.09178 -0.00042 0.00000 -0.00091 -0.00091 2.09088 A25 2.11592 -0.00255 0.00000 -0.00553 -0.00553 2.11039 A26 2.06013 0.00155 0.00000 0.00337 0.00337 2.06350 A27 2.10713 0.00100 0.00000 0.00216 0.00216 2.10929 A28 1.98112 0.01560 0.00000 0.03385 0.03385 2.01497 A29 2.26175 -0.02095 0.00000 -0.04545 -0.04546 2.21629 A30 2.03994 0.00537 0.00000 0.01165 0.01166 2.05160 A31 2.13222 -0.00301 0.00000 -0.00652 -0.00651 2.12571 A32 2.07600 0.00197 0.00000 0.00426 0.00426 2.08026 A33 2.07496 0.00104 0.00000 0.00226 0.00226 2.07721 A34 2.09222 -0.00088 0.00000 -0.00191 -0.00191 2.09031 A35 2.09050 0.00030 0.00000 0.00064 0.00064 2.09114 A36 2.10043 0.00059 0.00000 0.00127 0.00127 2.10170 A37 2.07914 0.00035 0.00000 0.00076 0.00075 2.07989 A38 2.10265 0.00002 0.00000 0.00005 0.00006 2.10270 A39 2.10140 -0.00037 0.00000 -0.00081 -0.00081 2.10059 A40 2.10896 -0.00064 0.00000 -0.00139 -0.00140 2.10756 A41 2.09228 0.00088 0.00000 0.00191 0.00192 2.09420 A42 2.08194 -0.00024 0.00000 -0.00053 -0.00052 2.08142 A43 2.11382 -0.00119 0.00000 -0.00258 -0.00258 2.11124 A44 2.10540 -0.00084 0.00000 -0.00181 -0.00181 2.10359 A45 2.06390 0.00201 0.00000 0.00437 0.00437 2.06826 A46 1.88516 -0.00052 0.00000 -0.00113 -0.00113 1.88403 D1 -0.94344 -0.00156 0.00000 -0.00339 -0.00337 -0.94682 D2 2.25488 -0.00091 0.00000 -0.00199 -0.00199 2.25289 D3 1.21708 -0.00051 0.00000 -0.00110 -0.00109 1.21599 D4 -1.86778 0.00014 0.00000 0.00030 0.00030 -1.86748 D5 -2.98224 -0.00216 0.00000 -0.00469 -0.00469 -2.98693 D6 0.21608 -0.00152 0.00000 -0.00329 -0.00331 0.21277 D7 -1.71978 0.00341 0.00000 0.00740 0.00742 -1.71236 D8 1.39133 0.00449 0.00000 0.00975 0.00974 1.40107 D9 2.40275 0.00095 0.00000 0.00206 0.00207 2.40482 D10 -0.76933 0.00203 0.00000 0.00440 0.00439 -0.76493 D11 0.29437 0.00084 0.00000 0.00181 0.00182 0.29619 D12 -2.87771 0.00192 0.00000 0.00416 0.00414 -2.87356 D13 0.75490 0.00026 0.00000 0.00056 0.00056 0.75546 D14 3.01779 0.00040 0.00000 0.00086 0.00086 3.01865 D15 -1.22728 0.00302 0.00000 0.00655 0.00654 -1.22074 D16 -0.03772 -0.00120 0.00000 -0.00260 -0.00258 -0.04030 D17 3.09292 -0.00054 0.00000 -0.00117 -0.00116 3.09176 D18 3.04549 -0.00208 0.00000 -0.00452 -0.00453 3.04096 D19 -0.10706 -0.00143 0.00000 -0.00309 -0.00311 -0.11017 D20 3.13875 0.00024 0.00000 0.00053 0.00052 3.13926 D21 -0.01632 0.00005 0.00000 0.00011 0.00010 -0.01622 D22 0.00840 -0.00046 0.00000 -0.00099 -0.00099 0.00741 D23 3.13652 -0.00065 0.00000 -0.00141 -0.00141 3.13511 D24 -3.13525 -0.00003 0.00000 -0.00008 -0.00010 -3.13535 D25 0.00861 -0.00025 0.00000 -0.00055 -0.00057 0.00805 D26 -0.00353 0.00044 0.00000 0.00096 0.00097 -0.00256 D27 3.14034 0.00023 0.00000 0.00049 0.00050 3.14084 D28 -0.00719 0.00017 0.00000 0.00037 0.00036 -0.00683 D29 3.13452 0.00007 0.00000 0.00015 0.00015 3.13468 D30 -3.13544 0.00036 0.00000 0.00079 0.00078 -3.13466 D31 0.00628 0.00026 0.00000 0.00057 0.00057 0.00685 D32 0.00085 0.00018 0.00000 0.00038 0.00039 0.00123 D33 -3.13696 -0.00005 0.00000 -0.00011 -0.00011 -3.13707 D34 -3.14087 0.00028 0.00000 0.00060 0.00060 -3.14027 D35 0.00451 0.00005 0.00000 0.00010 0.00010 0.00461 D36 0.00397 -0.00018 0.00000 -0.00040 -0.00039 0.00358 D37 -3.13764 -0.00017 0.00000 -0.00038 -0.00038 -3.13802 D38 -3.14141 0.00005 0.00000 0.00010 0.00010 -3.14131 D39 0.00017 0.00005 0.00000 0.00012 0.00012 0.00028 D40 -0.00260 -0.00013 0.00000 -0.00029 -0.00029 -0.00289 D41 3.13665 0.00009 0.00000 0.00020 0.00020 3.13685 D42 3.13901 -0.00014 0.00000 -0.00030 -0.00030 3.13870 D43 -0.00492 0.00008 0.00000 0.00018 0.00018 -0.00474 D44 3.11797 -0.00026 0.00000 -0.00056 -0.00050 3.11748 D45 -0.02738 0.00006 0.00000 0.00014 0.00019 -0.02719 D46 0.00272 -0.00066 0.00000 -0.00144 -0.00146 0.00126 D47 3.14054 -0.00034 0.00000 -0.00075 -0.00077 3.13977 D48 -3.12113 -0.00063 0.00000 -0.00137 -0.00133 -3.12246 D49 0.03253 0.00050 0.00000 0.00109 0.00111 0.03365 D50 -0.01087 0.00061 0.00000 0.00132 0.00133 -0.00955 D51 -3.14040 0.00174 0.00000 0.00378 0.00377 -3.13662 D52 0.00489 0.00025 0.00000 0.00054 0.00054 0.00543 D53 3.13744 0.00025 0.00000 0.00054 0.00054 3.13798 D54 -3.13295 -0.00008 0.00000 -0.00016 -0.00014 -3.13309 D55 -0.00039 -0.00007 0.00000 -0.00016 -0.00015 -0.00054 D56 -0.00440 0.00025 0.00000 0.00055 0.00054 -0.00386 D57 3.13567 -0.00013 0.00000 -0.00028 -0.00029 3.13537 D58 -3.13690 0.00025 0.00000 0.00055 0.00055 -3.13635 D59 0.00316 -0.00013 0.00000 -0.00028 -0.00028 0.00288 D60 -0.00371 -0.00030 0.00000 -0.00064 -0.00065 -0.00436 D61 -3.14115 -0.00066 0.00000 -0.00142 -0.00142 3.14061 D62 3.13941 0.00009 0.00000 0.00018 0.00018 3.13959 D63 0.00197 -0.00027 0.00000 -0.00060 -0.00059 0.00138 D64 0.01164 -0.00017 0.00000 -0.00036 -0.00035 0.01129 D65 3.14144 -0.00129 0.00000 -0.00280 -0.00279 3.13866 D66 -3.13408 0.00019 0.00000 0.00042 0.00042 -3.13366 D67 -0.00428 -0.00093 0.00000 -0.00202 -0.00202 -0.00629 Item Value Threshold Converged? Maximum Force 0.023041 0.000450 NO RMS Force 0.004234 0.000300 NO Maximum Displacement 0.348422 0.001800 NO RMS Displacement 0.092406 0.001200 NO Predicted change in Energy=-1.790798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048048 0.147086 0.027607 2 6 0 0.195681 0.072017 1.584912 3 6 0 1.473953 -0.031258 2.377992 4 6 0 2.763679 -0.123755 1.840006 5 6 0 3.880461 -0.212388 2.670607 6 6 0 3.726523 -0.201805 4.056973 7 6 0 2.445138 -0.103251 4.609889 8 6 0 1.333221 -0.020799 3.779884 9 1 0 0.334487 0.051552 4.194284 10 1 0 2.315792 -0.090911 5.688715 11 1 0 4.597721 -0.266685 4.703581 12 1 0 4.870905 -0.289797 2.230734 13 1 0 2.902803 -0.140083 0.768861 14 8 0 -0.875089 0.038412 2.190789 15 6 0 0.820459 1.232516 -0.721385 16 6 0 0.083071 2.386852 -1.042596 17 6 0 0.664282 3.470692 -1.699744 18 6 0 2.010841 3.420874 -2.060385 19 6 0 2.756564 2.281978 -1.750581 20 6 0 2.171196 1.205748 -1.084494 21 1 0 2.782417 0.339952 -0.864984 22 1 0 3.806548 2.228576 -2.026167 23 1 0 2.474076 4.256604 -2.577996 24 1 0 0.063557 4.345220 -1.935211 25 1 0 -0.969600 2.435476 -0.774228 26 8 0 0.404320 -1.121919 -0.527725 27 1 0 -0.000114 -1.813407 0.021934 28 1 0 -1.014172 0.375098 -0.108218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566087 0.000000 3 C 2.754872 1.507853 0.000000 4 C 3.276095 2.588053 1.400492 0.000000 5 C 4.669268 3.851912 2.430991 1.394617 0.000000 6 C 5.467055 4.318901 2.814629 2.418285 1.394926 7 C 5.177453 3.773760 2.435108 2.788214 2.415135 8 C 3.969816 2.473967 1.408977 2.412454 2.784894 9 H 4.177604 2.613142 2.145730 3.387378 3.868487 10 H 6.103069 4.621971 3.416598 3.874822 3.401754 11 H 6.537237 5.405440 3.901502 3.403557 2.156477 12 H 5.320205 4.733467 3.409957 2.149567 1.086489 13 H 2.963368 2.835390 2.154706 1.080266 2.139552 14 O 2.354431 1.230757 2.357519 3.659232 4.786270 15 C 1.528322 2.656335 3.410325 3.489456 4.791344 16 C 2.482562 3.503561 4.413868 4.668855 5.913045 17 C 3.796030 4.749689 5.435729 5.464188 6.558114 18 C 4.350857 5.272366 5.648420 5.323929 6.251269 19 C 3.880177 4.750533 4.903189 4.322028 5.199222 20 C 2.620170 3.509093 3.742344 3.266698 4.362738 21 H 2.882826 3.572812 3.516642 2.744513 3.743152 22 H 4.762028 5.543375 5.472153 4.644172 5.293718 23 H 5.437179 6.327058 6.629315 6.228175 7.035456 24 H 4.634353 5.537959 6.304482 6.443188 7.520247 25 H 2.629691 3.536857 4.689586 5.226974 6.511618 26 O 1.430278 2.435620 3.282810 3.488417 4.810419 27 H 1.961093 2.456839 3.301505 3.714682 4.963627 28 H 1.094874 2.102924 3.540781 4.279789 5.659014 6 7 8 9 10 6 C 0.000000 7 C 1.399062 0.000000 8 C 2.416078 1.389988 0.000000 9 H 3.404255 2.156743 1.083712 0.000000 10 H 2.159871 1.086623 2.148022 2.485797 0.000000 11 H 1.086875 2.160811 3.401564 4.305325 2.491704 12 H 2.156966 3.402870 3.871360 4.954910 4.304160 13 H 3.390281 3.868373 3.397657 4.285615 4.954995 14 O 4.971436 4.110477 2.721280 2.340351 4.736447 15 C 5.773663 5.731173 4.700548 5.078844 6.713931 16 C 6.780965 6.612909 5.533170 5.739490 7.512317 17 C 7.483604 7.466993 6.531792 6.821939 8.366709 18 C 7.313647 7.556495 6.812710 7.299546 8.513177 19 C 6.390437 6.800139 6.157494 6.795784 7.820999 20 C 5.552921 5.849318 5.086137 5.707116 6.897724 21 H 5.040883 5.503128 4.879048 5.627764 6.584403 22 H 6.551163 7.164363 6.699795 7.449071 8.192788 23 H 8.091282 8.406834 7.747281 8.253732 9.341545 24 H 8.366542 8.264330 7.303183 7.488638 9.103629 25 H 7.235283 6.862528 5.663586 5.663025 7.677634 26 O 5.736122 5.621183 4.542115 4.866136 6.584894 27 H 5.724214 5.472954 4.371889 4.582416 6.359468 28 H 6.336862 5.869938 4.558983 4.520518 6.701511 11 12 13 14 15 11 H 0.000000 12 H 2.487999 0.000000 13 H 4.286117 2.456198 0.000000 14 O 6.029831 5.755498 4.040570 0.000000 15 C 6.778316 5.238182 2.905343 3.575126 0.000000 16 C 7.774437 6.387683 4.197341 4.109503 1.406915 17 C 8.393003 6.876453 4.913521 5.411695 2.447653 18 C 8.126578 6.353168 4.634722 6.151594 2.828222 19 C 7.179259 5.189926 3.497907 5.810067 2.430867 20 C 6.446541 4.529439 2.404461 4.622770 1.398948 21 H 5.888315 3.787061 1.707154 4.775565 2.160224 22 H 7.220927 5.059275 3.773524 6.670626 3.407538 23 H 8.831273 7.038354 5.542212 7.193841 3.914915 24 H 9.268326 7.870773 5.957455 6.037675 3.425668 25 H 8.264571 7.111146 4.900014 3.813944 2.157363 26 O 6.758890 5.315251 2.981200 3.220803 2.398758 27 H 6.741681 5.561205 3.432906 2.983077 3.240912 28 H 7.420151 6.367645 4.046897 2.327688 2.115895 16 17 18 19 20 16 C 0.000000 17 C 1.394403 0.000000 18 C 2.412756 1.394906 0.000000 19 C 2.767635 2.406921 1.396125 0.000000 20 C 2.399381 2.789139 2.425874 1.394489 0.000000 21 H 3.392317 3.871027 3.393581 2.134576 1.082302 22 H 3.854445 3.394590 2.155762 1.086861 2.146462 23 H 3.401519 2.159708 1.086717 2.159529 3.410280 24 H 2.152289 1.086791 2.159166 3.397550 3.875842 25 H 1.087429 2.144254 3.392380 3.855013 3.387196 26 O 3.560866 4.746924 5.056375 4.314504 2.974874 27 H 4.333857 5.597080 5.981446 5.245308 3.879957 28 H 2.474704 3.864307 4.715762 4.533431 3.433608 21 22 23 24 25 21 H 0.000000 22 H 2.442149 0.000000 23 H 4.285982 2.488553 0.000000 24 H 4.957798 4.300982 2.496323 0.000000 25 H 4.298498 4.941837 4.292901 2.462198 0.000000 26 O 2.811789 5.004628 6.116863 5.655683 3.821450 27 H 3.628506 5.918025 7.051687 6.462442 4.430212 28 H 3.871436 5.509379 5.773541 4.501253 2.165805 26 27 28 26 O 0.000000 27 H 0.971518 0.000000 28 H 2.104558 2.415535 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749944 1.497627 0.547339 2 6 0 0.670627 1.456843 -0.110648 3 6 0 1.659975 0.319364 -0.079804 4 6 0 1.486149 -0.896229 0.593617 5 6 0 2.469871 -1.883916 0.552130 6 6 0 3.643650 -1.675291 -0.172120 7 6 0 3.829421 -0.468818 -0.855705 8 6 0 2.849947 0.516285 -0.808094 9 1 0 2.982309 1.457274 -1.329105 10 1 0 4.739098 -0.298757 -1.425193 11 1 0 4.407969 -2.447218 -0.207385 12 1 0 2.315935 -2.816659 1.087624 13 1 0 0.586881 -1.073885 1.165221 14 8 0 1.003273 2.509223 -0.655264 15 6 0 -1.737670 0.382055 0.207242 16 6 0 -2.680387 0.692486 -0.789916 17 6 0 -3.624942 -0.237372 -1.222975 18 6 0 -3.652088 -1.511937 -0.656837 19 6 0 -2.724599 -1.835764 0.335164 20 6 0 -1.776479 -0.903996 0.756443 21 1 0 -1.076631 -1.192845 1.529848 22 1 0 -2.734335 -2.824657 0.786009 23 1 0 -4.386952 -2.243710 -0.981546 24 1 0 -4.340554 0.037978 -1.993167 25 1 0 -2.675331 1.685112 -1.233956 26 8 0 -0.595094 1.542454 1.968503 27 1 0 0.114614 2.173746 2.172542 28 1 0 -1.179623 2.422180 0.148180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8821257 0.3517554 0.2982184 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.2309712357 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005076 -0.000382 0.002048 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.134071282 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 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 0.019865844 -0.001166254 -0.002183159 2 6 -0.011197890 0.003509088 0.005257269 3 6 -0.003003267 0.001739208 -0.000722106 4 6 -0.000115161 -0.002640991 -0.002913370 5 6 -0.000294228 0.000043713 0.000656872 6 6 -0.000619219 0.000401628 -0.000039562 7 6 0.000728786 -0.000057524 -0.000310402 8 6 -0.000086847 -0.000402806 -0.000494560 9 1 -0.000395861 0.000120540 0.000001206 10 1 0.000038964 -0.000064077 -0.000004877 11 1 -0.000063852 -0.000050084 0.000005967 12 1 0.000014838 -0.000026040 0.000026349 13 1 0.000001708 -0.002042732 0.004439225 14 8 0.006315180 0.000172569 -0.003284571 15 6 -0.010699640 0.009671157 0.005794848 16 6 0.001011033 0.000073151 -0.000080507 17 6 0.000637116 -0.000493719 0.000009484 18 6 -0.000051506 -0.000660863 0.000533188 19 6 0.000326819 0.001103983 -0.000666951 20 6 -0.000394840 -0.003189020 -0.002399178 21 1 -0.001463935 -0.001317420 -0.005154900 22 1 -0.000027592 -0.000052671 -0.000111200 23 1 0.000056334 -0.000127351 0.000041497 24 1 0.000073767 -0.000055955 0.000022940 25 1 -0.000035930 -0.000231242 0.000000805 26 8 0.002667125 0.000037802 0.001851571 27 1 -0.001640600 0.000154602 -0.001178920 28 1 -0.001647146 -0.004448691 0.000903041 ------------------------------------------------------------------- Cartesian Forces: Max 0.019865844 RMS 0.003452768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011666681 RMS 0.002664310 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 2 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85377. Iteration 1 RMS(Cart)= 0.20919940 RMS(Int)= 0.01316909 Iteration 2 RMS(Cart)= 0.03296455 RMS(Int)= 0.00024204 Iteration 3 RMS(Cart)= 0.00064984 RMS(Int)= 0.00003935 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95948 0.00176 0.01540 0.00000 0.01540 2.97488 R2 2.88811 -0.00102 0.00734 0.00000 0.00734 2.89545 R3 2.70283 -0.00017 0.00569 0.00000 0.00569 2.70853 R4 2.06901 0.00056 0.01040 0.00000 0.01040 2.07942 R5 2.84943 -0.00267 0.01242 0.00000 0.01242 2.86185 R6 2.32579 -0.00712 -0.02066 0.00000 -0.02066 2.30514 R7 2.64655 -0.00030 0.00183 0.00000 0.00183 2.64838 R8 2.66258 -0.00020 -0.00359 0.00000 -0.00360 2.65898 R9 2.63544 0.00019 0.00193 0.00000 0.00193 2.63738 R10 2.04141 -0.00437 -0.00983 0.00000 -0.00983 2.03158 R11 2.63603 -0.00060 -0.00220 0.00000 -0.00219 2.63384 R12 2.05317 0.00000 0.00007 0.00000 0.00007 2.05323 R13 2.64384 -0.00124 -0.00481 0.00000 -0.00480 2.63904 R14 2.05390 -0.00004 -0.00022 0.00000 -0.00022 2.05368 R15 2.62670 -0.00016 0.00109 0.00000 0.00109 2.62778 R16 2.05342 -0.00001 -0.00009 0.00000 -0.00009 2.05333 R17 2.04792 0.00037 0.00234 0.00000 0.00234 2.05026 R18 2.65868 -0.00110 -0.00895 0.00000 -0.00896 2.64973 R19 2.64363 0.00091 0.00899 0.00000 0.00899 2.65261 R20 2.63504 -0.00010 0.00118 0.00000 0.00118 2.63622 R21 2.05494 0.00002 0.00098 0.00000 0.00098 2.05592 R22 2.63599 -0.00032 -0.00644 0.00000 -0.00644 2.62955 R23 2.05374 -0.00009 -0.00006 0.00000 -0.00006 2.05368 R24 2.63829 -0.00114 -0.00366 0.00000 -0.00366 2.63464 R25 2.05360 -0.00009 0.00030 0.00000 0.00030 2.05390 R26 2.63520 0.00038 0.00045 0.00000 0.00045 2.63565 R27 2.05387 0.00000 0.00014 0.00000 0.00014 2.05401 R28 2.04525 -0.00082 -0.01905 0.00000 -0.01905 2.02621 R29 1.83590 -0.00009 -0.00103 0.00000 -0.00103 1.83487 A1 2.06431 0.01167 -0.00776 0.00000 -0.00776 2.05656 A2 1.89661 0.00004 -0.00354 0.00000 -0.00354 1.89307 A3 1.79753 -0.00765 0.03099 0.00000 0.03099 1.82852 A4 1.89016 -0.00241 0.02088 0.00000 0.02087 1.91103 A5 1.85628 -0.00268 -0.02391 0.00000 -0.02392 1.83236 A6 1.95872 0.00079 -0.01907 0.00000 -0.01908 1.93964 A7 2.22209 0.01074 -0.00855 0.00000 -0.00840 2.21369 A8 1.99195 -0.00486 0.03858 0.00000 0.03873 2.03068 A9 2.06775 -0.00590 -0.02927 0.00000 -0.02913 2.03863 A10 2.19343 0.00478 0.01811 0.00000 0.01816 2.21159 A11 2.02432 -0.00408 -0.01254 0.00000 -0.01249 2.01183 A12 2.06540 -0.00068 -0.00608 0.00000 -0.00605 2.05935 A13 2.10931 -0.00013 0.00225 0.00000 0.00226 2.11156 A14 2.09497 0.00080 0.00634 0.00000 0.00636 2.10132 A15 2.07883 -0.00068 -0.00896 0.00000 -0.00895 2.06987 A16 2.09794 0.00042 -0.00032 0.00000 -0.00031 2.09763 A17 2.08679 -0.00018 0.00206 0.00000 0.00206 2.08885 A18 2.09846 -0.00024 -0.00178 0.00000 -0.00178 2.09668 A19 2.08793 -0.00016 -0.00010 0.00000 -0.00009 2.08783 A20 2.09713 0.00012 0.00016 0.00000 0.00016 2.09729 A21 2.09813 0.00004 -0.00010 0.00000 -0.00009 2.09803 A22 2.09538 -0.00009 -0.00098 0.00000 -0.00097 2.09440 A23 2.09693 0.00000 -0.00128 0.00000 -0.00129 2.09564 A24 2.09088 0.00009 0.00226 0.00000 0.00226 2.09314 A25 2.11039 0.00065 0.00505 0.00000 0.00505 2.11544 A26 2.06350 -0.00048 -0.00648 0.00000 -0.00648 2.05703 A27 2.10929 -0.00017 0.00143 0.00000 0.00143 2.11072 A28 2.01497 0.00215 0.00003 0.00000 0.00004 2.01500 A29 2.21629 -0.00190 0.00125 0.00000 0.00126 2.21756 A30 2.05160 -0.00019 -0.00101 0.00000 -0.00101 2.05060 A31 2.12571 -0.00024 -0.00032 0.00000 -0.00032 2.12540 A32 2.08026 -0.00010 -0.00187 0.00000 -0.00187 2.07839 A33 2.07721 0.00034 0.00219 0.00000 0.00219 2.07940 A34 2.09031 0.00049 0.00216 0.00000 0.00216 2.09246 A35 2.09114 -0.00022 0.00045 0.00000 0.00045 2.09159 A36 2.10170 -0.00028 -0.00261 0.00000 -0.00261 2.09909 A37 2.07989 0.00017 0.00164 0.00000 0.00164 2.08154 A38 2.10270 0.00003 -0.00183 0.00000 -0.00183 2.10087 A39 2.10059 -0.00020 0.00017 0.00000 0.00017 2.10076 A40 2.10756 -0.00044 -0.00185 0.00000 -0.00185 2.10571 A41 2.09420 0.00023 -0.00244 0.00000 -0.00244 2.09176 A42 2.08142 0.00021 0.00429 0.00000 0.00429 2.08571 A43 2.11124 0.00021 -0.00065 0.00000 -0.00065 2.11059 A44 2.10359 0.00035 -0.00610 0.00000 -0.00610 2.09749 A45 2.06826 -0.00059 0.00661 0.00000 0.00661 2.07488 A46 1.88403 -0.00011 0.00572 0.00000 0.00572 1.88975 D1 -0.94682 -0.00629 -0.13977 0.00000 -0.13986 -1.08668 D2 2.25289 -0.00544 -0.21979 0.00000 -0.21969 2.03320 D3 1.21599 -0.00059 -0.12025 0.00000 -0.12034 1.09566 D4 -1.86748 0.00026 -0.20026 0.00000 -0.20017 -2.06765 D5 -2.98693 -0.00361 -0.12778 0.00000 -0.12789 -3.11482 D6 0.21277 -0.00276 -0.20780 0.00000 -0.20772 0.00506 D7 -1.71236 0.00775 0.02578 0.00000 0.02579 -1.68657 D8 1.40107 0.01013 0.04567 0.00000 0.04567 1.44675 D9 2.40482 0.00089 0.01835 0.00000 0.01835 2.42317 D10 -0.76493 0.00327 0.03823 0.00000 0.03824 -0.72670 D11 0.29619 0.00276 0.04331 0.00000 0.04331 0.33949 D12 -2.87356 0.00514 0.06320 0.00000 0.06319 -2.81037 D13 0.75546 -0.00614 -0.02479 0.00000 -0.02478 0.73068 D14 3.01865 0.00701 -0.02221 0.00000 -0.02222 2.99643 D15 -1.22074 0.00266 -0.04970 0.00000 -0.04970 -1.27044 D16 -0.04030 -0.00358 -0.21908 0.00000 -0.21921 -0.25951 D17 3.09176 -0.00218 -0.17748 0.00000 -0.17763 2.91413 D18 3.04096 -0.00441 -0.13722 0.00000 -0.13707 2.90389 D19 -0.11017 -0.00300 -0.09562 0.00000 -0.09549 -0.20567 D20 3.13926 0.00049 0.02010 0.00000 0.02005 -3.12388 D21 -0.01622 -0.00025 0.00222 0.00000 0.00219 -0.01403 D22 0.00741 -0.00093 -0.02250 0.00000 -0.02250 -0.01510 D23 3.13511 -0.00168 -0.04038 0.00000 -0.04036 3.09475 D24 -3.13535 -0.00035 -0.01603 0.00000 -0.01609 3.13174 D25 0.00805 -0.00071 -0.02049 0.00000 -0.02055 -0.01250 D26 -0.00256 0.00099 0.02178 0.00000 0.02179 0.01923 D27 3.14084 0.00062 0.01731 0.00000 0.01734 -3.12501 D28 -0.00683 0.00026 0.00842 0.00000 0.00841 0.00158 D29 3.13468 0.00002 -0.00044 0.00000 -0.00045 3.13423 D30 -3.13466 0.00098 0.02585 0.00000 0.02583 -3.10883 D31 0.00685 0.00074 0.01698 0.00000 0.01698 0.02382 D32 0.00123 0.00038 0.00708 0.00000 0.00708 0.00832 D33 -3.13707 -0.00007 -0.00434 0.00000 -0.00433 -3.14140 D34 -3.14027 0.00062 0.01598 0.00000 0.01598 -3.12429 D35 0.00461 0.00017 0.00457 0.00000 0.00456 0.00917 D36 0.00358 -0.00033 -0.00784 0.00000 -0.00783 -0.00426 D37 -3.13802 -0.00039 -0.00999 0.00000 -0.01000 3.13517 D38 -3.14131 0.00013 0.00358 0.00000 0.00359 -3.13772 D39 0.00028 0.00006 0.00143 0.00000 0.00142 0.00171 D40 -0.00289 -0.00037 -0.00688 0.00000 -0.00689 -0.00978 D41 3.13685 0.00001 -0.00228 0.00000 -0.00230 3.13455 D42 3.13870 -0.00030 -0.00473 0.00000 -0.00473 3.13398 D43 -0.00474 0.00007 -0.00013 0.00000 -0.00014 -0.00488 D44 3.11748 0.00045 0.00536 0.00000 0.00536 3.12284 D45 -0.02719 0.00103 0.00845 0.00000 0.00845 -0.01874 D46 0.00126 -0.00166 -0.01256 0.00000 -0.01257 -0.01131 D47 3.13977 -0.00108 -0.00947 0.00000 -0.00947 3.13030 D48 -3.12246 -0.00105 -0.00778 0.00000 -0.00778 -3.13024 D49 0.03365 0.00133 0.00079 0.00000 0.00079 0.03444 D50 -0.00955 0.00141 0.01247 0.00000 0.01247 0.00293 D51 -3.13662 0.00379 0.02104 0.00000 0.02105 -3.11558 D52 0.00543 0.00071 0.00479 0.00000 0.00479 0.01022 D53 3.13798 0.00056 0.00405 0.00000 0.00405 -3.14116 D54 -3.13309 0.00014 0.00170 0.00000 0.00170 -3.13139 D55 -0.00054 -0.00001 0.00096 0.00000 0.00096 0.00042 D56 -0.00386 0.00051 0.00341 0.00000 0.00341 -0.00045 D57 3.13537 -0.00031 -0.00144 0.00000 -0.00144 3.13394 D58 -3.13635 0.00067 0.00414 0.00000 0.00414 -3.13221 D59 0.00288 -0.00015 -0.00071 0.00000 -0.00071 0.00217 D60 -0.00436 -0.00075 -0.00343 0.00000 -0.00343 -0.00779 D61 3.14061 -0.00134 -0.00663 0.00000 -0.00663 3.13398 D62 3.13959 0.00007 0.00142 0.00000 0.00142 3.14101 D63 0.00138 -0.00052 -0.00178 0.00000 -0.00178 -0.00040 D64 0.01129 -0.00024 -0.00475 0.00000 -0.00475 0.00654 D65 3.13866 -0.00256 -0.01333 0.00000 -0.01332 3.12534 D66 -3.13366 0.00034 -0.00157 0.00000 -0.00158 -3.13523 D67 -0.00629 -0.00198 -0.01014 0.00000 -0.01014 -0.01644 Item Value Threshold Converged? Maximum Force 0.011667 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 1.209800 0.001800 NO RMS Displacement 0.232051 0.001200 NO Predicted change in Energy=-1.814901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138345 0.127064 -0.016583 2 6 0 0.247984 0.077104 1.553037 3 6 0 1.513804 -0.075118 2.370362 4 6 0 2.769504 -0.484665 1.901768 5 6 0 3.856179 -0.604080 2.769344 6 6 0 3.705503 -0.317092 4.124895 7 6 0 2.458608 0.080973 4.611791 8 6 0 1.377379 0.193998 3.744706 9 1 0 0.400485 0.495687 4.107727 10 1 0 2.331515 0.300714 5.668295 11 1 0 4.551933 -0.410016 4.800150 12 1 0 4.818590 -0.929996 2.384537 13 1 0 2.906581 -0.741820 0.866952 14 8 0 -0.796105 0.194786 2.172720 15 6 0 0.838716 1.277975 -0.746333 16 6 0 0.023735 2.373167 -1.066425 17 6 0 0.529934 3.501951 -1.711184 18 6 0 1.874935 3.554218 -2.064036 19 6 0 2.700474 2.471174 -1.765263 20 6 0 2.192165 1.348753 -1.111772 21 1 0 2.848850 0.525670 -0.909382 22 1 0 3.750986 2.498915 -2.042908 23 1 0 2.276034 4.426814 -2.572953 24 1 0 -0.130180 4.333275 -1.943990 25 1 0 -1.031772 2.341277 -0.804671 26 8 0 0.598268 -1.123866 -0.543813 27 1 0 0.247865 -1.836846 0.014456 28 1 0 -0.933541 0.272580 -0.218374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574237 0.000000 3 C 2.762294 1.514428 0.000000 4 C 3.313198 2.606773 1.401461 0.000000 5 C 4.703004 3.868137 2.434278 1.395639 0.000000 6 C 5.483952 4.327157 2.817887 2.417947 1.393766 7 C 5.177604 3.773970 2.437421 2.785826 2.411869 8 C 3.960678 2.468321 1.407074 2.407284 2.780775 9 H 4.149039 2.593243 2.140965 3.382247 3.865563 10 H 6.095735 4.618057 3.418518 3.872387 3.398113 11 H 6.555084 5.413410 3.904646 3.403417 2.155437 12 H 5.365393 4.753534 3.413595 2.151776 1.086524 13 H 3.032940 2.865220 2.155124 1.075064 2.130681 14 O 2.381350 1.219827 2.334007 3.639868 4.757929 15 C 1.532205 2.660481 3.464158 3.721194 5.000720 16 C 2.481992 3.490526 4.475031 4.951426 6.185850 17 C 3.796694 4.739643 5.515654 5.827710 6.928097 18 C 4.353527 5.274515 5.741636 5.730657 6.676701 19 C 3.888090 4.770471 4.999518 4.710506 5.599599 20 C 2.628715 3.535271 3.822674 3.574376 4.652478 21 H 2.881460 3.609601 3.591658 2.988249 3.977948 22 H 4.773138 5.573779 5.577416 5.042372 5.726902 23 H 5.439907 6.329041 6.729394 6.662527 7.506456 24 H 4.634567 5.521521 6.383591 6.812530 7.904685 25 H 2.625452 3.510419 4.732838 5.455315 6.733556 26 O 1.433292 2.441680 3.229627 3.332223 4.675593 27 H 1.967206 2.455694 3.202589 3.427682 4.704152 28 H 1.100380 2.138249 3.579377 4.333701 5.712829 6 7 8 9 10 6 C 0.000000 7 C 1.396522 0.000000 8 C 2.413695 1.390564 0.000000 9 H 3.403535 2.159152 1.084952 0.000000 10 H 2.156760 1.086573 2.149875 2.490434 0.000000 11 H 1.086760 2.158370 3.399499 4.305144 2.487784 12 H 2.154869 3.398858 3.867216 4.951930 4.299217 13 H 3.381252 3.860244 3.390528 4.279551 4.946764 14 O 4.933303 4.068805 2.682381 2.294912 4.691724 15 C 5.872953 5.724190 4.651300 4.936184 6.658149 16 C 6.909610 6.589756 5.452349 5.517129 7.414672 17 C 7.663495 7.443312 6.436416 6.550886 8.243199 18 C 7.526014 7.547898 6.729051 7.044094 8.401351 19 C 6.593821 6.814571 6.107034 6.609425 7.752730 20 C 5.699817 5.868341 5.057935 5.583995 6.862005 21 H 5.175717 5.552782 4.892419 5.582720 6.601823 22 H 6.780395 7.197339 6.666567 7.284852 8.143073 23 H 8.331218 8.398822 7.657488 7.975143 9.216613 24 H 8.553931 8.231777 7.194971 7.185538 8.959262 25 H 7.335484 6.828600 5.577781 5.439597 7.574621 26 O 5.665918 5.611840 4.553588 4.929390 6.604836 27 H 5.582170 5.449853 4.394871 4.713689 6.393485 28 H 6.382196 5.905411 4.588303 4.532609 6.731586 11 12 13 14 15 11 H 0.000000 12 H 2.485292 0.000000 13 H 4.276368 2.448316 0.000000 14 O 5.989214 5.730166 4.036353 0.000000 15 C 6.884822 5.524209 3.310337 3.516647 0.000000 16 C 7.916274 6.768357 4.663892 3.988677 1.402176 17 C 8.595199 7.403355 5.504983 5.270715 2.443840 18 C 8.366512 6.968722 5.301974 6.030783 2.826902 19 C 7.404985 5.768467 4.158650 5.737222 2.434766 20 C 6.603983 4.931022 2.965845 4.587950 1.403703 21 H 6.031149 4.104721 2.182939 4.784823 2.152484 22 H 7.478692 5.700831 4.436515 6.614874 3.413666 23 H 9.106991 7.728953 6.240618 7.061835 3.913772 24 H 9.481794 8.421905 6.548274 5.875189 3.421695 25 H 8.376240 7.422871 5.273560 3.678018 2.152380 26 O 6.685730 5.140422 2.732128 3.326059 2.422327 27 H 6.592702 5.227924 2.999100 3.142532 3.260370 28 H 7.466053 6.427157 4.117460 2.396303 2.104865 16 17 18 19 20 16 C 0.000000 17 C 1.395029 0.000000 18 C 2.411856 1.391497 0.000000 19 C 2.768196 2.403471 1.394189 0.000000 20 C 2.398660 2.785422 2.423121 1.394725 0.000000 21 H 3.379228 3.857268 3.384352 2.130619 1.072223 22 H 3.855091 3.389882 2.152598 1.086936 2.149373 23 H 3.399991 2.155662 1.086876 2.158017 3.408305 24 H 2.153099 1.086760 2.154489 3.392928 3.872111 25 H 1.087947 2.146592 3.392075 3.856069 3.387210 26 O 3.582240 4.771332 5.081872 4.339991 2.996153 27 H 4.352326 5.617843 6.002587 5.267042 3.898299 28 H 2.459275 3.846958 4.697144 4.520260 3.424376 21 22 23 24 25 21 H 0.000000 22 H 2.447944 0.000000 23 H 4.279546 2.484598 0.000000 24 H 4.943975 4.293961 2.488816 0.000000 25 H 4.285629 4.942960 4.291604 2.465558 0.000000 26 O 2.814201 5.031049 6.143481 5.680802 3.838266 27 H 3.633191 5.941668 7.074008 6.484506 4.445801 28 H 3.853314 5.498207 5.753527 4.484683 2.152417 26 27 28 26 O 0.000000 27 H 0.970972 0.000000 28 H 2.098192 2.428911 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768474 1.390039 0.686991 2 6 0 0.624907 1.432439 -0.044386 3 6 0 1.677211 0.343407 -0.056953 4 6 0 1.744141 -0.766867 0.795634 5 6 0 2.784557 -1.691226 0.691219 6 6 0 3.780193 -1.520187 -0.269010 7 6 0 3.736240 -0.413312 -1.119402 8 6 0 2.700420 0.507825 -1.008724 9 1 0 2.654897 1.376517 -1.657124 10 1 0 4.511914 -0.269649 -1.866618 11 1 0 4.590108 -2.240258 -0.350156 12 1 0 2.819435 -2.540731 1.367723 13 1 0 1.006650 -0.907004 1.565200 14 8 0 0.869986 2.441591 -0.684329 15 6 0 -1.773187 0.318736 0.250514 16 6 0 -2.736944 0.738783 -0.677295 17 6 0 -3.701584 -0.134213 -1.180736 18 6 0 -3.730020 -1.457851 -0.752439 19 6 0 -2.787841 -1.893358 0.178365 20 6 0 -1.819136 -1.019528 0.671608 21 1 0 -1.117759 -1.380417 1.397895 22 1 0 -2.805735 -2.923441 0.524831 23 1 0 -4.482551 -2.142895 -1.134163 24 1 0 -4.433627 0.224918 -1.899196 25 1 0 -2.731857 1.773524 -1.013322 26 8 0 -0.537709 1.282998 2.097528 27 1 0 0.194276 1.876232 2.332174 28 1 0 -1.246855 2.348378 0.434853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9006769 0.3343009 0.2968398 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 997.0289078703 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.36D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002272 0.002053 0.001570 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.020152 -0.010244 -0.010260 Ang= -2.85 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.137633925 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0096 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 0.013524757 -0.005803129 -0.000074073 2 6 0.002137651 0.012005013 0.000604081 3 6 0.000234055 -0.001714124 -0.003006686 4 6 -0.000280035 -0.000034645 -0.000965198 5 6 -0.000711982 -0.000026906 -0.000061991 6 6 0.000836554 -0.000329855 0.000311389 7 6 -0.000662771 0.000375733 -0.000257451 8 6 -0.001345086 0.001392831 0.001395772 9 1 0.000917424 -0.000153267 0.000466183 10 1 -0.000287366 0.000135289 -0.000036360 11 1 0.000106719 0.000087616 0.000031174 12 1 -0.000170050 0.000081298 -0.000340973 13 1 -0.001175594 -0.001696855 -0.007125930 14 8 -0.009348827 -0.000551598 -0.003267108 15 6 -0.005034278 0.004404600 0.005164799 16 6 -0.001679587 0.002558782 0.000394335 17 6 -0.002109605 -0.000259245 0.000650337 18 6 0.001181314 0.000898988 -0.000639784 19 6 0.000800911 -0.000669350 0.000039782 20 6 -0.006328911 -0.000648406 0.000792994 21 1 0.004930699 -0.007393041 0.002078098 22 1 -0.000023530 -0.000579795 0.000143554 23 1 0.000135177 -0.000140602 0.000092568 24 1 -0.000223421 -0.000182487 0.000092469 25 1 0.000235223 0.000307750 -0.000118351 26 8 0.004936431 0.002353135 -0.000809758 27 1 -0.001676767 0.000502858 -0.000910195 28 1 0.001080896 -0.004920586 0.005356322 ------------------------------------------------------------------- Cartesian Forces: Max 0.013524757 RMS 0.003170551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023640695 RMS 0.004249304 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00461 0.00530 0.00913 0.01246 Eigenvalues --- 0.01540 0.01716 0.02027 0.02063 0.02113 Eigenvalues --- 0.02124 0.02125 0.02132 0.02134 0.02137 Eigenvalues --- 0.02142 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.02399 0.05571 0.06928 Eigenvalues --- 0.08320 0.13424 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16099 0.16283 0.19876 0.21954 Eigenvalues --- 0.22000 0.22001 0.22009 0.22433 0.23478 Eigenvalues --- 0.23610 0.24517 0.25120 0.27089 0.30023 Eigenvalues --- 0.31728 0.33402 0.35020 0.35163 0.35172 Eigenvalues --- 0.35173 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35369 0.35929 0.40048 0.41188 0.41518 Eigenvalues --- 0.41900 0.41932 0.44639 0.45513 0.45724 Eigenvalues --- 0.45955 0.46252 0.46294 0.46551 0.46877 Eigenvalues --- 0.53006 0.66549 0.89610 RFO step: Lambda=-2.16878617D-02 EMin= 4.04898184D-04 Quartic linear search produced a step of 0.13373. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.14723373 RMS(Int)= 0.00354421 Iteration 2 RMS(Cart)= 0.00767335 RMS(Int)= 0.00004702 Iteration 3 RMS(Cart)= 0.00002902 RMS(Int)= 0.00004599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97488 -0.01320 -0.00035 -0.02545 -0.02581 2.94907 R2 2.89545 -0.00911 -0.00017 -0.02252 -0.02269 2.87276 R3 2.70853 -0.00081 -0.00013 0.00089 0.00076 2.70929 R4 2.07942 -0.00269 -0.00024 0.00265 0.00241 2.08182 R5 2.86185 -0.00713 -0.00028 -0.01383 -0.01412 2.84774 R6 2.30514 0.00629 0.00047 -0.00567 -0.00520 2.29994 R7 2.64838 -0.00020 -0.00004 0.00354 0.00351 2.65189 R8 2.65898 0.00053 0.00008 -0.00353 -0.00344 2.65554 R9 2.63738 -0.00071 -0.00004 -0.00007 -0.00011 2.63727 R10 2.03158 0.00711 0.00023 0.01018 0.01041 2.04199 R11 2.63384 0.00168 0.00005 0.00177 0.00182 2.63566 R12 2.05323 -0.00006 0.00000 -0.00016 -0.00016 2.05307 R13 2.63904 0.00223 0.00011 0.00144 0.00154 2.64059 R14 2.05368 0.00009 0.00000 -0.00013 -0.00012 2.05356 R15 2.62778 -0.00024 -0.00002 0.00027 0.00024 2.62802 R16 2.05333 0.00003 0.00000 -0.00004 -0.00003 2.05329 R17 2.05026 -0.00071 -0.00005 0.00057 0.00052 2.05078 R18 2.64973 0.00161 0.00021 -0.00555 -0.00533 2.64440 R19 2.65261 -0.00374 -0.00021 -0.00281 -0.00301 2.64960 R20 2.63622 -0.00051 -0.00003 0.00040 0.00038 2.63660 R21 2.05592 -0.00027 -0.00002 0.00029 0.00027 2.05619 R22 2.62955 0.00335 0.00015 0.00289 0.00303 2.63258 R23 2.05368 -0.00003 0.00000 -0.00008 -0.00008 2.05360 R24 2.63464 0.00221 0.00008 0.00197 0.00204 2.63668 R25 2.05390 -0.00010 -0.00001 -0.00004 -0.00004 2.05385 R26 2.63565 -0.00050 -0.00001 -0.00067 -0.00068 2.63497 R27 2.05401 -0.00007 0.00000 -0.00003 -0.00003 2.05398 R28 2.02621 0.00909 0.00044 0.00868 0.00911 2.03532 R29 1.83487 -0.00029 0.00002 -0.00045 -0.00043 1.83444 A1 2.05656 -0.00886 0.00018 -0.04136 -0.04110 2.01545 A2 1.89307 0.00746 0.00008 0.01218 0.01216 1.90522 A3 1.82852 -0.00270 -0.00071 0.01169 0.01112 1.83964 A4 1.91103 -0.00182 -0.00048 0.00788 0.00733 1.91836 A5 1.83236 0.00660 0.00055 0.01630 0.01694 1.84930 A6 1.93964 -0.00071 0.00044 -0.00639 -0.00611 1.93353 A7 2.21369 -0.02364 0.00022 -0.08583 -0.08567 2.12801 A8 2.03068 0.00319 -0.00086 0.05023 0.04930 2.07998 A9 2.03863 0.02049 0.00069 0.03593 0.03656 2.07519 A10 2.21159 -0.01490 -0.00041 -0.03251 -0.03293 2.17865 A11 2.01183 0.01046 0.00029 0.02234 0.02260 2.03443 A12 2.05935 0.00445 0.00014 0.00986 0.01000 2.06935 A13 2.11156 -0.00215 -0.00005 -0.00629 -0.00635 2.10522 A14 2.10132 -0.00102 -0.00014 0.00167 0.00149 2.10282 A15 2.06987 0.00316 0.00021 0.00427 0.00445 2.07433 A16 2.09763 -0.00022 0.00001 -0.00123 -0.00122 2.09641 A17 2.08885 -0.00027 -0.00005 0.00089 0.00084 2.08969 A18 2.09668 0.00049 0.00004 0.00031 0.00035 2.09703 A19 2.08783 0.00077 0.00000 0.00347 0.00347 2.09130 A20 2.09729 -0.00039 0.00000 -0.00170 -0.00170 2.09559 A21 2.09803 -0.00038 0.00000 -0.00181 -0.00180 2.09623 A22 2.09440 0.00019 0.00002 0.00005 0.00006 2.09447 A23 2.09564 0.00023 0.00003 -0.00044 -0.00041 2.09523 A24 2.09314 -0.00042 -0.00005 0.00039 0.00034 2.09348 A25 2.11544 -0.00305 -0.00012 -0.00604 -0.00616 2.10928 A26 2.05703 0.00230 0.00015 0.00197 0.00211 2.05914 A27 2.11072 0.00075 -0.00003 0.00407 0.00403 2.11475 A28 2.01500 0.01034 0.00000 0.03893 0.03892 2.05392 A29 2.21756 -0.01511 -0.00003 -0.05371 -0.05375 2.16381 A30 2.05060 0.00477 0.00002 0.01481 0.01485 2.06545 A31 2.12540 -0.00290 0.00001 -0.01044 -0.01042 2.11497 A32 2.07839 0.00176 0.00004 0.00438 0.00442 2.08281 A33 2.07940 0.00114 -0.00005 0.00605 0.00600 2.08540 A34 2.09246 -0.00055 -0.00005 0.00086 0.00080 2.09326 A35 2.09159 -0.00003 -0.00001 -0.00020 -0.00020 2.09138 A36 2.09909 0.00058 0.00006 -0.00066 -0.00060 2.09849 A37 2.08154 0.00067 -0.00004 0.00422 0.00417 2.08571 A38 2.10087 -0.00014 0.00004 -0.00210 -0.00205 2.09882 A39 2.10076 -0.00052 0.00000 -0.00213 -0.00213 2.09863 A40 2.10571 -0.00047 0.00004 -0.00379 -0.00375 2.10196 A41 2.09176 0.00083 0.00006 0.00125 0.00131 2.09307 A42 2.08571 -0.00036 -0.00010 0.00254 0.00245 2.08816 A43 2.11059 -0.00151 0.00002 -0.00569 -0.00567 2.10492 A44 2.09749 -0.00010 0.00014 -0.00633 -0.00619 2.09130 A45 2.07488 0.00161 -0.00015 0.01199 0.01184 2.08672 A46 1.88975 -0.00107 -0.00013 0.00111 0.00098 1.89073 D1 -1.08668 -0.00115 0.00319 -0.06741 -0.06426 -1.15094 D2 2.03320 0.00109 0.00505 -0.04774 -0.04269 1.99051 D3 1.09566 -0.00398 0.00274 -0.07806 -0.07537 1.02028 D4 -2.06765 -0.00174 0.00460 -0.05839 -0.05380 -2.12145 D5 -3.11482 -0.00261 0.00291 -0.07344 -0.07050 3.09787 D6 0.00506 -0.00037 0.00477 -0.05377 -0.04892 -0.04387 D7 -1.68657 0.00270 -0.00059 0.01284 0.01236 -1.67421 D8 1.44675 0.00275 -0.00105 0.01789 0.01692 1.46367 D9 2.42317 0.00103 -0.00042 0.02184 0.02144 2.44461 D10 -0.72670 0.00108 -0.00088 0.02690 0.02600 -0.70069 D11 0.33949 -0.00089 -0.00099 0.01628 0.01521 0.35470 D12 -2.81037 -0.00084 -0.00145 0.02133 0.01977 -2.79060 D13 0.73068 0.00372 0.00057 0.02429 0.02490 0.75558 D14 2.99643 -0.00350 0.00051 -0.01421 -0.01373 2.98271 D15 -1.27044 0.00303 0.00114 0.00667 0.00780 -1.26264 D16 -0.25951 0.00005 0.00500 -0.06039 -0.05540 -0.31490 D17 2.91413 -0.00029 0.00404 -0.04908 -0.04510 2.86903 D18 2.90389 -0.00201 0.00316 -0.08028 -0.07706 2.82683 D19 -0.20567 -0.00234 0.00221 -0.06898 -0.06676 -0.27243 D20 -3.12388 -0.00039 -0.00047 0.00313 0.00252 -3.12136 D21 -0.01403 -0.00053 -0.00005 -0.00966 -0.00982 -0.02385 D22 -0.01510 0.00004 0.00051 -0.00828 -0.00778 -0.02288 D23 3.09475 -0.00010 0.00093 -0.02107 -0.02012 3.07463 D24 3.13174 0.00003 0.00036 -0.00135 -0.00117 3.13057 D25 -0.01250 -0.00007 0.00046 -0.00517 -0.00485 -0.01735 D26 0.01923 0.00012 -0.00050 0.00977 0.00931 0.02855 D27 -3.12501 0.00002 -0.00039 0.00595 0.00563 -3.11938 D28 0.00158 -0.00017 -0.00019 0.00139 0.00115 0.00274 D29 3.13423 -0.00004 0.00001 -0.00115 -0.00115 3.13308 D30 -3.10883 0.00004 -0.00059 0.01400 0.01335 -3.09548 D31 0.02382 0.00017 -0.00039 0.01145 0.01104 0.03486 D32 0.00832 0.00009 -0.00016 0.00415 0.00400 0.01232 D33 -3.14140 0.00015 0.00010 -0.00015 -0.00003 -3.14144 D34 -3.12429 -0.00005 -0.00037 0.00671 0.00632 -3.11797 D35 0.00917 0.00002 -0.00010 0.00240 0.00228 0.01146 D36 -0.00426 0.00008 0.00018 -0.00268 -0.00248 -0.00674 D37 3.13517 0.00004 0.00023 -0.00380 -0.00357 3.13160 D38 -3.13772 0.00002 -0.00008 0.00162 0.00155 -3.13617 D39 0.00171 -0.00003 -0.00003 0.00051 0.00046 0.00217 D40 -0.00978 -0.00015 0.00016 -0.00434 -0.00420 -0.01398 D41 3.13455 -0.00005 0.00005 -0.00041 -0.00040 3.13415 D42 3.13398 -0.00010 0.00011 -0.00323 -0.00311 3.13087 D43 -0.00488 -0.00001 0.00000 0.00071 0.00069 -0.00419 D44 3.12284 -0.00005 -0.00012 0.00127 0.00129 3.12413 D45 -0.01874 -0.00002 -0.00019 0.00200 0.00192 -0.01681 D46 -0.01131 0.00001 0.00029 -0.00292 -0.00266 -0.01397 D47 3.13030 0.00004 0.00022 -0.00218 -0.00202 3.12828 D48 -3.13024 -0.00012 0.00018 -0.00263 -0.00235 -3.13260 D49 0.03444 -0.00005 -0.00002 -0.00146 -0.00141 0.03303 D50 0.00293 -0.00005 -0.00029 0.00261 0.00233 0.00526 D51 -3.11558 0.00002 -0.00048 0.00377 0.00328 -3.11230 D52 0.01022 -0.00001 -0.00011 0.00112 0.00103 0.01125 D53 -3.14116 -0.00002 -0.00009 0.00088 0.00078 -3.14037 D54 -3.13139 -0.00005 -0.00004 0.00039 0.00039 -3.13100 D55 0.00042 -0.00005 -0.00002 0.00015 0.00014 0.00056 D56 -0.00045 0.00000 -0.00008 0.00096 0.00086 0.00042 D57 3.13394 -0.00001 0.00003 -0.00012 -0.00010 3.13384 D58 -3.13221 0.00001 -0.00010 0.00120 0.00111 -3.13110 D59 0.00217 0.00000 0.00002 0.00012 0.00015 0.00232 D60 -0.00779 -0.00005 0.00008 -0.00129 -0.00123 -0.00902 D61 3.13398 -0.00006 0.00015 -0.00172 -0.00156 3.13243 D62 3.14101 -0.00005 -0.00003 -0.00022 -0.00026 3.14075 D63 -0.00040 -0.00006 0.00004 -0.00065 -0.00060 -0.00100 D64 0.00654 0.00008 0.00011 -0.00053 -0.00040 0.00614 D65 3.12534 -0.00001 0.00031 -0.00192 -0.00157 3.12377 D66 -3.13523 0.00009 0.00004 -0.00011 -0.00007 -3.13530 D67 -0.01644 0.00000 0.00023 -0.00149 -0.00124 -0.01768 Item Value Threshold Converged? Maximum Force 0.023641 0.000450 NO RMS Force 0.004249 0.000300 NO Maximum Displacement 0.605343 0.001800 NO RMS Displacement 0.146613 0.001200 NO Predicted change in Energy=-7.011098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139573 0.072063 -0.016505 2 6 0 0.159901 0.078535 1.543930 3 6 0 1.442657 -0.047173 2.324733 4 6 0 2.653016 -0.531274 1.805140 5 6 0 3.784506 -0.632886 2.615732 6 6 0 3.720778 -0.255278 3.956858 7 6 0 2.516804 0.211344 4.490961 8 6 0 1.388260 0.305872 3.683825 9 1 0 0.441984 0.659200 4.080611 10 1 0 2.460645 0.497702 5.537598 11 1 0 4.602339 -0.334582 4.587310 12 1 0 4.712020 -1.017112 2.200482 13 1 0 2.713387 -0.869815 0.780746 14 8 0 -0.889530 0.188339 2.150486 15 6 0 0.813913 1.259696 -0.684188 16 6 0 0.004352 2.332748 -1.073241 17 6 0 0.549349 3.468344 -1.673294 18 6 0 1.920884 3.541074 -1.906386 19 6 0 2.738372 2.472705 -1.536146 20 6 0 2.192239 1.343391 -0.927337 21 1 0 2.833866 0.519913 -0.662332 22 1 0 3.808201 2.518584 -1.722574 23 1 0 2.349971 4.420164 -2.380026 24 1 0 -0.099707 4.289417 -1.965735 25 1 0 -1.069121 2.279556 -0.903652 26 8 0 0.721871 -1.149638 -0.489645 27 1 0 0.380731 -1.879991 0.051237 28 1 0 -0.924489 0.131694 -0.295536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560581 0.000000 3 C 2.682097 1.506956 0.000000 4 C 3.162247 2.579868 1.403317 0.000000 5 C 4.550952 3.846120 2.431460 1.395583 0.000000 6 C 5.359086 4.314336 2.810156 2.417888 1.394730 7 C 5.097831 3.775926 2.431700 2.789923 2.415839 8 C 3.912331 2.477842 1.405251 2.414514 2.786411 9 H 4.150005 2.617535 2.140891 3.388755 3.871410 10 H 6.034618 4.628013 3.414043 3.876472 3.401197 11 H 6.424699 5.400748 3.896851 3.402796 2.155216 12 H 5.196981 4.727926 3.412471 2.152169 1.086437 13 H 2.854342 2.828800 2.162266 1.080573 2.137897 14 O 2.401755 1.217076 2.350516 3.631355 4.768383 15 C 1.520200 2.605261 3.340185 3.575840 4.826568 16 C 2.499135 3.457637 4.390783 4.848002 6.057480 17 C 3.800999 4.689670 5.398248 5.702794 6.758851 18 C 4.333446 5.195663 5.568356 5.558368 6.429975 19 C 3.850474 4.676263 4.789056 4.493926 5.289346 20 C 2.580568 3.440555 3.615454 3.345612 4.358247 21 H 2.806578 3.494638 3.343592 2.688144 3.602549 22 H 4.728105 5.471195 5.344119 4.804254 5.362203 23 H 5.420154 6.248486 6.550960 6.490315 7.249054 24 H 4.652185 5.487866 6.292299 6.710890 7.765695 25 H 2.668520 3.513638 4.705866 5.393758 6.665289 26 O 1.433696 2.441239 3.107360 3.062309 4.392053 27 H 1.968060 2.472392 3.107361 3.171513 4.440449 28 H 1.101654 2.135969 3.535702 4.201298 5.588801 6 7 8 9 10 6 C 0.000000 7 C 1.397339 0.000000 8 C 2.414555 1.390688 0.000000 9 H 3.406182 2.161907 1.085227 0.000000 10 H 2.157232 1.086555 2.150182 2.494772 0.000000 11 H 1.086696 2.157957 3.399525 4.307308 2.486483 12 H 2.155878 3.402113 3.872722 4.957632 4.301127 13 H 3.388242 3.869528 3.400893 4.287922 4.955968 14 O 4.971390 4.132973 2.748322 2.391657 4.774087 15 C 5.681930 5.548068 4.507683 4.816870 6.480971 16 C 6.768426 6.463212 5.352860 5.436402 7.287246 17 C 7.458012 7.244099 6.277239 6.403924 8.029616 18 C 7.213150 7.236592 6.480793 6.807090 8.060170 19 C 6.211289 6.441185 5.810858 6.333258 7.349532 20 C 5.361673 5.544802 4.794335 5.348930 6.525536 21 H 4.767017 5.172250 4.585267 5.313756 6.211193 22 H 6.321226 6.752709 6.323082 6.961730 7.655714 23 H 7.993433 8.059309 7.390709 7.715250 8.836669 24 H 8.386148 8.072530 7.071083 7.073203 8.788203 25 H 7.279635 6.799868 5.565887 5.454527 7.558039 26 O 5.437345 5.466306 4.469949 4.923157 6.485733 27 H 5.389758 5.352349 4.357615 4.763098 6.330847 28 H 6.309605 5.895710 4.605916 4.614778 6.754151 11 12 13 14 15 11 H 0.000000 12 H 2.484919 0.000000 13 H 4.283053 2.455988 0.000000 14 O 6.030936 5.730007 3.997111 0.000000 15 C 6.684504 5.357277 3.207625 3.476335 0.000000 16 C 7.765177 6.640855 4.586126 3.973655 1.399354 17 C 8.371627 7.242464 5.433691 5.239285 2.434430 18 C 8.023652 6.740464 5.225388 5.966361 2.814931 19 C 6.989417 5.480556 4.067070 5.654314 2.429149 20 C 6.247840 4.658811 2.843840 4.506046 1.402109 21 H 5.605033 3.753080 2.007071 4.678201 2.151271 22 H 6.970354 5.358022 4.352755 6.519150 3.410103 23 H 8.730666 7.491615 6.173040 6.994873 3.901780 24 H 9.296935 8.286696 6.486474 5.863952 3.414128 25 H 8.315638 7.343382 5.202222 3.705834 2.152695 26 O 6.441881 4.814109 2.378725 3.370028 2.418927 27 H 6.386409 4.911607 2.644603 3.209112 3.253634 28 H 7.389549 6.270574 3.923716 2.446928 2.108431 16 17 18 19 20 16 C 0.000000 17 C 1.395229 0.000000 18 C 2.413975 1.393100 0.000000 19 C 2.776461 2.408719 1.395270 0.000000 20 C 2.405611 2.787645 2.421153 1.394367 0.000000 21 H 3.385464 3.864493 3.392435 2.141510 1.077046 22 H 3.863345 3.394789 2.154354 1.086920 2.150538 23 H 3.401017 2.155845 1.086853 2.157680 3.406129 24 H 2.153120 1.086719 2.155534 3.397011 3.874321 25 H 1.088088 2.150584 3.396620 3.864500 3.393146 26 O 3.603114 4.770382 5.044558 4.275840 2.927243 27 H 4.376447 5.622022 5.965929 5.198483 3.824835 28 H 2.512411 3.899185 4.723860 4.520619 3.403142 21 22 23 24 25 21 H 0.000000 22 H 2.463357 0.000000 23 H 4.289123 2.484891 0.000000 24 H 4.951148 4.297293 2.487902 0.000000 25 H 4.288110 4.951368 4.295587 2.471300 0.000000 26 O 2.697730 4.949889 6.103027 5.695362 3.890813 27 H 3.505224 5.851617 7.034266 6.508502 4.507296 28 H 3.796114 5.489266 5.784302 4.555929 2.236970 26 27 28 26 O 0.000000 27 H 0.970745 0.000000 28 H 2.095230 2.422959 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740603 1.413980 0.710039 2 6 0 0.587459 1.509957 -0.103873 3 6 0 1.606379 0.399683 -0.100223 4 6 0 1.672949 -0.623870 0.857486 5 6 0 2.670912 -1.597067 0.789582 6 6 0 3.617408 -1.558584 -0.234104 7 6 0 3.572921 -0.534297 -1.183531 8 6 0 2.581930 0.438677 -1.110921 9 1 0 2.533770 1.246347 -1.834155 10 1 0 4.314048 -0.495505 -1.977149 11 1 0 4.394072 -2.316855 -0.286327 12 1 0 2.713684 -2.378418 1.543244 13 1 0 0.976414 -0.648051 1.683254 14 8 0 0.809171 2.509594 -0.761782 15 6 0 -1.715195 0.342975 0.247300 16 6 0 -2.740700 0.729410 -0.622871 17 6 0 -3.662971 -0.197672 -1.109283 18 6 0 -3.579426 -1.532162 -0.718277 19 6 0 -2.570303 -1.929005 0.159768 20 6 0 -1.643826 -1.002229 0.636199 21 1 0 -0.880671 -1.320505 1.326361 22 1 0 -2.503915 -2.966768 0.476053 23 1 0 -4.299475 -2.257306 -1.088336 24 1 0 -4.450021 0.126328 -1.784956 25 1 0 -2.818778 1.771715 -0.925263 26 8 0 -0.429983 1.225256 2.096900 27 1 0 0.297056 1.824310 2.331198 28 1 0 -1.251292 2.377135 0.551385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8801286 0.3567596 0.3143997 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.5775654089 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.011419 -0.005943 -0.003456 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.142268356 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0095 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 0.000161564 -0.004190163 0.000634247 2 6 0.009324190 0.004867032 -0.000488040 3 6 0.000165136 -0.002438562 -0.001775710 4 6 0.002592514 -0.001715132 -0.000056354 5 6 -0.001355887 0.000262165 0.000805899 6 6 0.000651012 -0.000313561 0.000413045 7 6 -0.000279022 0.000352663 0.000201556 8 6 -0.001081499 0.001438643 0.000167289 9 1 0.000512542 -0.000089846 0.000542379 10 1 -0.000157981 0.000116022 0.000015965 11 1 0.000127565 0.000153769 0.000149388 12 1 -0.000027350 0.000019339 -0.000219506 13 1 -0.002003372 -0.000740740 -0.001023058 14 8 -0.009093662 0.001694369 -0.002171187 15 6 0.000499293 0.000592943 0.002261453 16 6 -0.001944939 0.002266761 0.000598475 17 6 -0.001262271 -0.000152911 0.000366329 18 6 0.000829450 0.000790114 -0.000423082 19 6 0.000389459 -0.000332228 0.000042258 20 6 -0.003262398 0.000759270 -0.001833490 21 1 0.002626124 -0.002193212 0.000352499 22 1 -0.000034134 -0.000364587 0.000049508 23 1 0.000052982 -0.000058630 0.000085214 24 1 -0.000157626 -0.000154807 0.000042854 25 1 0.000325679 0.000079837 -0.000063531 26 8 0.003081191 0.002730137 -0.002162028 27 1 -0.001745005 0.000398061 -0.000704323 28 1 0.001066445 -0.003776746 0.004191949 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324190 RMS 0.002054418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009730554 RMS 0.001780391 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 6 DE= -4.63D-03 DEPred=-7.01D-03 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.5227D-01 7.5687D-01 Trust test= 6.61D-01 RLast= 2.52D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00497 0.00628 0.00915 0.01269 Eigenvalues --- 0.01548 0.01721 0.02042 0.02080 0.02113 Eigenvalues --- 0.02124 0.02126 0.02132 0.02136 0.02138 Eigenvalues --- 0.02143 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.02412 0.06599 0.07566 Eigenvalues --- 0.08290 0.15985 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16208 0.18371 0.20645 0.21960 Eigenvalues --- 0.22000 0.22003 0.22013 0.23024 0.23483 Eigenvalues --- 0.23795 0.24916 0.27078 0.29939 0.31527 Eigenvalues --- 0.33275 0.34237 0.35020 0.35064 0.35172 Eigenvalues --- 0.35173 0.35184 0.35203 0.35216 0.35236 Eigenvalues --- 0.35369 0.37942 0.40458 0.41365 0.41596 Eigenvalues --- 0.41930 0.42456 0.44854 0.45372 0.45713 Eigenvalues --- 0.45933 0.46248 0.46290 0.46562 0.46899 Eigenvalues --- 0.53028 0.63731 0.89589 RFO step: Lambda=-4.33409962D-03 EMin= 5.78611062D-04 Quartic linear search produced a step of 0.15294. Iteration 1 RMS(Cart)= 0.18193812 RMS(Int)= 0.01442212 Iteration 2 RMS(Cart)= 0.03693934 RMS(Int)= 0.00037437 Iteration 3 RMS(Cart)= 0.00076958 RMS(Int)= 0.00020149 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94907 -0.00342 -0.00395 -0.00167 -0.00561 2.94346 R2 2.87276 -0.00054 -0.00347 -0.00826 -0.01173 2.86104 R3 2.70929 -0.00118 0.00012 -0.00106 -0.00094 2.70835 R4 2.08182 -0.00229 0.00037 0.00263 0.00300 2.08482 R5 2.84774 -0.00089 -0.00216 0.00707 0.00492 2.85265 R6 2.29994 0.00691 -0.00079 -0.00453 -0.00532 2.29462 R7 2.65189 0.00024 0.00054 0.00652 0.00706 2.65894 R8 2.65554 0.00109 -0.00053 -0.00115 -0.00167 2.65387 R9 2.63727 -0.00004 -0.00002 0.00155 0.00154 2.63881 R10 2.04199 0.00109 0.00159 -0.00010 0.00149 2.04348 R11 2.63566 0.00077 0.00028 0.00019 0.00047 2.63612 R12 2.05307 0.00005 -0.00003 0.00010 0.00008 2.05315 R13 2.64059 0.00051 0.00024 -0.00081 -0.00058 2.64001 R14 2.05356 0.00018 -0.00002 0.00016 0.00014 2.05370 R15 2.62802 -0.00006 0.00004 0.00066 0.00069 2.62871 R16 2.05329 0.00006 -0.00001 0.00005 0.00005 2.05334 R17 2.05078 -0.00028 0.00008 0.00114 0.00122 2.05201 R18 2.64440 0.00229 -0.00082 -0.00401 -0.00482 2.63958 R19 2.64960 -0.00055 -0.00046 0.00142 0.00097 2.65057 R20 2.63660 -0.00039 0.00006 0.00116 0.00122 2.63782 R21 2.05619 -0.00034 0.00004 0.00001 0.00005 2.05624 R22 2.63258 0.00137 0.00046 0.00060 0.00105 2.63363 R23 2.05360 -0.00004 -0.00001 0.00004 0.00003 2.05363 R24 2.63668 0.00090 0.00031 0.00153 0.00184 2.63852 R25 2.05385 -0.00006 -0.00001 0.00014 0.00013 2.05399 R26 2.63497 0.00003 -0.00010 -0.00044 -0.00054 2.63443 R27 2.05398 -0.00006 0.00000 -0.00002 -0.00003 2.05396 R28 2.03532 0.00333 0.00139 0.00399 0.00538 2.04071 R29 1.83444 -0.00008 -0.00007 0.00005 -0.00001 1.83443 A1 2.01545 -0.00296 -0.00629 -0.03209 -0.03822 1.97724 A2 1.90522 0.00697 0.00186 0.01710 0.01884 1.92406 A3 1.83964 -0.00426 0.00170 0.01924 0.02116 1.86080 A4 1.91836 -0.00213 0.00112 0.00216 0.00334 1.92170 A5 1.84930 0.00278 0.00259 0.01462 0.01745 1.86675 A6 1.93353 -0.00066 -0.00093 -0.02176 -0.02288 1.91065 A7 2.12801 0.00457 -0.01310 -0.02014 -0.03447 2.09354 A8 2.07998 -0.00973 0.00754 0.01967 0.02594 2.10592 A9 2.07519 0.00516 0.00559 0.00047 0.00486 2.08005 A10 2.17865 -0.00033 -0.00504 0.00791 0.00286 2.18152 A11 2.03443 -0.00041 0.00346 -0.00727 -0.00382 2.03061 A12 2.06935 0.00073 0.00153 -0.00087 0.00065 2.07000 A13 2.10522 -0.00092 -0.00097 -0.00294 -0.00391 2.10131 A14 2.10282 -0.00148 0.00023 0.00077 0.00099 2.10381 A15 2.07433 0.00238 0.00068 0.00234 0.00302 2.07734 A16 2.09641 0.00069 -0.00019 0.00224 0.00205 2.09846 A17 2.08969 -0.00055 0.00013 -0.00040 -0.00027 2.08941 A18 2.09703 -0.00013 0.00005 -0.00181 -0.00176 2.09527 A19 2.09130 -0.00015 0.00053 -0.00003 0.00050 2.09180 A20 2.09559 0.00018 -0.00026 0.00054 0.00028 2.09587 A21 2.09623 -0.00003 -0.00028 -0.00049 -0.00077 2.09546 A22 2.09447 -0.00007 0.00001 -0.00069 -0.00068 2.09378 A23 2.09523 0.00022 -0.00006 -0.00029 -0.00035 2.09488 A24 2.09348 -0.00015 0.00005 0.00097 0.00103 2.09451 A25 2.10928 -0.00028 -0.00094 0.00230 0.00136 2.11064 A26 2.05914 0.00085 0.00032 -0.00107 -0.00075 2.05839 A27 2.11475 -0.00057 0.00062 -0.00122 -0.00061 2.11414 A28 2.05392 -0.00075 0.00595 0.02183 0.02776 2.08169 A29 2.16381 0.00031 -0.00822 -0.03053 -0.03877 2.12504 A30 2.06545 0.00044 0.00227 0.00873 0.01100 2.07645 A31 2.11497 -0.00029 -0.00159 -0.00615 -0.00775 2.10723 A32 2.08281 0.00021 0.00068 0.00210 0.00277 2.08559 A33 2.08540 0.00008 0.00092 0.00405 0.00497 2.09037 A34 2.09326 -0.00018 0.00012 0.00076 0.00087 2.09414 A35 2.09138 -0.00013 -0.00003 0.00001 -0.00002 2.09136 A36 2.09849 0.00031 -0.00009 -0.00078 -0.00087 2.09763 A37 2.08571 -0.00006 0.00064 0.00268 0.00331 2.08901 A38 2.09882 0.00012 -0.00031 -0.00181 -0.00212 2.09670 A39 2.09863 -0.00005 -0.00033 -0.00088 -0.00120 2.09743 A40 2.10196 0.00033 -0.00057 -0.00185 -0.00243 2.09953 A41 2.09307 0.00020 0.00020 -0.00004 0.00016 2.09323 A42 2.08816 -0.00052 0.00037 0.00189 0.00227 2.09042 A43 2.10492 -0.00024 -0.00087 -0.00423 -0.00509 2.09983 A44 2.09130 0.00098 -0.00095 -0.00672 -0.00767 2.08363 A45 2.08672 -0.00074 0.00181 0.01095 0.01276 2.09947 A46 1.89073 -0.00154 0.00015 -0.00322 -0.00307 1.88766 D1 -1.15094 -0.00320 -0.00983 -0.16275 -0.17240 -1.32334 D2 1.99051 -0.00276 -0.00653 -0.25824 -0.26499 1.72552 D3 1.02028 -0.00258 -0.01153 -0.16989 -0.18137 0.83891 D4 -2.12145 -0.00214 -0.00823 -0.26539 -0.27396 -2.39541 D5 3.09787 -0.00216 -0.01078 -0.17617 -0.18658 2.91129 D6 -0.04387 -0.00172 -0.00748 -0.27167 -0.27917 -0.32304 D7 -1.67421 0.00477 0.00189 0.07842 0.08045 -1.59376 D8 1.46367 0.00497 0.00259 0.08685 0.08952 1.55318 D9 2.44461 -0.00060 0.00328 0.07803 0.08127 2.52588 D10 -0.70069 -0.00040 0.00398 0.08645 0.09034 -0.61036 D11 0.35470 -0.00029 0.00233 0.09430 0.09661 0.45131 D12 -2.79060 -0.00009 0.00302 0.10273 0.10568 -2.68492 D13 0.75558 0.00062 0.00381 0.03974 0.04347 0.79905 D14 2.98271 0.00034 -0.00210 0.01252 0.01039 2.99310 D15 -1.26264 0.00206 0.00119 0.01875 0.02005 -1.24260 D16 -0.31490 -0.00220 -0.00847 -0.16089 -0.16901 -0.48391 D17 2.86903 -0.00197 -0.00690 -0.15442 -0.16097 2.70805 D18 2.82683 -0.00264 -0.01178 -0.06565 -0.07779 2.74904 D19 -0.27243 -0.00241 -0.01021 -0.05919 -0.06976 -0.34218 D20 -3.12136 0.00014 0.00039 0.00793 0.00831 -3.11304 D21 -0.02385 -0.00028 -0.00150 0.01266 0.01115 -0.01270 D22 -0.02288 -0.00011 -0.00119 0.00121 0.00002 -0.02286 D23 3.07463 -0.00054 -0.00308 0.00593 0.00286 3.07748 D24 3.13057 0.00006 -0.00018 -0.00557 -0.00576 3.12481 D25 -0.01735 -0.00009 -0.00074 -0.00355 -0.00430 -0.02165 D26 0.02855 0.00029 0.00142 0.00024 0.00167 0.03022 D27 -3.11938 0.00014 0.00086 0.00226 0.00313 -3.11625 D28 0.00274 -0.00012 0.00018 -0.00147 -0.00130 0.00144 D29 3.13308 -0.00008 -0.00018 0.00102 0.00084 3.13392 D30 -3.09548 0.00040 0.00204 -0.00609 -0.00405 -3.09953 D31 0.03486 0.00043 0.00169 -0.00359 -0.00191 0.03296 D32 0.01232 0.00017 0.00061 0.00034 0.00095 0.01327 D33 -3.14144 0.00014 -0.00001 0.00206 0.00206 -3.13938 D34 -3.11797 0.00013 0.00097 -0.00218 -0.00121 -3.11919 D35 0.01146 0.00011 0.00035 -0.00045 -0.00010 0.01135 D36 -0.00674 0.00001 -0.00038 0.00105 0.00067 -0.00607 D37 3.13160 -0.00005 -0.00055 -0.00006 -0.00060 3.13099 D38 -3.13617 0.00003 0.00024 -0.00069 -0.00045 -3.13661 D39 0.00217 -0.00002 0.00007 -0.00179 -0.00172 0.00045 D40 -0.01398 -0.00023 -0.00064 -0.00136 -0.00200 -0.01598 D41 3.13415 -0.00007 -0.00006 -0.00345 -0.00351 3.13063 D42 3.13087 -0.00017 -0.00048 -0.00025 -0.00073 3.13014 D43 -0.00419 -0.00002 0.00011 -0.00234 -0.00224 -0.00643 D44 3.12413 0.00003 0.00020 0.00200 0.00240 3.12653 D45 -0.01681 0.00010 0.00029 0.00327 0.00373 -0.01308 D46 -0.01397 -0.00015 -0.00041 -0.00585 -0.00630 -0.02027 D47 3.12828 -0.00008 -0.00031 -0.00458 -0.00497 3.12331 D48 -3.13260 -0.00011 -0.00036 -0.00355 -0.00375 -3.13635 D49 0.03303 0.00002 -0.00022 -0.00390 -0.00399 0.02904 D50 0.00526 0.00009 0.00036 0.00495 0.00533 0.01059 D51 -3.11230 0.00021 0.00050 0.00460 0.00509 -3.10721 D52 0.01125 0.00009 0.00016 0.00303 0.00321 0.01446 D53 -3.14037 0.00004 0.00012 0.00160 0.00171 -3.13866 D54 -3.13100 0.00002 0.00006 0.00175 0.00187 -3.12912 D55 0.00056 -0.00003 0.00002 0.00032 0.00038 0.00094 D56 0.00042 0.00003 0.00013 0.00074 0.00085 0.00127 D57 3.13384 -0.00003 -0.00001 -0.00088 -0.00091 3.13293 D58 -3.13110 0.00008 0.00017 0.00217 0.00235 -3.12875 D59 0.00232 0.00002 0.00002 0.00055 0.00059 0.00291 D60 -0.00902 -0.00010 -0.00019 -0.00164 -0.00184 -0.01086 D61 3.13243 -0.00012 -0.00024 -0.00232 -0.00253 3.12989 D62 3.14075 -0.00004 -0.00004 -0.00002 -0.00008 3.14067 D63 -0.00100 -0.00006 -0.00009 -0.00069 -0.00076 -0.00176 D64 0.00614 0.00004 -0.00006 -0.00125 -0.00127 0.00488 D65 3.12377 -0.00006 -0.00024 -0.00114 -0.00131 3.12246 D66 -3.13530 0.00006 -0.00001 -0.00058 -0.00058 -3.13588 D67 -0.01768 -0.00004 -0.00019 -0.00047 -0.00062 -0.01830 Item Value Threshold Converged? Maximum Force 0.009731 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.972233 0.001800 NO RMS Displacement 0.210225 0.001200 NO Predicted change in Energy=-3.573528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239527 0.034456 -0.062989 2 6 0 0.188505 0.096795 1.492538 3 6 0 1.454133 -0.081082 2.295850 4 6 0 2.576128 -0.821596 1.880441 5 6 0 3.686434 -0.951272 2.717298 6 6 0 3.692173 -0.348204 3.975168 7 6 0 2.576557 0.374598 4.404887 8 6 0 1.466543 0.497297 3.575525 9 1 0 0.585480 1.046137 3.894317 10 1 0 2.574072 0.837203 5.388068 11 1 0 4.558401 -0.448964 4.623678 12 1 0 4.543981 -1.531595 2.388247 13 1 0 2.576481 -1.329608 0.925838 14 8 0 -0.842255 0.382413 2.067324 15 6 0 0.811426 1.286358 -0.693747 16 6 0 -0.051368 2.322096 -1.059661 17 6 0 0.444750 3.497038 -1.626970 18 6 0 1.813123 3.639154 -1.849770 19 6 0 2.681469 2.601727 -1.504494 20 6 0 2.186632 1.433136 -0.927437 21 1 0 2.856053 0.623723 -0.676639 22 1 0 3.748125 2.703996 -1.686565 23 1 0 2.201151 4.549766 -2.298794 24 1 0 -0.239630 4.294578 -1.903638 25 1 0 -1.121572 2.210202 -0.897995 26 8 0 0.981819 -1.115115 -0.489071 27 1 0 0.682852 -1.878127 0.031282 28 1 0 -0.804220 -0.052515 -0.409640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557612 0.000000 3 C 2.655700 1.509557 0.000000 4 C 3.157443 2.587402 1.407052 0.000000 5 C 4.536830 3.851491 2.432697 1.396398 0.000000 6 C 5.326717 4.317078 2.810745 2.420235 1.394977 7 C 5.053645 3.776472 2.432184 2.793512 2.416136 8 C 3.867631 2.476411 1.404366 2.417430 2.786184 9 H 4.099202 2.612926 2.140159 3.392168 3.871813 10 H 5.984023 4.627557 3.414575 3.880086 3.401324 11 H 6.391496 5.403506 3.897512 3.404939 2.155672 12 H 5.195132 4.735411 3.414628 2.152768 1.086479 13 H 2.880938 2.838697 2.166891 1.081362 2.141137 14 O 2.414448 1.214259 2.353817 3.629037 4.765523 15 C 1.513996 2.565723 3.349725 3.766177 4.990781 16 C 2.512224 3.394588 4.393319 5.042889 6.241115 17 C 3.804947 4.621542 5.404657 5.957793 7.012035 18 C 4.320028 5.134074 5.581684 5.864719 6.740876 19 C 3.825166 4.633762 4.811074 4.815393 5.608679 20 C 2.548489 3.410953 3.635793 3.622112 4.606398 21 H 2.751365 3.478332 3.361223 2.950587 3.832617 22 H 4.698160 5.438299 5.373890 5.150428 5.723531 23 H 5.406923 6.184974 6.566091 6.816021 7.591354 24 H 4.665428 5.416521 6.296899 6.958662 8.017853 25 H 2.698832 3.449267 4.699456 5.530324 6.795747 26 O 1.433199 2.454557 3.008005 2.870987 4.197928 27 H 1.965552 2.505985 2.992075 2.849586 4.134641 28 H 1.103240 2.150832 3.524295 4.154841 5.545402 6 7 8 9 10 6 C 0.000000 7 C 1.397033 0.000000 8 C 2.414129 1.391053 0.000000 9 H 3.406210 2.162414 1.085875 0.000000 10 H 2.156763 1.086579 2.151156 2.495885 0.000000 11 H 1.086769 2.157273 3.399062 4.307133 2.485172 12 H 2.155066 3.401641 3.872552 4.958092 4.300078 13 H 3.392099 3.874029 3.404466 4.291867 4.960502 14 O 4.973401 4.141562 2.760148 2.411817 4.785966 15 C 5.724445 5.472026 4.390727 4.599902 6.348003 16 C 6.818659 6.368675 5.207580 5.155147 7.118360 17 C 7.530976 7.118816 6.091671 6.042461 7.798686 18 C 7.304776 7.096541 6.278949 6.420699 7.798479 19 C 6.304785 6.316003 5.631275 5.996681 7.115651 20 C 5.429122 5.450342 4.655211 5.095367 6.355380 21 H 4.825251 5.095301 4.475223 5.121287 6.075012 22 H 6.432284 6.626044 6.145302 6.625486 7.410382 23 H 8.097892 7.906472 7.174244 7.296604 8.544592 24 H 8.460193 7.943214 6.881249 6.696974 8.546306 25 H 7.311997 6.720577 5.444700 5.218748 7.420074 26 O 5.278599 5.358476 4.399520 4.903284 6.394341 27 H 5.191427 5.271557 4.338026 4.846013 6.296419 28 H 6.287410 5.898453 4.619545 4.654283 6.768890 11 12 13 14 15 11 H 0.000000 12 H 2.483837 0.000000 13 H 4.286906 2.459776 0.000000 14 O 6.032679 5.725204 3.990209 0.000000 15 C 6.732472 5.601028 3.547077 3.342947 0.000000 16 C 7.824902 6.917820 4.917595 3.763763 1.396803 17 C 8.459531 7.629732 5.861536 5.000508 2.427439 18 C 8.133559 7.221843 5.742413 5.744652 2.806320 19 C 7.098174 5.975511 4.623086 5.486335 2.425812 20 C 6.323169 5.033933 3.349532 4.387115 1.402622 21 H 5.669393 4.109504 2.541966 4.611405 2.149390 22 H 7.100485 5.931081 4.946449 6.368126 3.408752 23 H 8.858022 8.027463 6.716112 6.759596 3.893243 24 H 9.387659 8.674532 6.896947 5.606847 3.408510 25 H 8.355964 7.543137 5.434355 3.494560 2.152135 26 O 6.275022 4.597980 2.142644 3.479224 2.416195 27 H 6.176770 4.536925 2.164933 3.403155 3.249025 28 H 7.365403 6.214427 3.852740 2.515146 2.117454 16 17 18 19 20 16 C 0.000000 17 C 1.395873 0.000000 18 C 2.415624 1.393658 0.000000 19 C 2.782888 2.412363 1.396243 0.000000 20 C 2.411717 2.789837 2.420066 1.394081 0.000000 21 H 3.388845 3.869554 3.399524 2.151353 1.079895 22 H 3.869755 3.397757 2.155316 1.086906 2.151656 23 H 3.401736 2.155117 1.086924 2.157887 3.405027 24 H 2.153700 1.086734 2.155523 3.399688 3.876540 25 H 1.088114 2.154232 3.400031 3.870949 3.398369 26 O 3.634208 4.780712 5.014543 4.211272 2.852600 27 H 4.401262 5.630176 5.937697 5.140249 3.760978 28 H 2.574508 3.954889 4.748987 4.515942 3.379419 21 22 23 24 25 21 H 0.000000 22 H 2.478564 0.000000 23 H 4.298150 2.484918 0.000000 24 H 4.956204 4.298751 2.485695 0.000000 25 H 4.288055 4.957784 4.298405 2.476643 0.000000 26 O 2.563493 4.865394 6.070646 5.723436 3.955908 27 H 3.388688 5.774318 7.003734 6.534307 4.564420 28 H 3.731781 5.472910 5.812242 4.631200 2.336470 26 27 28 26 O 0.000000 27 H 0.970739 0.000000 28 H 2.079751 2.395548 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726115 1.329785 0.816684 2 6 0 0.518515 1.494450 -0.105235 3 6 0 1.597736 0.438977 -0.110094 4 6 0 1.910293 -0.400456 0.975013 5 6 0 2.953418 -1.323567 0.876608 6 6 0 3.696971 -1.420471 -0.299699 7 6 0 3.406721 -0.579789 -1.377061 8 6 0 2.373352 0.346060 -1.277154 9 1 0 2.138020 1.015572 -2.099041 10 1 0 3.990471 -0.646046 -2.291118 11 1 0 4.506952 -2.141180 -0.374376 12 1 0 3.189874 -1.961346 1.723817 13 1 0 1.372265 -0.314386 1.909070 14 8 0 0.587784 2.415570 -0.893374 15 6 0 -1.724673 0.316418 0.298849 16 6 0 -2.764857 0.744272 -0.529413 17 6 0 -3.692025 -0.166528 -1.038593 18 6 0 -3.595759 -1.516928 -0.707785 19 6 0 -2.570407 -1.951247 0.134542 20 6 0 -1.637994 -1.042922 0.633556 21 1 0 -0.855479 -1.375861 1.299134 22 1 0 -2.498090 -3.001773 0.403857 23 1 0 -4.321176 -2.226954 -1.096420 24 1 0 -4.493910 0.182139 -1.683886 25 1 0 -2.850203 1.799555 -0.780583 26 8 0 -0.316421 0.983043 2.145586 27 1 0 0.417532 1.566218 2.397686 28 1 0 -1.238205 2.306842 0.832865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9024544 0.3484321 0.3204580 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.9445344599 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000249 -0.016088 -0.010696 Ang= 2.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.142636759 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0095 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 -0.007555387 -0.010524579 0.001093958 2 6 0.016002028 0.008189622 -0.001189648 3 6 0.000356650 -0.004889897 -0.001473456 4 6 0.002641106 -0.001778348 0.002367167 5 6 -0.001501883 0.001085285 0.000997392 6 6 0.000865659 -0.000391169 0.000172061 7 6 -0.000357495 0.000401661 -0.000066529 8 6 -0.001341366 0.001611351 0.000891635 9 1 0.000823053 -0.000228857 0.000570619 10 1 -0.000206933 0.000243237 -0.000066289 11 1 0.000141151 0.000092803 0.000117853 12 1 -0.000092073 -0.000170505 -0.000265167 13 1 0.000983758 0.003151900 -0.000664963 14 8 -0.011665410 0.001167985 -0.002876391 15 6 0.005601721 -0.001340083 0.000693676 16 6 -0.002755138 0.002508041 0.000931130 17 6 -0.001234098 -0.000653193 0.000396233 18 6 0.001043470 0.000595333 -0.000417842 19 6 0.000235794 0.000044489 -0.000041109 20 6 -0.003035394 0.000926640 -0.000271765 21 1 0.002302267 -0.001915585 0.001157076 22 1 -0.000009333 -0.000308723 0.000068320 23 1 0.000064426 -0.000081078 0.000089489 24 1 -0.000149964 -0.000207815 0.000056537 25 1 0.000460609 0.000139900 0.000169047 26 8 -0.000228521 0.002192056 -0.005780392 27 1 -0.002581028 0.000571540 -0.001634975 28 1 0.001192329 -0.000432012 0.004976332 ------------------------------------------------------------------- Cartesian Forces: Max 0.016002028 RMS 0.003185091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017184928 RMS 0.003064302 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.68D-04 DEPred=-3.57D-03 R= 1.03D-01 Trust test= 1.03D-01 RLast= 6.68D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00487 0.00628 0.01131 0.01543 Eigenvalues --- 0.01595 0.01718 0.02049 0.02113 0.02122 Eigenvalues --- 0.02125 0.02130 0.02132 0.02137 0.02143 Eigenvalues --- 0.02144 0.02147 0.02148 0.02150 0.02154 Eigenvalues --- 0.02168 0.02342 0.02643 0.04759 0.06734 Eigenvalues --- 0.07910 0.14883 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16102 0.16665 0.21247 0.21902 Eigenvalues --- 0.21999 0.22012 0.22020 0.22690 0.23561 Eigenvalues --- 0.23899 0.25095 0.27063 0.29687 0.31760 Eigenvalues --- 0.33269 0.34354 0.34919 0.35020 0.35172 Eigenvalues --- 0.35173 0.35184 0.35203 0.35216 0.35236 Eigenvalues --- 0.35380 0.38845 0.40598 0.41376 0.41734 Eigenvalues --- 0.41954 0.43258 0.44889 0.45488 0.45767 Eigenvalues --- 0.45930 0.46251 0.46304 0.46567 0.46896 Eigenvalues --- 0.52922 0.60191 0.87468 RFO step: Lambda=-9.29961560D-03 EMin= 2.13582682D-03 Quartic linear search produced a step of -0.46964. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.20932481 RMS(Int)= 0.01130498 Iteration 2 RMS(Cart)= 0.02470572 RMS(Int)= 0.00058645 Iteration 3 RMS(Cart)= 0.00031682 RMS(Int)= 0.00057289 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00057289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94346 -0.00135 0.00264 -0.04361 -0.04098 2.90248 R2 2.86104 -0.00046 0.00551 -0.02804 -0.02254 2.83850 R3 2.70835 -0.00147 0.00044 -0.01616 -0.01572 2.69264 R4 2.08482 -0.00266 -0.00141 -0.02135 -0.02276 2.06206 R5 2.85265 0.00340 -0.00231 -0.02529 -0.02760 2.82505 R6 2.29462 0.00882 0.00250 0.03257 0.03507 2.32969 R7 2.65894 0.00074 -0.00331 0.00851 0.00521 2.66415 R8 2.65387 0.00238 0.00079 0.00524 0.00604 2.65990 R9 2.63881 -0.00007 -0.00072 -0.00094 -0.00166 2.63715 R10 2.04348 -0.00089 -0.00070 0.01332 0.01262 2.05609 R11 2.63612 -0.00019 -0.00022 0.00552 0.00529 2.64141 R12 2.05315 0.00010 -0.00004 0.00024 0.00021 2.05335 R13 2.64001 -0.00018 0.00027 0.00576 0.00602 2.64603 R14 2.05370 0.00017 -0.00007 0.00112 0.00106 2.05475 R15 2.62871 -0.00044 -0.00032 -0.00143 -0.00176 2.62695 R16 2.05334 0.00004 -0.00002 0.00043 0.00041 2.05375 R17 2.05201 -0.00061 -0.00057 -0.00213 -0.00270 2.04930 R18 2.63958 0.00231 0.00226 0.01355 0.01582 2.65540 R19 2.65057 -0.00117 -0.00046 -0.01266 -0.01312 2.63745 R20 2.63782 -0.00070 -0.00057 -0.00195 -0.00252 2.63530 R21 2.05624 -0.00044 -0.00002 -0.00292 -0.00294 2.05330 R22 2.63363 0.00160 -0.00049 0.01480 0.01431 2.64794 R23 2.05363 -0.00007 -0.00001 -0.00025 -0.00027 2.05336 R24 2.63852 0.00066 -0.00086 0.00807 0.00720 2.64572 R25 2.05399 -0.00008 -0.00006 -0.00076 -0.00083 2.05316 R26 2.63443 0.00011 0.00025 0.00002 0.00026 2.63469 R27 2.05396 -0.00005 0.00001 -0.00045 -0.00044 2.05352 R28 2.04071 0.00313 -0.00253 0.04416 0.04163 2.08234 R29 1.83443 -0.00053 0.00001 0.00147 0.00148 1.83591 A1 1.97724 -0.00937 0.01795 -0.03175 -0.01537 1.96186 A2 1.92406 0.01390 -0.00885 0.11265 0.10451 2.02857 A3 1.86080 -0.00391 -0.00994 -0.11837 -0.12727 1.73353 A4 1.92170 -0.00358 -0.00157 -0.01371 -0.01664 1.90506 A5 1.86675 0.00571 -0.00819 0.05937 0.04900 1.91575 A6 1.91065 -0.00302 0.01074 -0.01359 -0.00004 1.91061 A7 2.09354 0.01632 0.01619 0.03261 0.04937 2.14291 A8 2.10592 -0.01718 -0.01218 -0.09592 -0.10756 1.99837 A9 2.08005 0.00091 -0.00228 0.06071 0.05902 2.13908 A10 2.18152 0.00839 -0.00135 -0.00743 -0.00891 2.17261 A11 2.03061 -0.00669 0.00180 -0.00463 -0.00297 2.02764 A12 2.07000 -0.00166 -0.00030 0.01314 0.01276 2.08275 A13 2.10131 -0.00006 0.00184 -0.01589 -0.01404 2.08728 A14 2.10381 -0.00028 -0.00047 -0.01743 -0.01793 2.08588 A15 2.07734 0.00038 -0.00142 0.03371 0.03227 2.10961 A16 2.09846 0.00136 -0.00096 0.00923 0.00825 2.10671 A17 2.08941 -0.00099 0.00013 -0.00782 -0.00772 2.08169 A18 2.09527 -0.00036 0.00083 -0.00130 -0.00050 2.09477 A19 2.09180 -0.00072 -0.00023 -0.00041 -0.00067 2.09112 A20 2.09587 0.00043 -0.00013 0.00180 0.00165 2.09753 A21 2.09546 0.00029 0.00036 -0.00128 -0.00093 2.09453 A22 2.09378 0.00001 0.00032 -0.00110 -0.00078 2.09300 A23 2.09488 0.00029 0.00016 0.00337 0.00354 2.09842 A24 2.09451 -0.00030 -0.00048 -0.00228 -0.00276 2.09175 A25 2.11064 0.00108 -0.00064 -0.00478 -0.00540 2.10524 A26 2.05839 0.00030 0.00035 0.01242 0.01276 2.07116 A27 2.11414 -0.00138 0.00029 -0.00766 -0.00738 2.10676 A28 2.08169 -0.00066 -0.01304 0.03361 0.02057 2.10226 A29 2.12504 -0.00037 0.01821 -0.04997 -0.03177 2.09327 A30 2.07645 0.00103 -0.00517 0.01631 0.01114 2.08759 A31 2.10723 -0.00078 0.00364 -0.01102 -0.00736 2.09987 A32 2.08559 0.00038 -0.00130 0.00608 0.00477 2.09035 A33 2.09037 0.00039 -0.00233 0.00492 0.00258 2.09295 A34 2.09414 -0.00007 -0.00041 -0.00113 -0.00153 2.09261 A35 2.09136 -0.00022 0.00001 -0.00272 -0.00272 2.08865 A36 2.09763 0.00029 0.00041 0.00382 0.00422 2.10184 A37 2.08901 0.00004 -0.00155 0.00124 -0.00032 2.08869 A38 2.09670 0.00008 0.00100 0.00146 0.00245 2.09915 A39 2.09743 -0.00012 0.00056 -0.00274 -0.00218 2.09525 A40 2.09953 0.00017 0.00114 0.00030 0.00142 2.10095 A41 2.09323 0.00023 -0.00008 0.00609 0.00602 2.09925 A42 2.09042 -0.00040 -0.00106 -0.00639 -0.00745 2.08298 A43 2.09983 -0.00039 0.00239 -0.00590 -0.00355 2.09629 A44 2.08363 0.00057 0.00360 0.00984 0.01342 2.09705 A45 2.09947 -0.00018 -0.00599 -0.00418 -0.01018 2.08929 A46 1.88766 -0.00221 0.00144 -0.02732 -0.02588 1.86178 D1 -1.32334 0.00189 0.08097 -0.01617 0.06571 -1.25762 D2 1.72552 0.00247 0.12445 -0.04557 0.07943 1.80495 D3 0.83891 0.00098 0.08518 0.02886 0.11617 0.95508 D4 -2.39541 0.00156 0.12867 -0.00054 0.12989 -2.26553 D5 2.91129 0.00263 0.08763 0.00458 0.08970 3.00099 D6 -0.32304 0.00321 0.13111 -0.02482 0.10342 -0.21962 D7 -1.59376 0.00577 -0.03778 0.23517 0.19745 -1.39631 D8 1.55318 0.00521 -0.04204 0.24729 0.20531 1.75850 D9 2.52588 -0.00288 -0.03817 0.12114 0.08361 2.60949 D10 -0.61036 -0.00343 -0.04243 0.13326 0.09147 -0.51889 D11 0.45131 -0.00065 -0.04537 0.11017 0.06410 0.51542 D12 -2.68492 -0.00120 -0.04963 0.12229 0.07196 -2.61296 D13 0.79905 0.00371 -0.02042 0.11388 0.09333 0.89238 D14 2.99310 -0.00093 -0.00488 0.14393 0.14001 3.13310 D15 -1.24260 0.00213 -0.00941 0.19999 0.18975 -1.05285 D16 -0.48391 0.00202 0.07937 -0.01344 0.06606 -0.41785 D17 2.70805 0.00119 0.07560 -0.03948 0.03646 2.74451 D18 2.74904 0.00243 0.03653 0.02384 0.06003 2.80907 D19 -0.34218 0.00159 0.03276 -0.00221 0.03042 -0.31176 D20 -3.11304 -0.00017 -0.00390 -0.01078 -0.01469 -3.12773 D21 -0.01270 0.00120 -0.00524 0.00127 -0.00409 -0.01679 D22 -0.02286 0.00056 -0.00001 0.01532 0.01535 -0.00751 D23 3.07748 0.00192 -0.00134 0.02737 0.02594 3.10343 D24 3.12481 0.00055 0.00271 0.01724 0.01998 -3.13839 D25 -0.02165 0.00064 0.00202 0.01478 0.01685 -0.00480 D26 0.03022 -0.00054 -0.00078 -0.00648 -0.00738 0.02284 D27 -3.11625 -0.00046 -0.00147 -0.00893 -0.01051 -3.12676 D28 0.00144 -0.00015 0.00061 -0.01308 -0.01242 -0.01098 D29 3.13392 0.00020 -0.00040 0.00191 0.00157 3.13549 D30 -3.09953 -0.00148 0.00190 -0.02377 -0.02197 -3.12150 D31 0.03296 -0.00112 0.00089 -0.00877 -0.00798 0.02497 D32 0.01327 -0.00024 -0.00045 0.00159 0.00117 0.01443 D33 -3.13938 0.00015 -0.00097 0.01207 0.01115 -3.12823 D34 -3.11919 -0.00059 0.00057 -0.01343 -0.01289 -3.13208 D35 0.01135 -0.00020 0.00005 -0.00294 -0.00291 0.00845 D36 -0.00607 0.00025 -0.00032 0.00724 0.00695 0.00089 D37 3.13099 0.00033 0.00028 0.00646 0.00675 3.13774 D38 -3.13661 -0.00014 0.00021 -0.00326 -0.00303 -3.13964 D39 0.00045 -0.00006 0.00081 -0.00404 -0.00323 -0.00278 D40 -0.01598 0.00014 0.00094 -0.00451 -0.00356 -0.01955 D41 3.13063 0.00005 0.00165 -0.00203 -0.00042 3.13021 D42 3.13014 0.00005 0.00034 -0.00374 -0.00337 3.12677 D43 -0.00643 -0.00004 0.00105 -0.00126 -0.00023 -0.00666 D44 3.12653 -0.00015 -0.00113 0.00075 -0.00032 3.12621 D45 -0.01308 -0.00017 -0.00175 0.00574 0.00402 -0.00905 D46 -0.02027 0.00038 0.00296 -0.01124 -0.00828 -0.02855 D47 3.12331 0.00037 0.00233 -0.00625 -0.00394 3.11937 D48 -3.13635 0.00018 0.00176 -0.00602 -0.00425 -3.14060 D49 0.02904 0.00001 0.00187 0.00583 0.00778 0.03682 D50 0.01059 -0.00037 -0.00250 0.00602 0.00351 0.01410 D51 -3.10721 -0.00053 -0.00239 0.01786 0.01554 -3.09167 D52 0.01446 -0.00017 -0.00151 0.00689 0.00536 0.01981 D53 -3.13866 -0.00012 -0.00080 0.00339 0.00256 -3.13610 D54 -3.12912 -0.00015 -0.00088 0.00188 0.00101 -3.12811 D55 0.00094 -0.00010 -0.00018 -0.00161 -0.00179 -0.00085 D56 0.00127 -0.00010 -0.00040 0.00248 0.00204 0.00331 D57 3.13293 0.00005 0.00043 -0.00279 -0.00238 3.13054 D58 -3.12875 -0.00014 -0.00110 0.00603 0.00491 -3.12384 D59 0.00291 0.00001 -0.00028 0.00076 0.00048 0.00339 D60 -0.01086 0.00011 0.00087 -0.00776 -0.00689 -0.01776 D61 3.12989 0.00017 0.00119 -0.01072 -0.00951 3.12038 D62 3.14067 -0.00005 0.00004 -0.00252 -0.00250 3.13817 D63 -0.00176 0.00002 0.00036 -0.00547 -0.00512 -0.00688 D64 0.00488 0.00013 0.00060 0.00351 0.00410 0.00898 D65 3.12246 0.00031 0.00062 -0.00826 -0.00755 3.11491 D66 -3.13588 0.00006 0.00027 0.00645 0.00669 -3.12919 D67 -0.01830 0.00024 0.00029 -0.00531 -0.00497 -0.02327 Item Value Threshold Converged? Maximum Force 0.017185 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.861971 0.001800 NO RMS Displacement 0.222939 0.001200 NO Predicted change in Energy=-6.805097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257668 -0.028526 -0.091539 2 6 0 0.222423 0.017229 1.443303 3 6 0 1.454504 -0.079520 2.284431 4 6 0 2.659314 -0.682258 1.868856 5 6 0 3.743931 -0.730637 2.745632 6 6 0 3.652272 -0.176563 4.025623 7 6 0 2.455490 0.418993 4.442321 8 6 0 1.363503 0.456161 3.582888 9 1 0 0.427234 0.904813 3.896148 10 1 0 2.375576 0.848688 5.437361 11 1 0 4.506719 -0.208046 4.697346 12 1 0 4.668163 -1.201500 2.421969 13 1 0 2.721455 -1.129023 0.878721 14 8 0 -0.893512 0.228095 1.922957 15 6 0 0.824458 1.227693 -0.688931 16 6 0 0.026963 2.377349 -0.818603 17 6 0 0.561329 3.547637 -1.356768 18 6 0 1.892867 3.571538 -1.792524 19 6 0 2.677266 2.416598 -1.687747 20 6 0 2.147129 1.252169 -1.133754 21 1 0 2.766187 0.342174 -1.079734 22 1 0 3.705013 2.418404 -2.040731 23 1 0 2.312377 4.476983 -2.222216 24 1 0 -0.063333 4.432085 -1.447502 25 1 0 -1.009165 2.354797 -0.492198 26 8 0 0.905585 -1.156421 -0.673212 27 1 0 0.519104 -1.944910 -0.257558 28 1 0 -0.813749 -0.081406 -0.291484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535928 0.000000 3 C 2.660874 1.494951 0.000000 4 C 3.168346 2.570761 1.409810 0.000000 5 C 4.549344 3.828366 2.424487 1.395519 0.000000 6 C 5.338190 4.297650 2.805593 2.427619 1.397775 7 C 5.058318 3.760599 2.430427 2.806602 2.420843 8 C 3.867714 2.464254 1.407560 2.431672 2.788534 9 H 4.098966 2.616525 2.149843 3.407475 3.872837 10 H 5.985296 4.613013 3.413343 3.893396 3.407649 11 H 6.404692 5.384676 3.892903 3.411472 2.159660 12 H 5.210187 4.712503 3.406664 2.147328 1.086588 13 H 2.867534 2.806743 2.163942 1.088038 2.165531 14 O 2.334365 1.232819 2.395510 3.668002 4.806437 15 C 1.502070 2.524696 3.308572 3.681967 4.914734 16 C 2.523902 3.274842 4.207481 4.849010 6.014915 17 C 3.805517 4.518743 5.216547 5.718235 6.727725 18 C 4.304380 5.088622 5.490351 5.664620 6.521504 19 C 3.792224 4.646149 4.848087 4.717272 5.540552 20 C 2.509274 3.445402 3.733245 3.608325 4.640144 21 H 2.721510 3.597504 3.635374 3.123310 4.091496 22 H 4.655212 5.480197 5.478270 5.098281 5.729507 23 H 5.390846 6.139490 6.465874 6.593557 7.338131 24 H 4.673193 5.284825 6.048615 6.675893 7.663638 25 H 2.728666 3.275240 4.439057 5.315639 6.526513 26 O 1.424882 2.514716 3.195102 3.124501 4.463854 27 H 1.941247 2.613606 3.288824 3.270539 4.570900 28 H 1.091196 2.023084 3.432246 4.134037 5.515254 6 7 8 9 10 6 C 0.000000 7 C 1.400218 0.000000 8 C 2.415537 1.390123 0.000000 9 H 3.403970 2.155957 1.084445 0.000000 10 H 2.161967 1.086798 2.148822 2.484859 0.000000 11 H 1.087328 2.160036 3.400440 4.303786 2.491201 12 H 2.157368 3.406426 3.875093 4.959359 4.307182 13 H 3.417102 3.894397 3.416045 4.301721 4.981181 14 O 5.024849 4.195170 2.810961 2.468967 4.839742 15 C 5.674107 5.444631 4.374274 4.613566 6.330961 16 C 6.567485 6.116390 4.985021 4.955548 6.854916 17 C 7.238351 6.856070 5.882254 5.881805 7.532331 18 C 7.141050 7.009163 6.235452 6.451394 7.740681 19 C 6.349623 6.451150 5.774849 6.207094 7.301816 20 C 5.561106 5.646404 4.847104 5.327158 6.587453 21 H 5.207581 5.531322 4.870376 5.526904 6.548409 22 H 6.598279 6.898472 6.399856 6.948476 7.755854 23 H 7.904827 7.804089 7.125069 7.331339 8.475708 24 H 8.062286 7.559061 6.568765 6.421597 8.135745 25 H 6.967603 6.332507 5.083375 4.839760 6.991745 26 O 5.530231 5.572504 4.574330 5.035529 6.597002 27 H 5.593696 5.605933 4.607296 5.038119 6.609295 28 H 6.212231 5.774706 4.476625 4.477603 6.622427 11 12 13 14 15 11 H 0.000000 12 H 2.488043 0.000000 13 H 4.314772 2.485263 0.000000 14 O 6.086867 5.764111 4.000023 0.000000 15 C 6.680746 5.509332 3.407381 3.282160 0.000000 16 C 7.561625 6.697029 4.736649 3.603153 1.405177 17 C 8.143928 7.327976 5.615578 4.887997 2.428454 18 C 7.952099 6.945941 5.469679 5.722527 2.802325 19 C 7.141783 5.826153 4.377230 5.529664 2.417442 20 C 6.457679 5.001927 3.170171 4.431445 1.395681 21 H 6.058617 4.273449 2.449892 4.735247 2.169604 22 H 7.276170 5.826410 4.698386 6.454045 3.397463 23 H 8.639732 7.704761 6.419537 6.746349 3.888798 24 H 8.954069 8.312469 6.640203 5.451855 3.410533 25 H 7.995280 7.305591 5.285258 3.220126 2.161306 26 O 6.535325 4.872285 2.388856 3.448728 2.385545 27 H 6.593091 4.994718 2.609053 3.387046 3.216322 28 H 7.294645 6.218424 3.868405 2.237387 2.134344 16 17 18 19 20 16 C 0.000000 17 C 1.394541 0.000000 18 C 2.419961 1.401231 0.000000 19 C 2.789455 2.421980 1.400052 0.000000 20 C 2.420838 2.798869 2.424479 1.394219 0.000000 21 H 3.422495 3.900402 3.420460 2.163520 1.101926 22 H 3.875995 3.409651 2.162220 1.086675 2.147024 23 H 3.406128 2.163065 1.086487 2.159626 3.407562 24 H 2.150723 1.086593 2.164786 3.410394 3.885415 25 H 1.086559 2.153324 3.404864 3.875943 3.404346 26 O 3.644262 4.765913 4.957941 4.115167 2.748606 27 H 4.386216 5.601617 5.888509 5.072066 3.693169 28 H 2.651438 4.024379 4.787786 4.514063 3.354794 21 22 23 24 25 21 H 0.000000 22 H 2.472982 0.000000 23 H 4.313682 2.492010 0.000000 24 H 4.986864 4.313613 2.499239 0.000000 25 H 4.318464 4.962406 4.304565 2.474335 0.000000 26 O 2.423404 4.741970 6.009468 5.724485 4.003459 27 H 3.310001 5.689308 6.951001 6.513161 4.569260 28 H 3.690081 5.452350 5.854852 4.719227 2.452256 26 27 28 26 O 0.000000 27 H 0.971520 0.000000 28 H 2.063367 2.291352 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730441 1.369412 0.786816 2 6 0 0.545724 1.474848 -0.061335 3 6 0 1.599185 0.414214 -0.073818 4 6 0 1.814013 -0.509659 0.969192 5 6 0 2.840138 -1.448834 0.857431 6 6 0 3.647822 -1.491267 -0.282578 7 6 0 3.439220 -0.572168 -1.318123 8 6 0 2.431359 0.378955 -1.208485 9 1 0 2.265423 1.103543 -1.998078 10 1 0 4.065526 -0.596731 -2.205967 11 1 0 4.436924 -2.234661 -0.366040 12 1 0 3.004774 -2.154739 1.666917 13 1 0 1.195664 -0.462068 1.863176 14 8 0 0.590178 2.462832 -0.797375 15 6 0 -1.693010 0.349627 0.248567 16 6 0 -2.531446 0.663719 -0.834436 17 6 0 -3.411040 -0.291138 -1.343658 18 6 0 -3.477004 -1.562565 -0.758364 19 6 0 -2.660382 -1.864010 0.338179 20 6 0 -1.769063 -0.914299 0.835620 21 1 0 -1.149673 -1.154419 1.714790 22 1 0 -2.717661 -2.840258 0.812016 23 1 0 -4.167430 -2.307751 -1.143673 24 1 0 -4.051026 -0.038628 -2.184693 25 1 0 -2.489048 1.653777 -1.280079 26 8 0 -0.542976 1.144954 2.181364 27 1 0 0.088528 1.815962 2.489262 28 1 0 -1.130068 2.372677 0.630395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8563967 0.3571841 0.3288119 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.4109378939 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.013420 0.017428 0.003601 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.143688125 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0096 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 -0.010529944 -0.007172907 -0.005154043 2 6 -0.006885349 0.004098962 0.004204626 3 6 -0.002937853 -0.000566579 0.003983550 4 6 -0.005463963 0.001422202 -0.000025916 5 6 0.000920218 -0.000018674 -0.000987148 6 6 -0.002164290 0.000544834 -0.001047885 7 6 0.002024152 -0.000971431 -0.000107841 8 6 0.001701941 -0.001013031 -0.000447332 9 1 -0.000687044 -0.000149057 -0.000643159 10 1 0.000329923 -0.000078531 -0.000061598 11 1 -0.000192022 -0.000302118 -0.000485682 12 1 0.000235454 -0.000137887 0.000380896 13 1 0.000725323 0.001571689 0.002463077 14 8 0.015017461 -0.001417893 0.003762063 15 6 0.000354696 0.003962281 -0.002411031 16 6 0.003520095 -0.001724196 0.002031059 17 6 0.003801245 -0.001390180 -0.001132420 18 6 -0.001252981 -0.002947716 0.000965162 19 6 -0.001517984 0.003759817 -0.000456241 20 6 0.008923375 -0.005658463 -0.002104143 21 1 -0.007376113 0.009718812 0.000268275 22 1 0.000114331 0.000893438 -0.000151350 23 1 -0.000143560 0.000248657 0.000039356 24 1 0.000343615 0.000218977 -0.000215118 25 1 -0.000138184 -0.000679966 0.000679295 26 8 0.004600115 -0.003506634 0.006111222 27 1 0.000680962 -0.000406775 -0.001988387 28 1 -0.004003618 0.001702370 -0.007469288 ------------------------------------------------------------------- Cartesian Forces: Max 0.015017461 RMS 0.003619943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012719735 RMS 0.003086138 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.05D-03 DEPred=-6.81D-03 R= 1.54D-01 Trust test= 1.54D-01 RLast= 5.52D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00512 0.00640 0.01157 0.01493 Eigenvalues --- 0.01616 0.01714 0.02048 0.02113 0.02125 Eigenvalues --- 0.02125 0.02132 0.02134 0.02137 0.02143 Eigenvalues --- 0.02146 0.02147 0.02149 0.02150 0.02155 Eigenvalues --- 0.02168 0.02360 0.02397 0.06660 0.07281 Eigenvalues --- 0.07828 0.15972 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16078 0.16173 0.19004 0.20482 0.21962 Eigenvalues --- 0.22002 0.22007 0.22020 0.22761 0.23563 Eigenvalues --- 0.23855 0.26198 0.28277 0.29789 0.32409 Eigenvalues --- 0.33569 0.34725 0.35020 0.35172 0.35173 Eigenvalues --- 0.35183 0.35201 0.35216 0.35236 0.35368 Eigenvalues --- 0.36898 0.38161 0.40486 0.41498 0.41784 Eigenvalues --- 0.42077 0.42809 0.44627 0.45580 0.45771 Eigenvalues --- 0.46163 0.46273 0.46324 0.46573 0.46912 Eigenvalues --- 0.52894 0.59019 0.88556 RFO step: Lambda=-2.26453178D-03 EMin= 3.18507719D-03 Quartic linear search produced a step of -0.44127. Iteration 1 RMS(Cart)= 0.07249733 RMS(Int)= 0.00149468 Iteration 2 RMS(Cart)= 0.00322627 RMS(Int)= 0.00039581 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00039580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 0.01102 0.01808 0.01967 0.03775 2.94023 R2 2.83850 0.00884 0.00994 0.01531 0.02525 2.86375 R3 2.69264 0.00381 0.00694 0.00256 0.00950 2.70213 R4 2.06206 0.00522 0.01004 0.00346 0.01351 2.07557 R5 2.82505 -0.00287 0.01218 -0.00110 0.01108 2.83612 R6 2.32969 -0.01237 -0.01548 -0.00314 -0.01862 2.31107 R7 2.66415 -0.00477 -0.00230 -0.00563 -0.00792 2.65624 R8 2.65990 -0.00153 -0.00266 0.00107 -0.00160 2.65831 R9 2.63715 -0.00128 0.00073 -0.00175 -0.00100 2.63614 R10 2.05609 -0.00285 -0.00557 -0.00505 -0.01062 2.04548 R11 2.64141 -0.00185 -0.00233 -0.00242 -0.00475 2.63666 R12 2.05335 0.00015 -0.00009 0.00034 0.00025 2.05361 R13 2.64603 -0.00172 -0.00266 -0.00198 -0.00464 2.64139 R14 2.05475 -0.00044 -0.00047 -0.00043 -0.00090 2.05385 R15 2.62695 0.00075 0.00078 0.00059 0.00135 2.62830 R16 2.05375 -0.00011 -0.00018 -0.00009 -0.00028 2.05347 R17 2.04930 0.00035 0.00119 -0.00044 0.00075 2.05006 R18 2.65540 -0.00437 -0.00698 -0.00136 -0.00834 2.64706 R19 2.63745 0.00353 0.00579 0.00327 0.00907 2.64652 R20 2.63530 -0.00005 0.00111 -0.00084 0.00027 2.63557 R21 2.05330 0.00035 0.00130 -0.00014 0.00116 2.05446 R22 2.64794 -0.00415 -0.00631 -0.00363 -0.00995 2.63799 R23 2.05336 0.00000 0.00012 -0.00004 0.00007 2.05344 R24 2.64572 -0.00448 -0.00318 -0.00472 -0.00790 2.63781 R25 2.05316 0.00014 0.00036 0.00010 0.00046 2.05362 R26 2.63469 0.00159 -0.00012 0.00213 0.00201 2.63671 R27 2.05352 0.00016 0.00019 0.00018 0.00037 2.05389 R28 2.08234 -0.01216 -0.01837 -0.01308 -0.03145 2.05089 R29 1.83591 -0.00079 -0.00065 -0.00102 -0.00167 1.83424 A1 1.96186 -0.00356 0.00678 -0.02457 -0.01760 1.94427 A2 2.02857 -0.00575 -0.04612 0.00864 -0.03813 1.99044 A3 1.73353 0.00733 0.05616 0.01413 0.07016 1.80369 A4 1.90506 0.00470 0.00734 -0.00365 0.00340 1.90845 A5 1.91575 -0.00342 -0.02162 -0.00096 -0.02154 1.89421 A6 1.91061 0.00071 0.00002 0.00863 0.00788 1.91849 A7 2.14291 -0.00355 -0.02178 0.02538 0.00252 2.14542 A8 1.99837 0.01272 0.04746 -0.00548 0.04089 2.03926 A9 2.13908 -0.00910 -0.02605 -0.01347 -0.04058 2.09849 A10 2.17261 -0.00554 0.00393 -0.00032 0.00366 2.17626 A11 2.02764 0.00549 0.00131 0.00247 0.00383 2.03147 A12 2.08275 0.00005 -0.00563 -0.00198 -0.00754 2.07521 A13 2.08728 0.00182 0.00619 0.00343 0.00956 2.09684 A14 2.08588 -0.00018 0.00791 -0.00054 0.00727 2.09315 A15 2.10961 -0.00163 -0.01424 -0.00209 -0.01643 2.09318 A16 2.10671 -0.00128 -0.00364 -0.00111 -0.00472 2.10200 A17 2.08169 0.00106 0.00341 0.00079 0.00419 2.08588 A18 2.09477 0.00022 0.00022 0.00032 0.00054 2.09531 A19 2.09112 0.00049 0.00030 0.00004 0.00034 2.09147 A20 2.09753 -0.00063 -0.00073 -0.00128 -0.00201 2.09552 A21 2.09453 0.00015 0.00041 0.00125 0.00166 2.09620 A22 2.09300 -0.00031 0.00035 0.00006 0.00039 2.09339 A23 2.09842 -0.00017 -0.00156 0.00001 -0.00154 2.09688 A24 2.09175 0.00049 0.00122 -0.00006 0.00116 2.09292 A25 2.10524 -0.00075 0.00238 -0.00029 0.00208 2.10732 A26 2.07116 -0.00052 -0.00563 -0.00007 -0.00570 2.06546 A27 2.10676 0.00128 0.00326 0.00038 0.00364 2.11040 A28 2.10226 -0.00497 -0.00908 -0.01157 -0.02073 2.08153 A29 2.09327 0.00820 0.01402 0.01709 0.03103 2.12430 A30 2.08759 -0.00322 -0.00492 -0.00529 -0.01028 2.07731 A31 2.09987 0.00134 0.00325 0.00204 0.00529 2.10515 A32 2.09035 -0.00151 -0.00210 -0.00304 -0.00514 2.08521 A33 2.09295 0.00017 -0.00114 0.00100 -0.00013 2.09281 A34 2.09261 0.00153 0.00068 0.00242 0.00308 2.09569 A35 2.08865 -0.00029 0.00120 -0.00051 0.00070 2.08934 A36 2.10184 -0.00124 -0.00186 -0.00187 -0.00373 2.09812 A37 2.08869 -0.00014 0.00014 -0.00116 -0.00105 2.08765 A38 2.09915 -0.00018 -0.00108 0.00030 -0.00078 2.09837 A39 2.09525 0.00032 0.00096 0.00093 0.00190 2.09715 A40 2.10095 -0.00039 -0.00063 0.00010 -0.00055 2.10041 A41 2.09925 -0.00071 -0.00266 -0.00132 -0.00397 2.09528 A42 2.08298 0.00110 0.00329 0.00122 0.00452 2.08749 A43 2.09629 0.00090 0.00157 0.00225 0.00382 2.10010 A44 2.09705 -0.00141 -0.00592 -0.00261 -0.00852 2.08853 A45 2.08929 0.00052 0.00449 0.00029 0.00480 2.09409 A46 1.86178 0.00320 0.01142 0.00397 0.01539 1.87717 D1 -1.25762 -0.00089 -0.02900 -0.03603 -0.06662 -1.32425 D2 1.80495 -0.00037 -0.03505 0.05273 0.01794 1.82289 D3 0.95508 -0.00257 -0.05126 -0.05627 -0.10879 0.84630 D4 -2.26553 -0.00205 -0.05732 0.03249 -0.02422 -2.28975 D5 3.00099 0.00045 -0.03958 -0.03312 -0.07263 2.92836 D6 -0.21962 0.00097 -0.04564 0.05565 0.01193 -0.20769 D7 -1.39631 -0.00293 -0.08713 0.09936 0.01219 -1.38412 D8 1.75850 -0.00357 -0.09060 0.07917 -0.01156 1.74694 D9 2.60949 0.00377 -0.03689 0.11061 0.07356 2.68305 D10 -0.51889 0.00313 -0.04036 0.09042 0.04982 -0.46907 D11 0.51542 0.00209 -0.02829 0.10286 0.07490 0.59032 D12 -2.61296 0.00145 -0.03176 0.08268 0.05116 -2.56180 D13 0.89238 0.00452 -0.04118 0.08608 0.04485 0.93723 D14 3.13310 -0.00098 -0.06178 0.05579 -0.00628 3.12683 D15 -1.05285 -0.00185 -0.08373 0.05763 -0.02576 -1.07861 D16 -0.41785 0.00175 -0.02915 0.14419 0.11375 -0.30410 D17 2.74451 0.00166 -0.01609 0.13433 0.11684 2.86135 D18 2.80907 0.00020 -0.02649 0.04778 0.02269 2.83176 D19 -0.31176 0.00010 -0.01343 0.03791 0.02578 -0.28598 D20 -3.12773 -0.00020 0.00648 -0.00666 -0.00023 -3.12796 D21 -0.01679 0.00020 0.00181 0.02298 0.02498 0.00818 D22 -0.00751 -0.00004 -0.00677 0.00355 -0.00326 -0.01077 D23 3.10343 0.00035 -0.01145 0.03319 0.02194 3.12537 D24 -3.13839 -0.00007 -0.00882 0.00281 -0.00598 3.13882 D25 -0.00480 0.00007 -0.00743 0.00622 -0.00122 -0.00602 D26 0.02284 -0.00008 0.00326 -0.00654 -0.00321 0.01963 D27 -3.12676 0.00005 0.00464 -0.00313 0.00155 -3.12521 D28 -0.01098 0.00014 0.00548 0.00228 0.00773 -0.00325 D29 3.13549 0.00003 -0.00069 0.00439 0.00364 3.13913 D30 -3.12150 -0.00029 0.00969 -0.02780 -0.01790 -3.13939 D31 0.02497 -0.00040 0.00352 -0.02569 -0.02199 0.00299 D32 0.01443 -0.00012 -0.00051 -0.00522 -0.00570 0.00873 D33 -3.12823 -0.00015 -0.00492 -0.00188 -0.00680 -3.13503 D34 -3.13208 -0.00001 0.00569 -0.00734 -0.00157 -3.13365 D35 0.00845 -0.00004 0.00128 -0.00400 -0.00268 0.00577 D36 0.00089 0.00000 -0.00307 0.00224 -0.00084 0.00005 D37 3.13774 0.00004 -0.00298 0.00429 0.00130 3.13904 D38 -3.13964 0.00002 0.00134 -0.00109 0.00027 -3.13937 D39 -0.00278 0.00006 0.00143 0.00096 0.00240 -0.00038 D40 -0.01955 0.00010 0.00157 0.00363 0.00519 -0.01436 D41 3.13021 -0.00002 0.00019 0.00015 0.00035 3.13057 D42 3.12677 0.00006 0.00149 0.00159 0.00306 3.12983 D43 -0.00666 -0.00006 0.00010 -0.00189 -0.00177 -0.00843 D44 3.12621 -0.00010 0.00014 -0.00509 -0.00464 3.12157 D45 -0.00905 -0.00019 -0.00178 -0.00569 -0.00721 -0.01627 D46 -0.02855 0.00063 0.00366 0.01520 0.01877 -0.00978 D47 3.11937 0.00054 0.00174 0.01460 0.01620 3.13557 D48 -3.14060 0.00022 0.00188 0.00887 0.01098 -3.12961 D49 0.03682 -0.00003 -0.00343 0.01105 0.00778 0.04460 D50 0.01410 -0.00040 -0.00155 -0.01110 -0.01262 0.00147 D51 -3.09167 -0.00065 -0.00686 -0.00892 -0.01583 -3.10749 D52 0.01981 -0.00033 -0.00236 -0.00856 -0.01091 0.00890 D53 -3.13610 -0.00017 -0.00113 -0.00451 -0.00567 3.14141 D54 -3.12811 -0.00024 -0.00045 -0.00798 -0.00835 -3.13647 D55 -0.00085 -0.00009 0.00079 -0.00393 -0.00311 -0.00395 D56 0.00331 -0.00006 -0.00090 -0.00198 -0.00293 0.00039 D57 3.13054 0.00019 0.00105 0.00345 0.00446 3.13500 D58 -3.12384 -0.00023 -0.00216 -0.00607 -0.00824 -3.13208 D59 0.00339 0.00003 -0.00021 -0.00065 -0.00085 0.00254 D60 -0.01776 0.00030 0.00304 0.00608 0.00909 -0.00867 D61 3.12038 0.00030 0.00420 0.00491 0.00914 3.12952 D62 3.13817 0.00005 0.00111 0.00067 0.00173 3.13989 D63 -0.00688 0.00005 0.00226 -0.00049 0.00178 -0.00510 D64 0.00898 -0.00007 -0.00181 0.00051 -0.00124 0.00774 D65 3.11491 0.00014 0.00333 -0.00172 0.00170 3.11661 D66 -3.12919 -0.00007 -0.00295 0.00166 -0.00128 -3.13047 D67 -0.02327 0.00014 0.00219 -0.00056 0.00166 -0.02160 Item Value Threshold Converged? Maximum Force 0.012720 0.000450 NO RMS Force 0.003086 0.000300 NO Maximum Displacement 0.277583 0.001800 NO RMS Displacement 0.071909 0.001200 NO Predicted change in Energy=-2.922173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252243 -0.011474 -0.086967 2 6 0 0.228767 0.106742 1.464262 3 6 0 1.457629 -0.044118 2.312540 4 6 0 2.658117 -0.636204 1.883554 5 6 0 3.739071 -0.741656 2.759000 6 6 0 3.641237 -0.258440 4.064254 7 6 0 2.449290 0.325947 4.501849 8 6 0 1.365343 0.423935 3.635890 9 1 0 0.429526 0.865284 3.961989 10 1 0 2.366768 0.701798 5.518086 11 1 0 4.489225 -0.338227 4.739382 12 1 0 4.661606 -1.203336 2.417318 13 1 0 2.742289 -1.015677 0.873333 14 8 0 -0.855678 0.327104 1.984908 15 6 0 0.833227 1.232957 -0.727578 16 6 0 0.028841 2.371436 -0.865287 17 6 0 0.541680 3.539537 -1.428923 18 6 0 1.864751 3.579970 -1.872278 19 6 0 2.668745 2.445659 -1.748230 20 6 0 2.159333 1.279796 -1.175449 21 1 0 2.782317 0.394081 -1.103038 22 1 0 3.696472 2.465724 -2.101309 23 1 0 2.265109 4.486903 -2.317438 24 1 0 -0.095465 4.414085 -1.528823 25 1 0 -1.003354 2.341428 -0.525265 26 8 0 0.946938 -1.162887 -0.573055 27 1 0 0.564310 -1.941257 -0.137308 28 1 0 -0.811567 -0.076515 -0.352363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555904 0.000000 3 C 2.685453 1.500812 0.000000 4 C 3.171982 2.574785 1.405619 0.000000 5 C 4.559678 3.836452 2.427110 1.394987 0.000000 6 C 5.364598 4.305609 2.807593 2.421711 1.395262 7 C 5.098833 3.769046 2.431751 2.797287 2.416782 8 C 3.910018 2.471515 1.406714 2.421950 2.786059 9 H 4.146586 2.618077 2.145854 3.397202 3.870728 10 H 6.032959 4.621540 3.414447 3.883936 3.402842 11 H 6.430586 5.392208 3.894436 3.405511 2.155783 12 H 5.209075 4.719606 3.408846 2.149538 1.086722 13 H 2.851479 2.815460 2.159999 1.082419 2.150442 14 O 2.373771 1.222968 2.365700 3.644858 4.780501 15 C 1.515432 2.537301 3.356057 3.693507 4.949672 16 C 2.516734 3.255090 4.239684 4.849239 6.049182 17 C 3.807138 4.500280 5.261187 5.734860 6.789007 18 C 4.322729 5.086478 5.550897 5.701914 6.605926 19 C 3.825805 4.663061 4.914840 4.763176 5.623140 20 C 2.547384 3.474366 3.796209 3.643808 4.696991 21 H 2.756475 3.632384 3.689579 3.161747 4.137706 22 H 4.696467 5.504823 5.549215 5.155509 5.823375 23 H 5.409439 6.134637 6.528314 6.636943 7.435094 24 H 4.667486 5.255178 6.086357 6.688194 7.724685 25 H 2.702735 3.235763 4.449764 5.298591 6.540825 26 O 1.429907 2.505672 3.136735 3.039812 4.367612 27 H 1.955500 2.621434 3.224734 3.189212 4.461698 28 H 1.098343 2.101430 3.500287 4.165487 5.552594 6 7 8 9 10 6 C 0.000000 7 C 1.397762 0.000000 8 C 2.414296 1.390836 0.000000 9 H 3.404160 2.159115 1.084843 0.000000 10 H 2.158694 1.086652 2.150051 2.490195 0.000000 11 H 1.086852 2.158445 3.399591 4.305106 2.488545 12 H 2.155546 3.402693 3.872761 4.957388 4.302392 13 H 3.400513 3.879682 3.405905 4.292632 4.966334 14 O 4.988866 4.154251 2.769125 2.418726 4.796655 15 C 5.750725 5.548084 4.469622 4.721249 6.453077 16 C 6.653272 6.232877 5.083267 5.072636 7.000075 17 C 7.362532 7.010007 6.003143 6.018816 7.722995 18 C 7.289150 7.180518 6.367879 6.593031 7.946910 19 C 6.484047 6.603396 5.897032 6.333901 7.478743 20 C 5.658329 5.764166 4.950949 5.436664 6.721646 21 H 5.278677 5.615186 4.946327 5.604655 6.641285 22 H 6.740793 7.052362 6.520623 7.070921 7.933142 23 H 8.070812 7.990629 7.263567 7.477747 8.702460 24 H 8.190113 7.717361 6.688013 6.558858 8.336822 25 H 7.028173 6.422989 5.157782 4.936354 7.111132 26 O 5.438925 5.498030 4.517553 4.994779 6.526482 27 H 5.472885 5.496830 4.524689 4.969816 6.497544 28 H 6.274318 5.861616 4.571166 4.587040 6.720845 11 12 13 14 15 11 H 0.000000 12 H 2.483971 0.000000 13 H 4.296168 2.470401 0.000000 14 O 6.049610 5.741920 3.998003 0.000000 15 C 6.761848 5.521085 3.356157 3.321227 0.000000 16 C 7.658304 6.709471 4.675269 3.617358 1.400762 17 C 8.286625 7.366288 5.558150 4.891480 2.428414 18 C 8.121218 7.007357 5.424797 5.732343 2.807641 19 C 7.290630 5.885444 4.342678 5.553932 2.425182 20 C 6.559849 5.033417 3.131539 4.470544 1.400479 21 H 6.130553 4.298415 2.427975 4.772306 2.154910 22 H 7.435432 5.900125 4.677511 6.480196 3.406615 23 H 8.833306 7.780741 6.378645 6.749328 3.894369 24 H 9.104628 8.352076 6.580693 5.443128 3.409404 25 H 8.066318 7.301775 5.220734 3.221843 2.154685 26 O 6.438156 4.768933 2.310194 3.465930 2.403514 27 H 6.461948 4.884514 2.573264 3.415498 3.239810 28 H 7.354778 6.236705 3.874823 2.372275 2.135615 16 17 18 19 20 16 C 0.000000 17 C 1.394686 0.000000 18 C 2.417675 1.395964 0.000000 19 C 2.784636 2.413075 1.395871 0.000000 20 C 2.413893 2.790606 2.421394 1.395284 0.000000 21 H 3.398248 3.875635 3.403461 2.153635 1.085285 22 H 3.871455 3.399690 2.156201 1.086871 2.150916 23 H 3.403651 2.158048 1.086730 2.157220 3.406005 24 H 2.151313 1.086632 2.157813 3.400544 3.877210 25 H 1.087172 2.153879 3.402126 3.871799 3.398881 26 O 3.663297 4.796826 5.002505 4.167406 2.792755 27 H 4.406359 5.630975 5.931712 5.125305 3.741258 28 H 2.638530 4.008252 4.779403 4.519113 3.367981 21 22 23 24 25 21 H 0.000000 22 H 2.474657 0.000000 23 H 4.300403 2.486097 0.000000 24 H 4.962193 4.301469 2.489884 0.000000 25 H 4.296195 4.958602 4.300907 2.475339 0.000000 26 O 2.464478 4.802324 6.058101 5.753496 4.010754 27 H 3.362439 5.752323 6.997637 6.539265 4.577059 28 H 3.701483 5.462985 5.843992 4.697057 2.431691 26 27 28 26 O 0.000000 27 H 0.970638 0.000000 28 H 2.078762 2.327348 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727937 1.304527 0.895430 2 6 0 0.532968 1.444209 -0.005373 3 6 0 1.608678 0.399683 -0.070562 4 6 0 1.796972 -0.615410 0.883323 5 6 0 2.840548 -1.529447 0.736790 6 6 0 3.703117 -1.448000 -0.356873 7 6 0 3.527740 -0.437987 -1.307059 8 6 0 2.495072 0.481975 -1.159773 9 1 0 2.350712 1.278276 -1.882233 10 1 0 4.198030 -0.368418 -2.159516 11 1 0 4.510480 -2.167026 -0.468292 12 1 0 2.978145 -2.308761 1.481573 13 1 0 1.133890 -0.684922 1.736038 14 8 0 0.624234 2.464703 -0.673141 15 6 0 -1.725855 0.330288 0.302513 16 6 0 -2.563183 0.755437 -0.736845 17 6 0 -3.475238 -0.124398 -1.319249 18 6 0 -3.568561 -1.439764 -0.861188 19 6 0 -2.744925 -1.867072 0.181638 20 6 0 -1.825342 -0.990254 0.758157 21 1 0 -1.204153 -1.321720 1.584050 22 1 0 -2.819488 -2.886396 0.551379 23 1 0 -4.282624 -2.125697 -1.309064 24 1 0 -4.117849 0.221090 -2.124517 25 1 0 -2.496094 1.780606 -1.092469 26 8 0 -0.441261 0.926742 2.244404 27 1 0 0.208381 1.557854 2.593404 28 1 0 -1.167535 2.310832 0.873978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8807638 0.3481304 0.3219106 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.2373504163 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999162 -0.040707 -0.000880 0.004208 Ang= -4.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.146561168 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 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 -0.000952258 -0.002724086 -0.001083095 2 6 -0.000068009 -0.005353491 0.000410797 3 6 -0.000407258 0.000988161 0.000032774 4 6 -0.000419598 0.002000474 -0.000744826 5 6 0.000260648 -0.000248515 -0.000321282 6 6 0.000042657 -0.000137098 -0.000026581 7 6 -0.000300628 -0.000101327 -0.000060479 8 6 0.000183960 -0.000211159 0.000323323 9 1 -0.000041929 0.000017438 -0.000133180 10 1 0.000000146 0.000051121 -0.000023704 11 1 0.000022527 -0.000018155 0.000023461 12 1 -0.000007662 -0.000041335 0.000055548 13 1 -0.000456999 -0.000402786 -0.000408537 14 8 0.000307156 0.003352116 -0.000728970 15 6 0.002092961 0.000900653 -0.000633054 16 6 0.000022328 0.000343448 0.001165993 17 6 -0.000073083 -0.000226497 0.000146132 18 6 0.000214025 -0.000044629 -0.000003022 19 6 -0.000248682 0.000091831 0.000018853 20 6 -0.000311696 -0.001066334 -0.000757020 21 1 -0.000459049 0.000658656 0.000322511 22 1 0.000032183 -0.000003759 0.000057229 23 1 -0.000082978 0.000050967 -0.000005686 24 1 -0.000048611 0.000031475 -0.000012097 25 1 -0.000127178 -0.000063693 0.000179170 26 8 0.001033933 0.001880578 0.002741548 27 1 -0.000286369 0.000105462 -0.000622161 28 1 0.000079463 0.000170485 0.000086357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005353491 RMS 0.000974180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327909 RMS 0.000713233 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.87D-03 DEPred=-2.92D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.2426D-01 9.0453D-01 Trust test= 9.83D-01 RLast= 3.02D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00528 0.00891 0.01175 0.01376 Eigenvalues --- 0.01609 0.01727 0.02049 0.02113 0.02125 Eigenvalues --- 0.02128 0.02131 0.02133 0.02137 0.02143 Eigenvalues --- 0.02146 0.02147 0.02148 0.02150 0.02155 Eigenvalues --- 0.02168 0.02324 0.02461 0.06722 0.07324 Eigenvalues --- 0.07883 0.15966 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16051 0.16152 0.18235 0.20388 0.21957 Eigenvalues --- 0.21996 0.22011 0.22013 0.22715 0.23571 Eigenvalues --- 0.23847 0.26154 0.28337 0.29886 0.32249 Eigenvalues --- 0.33509 0.34814 0.35019 0.35172 0.35173 Eigenvalues --- 0.35183 0.35201 0.35216 0.35236 0.35374 Eigenvalues --- 0.35854 0.40085 0.40576 0.41527 0.41799 Eigenvalues --- 0.42000 0.43707 0.45043 0.45602 0.45903 Eigenvalues --- 0.46096 0.46278 0.46432 0.46749 0.46979 Eigenvalues --- 0.52896 0.58576 0.88594 RFO step: Lambda=-2.59019043D-03 EMin= 2.23375688D-03 Quartic linear search produced a step of 0.03094. Iteration 1 RMS(Cart)= 0.12351609 RMS(Int)= 0.00507593 Iteration 2 RMS(Cart)= 0.01209407 RMS(Int)= 0.00064012 Iteration 3 RMS(Cart)= 0.00004296 RMS(Int)= 0.00063945 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00063945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94023 -0.00159 0.00117 0.00083 0.00200 2.94223 R2 2.86375 0.00073 0.00078 0.01321 0.01399 2.87774 R3 2.70213 -0.00195 0.00029 -0.00245 -0.00216 2.69997 R4 2.07557 -0.00011 0.00042 0.00032 0.00074 2.07631 R5 2.83612 -0.00183 0.00034 -0.00997 -0.00963 2.82649 R6 2.31107 0.00002 -0.00058 -0.00098 -0.00156 2.30952 R7 2.65624 -0.00100 -0.00024 -0.00788 -0.00812 2.64812 R8 2.65831 -0.00026 -0.00005 0.00088 0.00084 2.65914 R9 2.63614 -0.00006 -0.00003 -0.00181 -0.00184 2.63431 R10 2.04548 0.00049 -0.00033 -0.00019 -0.00052 2.04496 R11 2.63666 0.00023 -0.00015 -0.00056 -0.00071 2.63595 R12 2.05361 -0.00001 0.00001 0.00029 0.00030 2.05391 R13 2.64139 0.00047 -0.00014 -0.00003 -0.00018 2.64121 R14 2.05385 0.00003 -0.00003 -0.00008 -0.00011 2.05375 R15 2.62830 -0.00011 0.00004 0.00028 0.00032 2.62862 R16 2.05347 0.00000 -0.00001 -0.00004 -0.00005 2.05342 R17 2.05006 0.00000 0.00002 -0.00070 -0.00068 2.04938 R18 2.64706 -0.00007 -0.00026 0.00022 -0.00003 2.64703 R19 2.64652 -0.00080 0.00028 0.00071 0.00100 2.64752 R20 2.63557 -0.00030 0.00001 -0.00178 -0.00178 2.63380 R21 2.05446 0.00018 0.00004 0.00010 0.00014 2.05459 R22 2.63799 0.00009 -0.00031 -0.00180 -0.00212 2.63587 R23 2.05344 0.00006 0.00000 0.00004 0.00004 2.05347 R24 2.63781 0.00005 -0.00024 -0.00319 -0.00344 2.63437 R25 2.05362 0.00001 0.00001 0.00004 0.00005 2.05368 R26 2.63671 0.00005 0.00006 0.00179 0.00186 2.63857 R27 2.05389 0.00001 0.00001 0.00011 0.00012 2.05401 R28 2.05089 -0.00078 -0.00097 -0.01026 -0.01124 2.03966 R29 1.83424 -0.00025 -0.00005 -0.00169 -0.00174 1.83250 A1 1.94427 -0.00160 -0.00054 -0.04790 -0.04864 1.89563 A2 1.99044 -0.00036 -0.00118 0.01121 0.00927 1.99971 A3 1.80369 0.00044 0.00217 0.00389 0.00601 1.80970 A4 1.90845 0.00070 0.00011 -0.00747 -0.00775 1.90070 A5 1.89421 0.00015 -0.00067 0.01616 0.01548 1.90969 A6 1.91849 0.00070 0.00024 0.02688 0.02694 1.94543 A7 2.14542 -0.00333 0.00008 -0.00180 -0.00590 2.13952 A8 2.03926 0.00103 0.00127 -0.01005 -0.01289 2.02637 A9 2.09849 0.00231 -0.00126 0.01268 0.00709 2.10558 A10 2.17626 -0.00298 0.00011 -0.02054 -0.02058 2.15568 A11 2.03147 0.00221 0.00012 0.01656 0.01652 2.04799 A12 2.07521 0.00077 -0.00023 0.00464 0.00427 2.07948 A13 2.09684 0.00005 0.00030 0.00058 0.00086 2.09770 A14 2.09315 -0.00042 0.00023 -0.00816 -0.00795 2.08521 A15 2.09318 0.00037 -0.00051 0.00762 0.00710 2.10028 A16 2.10200 -0.00039 -0.00015 -0.00192 -0.00209 2.09991 A17 2.08588 0.00024 0.00013 0.00084 0.00098 2.08686 A18 2.09531 0.00015 0.00002 0.00108 0.00110 2.09641 A19 2.09147 0.00010 0.00001 0.00126 0.00123 2.09270 A20 2.09552 -0.00005 -0.00006 -0.00139 -0.00145 2.09407 A21 2.09620 -0.00005 0.00005 0.00015 0.00020 2.09640 A22 2.09339 -0.00001 0.00001 0.00034 0.00034 2.09373 A23 2.09688 0.00002 -0.00005 0.00044 0.00039 2.09727 A24 2.09292 -0.00002 0.00004 -0.00077 -0.00073 2.09219 A25 2.10732 -0.00052 0.00006 -0.00461 -0.00454 2.10278 A26 2.06546 0.00012 -0.00018 0.00302 0.00283 2.06829 A27 2.11040 0.00040 0.00011 0.00161 0.00171 2.11211 A28 2.08153 -0.00132 -0.00064 -0.01507 -0.01590 2.06563 A29 2.12430 0.00081 0.00096 0.01564 0.01639 2.14069 A30 2.07731 0.00050 -0.00032 -0.00089 -0.00137 2.07594 A31 2.10515 -0.00016 0.00016 -0.00023 -0.00006 2.10509 A32 2.08521 -0.00002 -0.00016 -0.00210 -0.00226 2.08295 A33 2.09281 0.00018 0.00000 0.00233 0.00233 2.09514 A34 2.09569 -0.00009 0.00010 0.00168 0.00175 2.09743 A35 2.08934 0.00003 0.00002 -0.00097 -0.00094 2.08840 A36 2.09812 0.00007 -0.00012 -0.00068 -0.00078 2.09734 A37 2.08765 -0.00002 -0.00003 -0.00042 -0.00049 2.08715 A38 2.09837 -0.00009 -0.00002 -0.00044 -0.00046 2.09791 A39 2.09715 0.00011 0.00006 0.00091 0.00097 2.09812 A40 2.10041 0.00005 -0.00002 0.00048 0.00046 2.10086 A41 2.09528 0.00000 -0.00012 -0.00035 -0.00047 2.09481 A42 2.08749 -0.00005 0.00014 -0.00012 0.00002 2.08751 A43 2.10010 -0.00028 0.00012 -0.00045 -0.00034 2.09977 A44 2.08853 -0.00002 -0.00026 -0.00052 -0.00082 2.08771 A45 2.09409 0.00030 0.00015 0.00134 0.00145 2.09554 A46 1.87717 0.00013 0.00048 0.00113 0.00160 1.87877 D1 -1.32425 0.00071 -0.00206 0.01298 0.01037 -1.31387 D2 1.82289 -0.00108 0.00056 -0.15936 -0.15829 1.66460 D3 0.84630 0.00008 -0.00337 -0.02704 -0.03092 0.81538 D4 -2.28975 -0.00171 -0.00075 -0.19939 -0.19958 -2.48933 D5 2.92836 0.00102 -0.00225 0.01393 0.01114 2.93950 D6 -0.20769 -0.00077 0.00037 -0.15841 -0.15752 -0.36521 D7 -1.38412 0.00048 0.00038 0.16778 0.16851 -1.21561 D8 1.74694 0.00027 -0.00036 0.13232 0.13230 1.87924 D9 2.68305 0.00159 0.00228 0.19401 0.19604 2.87909 D10 -0.46907 0.00138 0.00154 0.15855 0.15982 -0.30925 D11 0.59032 0.00024 0.00232 0.15616 0.15840 0.74873 D12 -2.56180 0.00003 0.00158 0.12070 0.12219 -2.43961 D13 0.93723 0.00125 0.00139 0.13567 0.13733 1.07456 D14 3.12683 -0.00058 -0.00019 0.07456 0.07422 -3.08214 D15 -1.07861 0.00045 -0.00080 0.10597 0.10504 -0.97357 D16 -0.30410 -0.00008 0.00352 0.05674 0.05974 -0.24436 D17 2.86135 -0.00029 0.00361 0.02364 0.02683 2.88818 D18 2.83176 0.00177 0.00070 0.23466 0.23579 3.06755 D19 -0.28598 0.00156 0.00080 0.20156 0.20288 -0.08310 D20 -3.12796 0.00000 -0.00001 -0.01157 -0.01126 -3.13922 D21 0.00818 -0.00030 0.00077 -0.00405 -0.00305 0.00513 D22 -0.01077 0.00024 -0.00010 0.02243 0.02235 0.01158 D23 3.12537 -0.00007 0.00068 0.02995 0.03056 -3.12725 D24 3.13882 -0.00006 -0.00018 0.01022 0.01041 -3.13396 D25 -0.00602 0.00001 -0.00004 0.01580 0.01606 0.01004 D26 0.01963 -0.00021 -0.00010 -0.02048 -0.02064 -0.00101 D27 -3.12521 -0.00013 0.00005 -0.01491 -0.01499 -3.14019 D28 -0.00325 -0.00013 0.00024 -0.00944 -0.00912 -0.01237 D29 3.13913 -0.00017 0.00011 -0.00559 -0.00547 3.13366 D30 -3.13939 0.00018 -0.00055 -0.01691 -0.01736 3.12644 D31 0.00299 0.00014 -0.00068 -0.01307 -0.01371 -0.01072 D32 0.00873 -0.00003 -0.00018 -0.00605 -0.00626 0.00247 D33 -3.13503 0.00000 -0.00021 0.00276 0.00250 -3.13253 D34 -3.13365 0.00001 -0.00005 -0.00991 -0.00993 3.13960 D35 0.00577 0.00005 -0.00008 -0.00110 -0.00117 0.00460 D36 0.00005 0.00006 -0.00003 0.00813 0.00806 0.00811 D37 3.13904 0.00008 0.00004 0.01035 0.01041 -3.13373 D38 -3.13937 0.00003 0.00001 -0.00068 -0.00072 -3.14009 D39 -0.00038 0.00004 0.00007 0.00154 0.00164 0.00126 D40 -0.01436 0.00006 0.00016 0.00533 0.00554 -0.00882 D41 3.13057 -0.00002 0.00001 -0.00039 -0.00026 3.13031 D42 3.12983 0.00005 0.00009 0.00311 0.00319 3.13302 D43 -0.00843 -0.00003 -0.00005 -0.00261 -0.00261 -0.01104 D44 3.12157 -0.00010 -0.00014 -0.01141 -0.01122 3.11035 D45 -0.01627 -0.00007 -0.00022 -0.01249 -0.01243 -0.02870 D46 -0.00978 0.00010 0.00058 0.02298 0.02352 0.01373 D47 3.13557 0.00013 0.00050 0.02191 0.02230 -3.12532 D48 -3.12961 0.00013 0.00034 0.01600 0.01664 -3.11297 D49 0.04460 -0.00004 0.00024 0.00312 0.00361 0.04821 D50 0.00147 -0.00008 -0.00039 -0.01946 -0.01986 -0.01839 D51 -3.10749 -0.00026 -0.00049 -0.03234 -0.03289 -3.14039 D52 0.00890 -0.00005 -0.00034 -0.01102 -0.01130 -0.00240 D53 3.14141 -0.00003 -0.00018 -0.00697 -0.00715 3.13426 D54 -3.13647 -0.00008 -0.00026 -0.00995 -0.01009 3.13663 D55 -0.00395 -0.00005 -0.00010 -0.00590 -0.00594 -0.00989 D56 0.00039 -0.00003 -0.00009 -0.00468 -0.00481 -0.00442 D57 3.13500 0.00003 0.00014 0.00476 0.00486 3.13987 D58 -3.13208 -0.00005 -0.00025 -0.00875 -0.00898 -3.14106 D59 0.00254 0.00000 -0.00003 0.00069 0.00069 0.00323 D60 -0.00867 0.00005 0.00028 0.00814 0.00840 -0.00027 D61 3.12952 0.00011 0.00028 0.01257 0.01289 -3.14077 D62 3.13989 -0.00001 0.00005 -0.00129 -0.00127 3.13862 D63 -0.00510 0.00006 0.00006 0.00314 0.00322 -0.00188 D64 0.00774 0.00001 -0.00004 0.00406 0.00408 0.01182 D65 3.11661 0.00018 0.00005 0.01695 0.01713 3.13373 D66 -3.13047 -0.00006 -0.00004 -0.00035 -0.00039 -3.13086 D67 -0.02160 0.00012 0.00005 0.01254 0.01265 -0.00895 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.639891 0.001800 NO RMS Displacement 0.128181 0.001200 NO Predicted change in Energy=-1.788704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250904 -0.104193 -0.124887 2 6 0 0.195803 0.073289 1.420945 3 6 0 1.410291 -0.031780 2.287630 4 6 0 2.628932 -0.567741 1.850174 5 6 0 3.717278 -0.634796 2.718668 6 6 0 3.606836 -0.156046 4.024158 7 6 0 2.398913 0.391060 4.465824 8 6 0 1.306746 0.448318 3.606295 9 1 0 0.358457 0.859714 3.934331 10 1 0 2.310333 0.771942 5.479646 11 1 0 4.461313 -0.203302 4.694054 12 1 0 4.655518 -1.059240 2.371016 13 1 0 2.718416 -0.926214 0.833056 14 8 0 -0.862589 0.478630 1.878264 15 6 0 0.854761 1.152589 -0.737168 16 6 0 0.104587 2.335065 -0.704293 17 6 0 0.626448 3.521154 -1.217499 18 6 0 1.907593 3.542822 -1.768661 19 6 0 2.664127 2.372277 -1.797968 20 6 0 2.146161 1.183799 -1.279511 21 1 0 2.733359 0.278725 -1.311315 22 1 0 3.663585 2.381223 -2.225092 23 1 0 2.314325 4.467058 -2.170410 24 1 0 0.028298 4.427953 -1.190207 25 1 0 -0.892487 2.321629 -0.270977 26 8 0 0.998097 -1.239146 -0.566421 27 1 0 0.566663 -2.031519 -0.210949 28 1 0 -0.805896 -0.180675 -0.415649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556962 0.000000 3 C 2.677622 1.495715 0.000000 4 C 3.125821 2.552503 1.401324 0.000000 5 C 4.514763 3.819195 2.423140 1.394014 0.000000 6 C 5.336622 4.297029 2.802816 2.419090 1.394885 7 C 5.092528 3.771732 2.429135 2.795324 2.417234 8 C 3.916859 2.480040 1.407158 2.421676 2.787773 9 H 4.173479 2.638566 2.147729 3.396527 3.872089 10 H 6.034869 4.629515 3.412479 3.881923 3.403146 11 H 6.399965 5.383709 3.889606 3.402660 2.154513 12 H 5.151919 4.698331 3.405015 2.149396 1.086881 13 H 2.771640 2.776363 2.151043 1.082145 2.153644 14 O 2.364775 1.222144 2.365181 3.645051 4.787606 15 C 1.522837 2.501312 3.295564 3.577926 4.830274 16 C 2.511395 3.104930 4.032173 4.617781 5.795539 17 C 3.804994 4.362868 5.052097 5.489957 6.505272 18 C 4.329819 5.014127 5.429419 5.523860 6.392462 19 C 3.841322 4.662549 4.903438 4.685497 5.527351 20 C 2.565946 3.511351 3.839744 3.618824 4.664883 21 H 2.777916 3.734519 3.846989 3.274511 4.247750 22 H 4.715353 5.535852 5.591473 5.135629 5.791374 23 H 5.416475 6.057323 6.397729 6.450834 7.204183 24 H 4.660988 5.080283 5.821896 6.400326 7.383719 25 H 2.685758 3.016954 4.169867 5.024751 6.239259 26 O 1.428764 2.513121 3.126219 2.991711 4.307086 27 H 1.954916 2.689020 3.309617 3.262488 4.523258 28 H 1.098735 2.107363 3.498768 4.133015 5.521709 6 7 8 9 10 6 C 0.000000 7 C 1.397666 0.000000 8 C 2.414597 1.391006 0.000000 9 H 3.404674 2.159996 1.084484 0.000000 10 H 2.158825 1.086625 2.149736 2.491089 0.000000 11 H 1.086796 2.158437 3.399871 4.305881 2.488970 12 H 2.156008 3.403506 3.874651 4.958939 4.303103 13 H 3.400820 3.877408 3.401912 4.286822 4.963977 14 O 4.998343 4.164196 2.773630 2.421485 4.808682 15 C 5.653023 5.480461 4.423342 4.706909 6.396277 16 C 6.389806 5.981070 4.856559 4.874212 6.749057 17 C 7.062541 6.726016 5.759698 5.804863 7.432725 18 C 7.079958 7.003129 6.231142 6.490224 7.770324 19 C 6.417029 6.575002 5.894927 6.361070 7.459886 20 C 5.661949 5.805273 5.011652 5.521328 6.773683 21 H 5.423952 5.787902 5.123171 5.787444 6.821977 22 H 6.744930 7.094259 6.579961 7.153835 7.986493 23 H 7.836858 7.788486 7.108854 7.355692 8.495719 24 H 7.810799 7.342140 6.362261 6.253177 7.941099 25 H 6.695593 6.082573 4.835200 4.624572 6.762341 26 O 5.389994 5.472051 4.511580 5.007106 6.505487 27 H 5.540414 5.576579 4.611797 5.058253 6.578955 28 H 6.259768 5.867407 4.586385 4.621737 6.735939 11 12 13 14 15 11 H 0.000000 12 H 2.483314 0.000000 13 H 4.297394 2.476971 0.000000 14 O 6.061158 5.749552 3.986180 0.000000 15 C 6.659116 5.385049 3.203160 3.200623 0.000000 16 C 7.386915 6.456765 4.453255 3.324361 1.400747 17 C 7.970209 7.077490 5.325428 4.588892 2.427539 18 C 7.894405 6.772518 5.234372 5.510285 2.808140 19 C 7.211784 5.755117 4.219630 5.434915 2.426261 20 C 6.554957 4.965325 3.040160 4.418300 1.401008 21 H 6.267586 4.363990 2.459762 4.810843 2.149980 22 H 7.429046 5.826228 4.602690 6.398722 3.407779 23 H 8.575703 7.526334 6.186394 6.510921 3.894896 24 H 8.701993 8.012663 6.324352 5.079995 3.408269 25 H 7.725929 7.013613 4.980561 2.831391 2.153338 26 O 6.382745 4.694426 2.239633 3.519856 2.402102 27 H 6.524549 4.932607 2.634708 3.564886 3.240131 28 H 7.338466 6.193902 3.812593 2.387453 2.153775 16 17 18 19 20 16 C 0.000000 17 C 1.393745 0.000000 18 C 2.417103 1.394841 0.000000 19 C 2.783659 2.410186 1.394051 0.000000 20 C 2.413361 2.788656 2.420986 1.396269 0.000000 21 H 3.392264 3.867974 3.397850 2.150485 1.079339 22 H 3.870585 3.396894 2.154333 1.086937 2.151866 23 H 3.402621 2.156780 1.086758 2.156196 3.406137 24 H 2.149909 1.086652 2.156343 3.397465 3.875287 25 H 1.087244 2.154513 3.402179 3.870887 3.397819 26 O 3.686781 4.818971 5.013959 4.163501 2.774384 27 H 4.418593 5.643483 5.941199 5.129465 3.738303 28 H 2.690956 4.049458 4.801885 4.524315 3.364920 21 22 23 24 25 21 H 0.000000 22 H 2.474027 0.000000 23 H 4.296017 2.484793 0.000000 24 H 4.954606 4.298302 2.487619 0.000000 25 H 4.289816 4.957813 4.300506 2.475768 0.000000 26 O 2.422794 4.791982 6.071737 5.783219 4.042364 27 H 3.352999 5.754997 7.008945 6.555422 4.591581 28 H 3.679618 5.460189 5.866548 4.747133 2.507978 26 27 28 26 O 0.000000 27 H 0.969717 0.000000 28 H 2.097018 2.313318 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722019 1.354934 0.947221 2 6 0 0.518923 1.478340 0.015039 3 6 0 1.579943 0.426586 -0.057171 4 6 0 1.712937 -0.604049 0.882942 5 6 0 2.730638 -1.547349 0.749731 6 6 0 3.614798 -1.481883 -0.327153 7 6 0 3.482698 -0.464457 -1.276293 8 6 0 2.476363 0.486158 -1.140210 9 1 0 2.364779 1.288865 -1.860846 10 1 0 4.164564 -0.413696 -2.120825 11 1 0 4.401024 -2.225078 -0.430278 12 1 0 2.829048 -2.338149 1.488825 13 1 0 1.018212 -0.662712 1.710561 14 8 0 0.497604 2.397882 -0.789712 15 6 0 -1.691240 0.351947 0.335944 16 6 0 -2.365670 0.709493 -0.838534 17 6 0 -3.235092 -0.186245 -1.458441 18 6 0 -3.440708 -1.454051 -0.914409 19 6 0 -2.767248 -1.820958 0.249726 20 6 0 -1.891355 -0.927773 0.869887 21 1 0 -1.378031 -1.214333 1.775069 22 1 0 -2.921566 -2.807374 0.679379 23 1 0 -4.119760 -2.152264 -1.396521 24 1 0 -3.755488 0.109832 -2.365270 25 1 0 -2.203442 1.695501 -1.266983 26 8 0 -0.422524 0.952869 2.285135 27 1 0 0.151102 1.630933 2.674409 28 1 0 -1.168897 2.358302 0.919422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8572485 0.3617571 0.3382737 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5995078220 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.48D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.010822 0.006765 0.001513 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.147036130 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0095 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 0.006492443 -0.004522705 0.002016810 2 6 0.002805581 0.012007932 -0.003183011 3 6 -0.001838348 -0.002112206 0.000785317 4 6 0.001924380 -0.000516758 -0.000871026 5 6 0.001171101 0.000106213 -0.000368228 6 6 0.000712262 -0.000005918 -0.000011994 7 6 -0.001181396 0.000291039 -0.000097802 8 6 0.000002386 -0.001701594 0.000211864 9 1 -0.000305659 0.000241502 -0.000298547 10 1 0.000043039 -0.000056617 0.000056987 11 1 -0.000034252 -0.000121847 0.000250007 12 1 0.000033256 0.000226637 0.000141934 13 1 0.000154218 -0.001444406 0.000585658 14 8 -0.004370078 -0.003098723 0.002351283 15 6 -0.000342599 0.002262533 0.001687217 16 6 -0.000956594 0.000431481 -0.000766843 17 6 -0.001378878 0.000255357 0.000270834 18 6 0.000777377 0.000910030 -0.000221703 19 6 0.000055395 -0.000873315 0.000136058 20 6 -0.003671734 0.000534411 -0.000111792 21 1 0.001681267 -0.003090373 -0.000553964 22 1 0.000006084 -0.000251038 0.000063022 23 1 -0.000028193 -0.000001975 -0.000088868 24 1 -0.000057186 0.000088292 0.000087384 25 1 0.000253970 0.000136014 0.000091404 26 8 -0.003213913 0.001332417 -0.000466187 27 1 0.000088772 -0.000144332 -0.000004508 28 1 0.001177301 -0.000882051 -0.001691307 ------------------------------------------------------------------- Cartesian Forces: Max 0.012007932 RMS 0.002022771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638086 RMS 0.001083527 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.75D-04 DEPred=-1.79D-03 R= 2.66D-01 Trust test= 2.66D-01 RLast= 6.25D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00550 0.01085 0.01346 0.01577 Eigenvalues --- 0.01710 0.02007 0.02099 0.02120 0.02125 Eigenvalues --- 0.02128 0.02132 0.02137 0.02142 0.02145 Eigenvalues --- 0.02147 0.02148 0.02149 0.02154 0.02167 Eigenvalues --- 0.02243 0.02440 0.03376 0.06933 0.07389 Eigenvalues --- 0.08018 0.15963 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16028 Eigenvalues --- 0.16047 0.16150 0.17886 0.20095 0.21953 Eigenvalues --- 0.21993 0.22009 0.22015 0.22686 0.23533 Eigenvalues --- 0.23846 0.26142 0.28405 0.29860 0.32211 Eigenvalues --- 0.33519 0.34815 0.35022 0.35172 0.35173 Eigenvalues --- 0.35183 0.35201 0.35216 0.35236 0.35375 Eigenvalues --- 0.36349 0.39746 0.40483 0.41558 0.41812 Eigenvalues --- 0.42071 0.43860 0.45159 0.45604 0.45908 Eigenvalues --- 0.46162 0.46298 0.46410 0.46663 0.46937 Eigenvalues --- 0.52926 0.59391 0.88745 RFO step: Lambda=-1.55197539D-03 EMin= 1.94993394D-03 Quartic linear search produced a step of -0.38092. Iteration 1 RMS(Cart)= 0.12094775 RMS(Int)= 0.00288134 Iteration 2 RMS(Cart)= 0.00613117 RMS(Int)= 0.00020927 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00020919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94223 0.00003 -0.00076 -0.00618 -0.00694 2.93529 R2 2.87774 -0.00137 -0.00533 0.00107 -0.00426 2.87349 R3 2.69997 -0.00244 0.00082 -0.00817 -0.00735 2.69262 R4 2.07631 -0.00062 -0.00028 -0.00254 -0.00282 2.07348 R5 2.82649 0.00114 0.00367 -0.00600 -0.00233 2.82416 R6 2.30952 0.00364 0.00059 0.00419 0.00479 2.31430 R7 2.64812 0.00338 0.00309 0.00191 0.00500 2.65311 R8 2.65914 -0.00073 -0.00032 -0.00063 -0.00095 2.65819 R9 2.63431 0.00096 0.00070 0.00073 0.00143 2.63574 R10 2.04496 -0.00006 0.00020 0.00103 0.00123 2.04619 R11 2.63595 0.00043 0.00027 0.00121 0.00149 2.63744 R12 2.05391 -0.00010 -0.00011 0.00001 -0.00011 2.05380 R13 2.64121 0.00082 0.00007 0.00161 0.00168 2.64289 R14 2.05375 0.00013 0.00004 0.00038 0.00042 2.05417 R15 2.62862 -0.00041 -0.00012 -0.00052 -0.00064 2.62798 R16 2.05342 0.00003 0.00002 0.00009 0.00011 2.05353 R17 2.04938 0.00027 0.00026 0.00029 0.00055 2.04992 R18 2.64703 0.00098 0.00001 0.00181 0.00182 2.64885 R19 2.64752 -0.00221 -0.00038 -0.00362 -0.00400 2.64352 R20 2.63380 0.00005 0.00068 -0.00084 -0.00016 2.63364 R21 2.05459 -0.00020 -0.00005 -0.00032 -0.00037 2.05422 R22 2.63587 0.00137 0.00081 0.00239 0.00320 2.63906 R23 2.05347 0.00011 -0.00001 0.00022 0.00021 2.05368 R24 2.63437 0.00128 0.00131 0.00126 0.00257 2.63694 R25 2.05368 0.00002 -0.00002 0.00001 -0.00001 2.05367 R26 2.63857 -0.00027 -0.00071 0.00039 -0.00032 2.63824 R27 2.05401 -0.00002 -0.00005 -0.00002 -0.00007 2.05394 R28 2.03966 0.00352 0.00428 0.00439 0.00867 2.04833 R29 1.83250 0.00008 0.00066 -0.00060 0.00007 1.83257 A1 1.89563 0.00110 0.01853 -0.02628 -0.00772 1.88791 A2 1.99971 0.00113 -0.00353 0.02028 0.01705 2.01676 A3 1.80970 -0.00012 -0.00229 -0.00523 -0.00748 1.80222 A4 1.90070 0.00031 0.00295 -0.00143 0.00166 1.90236 A5 1.90969 -0.00113 -0.00590 0.01072 0.00480 1.91450 A6 1.94543 -0.00136 -0.01026 0.00131 -0.00884 1.93658 A7 2.13952 0.00137 0.00225 0.00090 0.00201 2.14153 A8 2.02637 -0.00008 0.00491 -0.00625 -0.00250 2.02387 A9 2.10558 -0.00072 -0.00270 0.01571 0.01189 2.11747 A10 2.15568 0.00299 0.00784 -0.00617 0.00172 2.15740 A11 2.04799 -0.00251 -0.00629 0.00270 -0.00354 2.04445 A12 2.07948 -0.00047 -0.00163 0.00334 0.00177 2.08125 A13 2.09770 -0.00027 -0.00033 -0.00237 -0.00270 2.09500 A14 2.08521 0.00076 0.00303 -0.00498 -0.00197 2.08324 A15 2.10028 -0.00049 -0.00270 0.00736 0.00464 2.10492 A16 2.09991 -0.00024 0.00080 -0.00027 0.00054 2.10045 A17 2.08686 0.00030 -0.00037 0.00071 0.00033 2.08720 A18 2.09641 -0.00006 -0.00042 -0.00044 -0.00087 2.09554 A19 2.09270 0.00007 -0.00047 0.00085 0.00039 2.09309 A20 2.09407 0.00011 0.00055 0.00012 0.00067 2.09474 A21 2.09640 -0.00019 -0.00008 -0.00098 -0.00106 2.09534 A22 2.09373 0.00033 -0.00013 0.00019 0.00006 2.09379 A23 2.09727 -0.00024 -0.00015 0.00004 -0.00011 2.09716 A24 2.09219 -0.00010 0.00028 -0.00023 0.00005 2.09224 A25 2.10278 0.00058 0.00173 -0.00178 -0.00005 2.10273 A26 2.06829 -0.00064 -0.00108 0.00066 -0.00042 2.06788 A27 2.11211 0.00006 -0.00065 0.00112 0.00047 2.11258 A28 2.06563 0.00217 0.00606 0.00182 0.00789 2.07353 A29 2.14069 -0.00352 -0.00624 -0.00739 -0.01361 2.12707 A30 2.07594 0.00138 0.00052 0.00576 0.00631 2.08225 A31 2.10509 -0.00044 0.00002 -0.00322 -0.00319 2.10190 A32 2.08295 0.00031 0.00086 0.00044 0.00130 2.08425 A33 2.09514 0.00012 -0.00089 0.00276 0.00187 2.09701 A34 2.09743 -0.00063 -0.00067 -0.00038 -0.00104 2.09639 A35 2.08840 0.00028 0.00036 -0.00027 0.00009 2.08849 A36 2.09734 0.00035 0.00030 0.00066 0.00096 2.09829 A37 2.08715 -0.00012 0.00019 0.00053 0.00073 2.08788 A38 2.09791 0.00006 0.00018 -0.00073 -0.00056 2.09735 A39 2.09812 0.00006 -0.00037 0.00020 -0.00017 2.09795 A40 2.10086 0.00025 -0.00017 0.00073 0.00055 2.10142 A41 2.09481 0.00015 0.00018 0.00090 0.00108 2.09589 A42 2.08751 -0.00039 -0.00001 -0.00163 -0.00163 2.08588 A43 2.09977 -0.00043 0.00013 -0.00340 -0.00327 2.09650 A44 2.08771 0.00017 0.00031 0.00012 0.00044 2.08815 A45 2.09554 0.00026 -0.00055 0.00340 0.00285 2.09840 A46 1.87877 0.00026 -0.00061 -0.00186 -0.00247 1.87631 D1 -1.31387 -0.00306 -0.00395 -0.12391 -0.12746 -1.44134 D2 1.66460 0.00081 0.06030 -0.05093 0.00902 1.67363 D3 0.81538 -0.00106 0.01178 -0.13161 -0.11945 0.69592 D4 -2.48933 0.00280 0.07602 -0.05862 0.01703 -2.47230 D5 2.93950 -0.00219 -0.00424 -0.12205 -0.12595 2.81355 D6 -0.36521 0.00168 0.06000 -0.04907 0.01054 -0.35467 D7 -1.21561 0.00107 -0.06419 0.19210 0.12779 -1.08782 D8 1.87924 0.00189 -0.05039 0.19699 0.14644 2.02568 D9 2.87909 -0.00126 -0.07467 0.18512 0.11058 2.98966 D10 -0.30925 -0.00044 -0.06088 0.19002 0.12922 -0.18003 D11 0.74873 0.00092 -0.06034 0.17771 0.11742 0.86615 D12 -2.43961 0.00174 -0.04654 0.18261 0.13607 -2.30354 D13 1.07456 -0.00096 -0.05231 0.09733 0.04487 1.11943 D14 -3.08214 0.00148 -0.02827 0.07612 0.04794 -3.03420 D15 -0.97357 -0.00059 -0.04001 0.08938 0.04942 -0.92415 D16 -0.24436 0.00185 -0.02276 0.14873 0.12653 -0.11783 D17 2.88818 0.00226 -0.01022 0.13158 0.12188 3.01006 D18 3.06755 -0.00225 -0.08982 0.07459 -0.01575 3.05179 D19 -0.08310 -0.00185 -0.07728 0.05744 -0.02040 -0.10350 D20 -3.13922 -0.00020 0.00429 -0.01084 -0.00668 3.13728 D21 0.00513 -0.00051 0.00116 -0.01819 -0.01711 -0.01198 D22 0.01158 -0.00060 -0.00852 0.00661 -0.00191 0.00967 D23 -3.12725 -0.00091 -0.01164 -0.00074 -0.01234 -3.13959 D24 -3.13396 0.00003 -0.00396 0.00895 0.00485 -3.12911 D25 0.01004 -0.00022 -0.00612 0.00800 0.00177 0.01181 D26 -0.00101 0.00043 0.00786 -0.00748 0.00041 -0.00060 D27 -3.14019 0.00019 0.00571 -0.00843 -0.00267 3.14032 D28 -0.01237 0.00038 0.00348 -0.00127 0.00218 -0.01020 D29 3.13366 0.00014 0.00209 -0.00234 -0.00026 3.13339 D30 3.12644 0.00069 0.00661 0.00614 0.01272 3.13916 D31 -0.01072 0.00045 0.00522 0.00506 0.01028 -0.00044 D32 0.00247 0.00003 0.00239 -0.00330 -0.00090 0.00157 D33 -3.13253 -0.00021 -0.00095 -0.00098 -0.00192 -3.13444 D34 3.13960 0.00027 0.00378 -0.00222 0.00156 3.14116 D35 0.00460 0.00002 0.00044 0.00010 0.00054 0.00514 D36 0.00811 -0.00019 -0.00307 0.00247 -0.00059 0.00752 D37 -3.13373 -0.00014 -0.00397 0.00497 0.00099 -3.13274 D38 -3.14009 0.00005 0.00027 0.00015 0.00044 -3.13965 D39 0.00126 0.00011 -0.00062 0.00265 0.00202 0.00328 D40 -0.00882 -0.00004 -0.00211 0.00296 0.00083 -0.00799 D41 3.13031 0.00021 0.00010 0.00393 0.00399 3.13430 D42 3.13302 -0.00009 -0.00122 0.00047 -0.00075 3.13228 D43 -0.01104 0.00016 0.00099 0.00144 0.00241 -0.00862 D44 3.11035 0.00025 0.00427 0.00314 0.00742 3.11777 D45 -0.02870 0.00046 0.00474 0.00811 0.01285 -0.01585 D46 0.01373 -0.00040 -0.00896 -0.00121 -0.01019 0.00354 D47 -3.12532 -0.00019 -0.00849 0.00375 -0.00476 -3.13008 D48 -3.11297 -0.00044 -0.00634 -0.00291 -0.00928 -3.12225 D49 0.04821 -0.00024 -0.00138 -0.00979 -0.01119 0.03703 D50 -0.01839 0.00040 0.00757 0.00191 0.00950 -0.00889 D51 -3.14039 0.00060 0.01253 -0.00497 0.00759 -3.13280 D52 -0.00240 0.00014 0.00431 -0.00027 0.00403 0.00162 D53 3.13426 0.00018 0.00272 0.00141 0.00413 3.13839 D54 3.13663 -0.00007 0.00384 -0.00527 -0.00144 3.13519 D55 -0.00989 -0.00003 0.00226 -0.00359 -0.00134 -0.01123 D56 -0.00442 0.00015 0.00183 0.00115 0.00297 -0.00145 D57 3.13987 -0.00005 -0.00185 0.00071 -0.00114 3.13872 D58 -3.14106 0.00011 0.00342 -0.00054 0.00287 -3.13819 D59 0.00323 -0.00010 -0.00026 -0.00098 -0.00125 0.00198 D60 -0.00027 -0.00015 -0.00320 -0.00046 -0.00365 -0.00392 D61 -3.14077 -0.00024 -0.00491 0.00091 -0.00399 3.13842 D62 3.13862 0.00006 0.00048 -0.00002 0.00046 3.13909 D63 -0.00188 -0.00004 -0.00123 0.00135 0.00012 -0.00175 D64 0.01182 -0.00014 -0.00155 -0.00113 -0.00267 0.00915 D65 3.13373 -0.00034 -0.00652 0.00575 -0.00078 3.13295 D66 -3.13086 -0.00004 0.00015 -0.00249 -0.00233 -3.13319 D67 -0.00895 -0.00024 -0.00482 0.00439 -0.00044 -0.00938 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.593298 0.001800 NO RMS Displacement 0.122855 0.001200 NO Predicted change in Energy=-1.305378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324382 -0.077397 -0.110732 2 6 0 0.250288 0.165464 1.421661 3 6 0 1.430029 -0.002101 2.323662 4 6 0 2.664319 -0.520471 1.900641 5 6 0 3.718625 -0.639672 2.805970 6 6 0 3.558697 -0.234466 4.131916 7 6 0 2.335152 0.292403 4.557716 8 6 0 1.277255 0.403416 3.661903 9 1 0 0.318701 0.803222 3.975055 10 1 0 2.209033 0.616718 5.587176 11 1 0 4.386010 -0.323577 4.831363 12 1 0 4.668582 -1.049044 2.472526 13 1 0 2.784532 -0.831449 0.870451 14 8 0 -0.834419 0.534568 1.854103 15 6 0 0.876663 1.179798 -0.763897 16 6 0 0.150603 2.373605 -0.652288 17 6 0 0.639177 3.552013 -1.213489 18 6 0 1.858349 3.550838 -1.894608 19 6 0 2.584011 2.364364 -2.008021 20 6 0 2.100499 1.183550 -1.441469 21 1 0 2.662579 0.261800 -1.538136 22 1 0 3.532302 2.354303 -2.539052 23 1 0 2.238885 4.468660 -2.334871 24 1 0 0.064513 4.469865 -1.122064 25 1 0 -0.795433 2.375112 -0.116857 26 8 0 1.108655 -1.194878 -0.518679 27 1 0 0.681610 -1.993283 -0.171399 28 1 0 -0.726827 -0.210768 -0.395526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553287 0.000000 3 C 2.674771 1.494481 0.000000 4 C 3.117249 2.554892 1.403968 0.000000 5 C 4.510454 3.820199 2.424209 1.394773 0.000000 6 C 5.337184 4.295463 2.802678 2.420806 1.395672 7 C 5.096504 3.767972 2.428369 2.798064 2.418962 8 C 3.920705 2.475877 1.406653 2.424780 2.789434 9 H 4.179614 2.632724 2.147252 3.399600 3.874039 10 H 6.041512 4.625130 3.411790 3.884717 3.404775 11 H 6.401698 5.382326 3.889696 3.404721 2.155814 12 H 5.146785 4.701135 3.406827 2.150235 1.086825 13 H 2.753843 2.778500 2.152747 1.082797 2.157671 14 O 2.361757 1.224676 2.374073 3.654646 4.797405 15 C 1.520584 2.489555 3.352032 3.631307 4.912349 16 C 2.516126 3.031021 4.017112 4.605637 5.811211 17 C 3.806282 4.308593 5.076279 5.512181 6.573377 18 C 4.324275 5.004424 5.531784 5.623972 6.566311 19 C 3.829859 4.695119 5.069054 4.858638 5.786717 20 C 2.552535 3.557709 4.003936 3.793584 4.897266 21 H 2.760380 3.819532 4.062302 3.526632 4.560608 22 H 4.701133 5.590159 5.798118 5.359906 6.129263 23 H 5.410984 6.048434 6.507217 6.558352 7.396819 24 H 4.665609 5.003291 5.808282 6.387424 7.408735 25 H 2.696076 2.888445 4.069393 4.942123 6.165109 26 O 1.424875 2.520366 3.099177 2.954323 4.263038 27 H 1.949849 2.717364 3.278759 3.223919 4.463232 28 H 1.097240 2.097253 3.477003 4.107087 5.495050 6 7 8 9 10 6 C 0.000000 7 C 1.398557 0.000000 8 C 2.415116 1.390665 0.000000 9 H 3.405727 2.160209 1.084773 0.000000 10 H 2.159605 1.086681 2.149508 2.491400 0.000000 11 H 1.087021 2.158781 3.400076 4.306500 2.488903 12 H 2.156143 3.404760 3.876255 4.960841 4.304090 13 H 3.404831 3.880839 3.404260 4.288477 4.967483 14 O 5.007925 4.173050 2.782896 2.429053 4.817176 15 C 5.758683 5.588759 4.511203 4.786522 6.513708 16 C 6.426955 6.020614 4.874755 4.889444 6.801081 17 C 7.171777 6.841652 5.838686 5.880438 7.571622 18 C 7.317014 7.244116 6.412390 6.661295 8.044199 19 C 6.738156 6.889401 6.140111 6.585286 7.802685 20 C 5.932936 6.069549 5.227882 5.714734 7.052299 21 H 5.761839 6.104715 5.383268 6.015161 7.148548 22 H 7.155713 7.486569 6.880628 7.427427 8.414619 23 H 8.104358 8.059661 7.308368 7.545708 8.808926 24 H 7.870474 7.407218 6.394770 6.284067 8.028674 25 H 6.619699 5.999156 4.739478 4.522817 6.682421 26 O 5.343513 5.430109 4.478866 4.980971 6.463295 27 H 5.467136 5.506640 4.559952 5.014500 6.504330 28 H 6.234100 5.844955 4.566869 4.606873 6.715410 11 12 13 14 15 11 H 0.000000 12 H 2.484001 0.000000 13 H 4.302498 2.482667 0.000000 14 O 6.070698 5.759625 3.991288 0.000000 15 C 6.773669 5.460844 3.218100 3.193438 0.000000 16 C 7.435314 6.472335 4.419128 3.261031 1.401712 17 C 8.099334 7.140906 5.306609 4.548250 2.426096 18 C 8.163263 6.937448 5.263821 5.513775 2.804290 19 C 7.566334 6.006004 4.305697 5.472642 2.421999 20 C 6.844225 5.186413 3.142148 4.460461 1.398889 21 H 6.624454 4.672019 2.647896 4.879618 2.152129 22 H 7.888148 6.163588 4.725769 6.455965 3.403389 23 H 8.884289 7.711002 6.217956 6.516884 3.891044 24 H 8.780417 8.035974 6.282718 5.015198 3.407699 25 H 7.656054 6.948756 4.906421 2.696999 2.154842 26 O 6.334286 4.652060 2.206882 3.520882 2.398548 27 H 6.445007 4.876255 2.618699 3.576455 3.233812 28 H 7.312605 6.167566 3.783859 2.372326 2.154194 16 17 18 19 20 16 C 0.000000 17 C 1.393663 0.000000 18 C 2.417774 1.396533 0.000000 19 C 2.785601 2.413332 1.395410 0.000000 20 C 2.416843 2.792321 2.422401 1.396097 0.000000 21 H 3.399186 3.876216 3.404648 2.155862 1.083928 22 H 3.872484 3.400264 2.156182 1.086899 2.150677 23 H 3.403125 2.157963 1.086756 2.157315 3.407238 24 H 2.149978 1.086761 2.158537 3.400871 3.879062 25 H 1.087048 2.155413 3.403717 3.872630 3.400124 26 O 3.697267 4.820388 4.997703 4.130740 2.737191 27 H 4.425261 5.642522 5.923802 5.097195 3.703861 28 H 2.741313 4.085775 4.804171 4.493673 3.321429 21 22 23 24 25 21 H 0.000000 22 H 2.477261 0.000000 23 H 4.302555 2.486990 0.000000 24 H 4.962950 4.302210 2.489738 0.000000 25 H 4.294644 4.959511 4.302280 2.477486 0.000000 26 O 2.361330 4.748964 6.054059 5.791685 4.065936 27 H 3.298121 5.712594 6.990166 6.561772 4.611671 28 H 3.607901 5.414284 5.869715 4.802333 2.601757 26 27 28 26 O 0.000000 27 H 0.969753 0.000000 28 H 2.086296 2.282825 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693050 1.105950 1.154391 2 6 0 0.513910 1.383490 0.216885 3 6 0 1.611234 0.392686 -0.001432 4 6 0 1.726645 -0.809474 0.714541 5 6 0 2.779725 -1.683684 0.445897 6 6 0 3.716618 -1.376558 -0.541931 7 6 0 3.601946 -0.185642 -1.266176 8 6 0 2.560113 0.694685 -0.994961 9 1 0 2.458378 1.626275 -1.541334 10 1 0 4.324564 0.053387 -2.041781 11 1 0 4.531441 -2.064862 -0.751487 12 1 0 2.866415 -2.608709 1.009814 13 1 0 0.996175 -1.044668 1.478444 14 8 0 0.504288 2.461256 -0.364629 15 6 0 -1.717487 0.291644 0.380047 16 6 0 -2.306326 0.855542 -0.760165 17 6 0 -3.228082 0.128669 -1.511377 18 6 0 -3.573732 -1.169785 -1.130790 19 6 0 -2.989854 -1.734581 0.003786 20 6 0 -2.061342 -1.011497 0.754852 21 1 0 -1.615513 -1.449970 1.640221 22 1 0 -3.255656 -2.743478 0.308459 23 1 0 -4.294403 -1.736417 -1.714398 24 1 0 -3.679240 0.579172 -2.391464 25 1 0 -2.032381 1.864092 -1.059257 26 8 0 -0.384489 0.428541 2.369370 27 1 0 0.192042 1.009827 2.889120 28 1 0 -1.092121 2.108299 1.354333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8943515 0.3461824 0.3284312 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.6756388508 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995757 -0.091713 0.002859 0.007009 Ang= -10.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148066031 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0095 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 0.004221176 0.001001294 0.001321704 2 6 -0.002898054 -0.004584256 -0.000029156 3 6 -0.000768858 0.002233191 -0.000136364 4 6 0.000689133 0.000148653 -0.000100773 5 6 0.000414753 -0.000038467 -0.000250543 6 6 0.000106540 0.000245003 -0.000205257 7 6 -0.000443993 -0.000072503 0.000011254 8 6 0.000347954 -0.001016509 0.000409488 9 1 -0.000194321 0.000166541 -0.000412077 10 1 0.000069322 -0.000182266 0.000060728 11 1 -0.000095947 -0.000085419 0.000033086 12 1 0.000006285 0.000183203 0.000077312 13 1 0.000956896 -0.000415691 0.001099130 14 8 0.001376618 0.001312550 0.001584009 15 6 -0.000314299 0.001678782 -0.000231081 16 6 0.000013659 0.000478478 -0.000420863 17 6 -0.000258612 -0.000246640 -0.000243439 18 6 0.000409532 -0.000016073 -0.000242397 19 6 -0.000132142 0.000544534 0.000097817 20 6 -0.001102241 -0.000564610 -0.000301782 21 1 -0.000167679 -0.000195993 -0.000172103 22 1 0.000059850 0.000066946 -0.000003648 23 1 0.000034337 -0.000008475 -0.000036490 24 1 0.000076113 0.000059390 0.000018277 25 1 0.000249221 0.000066801 -0.000140908 26 8 -0.003233354 -0.000230341 0.000497723 27 1 0.000505087 -0.000200159 -0.000001194 28 1 0.000073022 -0.000327965 -0.002282452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584256 RMS 0.001029526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003794140 RMS 0.000857867 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.03D-03 DEPred=-1.31D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 7.1352D-01 1.2978D+00 Trust test= 7.89D-01 RLast= 4.33D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 0 1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00566 0.01053 0.01342 0.01545 Eigenvalues --- 0.01703 0.02028 0.02107 0.02123 0.02125 Eigenvalues --- 0.02128 0.02131 0.02137 0.02142 0.02145 Eigenvalues --- 0.02147 0.02148 0.02149 0.02155 0.02167 Eigenvalues --- 0.02274 0.02439 0.03479 0.07077 0.07396 Eigenvalues --- 0.07628 0.15970 0.15986 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16010 Eigenvalues --- 0.16054 0.16182 0.17980 0.20250 0.21952 Eigenvalues --- 0.21992 0.22004 0.22013 0.22796 0.23585 Eigenvalues --- 0.23870 0.26204 0.28278 0.30026 0.32353 Eigenvalues --- 0.33526 0.34727 0.35017 0.35172 0.35173 Eigenvalues --- 0.35183 0.35201 0.35216 0.35236 0.35379 Eigenvalues --- 0.36035 0.40228 0.40271 0.41688 0.41780 Eigenvalues --- 0.41982 0.43609 0.44920 0.45619 0.45899 Eigenvalues --- 0.46005 0.46272 0.46418 0.46855 0.46977 Eigenvalues --- 0.52856 0.58162 0.88970 RFO step: Lambda=-5.58944971D-04 EMin= 2.39307184D-03 Quartic linear search produced a step of -0.05750. Iteration 1 RMS(Cart)= 0.07875978 RMS(Int)= 0.00120782 Iteration 2 RMS(Cart)= 0.00233056 RMS(Int)= 0.00003154 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93529 0.00179 0.00040 0.00131 0.00170 2.93699 R2 2.87349 0.00185 0.00024 0.00714 0.00739 2.88087 R3 2.69262 -0.00131 0.00042 -0.00357 -0.00315 2.68947 R4 2.07348 0.00056 0.00016 -0.00034 -0.00017 2.07331 R5 2.82416 0.00109 0.00013 0.00319 0.00332 2.82748 R6 2.31430 -0.00026 -0.00028 0.00236 0.00209 2.31639 R7 2.65311 0.00178 -0.00029 0.00262 0.00233 2.65544 R8 2.65819 -0.00014 0.00005 0.00034 0.00039 2.65858 R9 2.63574 0.00014 -0.00008 0.00044 0.00035 2.63609 R10 2.04619 -0.00082 -0.00007 -0.00074 -0.00081 2.04538 R11 2.63744 -0.00022 -0.00009 0.00016 0.00007 2.63751 R12 2.05380 -0.00009 0.00001 -0.00030 -0.00029 2.05351 R13 2.64289 -0.00016 -0.00010 0.00048 0.00038 2.64327 R14 2.05417 -0.00004 -0.00002 0.00006 0.00004 2.05421 R15 2.62798 -0.00028 0.00004 -0.00095 -0.00091 2.62707 R16 2.05353 -0.00001 -0.00001 0.00001 0.00000 2.05353 R17 2.04992 0.00011 -0.00003 -0.00009 -0.00012 2.04980 R18 2.64885 0.00038 -0.00010 0.00294 0.00284 2.65170 R19 2.64352 -0.00059 0.00023 -0.00252 -0.00228 2.64124 R20 2.63364 0.00015 0.00001 -0.00010 -0.00009 2.63355 R21 2.05422 -0.00028 0.00002 -0.00088 -0.00086 2.05336 R22 2.63906 0.00011 -0.00018 0.00097 0.00078 2.63984 R23 2.05368 0.00001 -0.00001 0.00007 0.00006 2.05374 R24 2.63694 -0.00044 -0.00015 -0.00014 -0.00030 2.63664 R25 2.05367 0.00002 0.00000 0.00003 0.00003 2.05370 R26 2.63824 0.00042 0.00002 0.00048 0.00049 2.63874 R27 2.05394 0.00005 0.00000 0.00010 0.00010 2.05404 R28 2.04833 0.00009 -0.00050 0.00170 0.00120 2.04953 R29 1.83257 -0.00006 0.00000 -0.00043 -0.00043 1.83214 A1 1.88791 0.00291 0.00044 0.01963 0.02006 1.90797 A2 2.01676 -0.00141 -0.00098 -0.00262 -0.00369 2.01307 A3 1.80222 0.00050 0.00043 0.00414 0.00463 1.80686 A4 1.90236 0.00044 -0.00010 0.00246 0.00228 1.90465 A5 1.91450 -0.00164 -0.00028 -0.01370 -0.01404 1.90046 A6 1.93658 -0.00082 0.00051 -0.01031 -0.00984 1.92674 A7 2.14153 0.00281 -0.00012 0.00952 0.00953 2.15106 A8 2.02387 0.00096 0.00014 -0.00349 -0.00322 2.02065 A9 2.11747 -0.00379 -0.00068 -0.00552 -0.00608 2.11139 A10 2.15740 0.00362 -0.00010 0.00896 0.00886 2.16626 A11 2.04445 -0.00261 0.00020 -0.00630 -0.00609 2.03836 A12 2.08125 -0.00100 -0.00010 -0.00261 -0.00272 2.07853 A13 2.09500 0.00012 0.00015 0.00124 0.00137 2.09637 A14 2.08324 0.00119 0.00011 0.00424 0.00435 2.08759 A15 2.10492 -0.00131 -0.00027 -0.00554 -0.00581 2.09911 A16 2.10045 0.00007 -0.00003 -0.00028 -0.00033 2.10012 A17 2.08720 0.00006 -0.00002 0.00046 0.00044 2.08763 A18 2.09554 -0.00013 0.00005 -0.00016 -0.00011 2.09543 A19 2.09309 0.00004 -0.00002 -0.00018 -0.00021 2.09288 A20 2.09474 0.00002 -0.00004 0.00060 0.00056 2.09530 A21 2.09534 -0.00006 0.00006 -0.00040 -0.00034 2.09501 A22 2.09379 0.00002 0.00000 0.00004 0.00003 2.09381 A23 2.09716 -0.00014 0.00001 -0.00047 -0.00047 2.09669 A24 2.09224 0.00012 0.00000 0.00043 0.00043 2.09267 A25 2.10273 0.00076 0.00000 0.00193 0.00193 2.10465 A26 2.06788 -0.00082 0.00002 -0.00300 -0.00297 2.06491 A27 2.11258 0.00006 -0.00003 0.00107 0.00104 2.11362 A28 2.07353 0.00186 -0.00045 -0.00021 -0.00075 2.07278 A29 2.12707 -0.00148 0.00078 0.00262 0.00332 2.13039 A30 2.08225 -0.00037 -0.00036 -0.00184 -0.00225 2.08000 A31 2.10190 0.00007 0.00018 0.00126 0.00146 2.10336 A32 2.08425 0.00003 -0.00007 0.00027 0.00019 2.08444 A33 2.09701 -0.00010 -0.00011 -0.00152 -0.00163 2.09538 A34 2.09639 0.00013 0.00006 -0.00021 -0.00015 2.09624 A35 2.08849 0.00001 0.00000 0.00008 0.00007 2.08856 A36 2.09829 -0.00014 -0.00005 0.00015 0.00009 2.09838 A37 2.08788 -0.00026 -0.00004 -0.00143 -0.00148 2.08640 A38 2.09735 0.00017 0.00003 0.00097 0.00100 2.09836 A39 2.09795 0.00009 0.00001 0.00046 0.00047 2.09843 A40 2.10142 0.00011 -0.00003 0.00131 0.00127 2.10269 A41 2.09589 -0.00012 -0.00006 -0.00019 -0.00025 2.09564 A42 2.08588 0.00001 0.00009 -0.00111 -0.00102 2.08486 A43 2.09650 0.00032 0.00019 0.00098 0.00118 2.09767 A44 2.08815 -0.00029 -0.00003 0.00108 0.00104 2.08919 A45 2.09840 -0.00003 -0.00016 -0.00195 -0.00213 2.09627 A46 1.87631 0.00087 0.00014 0.00523 0.00537 1.88168 D1 -1.44134 0.00012 0.00733 -0.03008 -0.02274 -1.46408 D2 1.67363 -0.00085 -0.00052 -0.00882 -0.00929 1.66433 D3 0.69592 0.00197 0.00687 -0.01345 -0.00659 0.68934 D4 -2.47230 0.00100 -0.00098 0.00781 0.00686 -2.46544 D5 2.81355 0.00051 0.00724 -0.02485 -0.01767 2.79588 D6 -0.35467 -0.00046 -0.00061 -0.00359 -0.00422 -0.35889 D7 -1.08782 -0.00026 -0.00735 -0.02974 -0.03702 -1.12483 D8 2.02568 0.00025 -0.00842 -0.00582 -0.01414 2.01154 D9 2.98966 -0.00074 -0.00636 -0.04124 -0.04764 2.94203 D10 -0.18003 -0.00022 -0.00743 -0.01733 -0.02476 -0.20479 D11 0.86615 0.00101 -0.00675 -0.02153 -0.02836 0.83779 D12 -2.30354 0.00153 -0.00782 0.00239 -0.00548 -2.30903 D13 1.11943 -0.00151 -0.00258 -0.04498 -0.04751 1.07191 D14 -3.03420 0.00166 -0.00276 -0.01911 -0.02190 -3.05610 D15 -0.92415 -0.00060 -0.00284 -0.04104 -0.04389 -0.96804 D16 -0.11783 0.00017 -0.00728 0.08751 0.08021 -0.03762 D17 3.01006 0.00034 -0.00701 0.09212 0.08508 3.09515 D18 3.05179 0.00111 0.00091 0.06509 0.06602 3.11782 D19 -0.10350 0.00129 0.00117 0.06969 0.07090 -0.03260 D20 3.13728 -0.00008 0.00038 -0.00649 -0.00608 3.13120 D21 -0.01198 -0.00007 0.00098 -0.01561 -0.01463 -0.02661 D22 0.00967 -0.00025 0.00011 -0.01116 -0.01104 -0.00138 D23 -3.13959 -0.00024 0.00071 -0.02028 -0.01959 3.12400 D24 -3.12911 -0.00014 -0.00028 -0.00148 -0.00174 -3.13085 D25 0.01181 -0.00015 -0.00010 -0.00385 -0.00393 0.00788 D26 -0.00060 0.00007 -0.00002 0.00301 0.00297 0.00238 D27 3.14032 0.00006 0.00015 0.00064 0.00079 3.14111 D28 -0.01020 0.00022 -0.00013 0.01035 0.01023 0.00003 D29 3.13339 0.00015 0.00002 0.00451 0.00453 3.13792 D30 3.13916 0.00020 -0.00073 0.01954 0.01879 -3.12524 D31 -0.00044 0.00012 -0.00059 0.01370 0.01309 0.01266 D32 0.00157 -0.00002 0.00005 -0.00128 -0.00123 0.00035 D33 -3.13444 -0.00015 0.00011 -0.00717 -0.00706 -3.14151 D34 3.14116 0.00006 -0.00009 0.00459 0.00450 -3.13753 D35 0.00514 -0.00007 -0.00003 -0.00130 -0.00133 0.00381 D36 0.00752 -0.00017 0.00003 -0.00691 -0.00687 0.00065 D37 -3.13274 -0.00012 -0.00006 -0.00401 -0.00406 -3.13680 D38 -3.13965 -0.00003 -0.00003 -0.00101 -0.00104 -3.14069 D39 0.00328 0.00002 -0.00012 0.00189 0.00177 0.00505 D40 -0.00799 0.00014 -0.00005 0.00601 0.00597 -0.00202 D41 3.13430 0.00015 -0.00023 0.00844 0.00822 -3.14067 D42 3.13228 0.00009 0.00004 0.00312 0.00316 3.13544 D43 -0.00862 0.00010 -0.00014 0.00555 0.00541 -0.00321 D44 3.11777 0.00034 -0.00043 0.01982 0.01935 3.13712 D45 -0.01585 0.00030 -0.00074 0.01725 0.01647 0.00062 D46 0.00354 -0.00014 0.00059 -0.00354 -0.00294 0.00060 D47 -3.13008 -0.00018 0.00027 -0.00611 -0.00582 -3.13590 D48 -3.12225 -0.00031 0.00053 -0.01543 -0.01491 -3.13716 D49 0.03703 -0.00024 0.00064 -0.02287 -0.02225 0.01478 D50 -0.00889 0.00025 -0.00055 0.00863 0.00808 -0.00081 D51 -3.13280 0.00032 -0.00044 0.00119 0.00074 -3.13206 D52 0.00162 -0.00003 -0.00023 -0.00259 -0.00283 -0.00121 D53 3.13839 0.00004 -0.00024 0.00082 0.00058 3.13897 D54 3.13519 0.00001 0.00008 0.00001 0.00008 3.13527 D55 -0.01123 0.00008 0.00008 0.00342 0.00349 -0.00774 D56 -0.00145 0.00010 -0.00017 0.00363 0.00346 0.00200 D57 3.13872 0.00004 0.00007 0.00261 0.00267 3.14140 D58 -3.13819 0.00003 -0.00016 0.00020 0.00003 -3.13816 D59 0.00198 -0.00003 0.00007 -0.00082 -0.00075 0.00123 D60 -0.00392 0.00000 0.00021 0.00149 0.00170 -0.00223 D61 3.13842 -0.00010 0.00023 -0.00039 -0.00017 3.13825 D62 3.13909 0.00007 -0.00003 0.00251 0.00248 3.14157 D63 -0.00175 -0.00004 -0.00001 0.00063 0.00061 -0.00114 D64 0.00915 -0.00018 0.00015 -0.00765 -0.00751 0.00164 D65 3.13295 -0.00025 0.00004 -0.00013 -0.00011 3.13285 D66 -3.13319 -0.00007 0.00013 -0.00578 -0.00565 -3.13884 D67 -0.00938 -0.00014 0.00003 0.00174 0.00175 -0.00764 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.368129 0.001800 NO RMS Displacement 0.079027 0.001200 NO Predicted change in Energy=-2.947145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327765 -0.032187 -0.082061 2 6 0 0.276447 0.208471 1.452525 3 6 0 1.452736 0.004977 2.354559 4 6 0 2.705483 -0.462760 1.922779 5 6 0 3.750108 -0.610030 2.835458 6 6 0 3.559530 -0.294673 4.181651 7 6 0 2.315434 0.171095 4.619615 8 6 0 1.271043 0.318369 3.713983 9 1 0 0.299096 0.678799 4.033358 10 1 0 2.164420 0.421913 5.666114 11 1 0 4.376706 -0.411051 4.888996 12 1 0 4.714527 -0.975659 2.493313 13 1 0 2.849819 -0.721935 0.881859 14 8 0 -0.798625 0.596386 1.895563 15 6 0 0.881145 1.211017 -0.769296 16 6 0 0.146167 2.404348 -0.700133 17 6 0 0.620430 3.563889 -1.310623 18 6 0 1.836722 3.546929 -1.997501 19 6 0 2.569823 2.361962 -2.069211 20 6 0 2.097171 1.198717 -1.458246 21 1 0 2.667927 0.278873 -1.524624 22 1 0 3.515768 2.338257 -2.604085 23 1 0 2.208336 4.449975 -2.474454 24 1 0 0.038742 4.479938 -1.250502 25 1 0 -0.797149 2.419912 -0.161061 26 8 0 1.079730 -1.167486 -0.495780 27 1 0 0.664770 -1.954499 -0.110554 28 1 0 -0.727300 -0.150952 -0.358589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554189 0.000000 3 C 2.684038 1.496239 0.000000 4 C 3.139796 2.563573 1.405200 0.000000 5 C 4.534121 3.827371 2.426400 1.394961 0.000000 6 C 5.356533 4.298827 2.804752 2.420775 1.395710 7 C 5.108611 3.766871 2.429469 2.797648 2.419021 8 C 3.927163 2.472952 1.406862 2.424086 2.789175 9 H 4.176482 2.623437 2.145527 3.398294 3.873698 10 H 6.051530 4.622156 3.412729 3.884321 3.404692 11 H 6.422528 5.385654 3.891793 3.405012 2.156208 12 H 5.173623 4.709773 3.408839 2.150543 1.086670 13 H 2.786691 2.795274 2.156174 1.082367 2.153972 14 O 2.361113 1.225782 2.372566 3.660779 4.798940 15 C 1.524493 2.511423 3.397017 3.657459 4.953930 16 C 2.520257 3.077789 4.098201 4.652964 5.880075 17 C 3.811402 4.360291 5.176114 5.569223 6.663819 18 C 4.330812 5.048013 5.624348 5.674588 6.655739 19 C 3.835041 4.722258 5.135465 4.892182 5.855049 20 C 2.557305 3.573263 4.046949 3.816003 4.943649 21 H 2.766606 3.819365 4.074282 3.526474 4.579474 22 H 4.705632 5.611174 5.855634 5.384677 6.191603 23 H 5.417552 6.094564 6.606687 6.611942 7.495058 24 H 4.669910 5.060463 5.917865 6.450696 7.508468 25 H 2.698974 2.940534 4.149968 4.992055 6.231952 26 O 1.423207 2.516826 3.104551 2.998189 4.305674 27 H 1.951837 2.696748 3.246108 3.244108 4.472795 28 H 1.097149 2.101625 3.483970 4.133505 5.519047 6 7 8 9 10 6 C 0.000000 7 C 1.398759 0.000000 8 C 2.414893 1.390184 0.000000 9 H 3.405887 2.160342 1.084708 0.000000 10 H 2.159504 1.086681 2.149339 2.492251 0.000000 11 H 1.087041 2.158774 3.399685 4.306599 2.488364 12 H 2.155979 3.404681 3.875839 4.960343 4.303826 13 H 3.402186 3.879934 3.405245 4.289544 4.966613 14 O 5.001370 4.159170 2.769020 2.404569 4.798659 15 C 5.826897 5.672652 4.587879 4.866983 6.609386 16 C 6.539692 6.163834 5.010097 5.040520 6.966526 17 C 7.327475 7.039305 6.016924 6.081541 7.805817 18 C 7.477158 7.443900 6.585184 6.852862 8.282759 19 C 6.863709 7.043082 6.269644 6.725369 7.985198 20 C 6.014744 6.167985 5.311258 5.801820 7.166900 21 H 5.803920 6.155286 5.421794 6.054954 7.209764 22 H 7.278767 7.636703 7.002623 7.560187 8.596203 23 H 8.284995 8.285294 7.499697 7.760064 9.082734 24 H 8.043702 7.629399 6.594190 6.514263 8.296122 25 H 6.723746 6.131901 4.869278 4.671871 6.835119 26 O 5.365592 5.430104 4.468385 4.952903 6.455360 27 H 5.436697 5.442181 4.490053 4.923412 6.423875 28 H 6.245907 5.843326 4.560645 4.585976 6.707254 11 12 13 14 15 11 H 0.000000 12 H 2.484391 0.000000 13 H 4.299439 2.477559 0.000000 14 O 6.062972 5.763981 4.009577 0.000000 15 C 6.845898 5.488260 3.215322 3.209497 0.000000 16 C 7.553959 6.518625 4.425616 3.301363 1.403217 17 C 8.267106 7.199935 5.305228 4.593411 2.428377 18 C 8.339123 6.993067 5.247883 5.550379 2.806795 19 C 7.705263 6.046164 4.277574 5.493918 2.422000 20 C 6.933622 5.214718 3.119531 4.471742 1.397685 21 H 6.673113 4.680411 2.612636 4.880111 2.152209 22 H 8.027837 6.196978 4.686157 6.472630 3.402699 23 H 9.085802 7.771564 6.198790 6.556601 3.893565 24 H 8.968453 8.102016 6.285587 5.067631 3.409846 25 H 7.764419 6.996726 4.925369 2.748627 2.155933 26 O 6.359092 4.709908 2.286836 3.515391 2.402399 27 H 6.415309 4.913124 2.697876 3.559922 3.240563 28 H 7.325004 6.198950 3.828905 2.375879 2.147262 16 17 18 19 20 16 C 0.000000 17 C 1.393614 0.000000 18 C 2.417981 1.396945 0.000000 19 C 2.783932 2.412512 1.395251 0.000000 20 C 2.415513 2.792239 2.423372 1.396358 0.000000 21 H 3.399516 3.876773 3.405099 2.155332 1.084564 22 H 3.870868 3.399736 2.155929 1.086952 2.150329 23 H 3.403726 2.158957 1.086772 2.157474 3.408184 24 H 2.150004 1.086794 2.158991 3.400364 3.879008 25 H 1.086593 2.153998 3.402933 3.870516 3.398691 26 O 3.697472 4.822949 5.005388 4.141626 2.749626 27 H 4.429007 5.647543 5.932938 5.108561 3.716291 28 H 2.721976 4.064823 4.789004 4.484638 3.317904 21 22 23 24 25 21 H 0.000000 22 H 2.474900 0.000000 23 H 4.302498 2.487074 0.000000 24 H 4.963537 4.302173 2.491203 0.000000 25 H 4.295359 4.957448 4.301846 2.475742 0.000000 26 O 2.381774 4.761246 6.061747 5.791947 4.062528 27 H 3.316653 5.724826 6.999136 6.564554 4.612509 28 H 3.615516 5.407591 5.853492 4.777810 2.579387 26 27 28 26 O 0.000000 27 H 0.969526 0.000000 28 H 2.077864 2.291760 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684361 1.031040 1.177409 2 6 0 0.530905 1.343340 0.260293 3 6 0 1.640304 0.371270 0.009208 4 6 0 1.724660 -0.899188 0.603690 5 6 0 2.791796 -1.744634 0.299786 6 6 0 3.781869 -1.336102 -0.595124 7 6 0 3.705494 -0.072839 -1.190825 8 6 0 2.644531 0.773666 -0.890161 9 1 0 2.566615 1.756688 -1.342034 10 1 0 4.472022 0.247110 -1.891497 11 1 0 4.611434 -1.998586 -0.828780 12 1 0 2.850775 -2.724039 0.766839 13 1 0 0.965442 -1.210923 1.309328 14 8 0 0.527649 2.447917 -0.271158 15 6 0 -1.734812 0.266544 0.379804 16 6 0 -2.360214 0.906937 -0.700838 17 6 0 -3.321752 0.240508 -1.458119 18 6 0 -3.670389 -1.075852 -1.146504 19 6 0 -3.051358 -1.715520 -0.072097 20 6 0 -2.087412 -1.050296 0.688234 21 1 0 -1.615865 -1.550450 1.527143 22 1 0 -3.318327 -2.738598 0.179904 23 1 0 -4.420092 -1.597355 -1.735616 24 1 0 -3.799188 0.750525 -2.290619 25 1 0 -2.085390 1.928837 -0.947572 26 8 0 -0.381444 0.306478 2.364324 27 1 0 0.227416 0.844682 2.893102 28 1 0 -1.080057 2.023710 1.425937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9198850 0.3371567 0.3179163 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.1050375001 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 -0.029671 -0.000395 0.002093 Ang= -3.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148361907 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0095 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 0.004016940 0.001159874 -0.000226350 2 6 -0.004568207 -0.002856485 -0.000222476 3 6 -0.000317619 0.001192913 -0.000243070 4 6 -0.000639200 -0.000046950 -0.000409907 5 6 -0.000029533 -0.000137168 -0.000098116 6 6 -0.000184510 0.000104014 -0.000055152 7 6 0.000143495 0.000091302 0.000036284 8 6 0.000291261 -0.000343866 -0.000027608 9 1 -0.000131788 0.000117498 -0.000187393 10 1 0.000030892 -0.000181604 0.000034442 11 1 -0.000031299 0.000011759 -0.000074156 12 1 0.000019282 0.000142296 -0.000015608 13 1 0.000487011 0.000062616 0.000024320 14 8 0.002638738 0.000803304 0.000777881 15 6 -0.002139124 0.001210541 0.000515555 16 6 0.000531371 -0.000454020 -0.000125730 17 6 0.000222434 -0.000260370 0.000123546 18 6 0.000142272 -0.000377608 -0.000053780 19 6 0.000080257 0.000593385 -0.000201054 20 6 0.000228548 -0.000964179 0.000357893 21 1 -0.000536368 -0.000139488 -0.000305003 22 1 0.000010470 0.000065941 -0.000052113 23 1 -0.000021657 -0.000035790 -0.000034455 24 1 0.000038389 0.000011498 -0.000019644 25 1 -0.000081297 -0.000121998 0.000130221 26 8 0.000158333 0.000204809 0.000981963 27 1 0.000133502 0.000013552 0.000190838 28 1 -0.000492592 0.000134222 -0.000821328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568207 RMS 0.000904730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003541247 RMS 0.000582918 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.96D-04 DEPred=-2.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.2000D+00 5.8941D-01 Trust test= 1.00D+00 RLast= 1.96D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00183 0.00626 0.00999 0.01387 0.01570 Eigenvalues --- 0.01701 0.02017 0.02097 0.02115 0.02123 Eigenvalues --- 0.02128 0.02134 0.02137 0.02141 0.02144 Eigenvalues --- 0.02147 0.02149 0.02151 0.02163 0.02164 Eigenvalues --- 0.02281 0.02449 0.03961 0.06994 0.07346 Eigenvalues --- 0.07627 0.15950 0.15975 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16032 Eigenvalues --- 0.16068 0.16134 0.18144 0.20047 0.21956 Eigenvalues --- 0.21991 0.22005 0.22017 0.22690 0.23615 Eigenvalues --- 0.23866 0.26363 0.27979 0.29906 0.32383 Eigenvalues --- 0.33528 0.34989 0.35028 0.35172 0.35174 Eigenvalues --- 0.35184 0.35201 0.35216 0.35235 0.35379 Eigenvalues --- 0.36447 0.40181 0.40571 0.41622 0.41833 Eigenvalues --- 0.42198 0.43569 0.45447 0.45648 0.45870 Eigenvalues --- 0.46262 0.46401 0.46673 0.46871 0.49013 Eigenvalues --- 0.53378 0.59417 0.90311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-7.78818075D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96813 0.03187 Iteration 1 RMS(Cart)= 0.09867351 RMS(Int)= 0.00208760 Iteration 2 RMS(Cart)= 0.00424742 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93699 -0.00056 -0.00005 -0.00292 -0.00298 2.93401 R2 2.88087 -0.00109 -0.00024 0.00519 0.00495 2.88583 R3 2.68947 -0.00036 0.00010 -0.00396 -0.00386 2.68562 R4 2.07331 0.00067 0.00001 0.00069 0.00070 2.07401 R5 2.82748 -0.00102 -0.00011 -0.00034 -0.00044 2.82704 R6 2.31639 -0.00178 -0.00007 0.00060 0.00053 2.31692 R7 2.65544 -0.00003 -0.00007 0.00094 0.00087 2.65631 R8 2.65858 -0.00027 -0.00001 0.00040 0.00039 2.65897 R9 2.63609 -0.00019 -0.00001 -0.00008 -0.00009 2.63600 R10 2.04538 0.00003 0.00003 -0.00080 -0.00078 2.04460 R11 2.63751 -0.00007 0.00000 0.00012 0.00011 2.63762 R12 2.05351 -0.00002 0.00001 -0.00018 -0.00017 2.05334 R13 2.64327 -0.00014 -0.00001 -0.00005 -0.00007 2.64320 R14 2.05421 -0.00007 0.00000 0.00003 0.00002 2.05423 R15 2.62707 0.00004 0.00003 -0.00053 -0.00050 2.62656 R16 2.05353 -0.00001 0.00000 0.00000 0.00000 2.05353 R17 2.04980 0.00010 0.00000 0.00004 0.00005 2.04985 R18 2.65170 -0.00105 -0.00009 0.00083 0.00074 2.65243 R19 2.64124 -0.00007 0.00007 -0.00151 -0.00144 2.63980 R20 2.63355 -0.00003 0.00000 -0.00073 -0.00072 2.63282 R21 2.05336 0.00014 0.00003 -0.00054 -0.00051 2.05285 R22 2.63984 0.00012 -0.00002 0.00101 0.00098 2.64083 R23 2.05374 -0.00001 0.00000 0.00001 0.00001 2.05375 R24 2.63664 -0.00043 0.00001 -0.00119 -0.00118 2.63546 R25 2.05370 -0.00002 0.00000 -0.00004 -0.00004 2.05366 R26 2.63874 0.00029 -0.00002 0.00129 0.00128 2.64001 R27 2.05404 0.00003 0.00000 0.00014 0.00013 2.05417 R28 2.04953 -0.00015 -0.00004 -0.00007 -0.00011 2.04942 R29 1.83214 0.00001 0.00001 -0.00100 -0.00098 1.83115 A1 1.90797 0.00137 -0.00064 -0.00246 -0.00310 1.90487 A2 2.01307 -0.00153 0.00012 0.00487 0.00498 2.01805 A3 1.80686 0.00019 -0.00015 0.00372 0.00356 1.81041 A4 1.90465 0.00014 -0.00007 -0.00202 -0.00209 1.90256 A5 1.90046 -0.00067 0.00045 -0.00337 -0.00292 1.89754 A6 1.92674 0.00051 0.00031 -0.00094 -0.00064 1.92610 A7 2.15106 -0.00300 -0.00030 -0.00023 -0.00055 2.15052 A8 2.02065 0.00354 0.00010 0.00007 0.00017 2.02082 A9 2.11139 -0.00055 0.00019 0.00026 0.00044 2.11184 A10 2.16626 -0.00084 -0.00028 0.00208 0.00177 2.16804 A11 2.03836 0.00065 0.00019 -0.00169 -0.00152 2.03684 A12 2.07853 0.00019 0.00009 -0.00048 -0.00041 2.07811 A13 2.09637 -0.00014 -0.00004 -0.00030 -0.00034 2.09603 A14 2.08759 0.00053 -0.00014 0.00182 0.00168 2.08927 A15 2.09911 -0.00039 0.00019 -0.00145 -0.00127 2.09784 A16 2.10012 0.00000 0.00001 0.00024 0.00024 2.10036 A17 2.08763 0.00000 -0.00001 -0.00005 -0.00006 2.08757 A18 2.09543 0.00000 0.00000 -0.00018 -0.00018 2.09525 A19 2.09288 0.00012 0.00001 0.00026 0.00026 2.09314 A20 2.09530 -0.00010 -0.00002 0.00019 0.00017 2.09547 A21 2.09501 -0.00002 0.00001 -0.00045 -0.00043 2.09457 A22 2.09381 -0.00012 0.00000 -0.00046 -0.00047 2.09335 A23 2.09669 -0.00003 0.00001 -0.00037 -0.00035 2.09635 A24 2.09267 0.00015 -0.00001 0.00082 0.00081 2.09348 A25 2.10465 -0.00006 -0.00006 0.00075 0.00069 2.10535 A26 2.06491 -0.00019 0.00009 -0.00199 -0.00189 2.06301 A27 2.11362 0.00024 -0.00003 0.00123 0.00120 2.11482 A28 2.07278 0.00144 0.00002 0.00043 0.00044 2.07322 A29 2.13039 -0.00192 -0.00011 -0.00173 -0.00185 2.12855 A30 2.08000 0.00048 0.00007 0.00134 0.00141 2.08141 A31 2.10336 -0.00037 -0.00005 -0.00154 -0.00158 2.10178 A32 2.08444 0.00004 -0.00001 -0.00008 -0.00009 2.08435 A33 2.09538 0.00032 0.00005 0.00161 0.00166 2.09704 A34 2.09624 0.00020 0.00000 0.00097 0.00098 2.09722 A35 2.08856 -0.00006 0.00000 -0.00061 -0.00061 2.08795 A36 2.09838 -0.00014 0.00000 -0.00036 -0.00037 2.09802 A37 2.08640 0.00008 0.00005 -0.00034 -0.00029 2.08611 A38 2.09836 -0.00003 -0.00003 0.00027 0.00024 2.09860 A39 2.09843 -0.00005 -0.00002 0.00006 0.00005 2.09848 A40 2.10269 -0.00034 -0.00004 0.00005 0.00001 2.10270 A41 2.09564 0.00009 0.00001 0.00023 0.00024 2.09588 A42 2.08486 0.00025 0.00003 -0.00028 -0.00025 2.08461 A43 2.09767 -0.00006 -0.00004 -0.00049 -0.00053 2.09715 A44 2.08919 -0.00026 -0.00003 -0.00027 -0.00031 2.08888 A45 2.09627 0.00031 0.00007 0.00078 0.00085 2.09712 A46 1.88168 0.00000 -0.00017 0.00186 0.00169 1.88336 D1 -1.46408 0.00036 0.00072 -0.07161 -0.07089 -1.53497 D2 1.66433 -0.00052 0.00030 -0.06331 -0.06301 1.60132 D3 0.68934 0.00052 0.00021 -0.07269 -0.07249 0.61685 D4 -2.46544 -0.00036 -0.00022 -0.06439 -0.06462 -2.53005 D5 2.79588 0.00043 0.00056 -0.06855 -0.06798 2.72790 D6 -0.35889 -0.00045 0.00013 -0.06025 -0.06011 -0.41900 D7 -1.12483 -0.00010 0.00118 0.09157 0.09275 -1.03208 D8 2.01154 -0.00002 0.00045 0.10236 0.10280 2.11434 D9 2.94203 0.00078 0.00152 0.08853 0.09005 3.03208 D10 -0.20479 0.00086 0.00079 0.09931 0.10010 -0.10469 D11 0.83779 0.00048 0.00090 0.09293 0.09384 0.93163 D12 -2.30903 0.00056 0.00017 0.10371 0.10388 -2.20515 D13 1.07191 -0.00054 0.00151 0.01072 0.01223 1.08415 D14 -3.05610 0.00028 0.00070 0.00940 0.01009 -3.04601 D15 -0.96804 -0.00015 0.00140 0.00342 0.00482 -0.96322 D16 -0.03762 -0.00014 -0.00256 0.12305 0.12050 0.08288 D17 3.09515 -0.00012 -0.00271 0.11058 0.10786 -3.08017 D18 3.11782 0.00075 -0.00210 0.11433 0.11223 -3.05314 D19 -0.03260 0.00077 -0.00226 0.10186 0.09960 0.06699 D20 3.13120 -0.00002 0.00019 -0.01444 -0.01425 3.11695 D21 -0.02661 0.00012 0.00047 -0.00935 -0.00889 -0.03550 D22 -0.00138 -0.00005 0.00035 -0.00169 -0.00134 -0.00272 D23 3.12400 0.00010 0.00062 0.00340 0.00403 3.12803 D24 -3.13085 -0.00003 0.00006 0.00591 0.00595 -3.12490 D25 0.00788 -0.00003 0.00013 0.00499 0.00510 0.01298 D26 0.00238 -0.00002 -0.00009 -0.00589 -0.00598 -0.00361 D27 3.14111 -0.00002 -0.00003 -0.00682 -0.00684 3.13427 D28 0.00003 0.00007 -0.00033 0.00705 0.00672 0.00676 D29 3.13792 0.00013 -0.00014 0.00879 0.00864 -3.13662 D30 -3.12524 -0.00009 -0.00060 0.00190 0.00131 -3.12393 D31 0.01266 -0.00003 -0.00042 0.00364 0.00322 0.01588 D32 0.00035 -0.00003 0.00004 -0.00487 -0.00483 -0.00448 D33 -3.14151 -0.00002 0.00023 -0.00353 -0.00331 3.13837 D34 -3.13753 -0.00008 -0.00014 -0.00661 -0.00675 3.13890 D35 0.00381 -0.00007 0.00004 -0.00528 -0.00523 -0.00143 D36 0.00065 -0.00004 0.00022 -0.00271 -0.00249 -0.00184 D37 -3.13680 -0.00006 0.00013 -0.00081 -0.00068 -3.13748 D38 -3.14069 -0.00005 0.00003 -0.00404 -0.00401 3.13849 D39 0.00505 -0.00007 -0.00006 -0.00214 -0.00220 0.00285 D40 -0.00202 0.00007 -0.00019 0.00811 0.00791 0.00589 D41 -3.14067 0.00006 -0.00026 0.00906 0.00880 -3.13187 D42 3.13544 0.00009 -0.00010 0.00621 0.00611 3.14154 D43 -0.00321 0.00008 -0.00017 0.00716 0.00699 0.00378 D44 3.13712 -0.00001 -0.00062 0.01240 0.01179 -3.13427 D45 0.00062 0.00006 -0.00052 0.01352 0.01300 0.01362 D46 0.00060 -0.00008 0.00009 0.00194 0.00203 0.00264 D47 -3.13590 -0.00001 0.00019 0.00306 0.00324 -3.13266 D48 -3.13716 -0.00007 0.00048 -0.01143 -0.01096 3.13507 D49 0.01478 0.00022 0.00071 -0.01340 -0.01269 0.00209 D50 -0.00081 0.00002 -0.00026 -0.00061 -0.00087 -0.00168 D51 -3.13206 0.00031 -0.00002 -0.00257 -0.00260 -3.13466 D52 -0.00121 0.00009 0.00009 -0.00106 -0.00097 -0.00217 D53 3.13897 0.00004 -0.00002 -0.00006 -0.00008 3.13889 D54 3.13527 0.00002 0.00000 -0.00219 -0.00219 3.13308 D55 -0.00774 -0.00004 -0.00011 -0.00119 -0.00130 -0.00904 D56 0.00200 -0.00004 -0.00011 -0.00116 -0.00127 0.00073 D57 3.14140 -0.00008 -0.00009 -0.00012 -0.00021 3.14119 D58 -3.13816 0.00002 0.00000 -0.00217 -0.00217 -3.14033 D59 0.00123 -0.00003 0.00002 -0.00113 -0.00110 0.00013 D60 -0.00223 -0.00003 -0.00005 0.00250 0.00244 0.00022 D61 3.13825 -0.00009 0.00001 0.00108 0.00108 3.13933 D62 3.14157 0.00002 -0.00008 0.00146 0.00138 -3.14024 D63 -0.00114 -0.00005 -0.00002 0.00004 0.00002 -0.00113 D64 0.00164 0.00004 0.00024 -0.00161 -0.00137 0.00027 D65 3.13285 -0.00026 0.00000 0.00035 0.00036 3.13321 D66 -3.13884 0.00010 0.00018 -0.00020 -0.00002 -3.13886 D67 -0.00764 -0.00019 -0.00006 0.00177 0.00171 -0.00592 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.419816 0.001800 NO RMS Displacement 0.099985 0.001200 NO Predicted change in Energy=-1.815770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366001 -0.018421 -0.069064 2 6 0 0.308282 0.261918 1.456939 3 6 0 1.461426 0.020039 2.378777 4 6 0 2.737912 -0.390626 1.957091 5 6 0 3.760849 -0.562709 2.889706 6 6 0 3.523373 -0.336856 4.246456 7 6 0 2.255328 0.069360 4.674794 8 6 0 1.234902 0.249431 3.748415 9 1 0 0.246624 0.572592 4.057475 10 1 0 2.068172 0.249738 5.729929 11 1 0 4.323062 -0.475240 4.969666 12 1 0 4.745843 -0.875896 2.554505 13 1 0 2.920133 -0.582130 0.907926 14 8 0 -0.753672 0.707550 1.877526 15 6 0 0.899084 1.220144 -0.785902 16 6 0 0.200941 2.430597 -0.653556 17 6 0 0.652020 3.579508 -1.299792 18 6 0 1.807472 3.535881 -2.084610 19 6 0 2.503895 2.334787 -2.216322 20 6 0 2.054000 1.180431 -1.570751 21 1 0 2.595220 0.247356 -1.683034 22 1 0 3.402567 2.290036 -2.826242 23 1 0 2.160265 4.431197 -2.589561 24 1 0 0.100060 4.509299 -1.190450 25 1 0 -0.692830 2.466549 -0.037132 26 8 0 1.137944 -1.146496 -0.457994 27 1 0 0.733825 -1.934222 -0.064108 28 1 0 -0.685927 -0.161222 -0.347634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552613 0.000000 3 C 2.682044 1.496005 0.000000 4 C 3.141624 2.564969 1.405660 0.000000 5 C 4.536029 3.827930 2.426518 1.394913 0.000000 6 C 5.356688 4.298458 2.804857 2.420956 1.395770 7 C 5.107000 3.765987 2.429899 2.798282 2.419224 8 C 3.924268 2.471769 1.407068 2.424366 2.788791 9 H 4.170356 2.619753 2.144548 3.397928 3.873289 10 H 6.049596 4.621234 3.413374 3.884961 3.404717 11 H 6.423069 5.385268 3.891911 3.405212 2.156379 12 H 5.177006 4.710755 3.408955 2.150390 1.086581 13 H 2.792108 2.799214 2.157275 1.081955 2.152819 14 O 2.360067 1.226062 2.372885 3.661076 4.797808 15 C 1.527115 2.509498 3.430988 3.674219 4.987821 16 C 2.523205 3.028016 4.073654 4.605540 5.847010 17 C 3.813344 4.327138 5.182357 5.542580 6.661432 18 C 4.332820 5.050641 5.692338 5.711263 6.734830 19 C 3.836522 4.755034 5.249737 4.989992 6.003911 20 C 2.557665 3.613600 4.158897 3.921942 5.084049 21 H 2.764951 3.884550 4.223207 3.698364 4.787990 22 H 4.706564 5.659815 6.001095 5.523405 6.398327 23 H 5.419538 6.098106 6.680650 6.652496 7.584414 24 H 4.672097 5.009219 5.894587 6.393320 7.468220 25 H 2.701337 2.845149 4.057444 4.889823 6.130093 26 O 1.421167 2.517725 3.084269 2.993974 4.292731 27 H 1.950797 2.705125 3.211889 3.237948 4.446228 28 H 1.097518 2.103326 3.475240 4.133649 5.515013 6 7 8 9 10 6 C 0.000000 7 C 1.398722 0.000000 8 C 2.414306 1.389918 0.000000 9 H 3.405862 2.160837 1.084733 0.000000 10 H 2.159258 1.086680 2.149590 2.493868 0.000000 11 H 1.087054 2.158487 3.399019 4.306668 2.487594 12 H 2.155851 3.404673 3.875369 4.959839 4.303521 13 H 3.401446 3.880167 3.405859 4.289603 4.966846 14 O 4.999572 4.157652 2.768488 2.402287 4.797229 15 C 5.885216 5.743075 4.649203 4.929841 6.690629 16 C 6.535094 6.179584 5.020349 5.064393 6.999398 17 C 7.371800 7.112483 6.075653 6.156801 7.906316 18 C 7.617401 7.609657 6.719581 6.995894 8.481375 19 C 7.067143 7.258197 6.444931 6.896458 8.226798 20 C 6.188789 6.346798 5.461795 5.942474 7.359778 21 H 6.030060 6.369395 5.599206 6.210888 7.431677 22 H 7.545742 7.906523 7.217268 7.764995 8.896713 23 H 8.445325 8.473814 7.649406 7.920476 9.311660 24 H 8.047623 7.665463 6.620176 6.562001 8.361159 25 H 6.632087 6.053131 4.791882 4.608194 6.767303 26 O 5.336445 5.391880 4.433046 4.913164 6.411333 27 H 5.377185 5.365306 4.422075 4.848600 6.334117 28 H 6.233355 5.824854 4.542668 4.562139 6.685112 11 12 13 14 15 11 H 0.000000 12 H 2.484406 0.000000 13 H 4.298530 2.476032 0.000000 14 O 6.060821 5.762834 4.012511 0.000000 15 C 6.908294 5.509016 3.194040 3.176193 0.000000 16 C 7.553568 6.471528 4.348420 3.207265 1.403607 17 C 8.320074 7.173954 5.228536 4.507711 2.427287 18 C 8.495887 7.044089 5.210691 5.500675 2.806144 19 C 7.927424 6.172164 4.294484 5.478981 2.421559 20 C 7.118072 5.337812 3.162381 4.471828 1.396924 21 H 6.911296 4.882992 2.739834 4.909628 2.151288 22 H 8.322876 6.385919 4.735620 6.473331 3.402218 23 H 9.267833 7.830189 6.159811 6.504725 3.892894 24 H 8.979221 8.037929 6.186974 4.959297 3.408906 25 H 7.673417 6.889680 4.820901 2.600711 2.156008 26 O 6.328907 4.708005 2.315264 3.531339 2.401159 27 H 6.352176 4.906473 2.748263 3.600215 3.240112 28 H 7.311788 6.199781 3.841518 2.389705 2.147676 16 17 18 19 20 16 C 0.000000 17 C 1.393230 0.000000 18 C 2.418782 1.397466 0.000000 19 C 2.784782 2.412218 1.394625 0.000000 20 C 2.416192 2.791870 2.423422 1.397035 0.000000 21 H 3.399844 3.876356 3.405321 2.156410 1.084507 22 H 3.871786 3.399749 2.155569 1.087022 2.150841 23 H 3.404331 2.159556 1.086752 2.156924 3.408335 24 H 2.149288 1.086797 2.159240 3.399902 3.878643 25 H 1.086323 2.154439 3.403989 3.871082 3.398700 26 O 3.702946 4.824921 5.001880 4.132418 2.737148 27 H 4.436559 5.651091 5.929348 5.098001 3.703228 28 H 2.756383 4.085312 4.785676 4.460608 3.286829 21 22 23 24 25 21 H 0.000000 22 H 2.476141 0.000000 23 H 4.302964 2.486745 0.000000 24 H 4.963127 4.302034 2.491598 0.000000 25 H 4.294774 4.958081 4.302893 2.476216 0.000000 26 O 2.359492 4.748355 6.058001 5.796699 4.072217 27 H 3.293174 5.709285 6.995084 6.571855 4.626322 28 H 3.565972 5.372890 5.849561 4.810602 2.646062 26 27 28 26 O 0.000000 27 H 0.969005 0.000000 28 H 2.075921 2.289019 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665524 0.864479 1.271169 2 6 0 0.533014 1.272631 0.372547 3 6 0 1.662791 0.348729 0.043851 4 6 0 1.715982 -1.002598 0.427217 5 6 0 2.799652 -1.794986 0.048323 6 6 0 3.840969 -1.251570 -0.705688 7 6 0 3.797162 0.092885 -1.089025 8 6 0 2.715841 0.884490 -0.720273 9 1 0 2.657092 1.926970 -1.014263 10 1 0 4.604408 0.518059 -1.679326 11 1 0 4.684729 -1.872470 -0.995923 12 1 0 2.830462 -2.839813 0.345052 13 1 0 0.918014 -1.421990 1.025534 14 8 0 0.503270 2.415923 -0.069299 15 6 0 -1.747067 0.224840 0.403294 16 6 0 -2.303148 0.974109 -0.645269 17 6 0 -3.298139 0.427257 -1.452756 18 6 0 -3.749355 -0.875744 -1.225817 19 6 0 -3.197228 -1.622889 -0.185668 20 6 0 -2.200161 -1.077518 0.626818 21 1 0 -1.779914 -1.660375 1.439115 22 1 0 -3.542904 -2.636566 0.000299 23 1 0 -4.525674 -1.303442 -1.854652 24 1 0 -3.721495 1.019805 -2.259469 25 1 0 -1.946932 1.984186 -0.826799 26 8 0 -0.356941 -0.011599 2.346799 27 1 0 0.264521 0.444659 2.933811 28 1 0 -1.041679 1.821703 1.654281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9516528 0.3296087 0.3119393 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.0050447817 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998367 -0.056888 0.001807 0.004845 Ang= -6.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148534807 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0095 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 0.004020093 0.002440674 -0.000730315 2 6 -0.004356596 -0.003081480 -0.000130148 3 6 -0.000011997 0.001326665 0.000080984 4 6 -0.001157312 -0.000065956 -0.000354392 5 6 0.000018978 -0.000112994 -0.000091030 6 6 -0.000171981 0.000160950 -0.000068274 7 6 0.000295016 0.000067915 0.000142401 8 6 0.000028467 -0.000231218 -0.000349885 9 1 -0.000093739 0.000116823 0.000021549 10 1 -0.000001694 -0.000114996 0.000000147 11 1 -0.000012697 -0.000004778 -0.000105644 12 1 0.000001410 -0.000030199 -0.000020414 13 1 0.000388631 0.000139025 -0.000384931 14 8 0.002704248 -0.000052744 0.000995421 15 6 -0.002882939 0.001182314 0.001160530 16 6 0.000783604 -0.000368662 -0.000537824 17 6 0.000349536 -0.000065738 -0.000080617 18 6 -0.000059667 -0.000172773 0.000136877 19 6 0.000065988 0.000234284 -0.000139383 20 6 0.000652262 -0.000905801 0.000046480 21 1 -0.000539583 -0.000168346 -0.000237313 22 1 0.000001621 0.000056840 -0.000010283 23 1 -0.000024741 -0.000000769 -0.000017578 24 1 0.000046264 0.000042993 -0.000025862 25 1 -0.000019911 -0.000090913 -0.000148751 26 8 0.000606323 -0.000161383 0.001031463 27 1 0.000017814 -0.000234612 0.000382490 28 1 -0.000647398 0.000094878 -0.000565698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356596 RMS 0.000975009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004199236 RMS 0.000783856 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.73D-04 DEPred=-1.82D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.2000D+00 1.0991D+00 Trust test= 9.52D-01 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00223 0.00596 0.00944 0.01373 0.01566 Eigenvalues --- 0.01701 0.02012 0.02097 0.02117 0.02127 Eigenvalues --- 0.02131 0.02134 0.02137 0.02140 0.02144 Eigenvalues --- 0.02149 0.02150 0.02151 0.02162 0.02164 Eigenvalues --- 0.02284 0.02446 0.03895 0.07075 0.07343 Eigenvalues --- 0.07503 0.15913 0.15982 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16028 Eigenvalues --- 0.16077 0.16140 0.18208 0.19519 0.21949 Eigenvalues --- 0.21962 0.22004 0.22017 0.22377 0.23662 Eigenvalues --- 0.23768 0.26257 0.27695 0.29858 0.32310 Eigenvalues --- 0.33524 0.34964 0.35019 0.35172 0.35173 Eigenvalues --- 0.35184 0.35202 0.35216 0.35235 0.35378 Eigenvalues --- 0.36465 0.39356 0.40604 0.41319 0.41858 Eigenvalues --- 0.42118 0.43097 0.45329 0.45623 0.45898 Eigenvalues --- 0.46261 0.46409 0.46670 0.46881 0.47730 Eigenvalues --- 0.53384 0.69206 0.91324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.16166531D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03169 0.02686 -0.05855 Iteration 1 RMS(Cart)= 0.03366808 RMS(Int)= 0.00026686 Iteration 2 RMS(Cart)= 0.00046786 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93401 -0.00051 0.00001 -0.00335 -0.00335 2.93067 R2 2.88583 -0.00084 0.00059 0.00224 0.00283 2.88865 R3 2.68562 0.00027 -0.00031 0.00001 -0.00030 2.68532 R4 2.07401 0.00075 0.00001 0.00170 0.00172 2.07572 R5 2.82704 -0.00146 0.00018 -0.00007 0.00011 2.82715 R6 2.31692 -0.00202 0.00014 -0.00129 -0.00115 2.31577 R7 2.65631 -0.00055 0.00016 -0.00049 -0.00032 2.65599 R8 2.65897 -0.00033 0.00004 -0.00001 0.00002 2.65900 R9 2.63600 -0.00020 0.00002 -0.00009 -0.00008 2.63593 R10 2.04460 0.00041 -0.00007 0.00003 -0.00004 2.04456 R11 2.63762 -0.00002 0.00001 0.00014 0.00014 2.63777 R12 2.05334 0.00002 -0.00002 -0.00008 -0.00010 2.05324 R13 2.64320 -0.00003 0.00002 -0.00021 -0.00019 2.64301 R14 2.05423 -0.00008 0.00000 -0.00006 -0.00006 2.05417 R15 2.62656 0.00020 -0.00007 0.00006 -0.00001 2.62656 R16 2.05353 -0.00002 0.00000 -0.00003 -0.00003 2.05350 R17 2.04985 0.00013 -0.00001 0.00026 0.00025 2.05010 R18 2.65243 -0.00092 0.00019 -0.00035 -0.00015 2.65228 R19 2.63980 0.00036 -0.00018 0.00060 0.00042 2.64023 R20 2.63282 0.00018 -0.00003 -0.00002 -0.00005 2.63278 R21 2.05285 -0.00007 -0.00007 -0.00064 -0.00071 2.05214 R22 2.64083 -0.00013 0.00008 0.00002 0.00010 2.64093 R23 2.05375 0.00001 0.00000 -0.00001 0.00000 2.05375 R24 2.63546 -0.00025 -0.00006 -0.00070 -0.00076 2.63470 R25 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05365 R26 2.64001 0.00008 0.00007 0.00049 0.00056 2.64057 R27 2.05417 0.00001 0.00001 0.00004 0.00005 2.05423 R28 2.04942 -0.00010 0.00007 -0.00069 -0.00062 2.04880 R29 1.83115 0.00034 -0.00006 -0.00008 -0.00014 1.83101 A1 1.90487 0.00256 0.00108 0.01139 0.01247 1.91734 A2 2.01805 -0.00260 -0.00006 -0.00846 -0.00852 2.00954 A3 1.81041 0.00013 0.00038 0.00314 0.00352 1.81394 A4 1.90256 -0.00014 0.00007 -0.00234 -0.00226 1.90030 A5 1.89754 -0.00061 -0.00091 -0.00397 -0.00493 1.89261 A6 1.92610 0.00076 -0.00060 0.00061 0.00000 1.92610 A7 2.15052 -0.00391 0.00054 -0.00636 -0.00583 2.14469 A8 2.02082 0.00420 -0.00018 0.00803 0.00785 2.02867 A9 2.11184 -0.00030 -0.00034 -0.00168 -0.00203 2.10981 A10 2.16804 -0.00199 0.00057 -0.00045 0.00012 2.16816 A11 2.03684 0.00143 -0.00040 0.00022 -0.00018 2.03666 A12 2.07811 0.00056 -0.00017 0.00018 0.00001 2.07812 A13 2.09603 -0.00015 0.00007 -0.00026 -0.00019 2.09584 A14 2.08927 0.00034 0.00031 0.00189 0.00220 2.09146 A15 2.09784 -0.00018 -0.00038 -0.00161 -0.00199 2.09585 A16 2.10036 -0.00009 -0.00001 0.00010 0.00008 2.10045 A17 2.08757 0.00003 0.00002 -0.00023 -0.00021 2.08736 A18 2.09525 0.00006 -0.00001 0.00013 0.00012 2.09537 A19 2.09314 0.00015 0.00000 0.00021 0.00020 2.09334 A20 2.09547 -0.00015 0.00004 -0.00003 0.00001 2.09549 A21 2.09457 -0.00001 -0.00003 -0.00018 -0.00021 2.09436 A22 2.09335 -0.00012 -0.00001 -0.00046 -0.00048 2.09287 A23 2.09635 0.00004 -0.00004 -0.00009 -0.00013 2.09622 A24 2.09348 0.00008 0.00005 0.00056 0.00062 2.09409 A25 2.10535 -0.00035 0.00013 0.00021 0.00034 2.10569 A26 2.06301 0.00017 -0.00023 -0.00042 -0.00065 2.06236 A27 2.11482 0.00018 0.00010 0.00020 0.00029 2.11511 A28 2.07322 0.00283 -0.00003 0.00470 0.00465 2.07787 A29 2.12855 -0.00294 0.00014 -0.00407 -0.00395 2.12459 A30 2.08141 0.00010 -0.00009 -0.00066 -0.00075 2.08066 A31 2.10178 -0.00015 0.00004 -0.00010 -0.00006 2.10173 A32 2.08435 0.00002 0.00001 -0.00021 -0.00021 2.08414 A33 2.09704 0.00013 -0.00004 0.00031 0.00027 2.09730 A34 2.09722 0.00019 0.00002 0.00073 0.00075 2.09797 A35 2.08795 -0.00003 -0.00002 -0.00025 -0.00027 2.08768 A36 2.09802 -0.00016 -0.00001 -0.00048 -0.00048 2.09754 A37 2.08611 0.00004 -0.00010 -0.00033 -0.00043 2.08568 A38 2.09860 -0.00003 0.00007 0.00019 0.00026 2.09886 A39 2.09848 -0.00001 0.00003 0.00014 0.00017 2.09864 A40 2.10270 -0.00026 0.00007 -0.00026 -0.00018 2.10251 A41 2.09588 0.00007 -0.00001 0.00007 0.00006 2.09594 A42 2.08461 0.00019 -0.00007 0.00019 0.00012 2.08473 A43 2.09715 0.00008 0.00005 0.00062 0.00067 2.09782 A44 2.08888 -0.00034 0.00005 -0.00025 -0.00020 2.08868 A45 2.09712 0.00026 -0.00010 -0.00036 -0.00046 2.09666 A46 1.88336 -0.00002 0.00037 0.00059 0.00096 1.88432 D1 -1.53497 0.00074 -0.00358 -0.00491 -0.00846 -1.54342 D2 1.60132 0.00002 -0.00254 -0.00699 -0.00950 1.59182 D3 0.61685 0.00070 -0.00268 -0.00506 -0.00775 0.60910 D4 -2.53005 -0.00002 -0.00165 -0.00714 -0.00879 -2.53885 D5 2.72790 0.00025 -0.00319 -0.00693 -0.01014 2.71776 D6 -0.41900 -0.00047 -0.00215 -0.00901 -0.01118 -0.43018 D7 -1.03208 -0.00075 0.00077 0.00840 0.00918 -1.02290 D8 2.11434 -0.00069 0.00243 0.01463 0.01708 2.13141 D9 3.03208 0.00086 0.00006 0.01282 0.01289 3.04497 D10 -0.10469 0.00093 0.00172 0.01906 0.02079 -0.08391 D11 0.93163 0.00039 0.00131 0.01585 0.01714 0.94877 D12 -2.20515 0.00045 0.00297 0.02208 0.02504 -2.18011 D13 1.08415 -0.00097 -0.00239 -0.02993 -0.03232 1.05183 D14 -3.04601 0.00041 -0.00096 -0.02285 -0.02380 -3.06981 D15 -0.96322 0.00004 -0.00242 -0.02880 -0.03122 -0.99445 D16 0.08288 -0.00034 0.00852 0.02376 0.03227 0.11515 D17 -3.08017 -0.00026 0.00840 0.02126 0.02966 -3.05052 D18 -3.05314 0.00041 0.00742 0.02592 0.03334 -3.01980 D19 0.06699 0.00048 0.00731 0.02341 0.03072 0.09771 D20 3.11695 0.00008 -0.00081 -0.00486 -0.00567 3.11127 D21 -0.03550 0.00019 -0.00114 -0.00228 -0.00342 -0.03891 D22 -0.00272 -0.00001 -0.00069 -0.00231 -0.00300 -0.00571 D23 3.12803 0.00010 -0.00102 0.00028 -0.00074 3.12729 D24 -3.12490 -0.00002 0.00009 0.00221 0.00229 -3.12261 D25 0.01298 -0.00005 -0.00007 -0.00031 -0.00037 0.01260 D26 -0.00361 0.00002 -0.00002 -0.00017 -0.00018 -0.00379 D27 3.13427 -0.00001 -0.00017 -0.00268 -0.00285 3.13142 D28 0.00676 -0.00001 0.00081 0.00275 0.00356 0.01032 D29 -3.13662 0.00002 0.00054 0.00432 0.00485 -3.13177 D30 -3.12393 -0.00012 0.00114 0.00013 0.00127 -3.12266 D31 0.01588 -0.00010 0.00087 0.00169 0.00256 0.01844 D32 -0.00448 0.00002 -0.00023 -0.00070 -0.00092 -0.00541 D33 3.13837 0.00000 -0.00052 -0.00107 -0.00159 3.13678 D34 3.13890 -0.00001 0.00005 -0.00227 -0.00222 3.13668 D35 -0.00143 -0.00003 -0.00024 -0.00265 -0.00289 -0.00432 D36 -0.00184 -0.00002 -0.00048 -0.00178 -0.00226 -0.00410 D37 -3.13748 -0.00006 -0.00026 -0.00286 -0.00312 -3.14060 D38 3.13849 0.00000 -0.00019 -0.00140 -0.00159 3.13690 D39 0.00285 -0.00004 0.00003 -0.00248 -0.00245 0.00040 D40 0.00589 0.00000 0.00060 0.00221 0.00281 0.00870 D41 -3.13187 0.00002 0.00076 0.00480 0.00556 -3.12631 D42 3.14154 0.00004 0.00038 0.00328 0.00366 -3.13798 D43 0.00378 0.00006 0.00054 0.00587 0.00641 0.01019 D44 -3.13427 -0.00009 0.00151 0.00325 0.00477 -3.12950 D45 0.01362 -0.00006 0.00138 0.00315 0.00454 0.01816 D46 0.00264 -0.00017 -0.00011 -0.00283 -0.00293 -0.00030 D47 -3.13266 -0.00013 -0.00024 -0.00292 -0.00316 -3.13583 D48 3.13507 0.00006 -0.00122 -0.00388 -0.00508 3.12999 D49 0.00209 0.00025 -0.00170 -0.00473 -0.00642 -0.00433 D50 -0.00168 0.00012 0.00045 0.00237 0.00281 0.00113 D51 -3.13466 0.00031 -0.00004 0.00152 0.00148 -3.13318 D52 -0.00217 0.00009 -0.00020 0.00149 0.00130 -0.00087 D53 3.13889 0.00006 0.00003 0.00110 0.00114 3.14003 D54 3.13308 0.00006 -0.00006 0.00159 0.00153 3.13461 D55 -0.00904 0.00002 0.00016 0.00120 0.00136 -0.00768 D56 0.00073 0.00003 0.00016 0.00032 0.00048 0.00121 D57 3.14119 -0.00005 0.00015 -0.00077 -0.00062 3.14057 D58 -3.14033 0.00007 -0.00007 0.00071 0.00064 -3.13969 D59 0.00013 -0.00001 -0.00008 -0.00038 -0.00046 -0.00033 D60 0.00022 -0.00008 0.00018 -0.00077 -0.00059 -0.00038 D61 3.13933 -0.00010 0.00002 -0.00060 -0.00057 3.13876 D62 -3.14024 0.00000 0.00019 0.00032 0.00050 -3.13974 D63 -0.00113 -0.00002 0.00004 0.00049 0.00053 -0.00060 D64 0.00027 0.00000 -0.00048 -0.00059 -0.00107 -0.00080 D65 3.13321 -0.00020 0.00001 0.00027 0.00028 3.13348 D66 -3.13886 0.00003 -0.00033 -0.00076 -0.00109 -3.13995 D67 -0.00592 -0.00017 0.00016 0.00009 0.00025 -0.00567 Item Value Threshold Converged? Maximum Force 0.004199 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.160790 0.001800 NO RMS Displacement 0.033732 0.001200 NO Predicted change in Energy=-9.990382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370425 -0.002365 -0.055578 2 6 0 0.306489 0.273545 1.469183 3 6 0 1.458666 0.020658 2.389372 4 6 0 2.742725 -0.359261 1.962456 5 6 0 3.765057 -0.537832 2.894453 6 6 0 3.518421 -0.353128 4.255864 7 6 0 2.242026 0.019240 4.689796 8 6 0 1.223149 0.209305 3.763716 9 1 0 0.229260 0.511821 4.076136 10 1 0 2.047282 0.164652 5.748934 11 1 0 4.317403 -0.497885 4.978560 12 1 0 4.757076 -0.822653 2.554864 13 1 0 2.934146 -0.520616 0.909886 14 8 0 -0.750880 0.724099 1.894281 15 6 0 0.900651 1.232042 -0.784789 16 6 0 0.210517 2.447550 -0.657748 17 6 0 0.660395 3.586897 -1.321464 18 6 0 1.805711 3.529101 -2.120194 19 6 0 2.493063 2.322896 -2.248571 20 6 0 2.044450 1.177762 -1.585290 21 1 0 2.578830 0.240823 -1.694958 22 1 0 3.383532 2.266487 -2.869505 23 1 0 2.156823 4.417094 -2.639047 24 1 0 0.115098 4.520945 -1.215029 25 1 0 -0.675817 2.494711 -0.032072 26 8 0 1.149441 -1.129300 -0.432960 27 1 0 0.762486 -1.913397 -0.015486 28 1 0 -0.679656 -0.150597 -0.341757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550842 0.000000 3 C 2.676300 1.496065 0.000000 4 C 3.134908 2.564957 1.405490 0.000000 5 C 4.529121 3.827717 2.426202 1.394872 0.000000 6 C 5.349901 4.298233 2.804656 2.421045 1.395846 7 C 5.101170 3.766075 2.430145 2.798633 2.419341 8 C 3.919050 2.471694 1.407081 2.424235 2.788392 9 H 4.165978 2.618958 2.144261 3.397636 3.872985 10 H 6.044180 4.621524 3.413775 3.885298 3.404747 11 H 6.416130 5.385003 3.891678 3.405247 2.156429 12 H 5.170106 4.710422 3.408529 2.150184 1.086529 13 H 2.788077 2.801444 2.158448 1.081934 2.151561 14 O 2.363689 1.225454 2.371084 3.658359 4.794424 15 C 1.528610 2.520344 3.442982 3.670536 4.987393 16 C 2.527897 3.042917 4.090552 4.599536 5.845117 17 C 3.816982 4.346408 5.208224 5.540071 6.665303 18 C 4.335197 5.072469 5.724141 5.715364 6.747270 19 C 3.836880 4.775212 5.280227 4.998905 6.020999 20 C 2.556380 3.628763 4.180905 3.928935 5.096258 21 H 2.761115 3.895689 4.240871 3.709938 4.803762 22 H 4.705814 5.680161 6.033626 5.536518 6.421290 23 H 5.421913 6.121298 6.715733 6.658128 7.599824 24 H 4.676521 5.028124 5.920259 6.388838 7.470025 25 H 2.707501 2.855218 4.066983 4.879521 6.122273 26 O 1.421009 2.509321 3.063263 2.978176 4.273518 27 H 1.951247 2.682330 3.163634 3.201397 4.401745 28 H 1.098426 2.105204 3.472868 4.131057 5.511667 6 7 8 9 10 6 C 0.000000 7 C 1.398620 0.000000 8 C 2.413880 1.389914 0.000000 9 H 3.405733 2.161121 1.084867 0.000000 10 H 2.159075 1.086666 2.149949 2.494792 0.000000 11 H 1.087022 2.158238 3.398584 4.306599 2.487143 12 H 2.155950 3.404732 3.874907 4.959457 4.303468 13 H 3.400735 3.880489 3.406559 4.290394 4.967143 14 O 4.996441 4.155625 2.767054 2.401296 4.795940 15 C 5.896919 5.765523 4.673210 4.959645 6.718900 16 C 6.552068 6.214495 5.058113 5.114397 7.044921 17 C 7.402614 7.166937 6.130569 6.227042 7.976575 18 C 7.658928 7.673686 6.780916 7.069913 8.561603 19 C 7.107752 7.315108 6.498273 6.957494 8.295592 20 C 6.215729 6.384192 5.497664 5.982486 7.403867 21 H 6.053750 6.397470 5.624587 6.236942 7.463235 22 H 7.592855 7.968449 7.273161 7.827529 8.971107 23 H 8.494042 8.547533 7.718329 8.003770 9.404972 24 H 8.078977 7.723739 6.678766 6.639468 8.438449 25 H 6.639895 6.077648 4.820493 4.650633 6.801800 26 O 5.310327 5.362417 4.405608 4.885894 6.379361 27 H 5.317335 5.297528 4.358950 4.786166 6.260793 28 H 6.229204 5.820790 4.539284 4.558805 6.680725 11 12 13 14 15 11 H 0.000000 12 H 2.484570 0.000000 13 H 4.297444 2.473915 0.000000 14 O 6.057517 5.759027 4.012203 0.000000 15 C 6.919756 5.499733 3.174718 3.187943 0.000000 16 C 7.570341 6.456493 4.322689 3.226053 1.403526 17 C 8.351614 7.159109 5.198128 4.530820 2.427156 18 C 8.539175 7.035942 5.182177 5.524509 2.806941 19 C 7.969721 6.171971 4.272701 5.499322 2.422477 20 C 7.145504 5.338621 3.146736 4.486323 1.397148 21 H 6.935717 4.892517 2.737015 4.919671 2.151094 22 H 8.372932 6.391650 4.717381 6.493534 3.403060 23 H 9.319499 7.822594 6.130264 6.530238 3.893687 24 H 9.011580 8.019607 6.154644 4.983349 3.408678 25 H 7.680775 6.871206 4.797011 2.617544 2.155497 26 O 6.302319 4.694269 2.314931 3.530207 2.400337 27 H 6.291392 4.873723 2.740850 3.590805 3.241096 28 H 7.307324 6.196784 3.842277 2.402090 2.146005 16 17 18 19 20 16 C 0.000000 17 C 1.393205 0.000000 18 C 2.419327 1.397518 0.000000 19 C 2.785009 2.411617 1.394225 0.000000 20 C 2.415783 2.790904 2.423204 1.397329 0.000000 21 H 3.399169 3.875061 3.404601 2.156124 1.084178 22 H 3.872038 3.399321 2.155268 1.087049 2.151202 23 H 3.404814 2.159756 1.086747 2.156662 3.408270 24 H 2.149101 1.086796 2.158993 3.399169 3.877676 25 H 1.085948 2.154267 3.404144 3.870942 3.398043 26 O 3.704857 4.824015 4.997815 4.125461 2.729733 27 H 4.442413 5.654135 5.927808 5.091930 3.696347 28 H 2.764530 4.089551 4.783311 4.451995 3.275922 21 22 23 24 25 21 H 0.000000 22 H 2.475969 0.000000 23 H 4.302398 2.486571 0.000000 24 H 4.961830 4.301458 2.491437 0.000000 25 H 4.293940 4.957966 4.302990 2.475997 0.000000 26 O 2.347985 4.739123 6.053439 5.797135 4.077467 27 H 3.280304 5.699714 6.993023 6.577141 4.636853 28 H 3.549942 5.361092 5.846961 4.818459 2.663376 26 27 28 26 O 0.000000 27 H 0.968930 0.000000 28 H 2.076481 2.300802 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655675 0.849164 1.264889 2 6 0 0.543626 1.269539 0.376028 3 6 0 1.672243 0.345131 0.044509 4 6 0 1.702733 -1.018566 0.383334 5 6 0 2.784734 -1.810499 -0.001094 6 6 0 3.848637 -1.253628 -0.712705 7 6 0 3.829068 0.103848 -1.048878 8 6 0 2.747725 0.894297 -0.677732 9 1 0 2.704565 1.946142 -0.939833 10 1 0 4.655462 0.539948 -1.603616 11 1 0 4.691604 -1.874077 -1.006076 12 1 0 2.795846 -2.865850 0.257086 13 1 0 0.888626 -1.450691 0.949972 14 8 0 0.521198 2.415580 -0.057358 15 6 0 -1.750369 0.225893 0.398964 16 6 0 -2.309487 0.982921 -0.642275 17 6 0 -3.318905 0.448206 -1.439882 18 6 0 -3.783445 -0.849642 -1.209994 19 6 0 -3.230172 -1.603831 -0.176092 20 6 0 -2.218311 -1.070717 0.626687 21 1 0 -1.797170 -1.659253 1.433971 22 1 0 -3.586146 -2.613414 0.012857 23 1 0 -4.571452 -1.267215 -1.831039 24 1 0 -3.743570 1.046498 -2.241650 25 1 0 -1.944466 1.989122 -0.825584 26 8 0 -0.339160 -0.046884 2.321385 27 1 0 0.307035 0.387461 2.898102 28 1 0 -1.031056 1.799056 1.669037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9628264 0.3277409 0.3091151 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.5566505022 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005896 -0.000601 0.002080 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148671733 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0095 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 0.003084133 0.002330248 -0.001604615 2 6 -0.002879983 -0.001510186 0.000094315 3 6 -0.000064133 0.000931591 0.000326585 4 6 -0.000693311 -0.000052647 -0.000301613 5 6 0.000013542 0.000020452 0.000082288 6 6 -0.000064108 0.000019305 -0.000096844 7 6 0.000245379 -0.000019052 0.000095793 8 6 -0.000051526 0.000006785 -0.000366507 9 1 -0.000033947 -0.000030194 0.000082217 10 1 -0.000012742 0.000021891 -0.000022240 11 1 0.000020010 -0.000005358 -0.000100010 12 1 0.000013066 -0.000136812 -0.000001088 13 1 0.000252815 0.000252105 -0.000303159 14 8 0.001722822 -0.000186663 0.000323635 15 6 -0.002442414 0.000722658 0.001358318 16 6 0.000890144 -0.000798218 -0.000243645 17 6 0.000290543 0.000108212 -0.000101170 18 6 -0.000265594 -0.000055706 0.000184788 19 6 0.000077299 -0.000134194 -0.000044390 20 6 0.000770974 -0.000502513 0.000120812 21 1 -0.000461715 -0.000313389 -0.000237897 22 1 -0.000018034 0.000018398 -0.000006475 23 1 -0.000038816 0.000021964 0.000020359 24 1 0.000018016 0.000033806 -0.000012863 25 1 -0.000273978 -0.000034364 0.000075920 26 8 0.000435626 -0.000402408 0.000525312 27 1 -0.000123899 -0.000309953 0.000309905 28 1 -0.000410170 0.000004241 -0.000157731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084133 RMS 0.000737226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002389719 RMS 0.000494128 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.37D-04 DEPred=-9.99D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.8485D+00 2.9738D-01 Trust test= 1.37D+00 RLast= 9.91D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00692 0.00819 0.01426 0.01576 Eigenvalues --- 0.01708 0.02028 0.02108 0.02124 0.02127 Eigenvalues --- 0.02134 0.02136 0.02138 0.02144 0.02149 Eigenvalues --- 0.02149 0.02151 0.02158 0.02162 0.02174 Eigenvalues --- 0.02366 0.02445 0.03716 0.07023 0.07311 Eigenvalues --- 0.07856 0.15849 0.15994 0.15996 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16023 0.16042 Eigenvalues --- 0.16059 0.16086 0.17864 0.20215 0.21957 Eigenvalues --- 0.21975 0.22015 0.22025 0.22518 0.23709 Eigenvalues --- 0.24011 0.26036 0.27536 0.29669 0.33328 Eigenvalues --- 0.34112 0.34906 0.35168 0.35173 0.35183 Eigenvalues --- 0.35195 0.35215 0.35224 0.35255 0.35375 Eigenvalues --- 0.36503 0.36967 0.40821 0.40897 0.41833 Eigenvalues --- 0.42139 0.42983 0.45112 0.45613 0.45920 Eigenvalues --- 0.46258 0.46409 0.46676 0.46829 0.47007 Eigenvalues --- 0.53388 0.55751 0.87938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.15918066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83473 -0.64674 -0.38933 0.20133 Iteration 1 RMS(Cart)= 0.05283859 RMS(Int)= 0.00069384 Iteration 2 RMS(Cart)= 0.00115221 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93067 -0.00024 -0.00370 -0.00055 -0.00424 2.92642 R2 2.88865 -0.00179 0.00180 -0.00161 0.00019 2.88885 R3 2.68532 0.00052 -0.00034 0.00150 0.00116 2.68648 R4 2.07572 0.00043 0.00160 0.00088 0.00248 2.07820 R5 2.82715 -0.00084 -0.00066 -0.00016 -0.00082 2.82634 R6 2.31577 -0.00144 -0.00128 -0.00086 -0.00214 2.31364 R7 2.65599 -0.00027 -0.00057 -0.00039 -0.00096 2.65503 R8 2.65900 -0.00028 0.00001 -0.00019 -0.00017 2.65883 R9 2.63593 -0.00007 -0.00015 0.00007 -0.00008 2.63585 R10 2.04456 0.00030 -0.00001 0.00021 0.00020 2.04476 R11 2.63777 -0.00014 0.00013 -0.00030 -0.00018 2.63759 R12 2.05324 0.00005 -0.00006 0.00013 0.00008 2.05332 R13 2.64301 0.00004 -0.00025 0.00011 -0.00015 2.64286 R14 2.05417 -0.00005 -0.00005 -0.00004 -0.00009 2.05409 R15 2.62656 0.00021 0.00008 0.00034 0.00042 2.62698 R16 2.05350 -0.00002 -0.00002 -0.00003 -0.00006 2.05344 R17 2.05010 0.00005 0.00025 -0.00001 0.00024 2.05034 R18 2.65228 -0.00106 -0.00056 -0.00114 -0.00170 2.65058 R19 2.64023 0.00023 0.00054 0.00064 0.00118 2.64141 R20 2.63278 0.00013 -0.00016 0.00001 -0.00014 2.63263 R21 2.05214 0.00027 -0.00051 0.00070 0.00018 2.05233 R22 2.64093 -0.00016 0.00011 -0.00056 -0.00044 2.64048 R23 2.05375 0.00002 -0.00001 0.00006 0.00005 2.05380 R24 2.63470 0.00012 -0.00079 0.00033 -0.00046 2.63424 R25 2.05365 0.00000 -0.00002 0.00000 -0.00002 2.05364 R26 2.64057 -0.00013 0.00061 -0.00017 0.00044 2.64100 R27 2.05423 -0.00001 0.00005 -0.00004 0.00001 2.05423 R28 2.04880 0.00007 -0.00078 -0.00075 -0.00153 2.04727 R29 1.83101 0.00043 -0.00022 0.00058 0.00037 1.83138 A1 1.91734 0.00058 0.00579 0.00090 0.00669 1.92403 A2 2.00954 -0.00118 -0.00543 -0.00240 -0.00781 2.00173 A3 1.81394 0.00004 0.00268 -0.00132 0.00133 1.81526 A4 1.90030 0.00045 -0.00274 0.00422 0.00152 1.90182 A5 1.89261 -0.00008 -0.00184 -0.00051 -0.00234 1.89027 A6 1.92610 0.00022 0.00186 -0.00112 0.00075 1.92685 A7 2.14469 -0.00239 -0.00689 -0.00159 -0.00847 2.13622 A8 2.02867 0.00229 0.00723 0.00085 0.00808 2.03675 A9 2.10981 0.00009 -0.00038 0.00072 0.00034 2.11015 A10 2.16816 -0.00152 -0.00135 -0.00318 -0.00455 2.16361 A11 2.03666 0.00116 0.00079 0.00271 0.00348 2.04013 A12 2.07812 0.00036 0.00048 0.00046 0.00093 2.07905 A13 2.09584 -0.00007 -0.00050 0.00008 -0.00041 2.09543 A14 2.09146 0.00016 0.00127 -0.00022 0.00104 2.09250 A15 2.09585 -0.00009 -0.00073 0.00011 -0.00063 2.09522 A16 2.10045 -0.00006 0.00018 -0.00023 -0.00004 2.10041 A17 2.08736 0.00004 -0.00027 0.00024 -0.00003 2.08733 A18 2.09537 0.00003 0.00009 -0.00002 0.00007 2.09544 A19 2.09334 0.00007 0.00026 0.00010 0.00036 2.09370 A20 2.09549 -0.00012 -0.00007 -0.00041 -0.00048 2.09500 A21 2.09436 0.00005 -0.00019 0.00031 0.00012 2.09448 A22 2.09287 -0.00001 -0.00049 0.00019 -0.00030 2.09257 A23 2.09622 0.00003 -0.00008 0.00014 0.00006 2.09627 A24 2.09409 -0.00002 0.00058 -0.00033 0.00024 2.09434 A25 2.10569 -0.00028 0.00003 -0.00059 -0.00056 2.10514 A26 2.06236 0.00021 -0.00030 0.00093 0.00063 2.06299 A27 2.11511 0.00007 0.00026 -0.00034 -0.00008 2.11503 A28 2.07787 0.00150 0.00411 0.00001 0.00415 2.08201 A29 2.12459 -0.00194 -0.00432 -0.00034 -0.00463 2.11996 A30 2.08066 0.00044 0.00009 0.00035 0.00046 2.08112 A31 2.10173 -0.00017 -0.00064 0.00022 -0.00043 2.10130 A32 2.08414 0.00006 -0.00023 0.00004 -0.00019 2.08395 A33 2.09730 0.00011 0.00086 -0.00025 0.00062 2.09792 A34 2.09797 0.00001 0.00084 -0.00022 0.00062 2.09859 A35 2.08768 0.00003 -0.00035 0.00013 -0.00022 2.08747 A36 2.09754 -0.00004 -0.00049 0.00008 -0.00041 2.09713 A37 2.08568 0.00012 -0.00011 0.00016 0.00004 2.08573 A38 2.09886 -0.00011 0.00006 -0.00052 -0.00047 2.09839 A39 2.09864 -0.00001 0.00005 0.00037 0.00042 2.09906 A40 2.10251 -0.00023 -0.00041 0.00007 -0.00033 2.10218 A41 2.09594 0.00009 0.00015 0.00011 0.00026 2.09620 A42 2.08473 0.00014 0.00026 -0.00019 0.00008 2.08480 A43 2.09782 -0.00017 0.00023 -0.00058 -0.00036 2.09746 A44 2.08868 -0.00022 -0.00044 -0.00011 -0.00055 2.08813 A45 2.09666 0.00039 0.00021 0.00068 0.00089 2.09755 A46 1.88432 -0.00007 0.00003 0.00122 0.00125 1.88557 D1 -1.54342 0.00053 -0.01581 0.01828 0.00250 -1.54092 D2 1.59182 0.00002 -0.01791 0.01447 -0.00343 1.58838 D3 0.60910 0.00071 -0.01877 0.02283 0.00405 0.61315 D4 -2.53885 0.00020 -0.02087 0.01901 -0.00188 -2.54073 D5 2.71776 0.00034 -0.01769 0.01916 0.00148 2.71924 D6 -0.43018 -0.00017 -0.01979 0.01534 -0.00445 -0.43464 D7 -1.02290 -0.00012 0.03255 0.02197 0.05452 -0.96838 D8 2.13141 -0.00016 0.03643 0.02007 0.05648 2.18789 D9 3.04497 0.00067 0.03728 0.02141 0.05869 3.10366 D10 -0.08391 0.00063 0.04115 0.01951 0.06066 -0.02325 D11 0.94877 0.00019 0.03766 0.02060 0.05828 1.00705 D12 -2.18011 0.00014 0.04153 0.01870 0.06024 -2.11986 D13 1.05183 -0.00035 -0.01511 -0.02027 -0.03539 1.01644 D14 -3.06981 -0.00009 -0.01356 -0.01748 -0.03102 -3.10083 D15 -0.99445 0.00021 -0.01632 -0.01618 -0.03250 -1.02695 D16 0.11515 -0.00018 0.03344 0.00898 0.04243 0.15758 D17 -3.05052 -0.00016 0.02790 0.00802 0.03594 -3.01458 D18 -3.01980 0.00036 0.03563 0.01297 0.04859 -2.97122 D19 0.09771 0.00038 0.03009 0.01200 0.04209 0.13980 D20 3.11127 0.00009 -0.00619 0.00073 -0.00544 3.10583 D21 -0.03891 0.00017 -0.00158 -0.00318 -0.00473 -0.04365 D22 -0.00571 0.00006 -0.00053 0.00169 0.00116 -0.00455 D23 3.12729 0.00014 0.00408 -0.00222 0.00187 3.12916 D24 -3.12261 -0.00001 0.00338 0.00059 0.00400 -3.11861 D25 0.01260 0.00001 0.00144 0.00103 0.00249 0.01509 D26 -0.00379 -0.00002 -0.00187 -0.00038 -0.00225 -0.00604 D27 3.13142 0.00000 -0.00382 0.00007 -0.00376 3.12766 D28 0.01032 -0.00006 0.00218 -0.00161 0.00057 0.01089 D29 -3.13177 -0.00006 0.00476 -0.00423 0.00053 -3.13124 D30 -3.12266 -0.00014 -0.00248 0.00231 -0.00015 -3.12281 D31 0.01844 -0.00014 0.00011 -0.00031 -0.00019 0.01825 D32 -0.00541 0.00001 -0.00143 0.00020 -0.00123 -0.00664 D33 3.13678 0.00002 -0.00053 -0.00030 -0.00083 3.13595 D34 3.13668 0.00001 -0.00403 0.00283 -0.00119 3.13549 D35 -0.00432 0.00002 -0.00313 0.00234 -0.00079 -0.00511 D36 -0.00410 0.00003 -0.00097 0.00112 0.00014 -0.00396 D37 -3.14060 0.00001 -0.00191 0.00075 -0.00116 3.14142 D38 3.13690 0.00002 -0.00187 0.00161 -0.00026 3.13664 D39 0.00040 0.00000 -0.00281 0.00125 -0.00156 -0.00117 D40 0.00870 -0.00003 0.00263 -0.00102 0.00161 0.01031 D41 -3.12631 -0.00005 0.00464 -0.00149 0.00316 -3.12316 D42 -3.13798 0.00000 0.00357 -0.00066 0.00291 -3.13507 D43 0.01019 -0.00002 0.00558 -0.00112 0.00446 0.01465 D44 -3.12950 -0.00011 0.00230 -0.00107 0.00126 -3.12824 D45 0.01816 -0.00008 0.00292 -0.00243 0.00051 0.01867 D46 -0.00030 -0.00009 -0.00148 0.00078 -0.00070 -0.00100 D47 -3.13583 -0.00006 -0.00086 -0.00058 -0.00145 -3.13728 D48 3.12999 0.00009 -0.00330 0.00115 -0.00213 3.12786 D49 -0.00433 0.00031 -0.00326 0.00376 0.00052 -0.00381 D50 0.00113 0.00004 0.00056 -0.00075 -0.00019 0.00094 D51 -3.13318 0.00026 0.00059 0.00186 0.00245 -3.13073 D52 -0.00087 0.00007 0.00147 -0.00068 0.00080 -0.00008 D53 3.14003 0.00004 0.00082 0.00004 0.00086 3.14088 D54 3.13461 0.00004 0.00085 0.00069 0.00155 3.13616 D55 -0.00768 0.00001 0.00019 0.00141 0.00161 -0.00607 D56 0.00121 0.00001 -0.00054 0.00054 0.00000 0.00121 D57 3.14057 -0.00004 -0.00110 0.00082 -0.00028 3.14029 D58 -3.13969 0.00004 0.00012 -0.00018 -0.00006 -3.13974 D59 -0.00033 -0.00001 -0.00044 0.00010 -0.00034 -0.00067 D60 -0.00038 -0.00006 -0.00038 -0.00052 -0.00090 -0.00127 D61 3.13876 -0.00008 -0.00024 -0.00047 -0.00071 3.13805 D62 -3.13974 -0.00001 0.00018 -0.00079 -0.00061 -3.14035 D63 -0.00060 -0.00004 0.00032 -0.00075 -0.00042 -0.00102 D64 -0.00080 0.00004 0.00036 0.00063 0.00099 0.00020 D65 3.13348 -0.00019 0.00032 -0.00200 -0.00167 3.13181 D66 -3.13995 0.00006 0.00022 0.00058 0.00081 -3.13914 D67 -0.00567 -0.00017 0.00018 -0.00204 -0.00186 -0.00753 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.209762 0.001800 NO RMS Displacement 0.052965 0.001200 NO Predicted change in Energy=-1.027777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374240 -0.003340 -0.051562 2 6 0 0.292426 0.272659 1.470043 3 6 0 1.443378 0.024783 2.392423 4 6 0 2.740454 -0.298430 1.959865 5 6 0 3.764633 -0.471315 2.890843 6 6 0 3.506568 -0.337731 4.256010 7 6 0 2.217124 -0.021140 4.695357 8 6 0 1.196062 0.164476 3.770445 9 1 0 0.192135 0.427240 4.087139 10 1 0 2.013500 0.083280 5.757624 11 1 0 4.307319 -0.478710 4.977425 12 1 0 4.767088 -0.711652 2.547397 13 1 0 2.942013 -0.420231 0.903766 14 8 0 -0.765763 0.721609 1.891526 15 6 0 0.905790 1.228348 -0.784608 16 6 0 0.251947 2.458634 -0.622617 17 6 0 0.707146 3.592333 -1.292193 18 6 0 1.820890 3.513711 -2.132309 19 6 0 2.472087 2.292166 -2.296485 20 6 0 2.018874 1.152385 -1.626657 21 1 0 2.522710 0.203252 -1.764432 22 1 0 3.337486 2.219187 -2.950275 23 1 0 2.175086 4.397926 -2.655481 24 1 0 0.190359 4.538934 -1.157807 25 1 0 -0.610720 2.521547 0.034148 26 8 0 1.163679 -1.130276 -0.409075 27 1 0 0.792909 -1.908818 0.033198 28 1 0 -0.672649 -0.158234 -0.350655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548596 0.000000 3 C 2.667754 1.495633 0.000000 4 C 3.119597 2.561037 1.404983 0.000000 5 C 4.513481 3.824708 2.425440 1.394830 0.000000 6 C 5.336523 4.297081 2.803771 2.420900 1.395752 7 C 5.092129 3.767417 2.429876 2.798871 2.419445 8 C 3.912964 2.473886 1.406991 2.424381 2.788456 9 H 4.165022 2.623575 2.144678 3.397914 3.873147 10 H 6.036665 4.623993 3.413655 3.885503 3.404773 11 H 6.402015 5.383833 3.890745 3.404884 2.156012 12 H 5.153000 4.706609 3.407844 2.150161 1.086569 13 H 2.771265 2.796619 2.158714 1.082038 2.151229 14 O 2.366590 1.224323 2.369972 3.652219 4.790218 15 C 1.528711 2.524482 3.439636 3.637194 4.956892 16 C 2.530291 3.026442 4.053838 4.523636 5.767839 17 C 3.818226 4.338453 5.181297 5.463356 6.584774 18 C 4.334968 5.081098 5.726109 5.667796 6.700046 19 C 3.835360 4.797506 5.308966 4.989963 6.017962 20 C 2.553712 3.652956 4.213749 3.935566 5.108021 21 H 2.755454 3.929480 4.298401 3.764238 4.865080 22 H 4.703509 5.709692 6.078444 5.550165 6.445147 23 H 5.421677 6.130431 6.718713 6.608844 7.549693 24 H 4.678658 5.011698 5.878073 6.294677 7.366790 25 H 2.711558 2.816906 4.001825 4.784456 6.021763 26 O 1.421623 2.501677 3.043153 2.964804 4.253075 27 H 1.952771 2.659671 3.118953 3.177786 4.366199 28 H 1.099739 2.105226 3.469228 4.124006 5.504071 6 7 8 9 10 6 C 0.000000 7 C 1.398543 0.000000 8 C 2.413799 1.390137 0.000000 9 H 3.405755 2.161377 1.084993 0.000000 10 H 2.159015 1.086636 2.150274 2.495235 0.000000 11 H 1.086976 2.158205 3.398589 4.306750 2.487197 12 H 2.155942 3.404828 3.875006 4.959644 4.303454 13 H 3.400451 3.880837 3.407062 4.291142 4.967454 14 O 4.996579 4.160619 2.772993 2.413490 4.804006 15 C 5.884258 5.771554 4.686640 4.988487 6.733424 16 C 6.497170 6.188056 5.045147 5.129517 7.032272 17 C 7.352872 7.154577 6.133477 6.262608 7.982476 18 C 7.647597 7.698648 6.815445 7.131667 8.605579 19 C 7.135945 7.369006 6.554612 7.030419 8.364099 20 C 6.248156 6.433064 5.548125 6.042373 7.461274 21 H 6.124244 6.470905 5.691780 6.302590 7.540227 22 H 7.648331 8.045494 7.346810 7.913881 9.063253 23 H 8.483396 8.576988 7.757133 8.072259 9.456353 24 H 8.005531 7.691656 6.665957 6.664495 8.426142 25 H 6.553751 6.015714 4.772856 4.632217 6.752025 26 O 5.280178 5.328710 4.375593 4.856510 6.342167 27 H 5.259696 5.227565 4.292795 4.717259 6.182827 28 H 6.222495 5.816512 4.536484 4.559018 6.677185 11 12 13 14 15 11 H 0.000000 12 H 2.484086 0.000000 13 H 4.296763 2.473327 0.000000 14 O 6.058027 5.752986 4.003383 0.000000 15 C 6.905467 5.456692 3.116829 3.195711 0.000000 16 C 7.512290 6.362877 4.225419 3.220855 1.402625 17 C 8.297153 7.053359 5.090927 4.532834 2.426010 18 C 8.524674 6.959413 5.094170 5.538759 2.806526 19 C 7.997224 6.144359 4.221319 5.521754 2.422966 20 C 7.177140 5.333858 3.119030 4.507481 1.397774 21 H 7.007321 4.946328 2.771972 4.944571 2.150652 22 H 8.430163 6.392025 4.687917 6.520923 3.403678 23 H 9.305334 7.739263 6.039126 6.545164 3.893263 24 H 8.931247 7.889464 6.034484 4.978410 3.407506 25 H 7.591089 6.759498 4.693847 2.591075 2.154653 26 O 6.270677 4.679800 2.321678 3.527746 2.402215 27 H 6.232308 4.852680 2.755436 3.577987 3.243973 28 H 7.300084 6.188353 3.835101 2.410430 2.145319 16 17 18 19 20 16 C 0.000000 17 C 1.393130 0.000000 18 C 2.419492 1.397284 0.000000 19 C 2.785421 2.411235 1.393982 0.000000 20 C 2.415868 2.790312 2.422962 1.397559 0.000000 21 H 3.398066 3.873648 3.403972 2.156201 1.083368 22 H 3.872452 3.399038 2.155209 1.087052 2.151458 23 H 3.404681 2.159255 1.086738 2.156690 3.408287 24 H 2.148922 1.086822 2.158557 3.398653 3.877113 25 H 1.086044 2.154654 3.404505 3.871455 3.398182 26 O 3.709060 4.826111 4.996806 4.121572 2.724776 27 H 4.449424 5.659212 5.928742 5.088745 3.691757 28 H 2.788698 4.105737 4.782803 4.436223 3.254259 21 22 23 24 25 21 H 0.000000 22 H 2.476707 0.000000 23 H 4.302336 2.486962 0.000000 24 H 4.960443 4.300997 2.490392 0.000000 25 H 4.292757 4.958481 4.302978 2.476355 0.000000 26 O 2.337147 4.733079 6.052297 5.800680 4.084207 27 H 3.268719 5.693541 6.993885 6.584456 4.647398 28 H 3.512799 5.337728 5.846401 4.843517 2.707976 26 27 28 26 O 0.000000 27 H 0.969125 0.000000 28 H 2.078552 2.315113 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646238 0.869284 1.249176 2 6 0 0.554254 1.281464 0.362002 3 6 0 1.673702 0.342690 0.041911 4 6 0 1.660998 -1.028056 0.349926 5 6 0 2.732785 -1.838288 -0.024704 6 6 0 3.828716 -1.292566 -0.694962 7 6 0 3.851648 0.071905 -1.000932 8 6 0 2.780068 0.880868 -0.640688 9 1 0 2.768388 1.938480 -0.882622 10 1 0 4.703718 0.499314 -1.522540 11 1 0 4.663589 -1.927635 -0.979901 12 1 0 2.710726 -2.899244 0.208791 13 1 0 0.821722 -1.452821 0.884713 14 8 0 0.542514 2.421446 -0.084396 15 6 0 -1.746581 0.243078 0.392398 16 6 0 -2.264118 0.963670 -0.693999 17 6 0 -3.278269 0.421639 -1.480453 18 6 0 -3.789575 -0.846685 -1.193534 19 6 0 -3.278302 -1.564815 -0.113684 20 6 0 -2.260881 -1.024906 0.677850 21 1 0 -1.872970 -1.582956 1.521527 22 1 0 -3.671192 -2.550999 0.120325 23 1 0 -4.581523 -1.268824 -1.806409 24 1 0 -3.670268 0.991523 -2.318756 25 1 0 -1.863665 1.947423 -0.920624 26 8 0 -0.323118 -0.021040 2.309331 27 1 0 0.347875 0.404293 2.864366 28 1 0 -1.020807 1.822499 1.649807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9662633 0.3284320 0.3094805 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.2747064788 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006818 0.001057 0.004484 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148813953 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0095 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 0.001541714 0.001448291 -0.001822283 2 6 -0.000669197 -0.000363942 0.000237816 3 6 -0.000173993 0.000737594 0.000479612 4 6 -0.000132415 -0.000365956 -0.000166320 5 6 0.000104251 0.000049496 -0.000003887 6 6 0.000017163 -0.000013218 -0.000035409 7 6 0.000033650 -0.000108915 0.000022412 8 6 -0.000030420 0.000121334 -0.000398116 9 1 -0.000026010 -0.000107743 0.000077401 10 1 -0.000011843 0.000108902 -0.000016742 11 1 0.000016805 -0.000012296 -0.000045066 12 1 0.000000004 -0.000108447 0.000022011 13 1 0.000244162 0.000285274 -0.000112222 14 8 0.000054771 -0.000251844 0.000471654 15 6 -0.001024391 -0.000055673 0.001345364 16 6 0.000344697 -0.000623670 -0.000044890 17 6 0.000127973 0.000317428 -0.000170233 18 6 -0.000295225 0.000168948 0.000165829 19 6 0.000105266 -0.000519623 0.000087144 20 6 0.000187762 0.000240336 -0.000104100 21 1 -0.000105397 -0.000710322 -0.000107862 22 1 -0.000012578 0.000018624 -0.000004581 23 1 0.000000263 0.000014850 0.000012642 24 1 0.000016291 0.000014801 0.000002997 25 1 -0.000205611 0.000087329 -0.000022355 26 8 0.000066738 -0.000111478 0.000049672 27 1 -0.000259011 -0.000090208 0.000085983 28 1 0.000084581 -0.000169874 -0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822283 RMS 0.000420843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001707605 RMS 0.000281422 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.42D-04 DEPred=-1.03D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.8485D+00 5.3177D-01 Trust test= 1.38D+00 RLast= 1.77D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00213 0.00627 0.00710 0.01454 0.01585 Eigenvalues --- 0.01715 0.02031 0.02110 0.02123 0.02127 Eigenvalues --- 0.02132 0.02136 0.02137 0.02144 0.02149 Eigenvalues --- 0.02149 0.02151 0.02156 0.02164 0.02182 Eigenvalues --- 0.02326 0.02461 0.03602 0.06904 0.07230 Eigenvalues --- 0.07856 0.15693 0.15987 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16019 0.16043 Eigenvalues --- 0.16057 0.16100 0.18181 0.20163 0.21948 Eigenvalues --- 0.21962 0.22016 0.22036 0.22390 0.23655 Eigenvalues --- 0.24047 0.25611 0.26885 0.29004 0.32490 Eigenvalues --- 0.33366 0.34452 0.35054 0.35172 0.35173 Eigenvalues --- 0.35184 0.35206 0.35216 0.35230 0.35292 Eigenvalues --- 0.35386 0.38507 0.40688 0.40831 0.41782 Eigenvalues --- 0.42143 0.43364 0.44723 0.45585 0.45870 Eigenvalues --- 0.46259 0.46290 0.46443 0.46873 0.47547 Eigenvalues --- 0.53023 0.54538 0.88443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.58976443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65910 -0.70020 -0.21090 0.25542 -0.00343 Iteration 1 RMS(Cart)= 0.03563400 RMS(Int)= 0.00025349 Iteration 2 RMS(Cart)= 0.00053010 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92642 0.00055 -0.00190 0.00153 -0.00037 2.92605 R2 2.88885 -0.00171 -0.00121 -0.00308 -0.00429 2.88455 R3 2.68648 0.00003 0.00174 -0.00091 0.00083 2.68731 R4 2.07820 -0.00006 0.00139 -0.00060 0.00079 2.07899 R5 2.82634 -0.00017 -0.00042 -0.00024 -0.00066 2.82568 R6 2.31364 0.00002 -0.00149 0.00073 -0.00076 2.31288 R7 2.65503 0.00029 -0.00083 0.00069 -0.00014 2.65489 R8 2.65883 -0.00032 -0.00021 -0.00062 -0.00084 2.65799 R9 2.63585 0.00002 -0.00002 -0.00005 -0.00007 2.63577 R10 2.04476 0.00012 0.00032 0.00002 0.00035 2.04510 R11 2.63759 -0.00006 -0.00015 0.00013 -0.00002 2.63757 R12 2.05332 0.00002 0.00010 -0.00004 0.00005 2.05337 R13 2.64286 0.00008 -0.00007 0.00008 0.00001 2.64287 R14 2.05409 -0.00002 -0.00006 0.00001 -0.00005 2.05403 R15 2.62698 0.00008 0.00040 -0.00005 0.00035 2.62733 R16 2.05344 0.00000 -0.00004 0.00001 -0.00003 2.05342 R17 2.05034 0.00002 0.00013 0.00003 0.00016 2.05050 R18 2.65058 -0.00042 -0.00129 0.00004 -0.00125 2.64933 R19 2.64141 -0.00002 0.00112 -0.00013 0.00099 2.64240 R20 2.63263 0.00026 0.00009 0.00046 0.00055 2.63319 R21 2.05233 0.00016 0.00028 0.00012 0.00040 2.05272 R22 2.64048 -0.00006 -0.00054 0.00005 -0.00049 2.63999 R23 2.05380 0.00001 0.00003 -0.00005 -0.00002 2.05378 R24 2.63424 0.00040 0.00002 0.00059 0.00061 2.63486 R25 2.05364 0.00001 0.00000 0.00000 0.00000 2.05364 R26 2.64100 -0.00031 -0.00006 -0.00046 -0.00052 2.64048 R27 2.05423 -0.00001 -0.00003 0.00002 -0.00001 2.05422 R28 2.04727 0.00059 -0.00095 0.00137 0.00042 2.04769 R29 1.83138 0.00021 0.00049 -0.00018 0.00031 1.83169 A1 1.92403 0.00014 0.00475 0.00097 0.00572 1.92975 A2 2.00173 -0.00021 -0.00607 0.00008 -0.00599 1.99574 A3 1.81526 -0.00001 -0.00015 0.00054 0.00036 1.81562 A4 1.90182 0.00003 0.00163 -0.00250 -0.00084 1.90098 A5 1.89027 0.00022 -0.00065 0.00199 0.00133 1.89160 A6 1.92685 -0.00016 0.00063 -0.00078 -0.00016 1.92669 A7 2.13622 -0.00072 -0.00517 -0.00112 -0.00630 2.12992 A8 2.03675 0.00088 0.00495 0.00104 0.00598 2.04273 A9 2.11015 -0.00017 0.00017 0.00012 0.00029 2.11044 A10 2.16361 -0.00036 -0.00342 -0.00049 -0.00390 2.15971 A11 2.04013 0.00025 0.00266 0.00024 0.00291 2.04304 A12 2.07905 0.00010 0.00071 0.00028 0.00099 2.08004 A13 2.09543 -0.00004 -0.00017 -0.00023 -0.00040 2.09503 A14 2.09250 0.00018 0.00019 0.00054 0.00073 2.09323 A15 2.09522 -0.00014 -0.00003 -0.00029 -0.00032 2.09490 A16 2.10041 -0.00006 -0.00009 -0.00013 -0.00022 2.10019 A17 2.08733 0.00006 0.00001 0.00018 0.00019 2.08752 A18 2.09544 0.00001 0.00009 -0.00005 0.00003 2.09547 A19 2.09370 0.00003 0.00016 0.00011 0.00028 2.09398 A20 2.09500 -0.00006 -0.00036 -0.00010 -0.00046 2.09454 A21 2.09448 0.00003 0.00020 -0.00001 0.00018 2.09466 A22 2.09257 0.00006 -0.00006 0.00004 -0.00001 2.09256 A23 2.09627 0.00001 0.00013 0.00006 0.00019 2.09646 A24 2.09434 -0.00007 -0.00007 -0.00011 -0.00018 2.09415 A25 2.10514 -0.00008 -0.00055 -0.00009 -0.00064 2.10450 A26 2.06299 0.00011 0.00091 0.00024 0.00115 2.06414 A27 2.11503 -0.00003 -0.00037 -0.00013 -0.00050 2.11453 A28 2.08201 0.00108 0.00243 0.00102 0.00346 2.08547 A29 2.11996 -0.00147 -0.00241 -0.00187 -0.00427 2.11570 A30 2.08112 0.00039 -0.00003 0.00077 0.00074 2.08186 A31 2.10130 -0.00018 0.00012 -0.00063 -0.00051 2.10079 A32 2.08395 0.00020 -0.00009 0.00110 0.00101 2.08496 A33 2.09792 -0.00002 -0.00003 -0.00046 -0.00049 2.09743 A34 2.09859 -0.00010 0.00013 -0.00010 0.00003 2.09862 A35 2.08747 0.00006 0.00002 -0.00001 0.00001 2.08748 A36 2.09713 0.00004 -0.00016 0.00011 -0.00004 2.09709 A37 2.08573 0.00011 0.00011 0.00037 0.00048 2.08621 A38 2.09839 -0.00007 -0.00038 -0.00012 -0.00049 2.09790 A39 2.09906 -0.00004 0.00026 -0.00025 0.00001 2.09907 A40 2.10218 -0.00012 -0.00021 -0.00029 -0.00050 2.10168 A41 2.09620 0.00004 0.00011 -0.00005 0.00005 2.09625 A42 2.08480 0.00008 0.00010 0.00035 0.00045 2.08526 A43 2.09746 -0.00010 -0.00013 -0.00011 -0.00025 2.09721 A44 2.08813 -0.00027 -0.00027 -0.00117 -0.00144 2.08669 A45 2.09755 0.00037 0.00038 0.00128 0.00167 2.09922 A46 1.88557 -0.00030 0.00038 -0.00241 -0.00203 1.88354 D1 -1.54092 0.00048 0.01978 0.01065 0.03045 -1.51047 D2 1.58838 0.00039 0.01398 0.01417 0.02815 1.61654 D3 0.61315 0.00048 0.02123 0.00816 0.02938 0.64254 D4 -2.54073 0.00039 0.01543 0.01168 0.02709 -2.51364 D5 2.71924 0.00017 0.01846 0.00761 0.02609 2.74533 D6 -0.43464 0.00007 0.01266 0.01114 0.02379 -0.41084 D7 -0.96838 -0.00003 0.01205 0.01103 0.02309 -0.94529 D8 2.18789 0.00002 0.01057 0.01710 0.02767 2.21557 D9 3.10366 0.00011 0.01530 0.01203 0.02732 3.13099 D10 -0.02325 0.00016 0.01382 0.01810 0.03191 0.00866 D11 1.00705 0.00015 0.01396 0.01325 0.02722 1.03427 D12 -2.11986 0.00020 0.01248 0.01932 0.03181 -2.08805 D13 1.01644 -0.00005 -0.02524 0.00006 -0.02518 0.99126 D14 -3.10083 0.00001 -0.02209 -0.00057 -0.02266 -3.12349 D15 -1.02695 0.00021 -0.02151 -0.00014 -0.02165 -1.04860 D16 0.15758 0.00000 -0.00345 0.00372 0.00028 0.15786 D17 -3.01458 0.00004 -0.00442 0.00466 0.00025 -3.01434 D18 -2.97122 0.00010 0.00260 0.00004 0.00263 -2.96859 D19 0.13980 0.00013 0.00162 0.00098 0.00259 0.14240 D20 3.10583 0.00007 0.00022 0.00024 0.00047 3.10630 D21 -0.04365 0.00018 -0.00079 0.00371 0.00292 -0.04072 D22 -0.00455 0.00003 0.00119 -0.00071 0.00047 -0.00408 D23 3.12916 0.00014 0.00018 0.00275 0.00293 3.13209 D24 -3.11861 -0.00003 0.00103 -0.00113 -0.00009 -3.11870 D25 0.01509 0.00001 0.00036 0.00111 0.00148 0.01657 D26 -0.00604 -0.00001 0.00004 -0.00025 -0.00022 -0.00626 D27 3.12766 0.00004 -0.00064 0.00199 0.00135 3.12901 D28 0.01089 -0.00002 -0.00143 0.00129 -0.00014 0.01075 D29 -3.13124 -0.00002 -0.00201 0.00170 -0.00031 -3.13155 D30 -3.12281 -0.00014 -0.00042 -0.00219 -0.00260 -3.12541 D31 0.01825 -0.00014 -0.00100 -0.00178 -0.00278 0.01547 D32 -0.00664 0.00000 0.00044 -0.00089 -0.00046 -0.00710 D33 3.13595 0.00001 0.00033 0.00022 0.00054 3.13649 D34 3.13549 0.00000 0.00102 -0.00131 -0.00028 3.13520 D35 -0.00511 0.00002 0.00091 -0.00020 0.00072 -0.00439 D36 -0.00396 0.00002 0.00079 -0.00008 0.00071 -0.00324 D37 3.14142 0.00004 -0.00048 0.00150 0.00102 -3.14074 D38 3.13664 0.00001 0.00090 -0.00119 -0.00029 3.13635 D39 -0.00117 0.00002 -0.00037 0.00039 0.00002 -0.00115 D40 0.01031 -0.00002 -0.00103 0.00065 -0.00038 0.00993 D41 -3.12316 -0.00007 -0.00034 -0.00166 -0.00200 -3.12516 D42 -3.13507 -0.00004 0.00024 -0.00093 -0.00068 -3.13575 D43 0.01465 -0.00008 0.00093 -0.00324 -0.00231 0.01234 D44 -3.12824 -0.00002 -0.00227 0.00384 0.00156 -3.12668 D45 0.01867 -0.00004 -0.00307 0.00181 -0.00127 0.01739 D46 -0.00100 -0.00009 -0.00086 -0.00212 -0.00298 -0.00398 D47 -3.13728 -0.00010 -0.00166 -0.00415 -0.00581 3.14010 D48 3.12786 0.00003 0.00152 -0.00343 -0.00191 3.12595 D49 -0.00381 0.00013 0.00373 -0.00358 0.00014 -0.00367 D50 0.00094 0.00007 0.00001 0.00264 0.00264 0.00358 D51 -3.13073 0.00018 0.00221 0.00248 0.00469 -3.12604 D52 -0.00008 0.00004 0.00071 0.00047 0.00118 0.00110 D53 3.14088 0.00002 0.00054 0.00023 0.00077 -3.14153 D54 3.13616 0.00005 0.00151 0.00253 0.00403 3.14019 D55 -0.00607 0.00004 0.00134 0.00229 0.00363 -0.00244 D56 0.00121 0.00003 0.00031 0.00066 0.00098 0.00219 D57 3.14029 -0.00001 -0.00010 0.00023 0.00013 3.14042 D58 -3.13974 0.00004 0.00048 0.00090 0.00138 -3.13836 D59 -0.00067 0.00000 0.00007 0.00047 0.00054 -0.00013 D60 -0.00127 -0.00004 -0.00118 -0.00014 -0.00131 -0.00259 D61 3.13805 -0.00006 -0.00072 -0.00112 -0.00184 3.13622 D62 -3.14035 0.00000 -0.00076 0.00030 -0.00046 -3.14081 D63 -0.00102 -0.00003 -0.00030 -0.00068 -0.00099 -0.00201 D64 0.00020 -0.00001 0.00102 -0.00153 -0.00051 -0.00031 D65 3.13181 -0.00012 -0.00120 -0.00138 -0.00259 3.12922 D66 -3.13914 0.00001 0.00056 -0.00055 0.00001 -3.13914 D67 -0.00753 -0.00009 -0.00166 -0.00041 -0.00207 -0.00960 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.155590 0.001800 NO RMS Displacement 0.035698 0.001200 NO Predicted change in Energy=-5.054685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364688 -0.009497 -0.053876 2 6 0 0.268599 0.252597 1.469151 3 6 0 1.426333 0.025095 2.387724 4 6 0 2.728891 -0.260587 1.945577 5 6 0 3.761296 -0.417765 2.870174 6 6 0 3.505916 -0.305408 4.237748 7 6 0 2.211099 -0.025496 4.686122 8 6 0 1.181250 0.144159 3.767628 9 1 0 0.172314 0.376818 4.092145 10 1 0 2.009836 0.063260 5.750246 11 1 0 4.313484 -0.433579 4.953891 12 1 0 4.767935 -0.629317 2.520010 13 1 0 2.929466 -0.363568 0.887103 14 8 0 -0.799062 0.672858 1.895146 15 6 0 0.906825 1.220880 -0.776566 16 6 0 0.277366 2.460502 -0.595953 17 6 0 0.746059 3.591988 -1.260553 18 6 0 1.847801 3.500459 -2.114639 19 6 0 2.473597 2.268262 -2.299452 20 6 0 2.007222 1.131187 -1.634652 21 1 0 2.488149 0.172480 -1.788789 22 1 0 3.328492 2.185370 -2.965748 23 1 0 2.212101 4.383124 -2.633472 24 1 0 0.248734 4.546760 -1.111417 25 1 0 -0.578580 2.533192 0.068895 26 8 0 1.156397 -1.137118 -0.405917 27 1 0 0.790130 -1.911805 0.047107 28 1 0 -0.679568 -0.162254 -0.364578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548399 0.000000 3 C 2.662649 1.495286 0.000000 4 C 3.106496 2.558003 1.404908 0.000000 5 C 4.500411 3.822457 2.425064 1.394792 0.000000 6 C 5.326623 4.296128 2.802943 2.420708 1.395744 7 C 5.086951 3.768228 2.429208 2.798922 2.419638 8 C 3.910790 2.475416 1.406548 2.424641 2.788874 9 H 4.168422 2.627698 2.145070 3.398548 3.873675 10 H 6.033212 4.625530 3.412988 3.885541 3.404968 11 H 6.391445 5.382875 3.889889 3.404529 2.155699 12 H 5.137864 4.703839 3.407647 2.150264 1.086596 13 H 2.754795 2.792607 2.159243 1.082221 2.151151 14 O 2.370360 1.223924 2.369517 3.649701 4.789259 15 C 1.526440 2.527479 3.422356 3.595099 4.912421 16 C 2.530289 3.023173 4.019161 4.457990 5.695281 17 C 3.817356 4.339445 5.147370 5.390104 6.498667 18 C 4.331992 5.087832 5.703250 5.604207 6.622862 19 C 3.831226 4.809084 5.300771 4.947779 5.966401 20 C 2.549104 3.664468 4.211933 3.908437 5.076365 21 H 2.748112 3.942967 4.311894 3.767093 4.865720 22 H 4.698997 5.724237 6.078212 5.519361 6.404813 23 H 5.418705 6.137586 6.694942 6.542080 7.465833 24 H 4.678815 5.009946 5.837480 6.213451 7.268952 25 H 2.714791 2.807051 3.960705 4.718739 5.948935 26 O 1.422064 2.497074 3.037768 2.961515 4.246851 27 H 1.951916 2.641750 3.104001 3.176398 4.362303 28 H 1.100154 2.105631 3.470602 4.118747 5.500016 6 7 8 9 10 6 C 0.000000 7 C 1.398549 0.000000 8 C 2.413958 1.390325 0.000000 9 H 3.405808 2.161321 1.085077 0.000000 10 H 2.159125 1.086621 2.150319 2.494815 0.000000 11 H 1.086948 2.158299 3.398807 4.306813 2.487534 12 H 2.155976 3.405004 3.875451 4.960206 4.303626 13 H 3.400368 3.881094 3.407561 4.292127 4.967702 14 O 4.997762 4.163930 2.776211 2.420334 4.808671 15 C 5.850486 5.752873 4.678070 4.995628 6.719821 16 C 6.437271 6.149783 5.022279 5.131378 7.001605 17 C 7.282707 7.113049 6.112243 6.270397 7.949865 18 C 7.588596 7.669074 6.805153 7.147626 8.584696 19 C 7.101017 7.357206 6.556785 7.051665 8.359112 20 C 6.228561 6.428971 5.553475 6.060707 7.461716 21 H 6.130528 6.483858 5.708113 6.323783 7.554982 22 H 7.624029 8.042861 7.356327 7.940163 9.067015 23 H 8.418429 8.544728 7.746325 8.089817 9.433391 24 H 7.922521 7.639886 6.637587 6.668682 8.383655 25 H 6.489999 5.970592 4.741846 4.626049 6.714030 26 O 5.270257 5.317609 4.365864 4.846957 6.329898 27 H 5.245710 5.205552 4.268752 4.688478 6.157464 28 H 6.222553 5.821016 4.542208 4.569319 6.683922 11 12 13 14 15 11 H 0.000000 12 H 2.483670 0.000000 13 H 4.296414 2.473252 0.000000 14 O 6.059559 5.751310 3.999031 0.000000 15 C 6.868821 5.403593 3.060939 3.216896 0.000000 16 C 7.447599 6.278648 4.148308 3.249606 1.401963 17 C 8.218943 6.948925 5.002610 4.568058 2.425333 18 C 8.456972 6.860190 5.011103 5.574907 2.805772 19 C 7.955886 6.073480 4.157941 5.554301 2.423007 20 C 7.153757 5.289813 3.073121 4.532634 1.398296 21 H 7.011625 4.940248 2.764508 4.962611 2.150424 22 H 8.399393 6.331509 4.636892 6.553830 3.404002 23 H 9.229546 7.629890 5.953162 6.583430 3.892510 24 H 8.838209 7.771886 5.940684 5.014421 3.406859 25 H 7.523111 6.677922 4.622452 2.616227 2.154853 26 O 6.260169 4.675694 2.326812 3.520614 2.399963 27 H 6.218980 4.856228 2.771171 3.552641 3.241261 28 H 7.300020 6.181770 3.825226 2.412061 2.144629 16 17 18 19 20 16 C 0.000000 17 C 1.393423 0.000000 18 C 2.419542 1.397023 0.000000 19 C 2.786090 2.411628 1.394305 0.000000 20 C 2.416273 2.790345 2.422655 1.397284 0.000000 21 H 3.397861 3.873880 3.404655 2.157149 1.083590 22 H 3.873112 3.399297 2.155526 1.087045 2.151482 23 H 3.404579 2.158722 1.086738 2.156987 3.408036 24 H 2.149185 1.086814 2.158289 3.398970 3.877138 25 H 1.086255 2.154797 3.404519 3.872343 3.399127 26 O 3.708325 4.823196 4.990480 4.113040 2.716413 27 H 4.448991 5.657177 5.923210 5.080685 3.683670 28 H 2.801447 4.114549 4.781817 4.426465 3.241129 21 22 23 24 25 21 H 0.000000 22 H 2.478536 0.000000 23 H 4.303396 2.487339 0.000000 24 H 4.960659 4.301118 2.489626 0.000000 25 H 4.292875 4.959360 4.302666 2.476296 0.000000 26 O 2.323992 4.723310 6.045625 5.798970 4.087391 27 H 3.255461 5.683962 6.988107 6.583947 4.651004 28 H 3.489248 5.323718 5.845519 4.857399 2.731945 26 27 28 26 O 0.000000 27 H 0.969290 0.000000 28 H 2.079143 2.321729 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645099 0.943166 1.205506 2 6 0 0.565895 1.314708 0.315006 3 6 0 1.667769 0.344990 0.029698 4 6 0 1.619670 -1.015318 0.377569 5 6 0 2.675043 -1.860976 0.036258 6 6 0 3.788828 -1.360640 -0.639944 7 6 0 3.846247 -0.006785 -0.985949 8 6 0 2.791163 0.837428 -0.658684 9 1 0 2.807557 1.887774 -0.930525 10 1 0 4.711886 0.385032 -1.513105 11 1 0 4.610415 -2.023409 -0.899151 12 1 0 2.626329 -2.913826 0.300506 13 1 0 0.765187 -1.405374 0.915079 14 8 0 0.579117 2.440615 -0.164731 15 6 0 -1.736432 0.273598 0.374427 16 6 0 -2.229247 0.920803 -0.767395 17 6 0 -3.237801 0.334419 -1.529367 18 6 0 -3.768109 -0.904381 -1.160828 19 6 0 -3.282884 -1.548780 -0.023553 20 6 0 -2.271300 -0.964619 0.743165 21 1 0 -1.903879 -1.462008 1.632981 22 1 0 -3.692276 -2.510633 0.274616 23 1 0 -4.555432 -1.360584 -1.754967 24 1 0 -3.610604 0.847033 -2.412208 25 1 0 -1.816796 1.883463 -1.055702 26 8 0 -0.326091 0.104722 2.308914 27 1 0 0.355160 0.550439 2.834991 28 1 0 -1.024208 1.913714 1.558569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9574477 0.3315920 0.3118669 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.2898922641 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.024545 0.001237 0.003464 Ang= 2.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148901146 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0095 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 0.000550003 0.000623983 -0.001310867 2 6 0.000173981 0.000121502 0.000413925 3 6 -0.000074511 0.000475749 0.000095071 4 6 0.000229822 -0.000243932 0.000024549 5 6 0.000070547 0.000010036 -0.000081686 6 6 0.000026055 0.000048575 0.000030763 7 6 -0.000020189 -0.000078965 -0.000024853 8 6 0.000016433 0.000008775 -0.000106363 9 1 0.000000509 -0.000042918 -0.000025043 10 1 0.000000946 0.000071830 -0.000002618 11 1 0.000000388 -0.000031515 0.000003206 12 1 -0.000009333 -0.000081311 0.000032363 13 1 0.000168346 0.000184660 0.000105429 14 8 -0.000447060 -0.000157591 0.000103048 15 6 -0.000348556 0.000029370 0.000677728 16 6 0.000091615 -0.000289732 0.000002453 17 6 -0.000019178 0.000253351 -0.000088721 18 6 -0.000126852 0.000112652 0.000068089 19 6 0.000035486 -0.000379593 0.000107031 20 6 0.000032341 0.000379590 -0.000121745 21 1 -0.000030428 -0.000399456 -0.000049310 22 1 -0.000010146 0.000032857 -0.000008877 23 1 0.000022229 0.000005235 0.000000550 24 1 0.000015060 0.000008499 0.000006820 25 1 -0.000075872 0.000067298 0.000037442 26 8 -0.000305797 -0.000378760 0.000263493 27 1 -0.000160433 -0.000171765 -0.000178199 28 1 0.000194593 -0.000178424 0.000026322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310867 RMS 0.000245859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000600305 RMS 0.000174609 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -8.72D-05 DEPred=-5.05D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.8485D+00 3.2078D-01 Trust test= 1.72D+00 RLast= 1.07D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00215 0.00445 0.00762 0.01435 0.01579 Eigenvalues --- 0.01711 0.02026 0.02090 0.02114 0.02127 Eigenvalues --- 0.02128 0.02136 0.02138 0.02144 0.02147 Eigenvalues --- 0.02149 0.02151 0.02153 0.02163 0.02174 Eigenvalues --- 0.02199 0.02461 0.03620 0.06702 0.07169 Eigenvalues --- 0.07854 0.15439 0.15990 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16016 0.16035 Eigenvalues --- 0.16056 0.16170 0.17983 0.21029 0.21958 Eigenvalues --- 0.21973 0.22016 0.22024 0.22852 0.23741 Eigenvalues --- 0.24213 0.25995 0.26818 0.28776 0.31358 Eigenvalues --- 0.33337 0.34505 0.35099 0.35171 0.35173 Eigenvalues --- 0.35184 0.35204 0.35216 0.35230 0.35277 Eigenvalues --- 0.35392 0.38711 0.40748 0.41129 0.41802 Eigenvalues --- 0.42154 0.42877 0.44705 0.45597 0.45814 Eigenvalues --- 0.46256 0.46283 0.46445 0.46876 0.47234 Eigenvalues --- 0.53195 0.61822 0.89761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.46076154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53858 -0.35894 -0.60584 0.36756 0.05864 Iteration 1 RMS(Cart)= 0.03083322 RMS(Int)= 0.00015855 Iteration 2 RMS(Cart)= 0.00036647 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92605 0.00060 0.00064 0.00056 0.00120 2.92725 R2 2.88455 -0.00060 -0.00377 0.00131 -0.00247 2.88209 R3 2.68731 0.00016 0.00101 0.00026 0.00127 2.68858 R4 2.07899 -0.00017 0.00010 -0.00025 -0.00016 2.07884 R5 2.82568 0.00030 -0.00052 0.00046 -0.00007 2.82562 R6 2.31288 0.00037 -0.00033 0.00019 -0.00015 2.31274 R7 2.65489 0.00044 -0.00016 0.00048 0.00031 2.65520 R8 2.65799 -0.00012 -0.00051 -0.00012 -0.00064 2.65735 R9 2.63577 0.00003 -0.00002 -0.00008 -0.00010 2.63567 R10 2.04510 -0.00009 0.00028 -0.00019 0.00009 2.04519 R11 2.63757 0.00000 -0.00011 0.00028 0.00017 2.63775 R12 2.05337 0.00000 0.00009 -0.00008 0.00001 2.05338 R13 2.64287 0.00000 0.00007 -0.00017 -0.00011 2.64277 R14 2.05403 0.00001 -0.00002 0.00003 0.00001 2.05404 R15 2.62733 0.00000 0.00030 -0.00008 0.00022 2.62755 R16 2.05342 0.00000 -0.00001 0.00002 0.00000 2.05342 R17 2.05050 -0.00002 0.00002 -0.00001 0.00001 2.05050 R18 2.64933 -0.00005 -0.00096 0.00048 -0.00047 2.64885 R19 2.64240 -0.00005 0.00065 0.00020 0.00084 2.64324 R20 2.63319 0.00017 0.00034 0.00032 0.00065 2.63384 R21 2.05272 0.00009 0.00058 -0.00028 0.00030 2.05303 R22 2.63999 0.00000 -0.00044 0.00005 -0.00039 2.63960 R23 2.05378 0.00000 0.00000 -0.00003 -0.00003 2.05375 R24 2.63486 0.00024 0.00064 -0.00006 0.00058 2.63543 R25 2.05364 0.00001 0.00000 0.00004 0.00004 2.05368 R26 2.64048 -0.00022 -0.00051 -0.00017 -0.00068 2.63981 R27 2.05422 -0.00001 -0.00004 0.00001 -0.00002 2.05420 R28 2.04769 0.00035 0.00022 0.00020 0.00042 2.04811 R29 1.83169 0.00011 0.00035 -0.00011 0.00024 1.83194 A1 1.92975 -0.00057 -0.00085 0.00004 -0.00081 1.92894 A2 1.99574 0.00014 -0.00129 -0.00212 -0.00341 1.99233 A3 1.81562 0.00009 -0.00128 0.00093 -0.00035 1.81527 A4 1.90098 0.00056 0.00091 0.00229 0.00318 1.90415 A5 1.89160 0.00014 0.00256 0.00032 0.00291 1.89451 A6 1.92669 -0.00040 0.00009 -0.00149 -0.00141 1.92528 A7 2.12992 0.00046 -0.00240 -0.00101 -0.00341 2.12651 A8 2.04273 -0.00032 0.00132 0.00034 0.00165 2.04438 A9 2.11044 -0.00014 0.00105 0.00070 0.00175 2.11219 A10 2.15971 0.00054 -0.00308 0.00119 -0.00188 2.15783 A11 2.04304 -0.00037 0.00236 -0.00081 0.00155 2.04459 A12 2.08004 -0.00017 0.00072 -0.00033 0.00040 2.08044 A13 2.09503 0.00004 -0.00019 0.00006 -0.00012 2.09491 A14 2.09323 0.00014 -0.00045 0.00061 0.00016 2.09340 A15 2.09490 -0.00017 0.00064 -0.00067 -0.00004 2.09487 A16 2.10019 -0.00001 -0.00018 -0.00002 -0.00020 2.09999 A17 2.08752 0.00004 0.00019 0.00010 0.00028 2.08780 A18 2.09547 -0.00003 -0.00001 -0.00007 -0.00008 2.09539 A19 2.09398 -0.00002 0.00011 0.00002 0.00014 2.09412 A20 2.09454 0.00001 -0.00035 0.00017 -0.00018 2.09436 A21 2.09466 0.00001 0.00024 -0.00019 0.00004 2.09471 A22 2.09256 0.00006 0.00017 -0.00010 0.00008 2.09264 A23 2.09646 -0.00002 0.00019 -0.00007 0.00012 2.09658 A24 2.09415 -0.00004 -0.00036 0.00017 -0.00020 2.09396 A25 2.10450 0.00011 -0.00063 0.00037 -0.00027 2.10423 A26 2.06414 -0.00008 0.00112 -0.00066 0.00046 2.06460 A27 2.11453 -0.00003 -0.00048 0.00029 -0.00019 2.11434 A28 2.08547 0.00025 0.00060 0.00083 0.00144 2.08691 A29 2.11570 -0.00038 -0.00134 -0.00032 -0.00165 2.11405 A30 2.08186 0.00013 0.00072 -0.00055 0.00018 2.08204 A31 2.10079 -0.00003 -0.00024 0.00017 -0.00007 2.10072 A32 2.08496 0.00008 0.00060 0.00012 0.00073 2.08569 A33 2.09743 -0.00005 -0.00036 -0.00029 -0.00066 2.09678 A34 2.09862 -0.00011 -0.00025 -0.00003 -0.00028 2.09834 A35 2.08748 0.00006 0.00012 0.00006 0.00017 2.08765 A36 2.09709 0.00005 0.00013 -0.00002 0.00011 2.09719 A37 2.08621 0.00005 0.00047 -0.00003 0.00044 2.08665 A38 2.09790 -0.00002 -0.00047 0.00025 -0.00022 2.09768 A39 2.09907 -0.00003 0.00001 -0.00022 -0.00022 2.09885 A40 2.10168 -0.00001 -0.00025 0.00003 -0.00023 2.10145 A41 2.09625 -0.00003 0.00003 -0.00038 -0.00034 2.09591 A42 2.08526 0.00004 0.00022 0.00035 0.00057 2.08582 A43 2.09721 -0.00002 -0.00045 0.00041 -0.00005 2.09716 A44 2.08669 -0.00015 -0.00077 -0.00069 -0.00145 2.08524 A45 2.09922 0.00017 0.00120 0.00030 0.00150 2.10072 A46 1.88354 0.00011 -0.00137 0.00159 0.00021 1.88375 D1 -1.51047 0.00008 0.02461 0.00584 0.03041 -1.48006 D2 1.61654 0.00010 0.02229 0.00775 0.03001 1.64655 D3 0.64254 0.00048 0.02411 0.00733 0.03145 0.67398 D4 -2.51364 0.00050 0.02179 0.00925 0.03104 -2.48259 D5 2.74533 0.00012 0.02262 0.00494 0.02759 2.77292 D6 -0.41084 0.00014 0.02031 0.00686 0.02718 -0.38366 D7 -0.94529 0.00016 0.01287 0.00716 0.02002 -0.92527 D8 2.21557 0.00018 0.01174 0.00964 0.02137 2.23694 D9 3.13099 -0.00002 0.01449 0.00818 0.02267 -3.12953 D10 0.00866 0.00000 0.01335 0.01066 0.02402 0.03268 D11 1.03427 0.00005 0.01232 0.00846 0.02079 1.05506 D12 -2.08805 0.00007 0.01119 0.01094 0.02214 -2.06591 D13 0.99126 0.00020 -0.00686 0.00698 0.00012 0.99138 D14 -3.12349 -0.00001 -0.00822 0.00729 -0.00094 -3.12443 D15 -1.04860 0.00027 -0.00447 0.00820 0.00373 -1.04486 D16 0.15786 0.00005 -0.01305 0.00032 -0.01273 0.14514 D17 -3.01434 0.00009 -0.01238 0.00239 -0.00999 -3.02432 D18 -2.96859 0.00003 -0.01065 -0.00166 -0.01231 -2.98090 D19 0.14240 0.00007 -0.00998 0.00041 -0.00957 0.13283 D20 3.10630 0.00006 0.00253 0.00214 0.00467 3.11097 D21 -0.04072 0.00011 0.00270 0.00284 0.00554 -0.03518 D22 -0.00408 0.00002 0.00182 0.00004 0.00186 -0.00222 D23 3.13209 0.00008 0.00199 0.00074 0.00273 3.13482 D24 -3.11870 -0.00005 -0.00066 -0.00185 -0.00252 -3.12122 D25 0.01657 -0.00003 0.00110 -0.00244 -0.00134 0.01523 D26 -0.00626 0.00000 -0.00009 0.00015 0.00005 -0.00621 D27 3.12901 0.00002 0.00167 -0.00044 0.00123 3.13025 D28 0.01075 -0.00003 -0.00189 -0.00041 -0.00229 0.00845 D29 -3.13155 -0.00003 -0.00265 0.00015 -0.00250 -3.13405 D30 -3.12541 -0.00009 -0.00205 -0.00111 -0.00317 -3.12858 D31 0.01547 -0.00009 -0.00281 -0.00056 -0.00337 0.01210 D32 -0.00710 0.00001 0.00021 0.00059 0.00080 -0.00630 D33 3.13649 0.00000 0.00101 -0.00039 0.00062 3.13711 D34 3.13520 0.00001 0.00097 0.00003 0.00101 3.13621 D35 -0.00439 0.00000 0.00178 -0.00095 0.00083 -0.00356 D36 -0.00324 0.00002 0.00152 -0.00040 0.00112 -0.00213 D37 -3.14074 0.00002 0.00171 -0.00048 0.00123 -3.13951 D38 3.13635 0.00002 0.00071 0.00058 0.00129 3.13765 D39 -0.00115 0.00003 0.00090 0.00051 0.00141 0.00026 D40 0.00993 -0.00002 -0.00157 0.00004 -0.00154 0.00839 D41 -3.12516 -0.00004 -0.00339 0.00064 -0.00276 -3.12792 D42 -3.13575 -0.00003 -0.00176 0.00011 -0.00165 -3.13740 D43 0.01234 -0.00005 -0.00358 0.00072 -0.00287 0.00947 D44 -3.12668 -0.00001 -0.00166 0.00130 -0.00038 -3.12706 D45 0.01739 0.00001 -0.00329 0.00203 -0.00128 0.01611 D46 -0.00398 -0.00003 -0.00060 -0.00112 -0.00172 -0.00570 D47 3.14010 -0.00002 -0.00223 -0.00040 -0.00263 3.13747 D48 3.12595 0.00002 0.00140 -0.00082 0.00055 3.12650 D49 -0.00367 0.00006 0.00365 -0.00270 0.00092 -0.00276 D50 0.00358 0.00004 0.00024 0.00164 0.00189 0.00547 D51 -3.12604 0.00008 0.00249 -0.00024 0.00225 -3.12379 D52 0.00110 0.00001 0.00028 0.00003 0.00030 0.00141 D53 -3.14153 0.00002 0.00009 0.00083 0.00092 -3.14060 D54 3.14019 -0.00001 0.00193 -0.00070 0.00122 3.14141 D55 -0.00244 0.00000 0.00174 0.00010 0.00184 -0.00060 D56 0.00219 0.00002 0.00040 0.00056 0.00096 0.00315 D57 3.14042 0.00001 0.00030 0.00056 0.00086 3.14128 D58 -3.13836 0.00001 0.00059 -0.00025 0.00034 -3.13802 D59 -0.00013 -0.00001 0.00049 -0.00025 0.00024 0.00011 D60 -0.00259 -0.00002 -0.00076 -0.00004 -0.00080 -0.00338 D61 3.13622 -0.00003 -0.00094 -0.00011 -0.00105 3.13517 D62 -3.14081 0.00000 -0.00066 -0.00004 -0.00070 -3.14151 D63 -0.00201 -0.00002 -0.00083 -0.00011 -0.00095 -0.00296 D64 -0.00031 -0.00001 0.00044 -0.00107 -0.00064 -0.00095 D65 3.12922 -0.00005 -0.00183 0.00082 -0.00102 3.12820 D66 -3.13914 0.00000 0.00062 -0.00100 -0.00039 -3.13952 D67 -0.00960 -0.00004 -0.00166 0.00089 -0.00077 -0.01037 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.107602 0.001800 NO RMS Displacement 0.030908 0.001200 NO Predicted change in Energy=-2.090678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355492 -0.023021 -0.061663 2 6 0 0.249787 0.229739 1.462951 3 6 0 1.414044 0.026276 2.378859 4 6 0 2.719293 -0.238822 1.931334 5 6 0 3.757598 -0.379991 2.851816 6 6 0 3.506020 -0.269241 4.220318 7 6 0 2.209073 -0.008047 4.673626 8 6 0 1.172608 0.143400 3.759228 9 1 0 0.161234 0.358904 4.087982 10 1 0 2.010991 0.080546 5.738361 11 1 0 4.318378 -0.384327 4.933267 12 1 0 4.765754 -0.577939 2.498064 13 1 0 2.917527 -0.337576 0.871968 14 8 0 -0.828112 0.621128 1.890444 15 6 0 0.907704 1.209125 -0.770828 16 6 0 0.298433 2.455112 -0.568093 17 6 0 0.778729 3.588799 -1.221282 18 6 0 1.871623 3.492188 -2.085775 19 6 0 2.476679 2.253023 -2.293905 20 6 0 1.998665 1.114301 -1.641054 21 1 0 2.461540 0.149470 -1.812816 22 1 0 3.323951 2.166892 -2.969445 23 1 0 2.245436 4.376501 -2.594990 24 1 0 0.297672 4.548952 -1.054477 25 1 0 -0.551586 2.531949 0.104114 26 8 0 1.144839 -1.154020 -0.410879 27 1 0 0.770384 -1.928695 0.035703 28 1 0 -0.686986 -0.172032 -0.379774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549034 0.000000 3 C 2.660659 1.495252 0.000000 4 C 3.099380 2.556832 1.405073 0.000000 5 C 4.493341 3.821709 2.425075 1.394738 0.000000 6 C 5.321824 4.295941 2.802618 2.420602 1.395835 7 C 5.085169 3.768790 2.428828 2.798883 2.419765 8 C 3.910828 2.476275 1.406210 2.424773 2.789177 9 H 4.171708 2.629698 2.145058 3.398834 3.874004 10 H 6.032551 4.626362 3.412557 3.885504 3.405124 11 H 6.386261 5.382713 3.889570 3.404386 2.155673 12 H 5.129380 4.702952 3.407821 2.150392 1.086601 13 H 2.744929 2.790689 2.159531 1.082269 2.151120 14 O 2.372038 1.223847 2.370582 3.650378 4.791160 15 C 1.525135 2.526226 3.402358 3.560910 4.875524 16 C 2.529994 3.013269 3.978486 4.400565 5.630223 17 C 3.816948 4.332224 5.104528 5.324984 6.419897 18 C 4.330402 5.085998 5.670527 5.547625 6.552136 19 C 3.829193 4.813179 5.284157 4.911292 5.920470 20 C 2.547155 3.670950 4.205387 3.887442 5.051004 21 H 2.744400 3.953346 4.322333 3.773045 4.870205 22 H 4.697091 5.731420 6.069130 5.492787 6.368810 23 H 5.417142 6.135562 6.659943 6.481770 7.387729 24 H 4.678885 4.999533 5.786940 6.140202 7.178070 25 H 2.716275 2.790843 3.913638 4.659887 5.882035 26 O 1.422736 2.495425 3.041086 2.966893 4.250978 27 H 1.952744 2.639488 3.118749 3.201146 4.387759 28 H 1.100072 2.105849 3.473285 4.116845 5.499159 6 7 8 9 10 6 C 0.000000 7 C 1.398493 0.000000 8 C 2.414061 1.390439 0.000000 9 H 3.405830 2.161314 1.085080 0.000000 10 H 2.159147 1.086621 2.150304 2.494561 0.000000 11 H 1.086952 2.158279 3.398932 4.306826 2.487633 12 H 2.156011 3.405064 3.875766 4.960556 4.303701 13 H 3.400359 3.881121 3.407690 4.292433 4.967737 14 O 5.000577 4.167308 2.779110 2.424199 4.812400 15 C 5.817934 5.728625 4.661260 4.988800 6.697796 16 C 6.374919 6.098632 4.983362 5.108027 6.952897 17 C 7.206497 7.052171 6.068887 6.245142 7.890686 18 C 7.522395 7.619384 6.772522 7.131492 8.536734 19 C 7.060911 7.330111 6.541523 7.048223 8.333895 20 C 6.208220 6.417096 5.548699 6.063714 7.451481 21 H 6.137179 6.493264 5.719183 6.336773 7.564920 22 H 7.593457 8.024328 7.348322 7.942221 9.050005 23 H 8.343885 8.488719 7.710135 8.071375 9.378429 24 H 7.831471 7.565107 6.583779 6.634756 8.309317 25 H 6.422925 5.912127 4.694450 4.593630 6.657395 26 O 5.273139 5.319590 4.367363 4.847284 6.331471 27 H 5.267684 5.221977 4.280187 4.693095 6.172233 28 H 6.225078 5.826740 4.548507 4.578451 6.691371 11 12 13 14 15 11 H 0.000000 12 H 2.483514 0.000000 13 H 4.296361 2.473440 0.000000 14 O 6.062678 5.753112 3.998277 0.000000 15 C 6.834360 5.363189 3.021663 3.231279 0.000000 16 C 7.381553 6.209482 4.090542 3.267569 1.401712 17 C 8.135927 6.862332 4.936858 4.590408 2.425365 18 C 8.383372 6.778901 4.950682 5.598381 2.805460 19 C 7.910719 6.018070 4.114402 5.576154 2.423050 20 C 7.130824 5.258588 3.044262 4.550315 1.398743 21 H 7.017294 4.941884 2.766442 4.975781 2.150119 22 H 8.363639 6.285423 4.603693 6.576285 3.404333 23 H 9.145339 7.539076 5.890163 6.608225 3.892218 24 H 8.738214 7.672634 5.869666 5.036640 3.406911 25 H 7.452646 6.608820 4.567113 2.630338 2.155207 26 O 6.262880 4.680261 2.335530 3.512800 2.402134 27 H 6.241752 4.883723 2.800219 3.535088 3.242724 28 H 7.302543 6.178922 3.819264 2.408922 2.145589 16 17 18 19 20 16 C 0.000000 17 C 1.393767 0.000000 18 C 2.419465 1.396818 0.000000 19 C 2.786399 2.412022 1.394611 0.000000 20 C 2.416569 2.790626 2.422450 1.396925 0.000000 21 H 3.397697 3.874371 3.405330 2.157918 1.083814 22 H 3.873412 3.399419 2.155583 1.087034 2.151500 23 H 3.404536 2.158420 1.086758 2.157147 3.407761 24 H 2.149590 1.086800 2.158159 3.399344 3.877406 25 H 1.086416 2.154842 3.404352 3.872813 3.399871 26 O 3.710384 4.825465 4.992068 4.114307 2.718019 27 H 4.450289 5.658871 5.924473 5.081858 3.685107 28 H 2.812188 4.123143 4.783663 4.421941 3.233914 21 22 23 24 25 21 H 0.000000 22 H 2.480228 0.000000 23 H 4.304217 2.487124 0.000000 24 H 4.961133 4.301125 2.489318 0.000000 25 H 4.292989 4.959820 4.302425 2.476261 0.000000 26 O 2.323406 4.724748 6.047173 5.801361 4.090164 27 H 3.255119 5.685547 6.989407 6.585731 4.652917 28 H 3.474217 5.316444 5.847686 4.869544 2.750272 26 27 28 26 O 0.000000 27 H 0.969419 0.000000 28 H 2.078665 2.320003 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647517 1.016552 1.162827 2 6 0 0.572408 1.343381 0.265902 3 6 0 1.658188 0.345954 0.016908 4 6 0 1.588291 -0.997810 0.421436 5 6 0 2.630566 -1.873360 0.117506 6 6 0 3.751424 -1.419571 -0.579708 7 6 0 3.829477 -0.082913 -0.983481 8 6 0 2.788365 0.791246 -0.691499 9 1 0 2.822171 1.829181 -1.006055 10 1 0 4.700097 0.272343 -1.528056 11 1 0 4.562534 -2.105474 -0.810151 12 1 0 2.566437 -2.912852 0.427418 13 1 0 0.726904 -1.351880 0.972754 14 8 0 0.605620 2.453405 -0.248436 15 6 0 -1.726792 0.300724 0.357351 16 6 0 -2.192277 0.870969 -0.835520 17 6 0 -3.190378 0.239657 -1.575673 18 6 0 -3.736925 -0.967288 -1.133327 19 6 0 -3.279880 -1.534546 0.055904 20 6 0 -2.279502 -0.905287 0.800669 21 1 0 -1.933544 -1.340338 1.731098 22 1 0 -3.703381 -2.470498 0.411268 23 1 0 -4.515350 -1.458864 -1.710779 24 1 0 -3.541580 0.692119 -2.499290 25 1 0 -1.768084 1.809582 -1.181012 26 8 0 -0.333126 0.240278 2.312929 27 1 0 0.341695 0.717351 2.819676 28 1 0 -1.030543 2.003618 1.461408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9451091 0.3350241 0.3149309 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.1704836625 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.025661 0.001555 0.002433 Ang= 2.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148948481 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0095 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 0.000059689 0.000021583 -0.000358169 2 6 0.000332095 -0.000103784 0.000191144 3 6 -0.000032918 0.000370345 -0.000149520 4 6 0.000193525 -0.000179246 0.000138901 5 6 0.000013409 0.000030541 -0.000097337 6 6 0.000024332 0.000016637 0.000028603 7 6 -0.000049852 -0.000014261 -0.000014801 8 6 0.000031913 -0.000050864 0.000044679 9 1 -0.000020079 -0.000004218 -0.000064376 10 1 0.000008734 0.000019210 0.000005769 11 1 -0.000007043 -0.000018372 0.000013872 12 1 -0.000009146 -0.000017164 0.000019126 13 1 0.000144647 0.000030781 0.000154804 14 8 -0.000366061 -0.000041081 0.000193731 15 6 0.000056508 -0.000149683 -0.000012956 16 6 0.000024587 -0.000085621 0.000013981 17 6 -0.000064334 0.000028765 0.000018339 18 6 0.000052389 0.000085364 -0.000047711 19 6 -0.000012898 -0.000156593 0.000022182 20 6 -0.000264526 0.000270272 0.000072842 21 1 0.000064239 -0.000169895 -0.000032893 22 1 -0.000003166 0.000006118 -0.000013226 23 1 0.000019300 -0.000011341 -0.000002486 24 1 -0.000012555 -0.000006608 0.000002885 25 1 -0.000030710 0.000081070 0.000004452 26 8 -0.000107432 0.000056208 0.000177485 27 1 -0.000196383 0.000003679 -0.000243375 28 1 0.000151739 -0.000011843 -0.000065943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370345 RMS 0.000120745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000835866 RMS 0.000154130 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -4.73D-05 DEPred=-2.09D-05 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 1.8485D+00 2.8334D-01 Trust test= 2.26D+00 RLast= 9.44D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00228 0.00300 0.00830 0.01275 0.01575 Eigenvalues --- 0.01700 0.02012 0.02085 0.02112 0.02127 Eigenvalues --- 0.02131 0.02137 0.02139 0.02142 0.02147 Eigenvalues --- 0.02150 0.02151 0.02151 0.02163 0.02169 Eigenvalues --- 0.02188 0.02455 0.03675 0.06711 0.07160 Eigenvalues --- 0.07954 0.15301 0.15985 0.15997 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16013 0.16042 Eigenvalues --- 0.16088 0.16216 0.18294 0.20746 0.21951 Eigenvalues --- 0.21972 0.22004 0.22019 0.22749 0.23747 Eigenvalues --- 0.24128 0.25194 0.26353 0.28812 0.30778 Eigenvalues --- 0.33340 0.34375 0.35132 0.35170 0.35173 Eigenvalues --- 0.35184 0.35203 0.35216 0.35225 0.35260 Eigenvalues --- 0.35390 0.37545 0.40908 0.41099 0.41830 Eigenvalues --- 0.42157 0.42443 0.44867 0.45608 0.45851 Eigenvalues --- 0.46248 0.46302 0.46454 0.46862 0.46968 Eigenvalues --- 0.53255 0.62606 0.89020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.63765569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42738 -0.28707 -0.35439 0.17432 0.03975 Iteration 1 RMS(Cart)= 0.01833404 RMS(Int)= 0.00006794 Iteration 2 RMS(Cart)= 0.00015958 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92725 0.00045 0.00150 -0.00007 0.00144 2.92869 R2 2.88209 -0.00016 -0.00181 0.00005 -0.00176 2.88033 R3 2.68858 -0.00020 0.00042 -0.00026 0.00017 2.68875 R4 2.07884 -0.00012 -0.00056 0.00000 -0.00056 2.07828 R5 2.82562 0.00026 0.00005 0.00002 0.00007 2.82569 R6 2.31274 0.00038 0.00033 0.00004 0.00037 2.31311 R7 2.65520 0.00031 0.00033 0.00007 0.00040 2.65560 R8 2.65735 0.00000 -0.00035 0.00015 -0.00020 2.65715 R9 2.63567 -0.00001 -0.00003 -0.00014 -0.00017 2.63550 R10 2.04519 -0.00013 0.00005 -0.00003 0.00002 2.04521 R11 2.63775 0.00001 0.00010 0.00009 0.00019 2.63793 R12 2.05338 -0.00001 0.00000 -0.00002 -0.00002 2.05336 R13 2.64277 -0.00003 -0.00001 -0.00010 -0.00011 2.64266 R14 2.05404 0.00001 0.00002 0.00000 0.00002 2.05406 R15 2.62755 -0.00004 0.00005 0.00000 0.00005 2.62760 R16 2.05342 0.00001 0.00001 0.00001 0.00002 2.05344 R17 2.05050 0.00000 -0.00004 0.00000 -0.00003 2.05047 R18 2.64885 0.00004 -0.00001 -0.00012 -0.00012 2.64873 R19 2.64324 -0.00019 0.00023 -0.00024 -0.00001 2.64323 R20 2.63384 0.00004 0.00039 -0.00004 0.00035 2.63418 R21 2.05303 0.00003 0.00017 0.00007 0.00025 2.05328 R22 2.63960 0.00008 -0.00014 0.00017 0.00003 2.63963 R23 2.05375 0.00000 -0.00002 0.00000 -0.00002 2.05373 R24 2.63543 0.00004 0.00046 -0.00016 0.00030 2.63574 R25 2.05368 0.00000 0.00002 -0.00002 0.00000 2.05368 R26 2.63981 -0.00008 -0.00048 -0.00004 -0.00052 2.63929 R27 2.05420 0.00001 -0.00001 0.00002 0.00001 2.05420 R28 2.04811 0.00018 0.00059 0.00001 0.00061 2.04872 R29 1.83194 -0.00004 0.00008 -0.00011 -0.00004 1.83190 A1 1.92894 0.00003 -0.00147 0.00039 -0.00108 1.92785 A2 1.99233 0.00015 -0.00029 -0.00053 -0.00082 1.99151 A3 1.81527 0.00002 -0.00052 0.00095 0.00044 1.81571 A4 1.90415 0.00002 0.00100 -0.00055 0.00044 1.90460 A5 1.89451 -0.00008 0.00213 -0.00067 0.00146 1.89597 A6 1.92528 -0.00015 -0.00079 0.00046 -0.00033 1.92494 A7 2.12651 0.00082 -0.00030 0.00012 -0.00017 2.12634 A8 2.04438 -0.00036 -0.00050 0.00012 -0.00038 2.04401 A9 2.11219 -0.00046 0.00080 -0.00025 0.00055 2.11274 A10 2.15783 0.00084 -0.00038 0.00116 0.00077 2.15860 A11 2.04459 -0.00063 0.00033 -0.00090 -0.00057 2.04402 A12 2.08044 -0.00021 0.00011 -0.00024 -0.00013 2.08031 A13 2.09491 0.00004 -0.00001 -0.00001 -0.00002 2.09489 A14 2.09340 0.00015 -0.00014 0.00050 0.00036 2.09376 A15 2.09487 -0.00019 0.00015 -0.00049 -0.00034 2.09453 A16 2.09999 0.00003 -0.00011 0.00016 0.00005 2.10004 A17 2.08780 0.00000 0.00016 -0.00007 0.00009 2.08790 A18 2.09539 -0.00003 -0.00005 -0.00009 -0.00014 2.09525 A19 2.09412 -0.00002 0.00001 -0.00004 -0.00002 2.09409 A20 2.09436 0.00003 -0.00004 0.00008 0.00004 2.09440 A21 2.09471 0.00000 0.00003 -0.00005 -0.00002 2.09469 A22 2.09264 0.00001 0.00011 -0.00015 -0.00004 2.09260 A23 2.09658 -0.00001 0.00007 0.00001 0.00008 2.09667 A24 2.09396 0.00000 -0.00019 0.00014 -0.00005 2.09391 A25 2.10423 0.00015 -0.00010 0.00027 0.00017 2.10440 A26 2.06460 -0.00015 0.00025 -0.00051 -0.00026 2.06434 A27 2.11434 -0.00001 -0.00014 0.00024 0.00009 2.11443 A28 2.08691 0.00012 0.00003 0.00084 0.00087 2.08779 A29 2.11405 -0.00012 -0.00015 -0.00070 -0.00085 2.11320 A30 2.08204 0.00000 0.00011 -0.00015 -0.00004 2.08200 A31 2.10072 -0.00002 -0.00001 -0.00013 -0.00014 2.10058 A32 2.08569 0.00009 0.00050 0.00046 0.00096 2.08664 A33 2.09678 -0.00007 -0.00049 -0.00033 -0.00082 2.09596 A34 2.09834 -0.00001 -0.00028 0.00029 0.00001 2.09835 A35 2.08765 -0.00001 0.00013 -0.00028 -0.00014 2.08751 A36 2.09719 0.00002 0.00015 -0.00002 0.00013 2.09732 A37 2.08665 -0.00005 0.00026 -0.00028 -0.00001 2.08663 A38 2.09768 0.00005 -0.00007 0.00024 0.00016 2.09784 A39 2.09885 0.00001 -0.00019 0.00004 -0.00015 2.09871 A40 2.10145 0.00000 -0.00009 -0.00008 -0.00017 2.10128 A41 2.09591 -0.00001 -0.00020 0.00003 -0.00017 2.09574 A42 2.08582 0.00001 0.00029 0.00005 0.00034 2.08616 A43 2.09716 0.00008 0.00000 0.00034 0.00034 2.09750 A44 2.08524 -0.00005 -0.00070 -0.00005 -0.00075 2.08449 A45 2.10072 -0.00003 0.00070 -0.00029 0.00041 2.10113 A46 1.88375 -0.00007 -0.00050 -0.00044 -0.00094 1.88281 D1 -1.48006 0.00002 0.01707 0.00337 0.02043 -1.45963 D2 1.64655 0.00004 0.01789 0.00232 0.02020 1.66675 D3 0.67398 0.00018 0.01700 0.00256 0.01956 0.69355 D4 -2.48259 0.00020 0.01782 0.00150 0.01933 -2.46326 D5 2.77292 0.00009 0.01554 0.00346 0.01900 2.79191 D6 -0.38366 0.00011 0.01635 0.00241 0.01876 -0.36489 D7 -0.92527 0.00009 -0.00024 0.00847 0.00823 -0.91705 D8 2.23694 0.00013 0.00025 0.00880 0.00905 2.24598 D9 -3.12953 -0.00013 0.00045 0.00926 0.00971 -3.11981 D10 0.03268 -0.00009 0.00093 0.00960 0.01053 0.04321 D11 1.05506 0.00008 -0.00045 0.00943 0.00898 1.06405 D12 -2.06591 0.00013 0.00004 0.00977 0.00980 -2.05611 D13 0.99138 0.00013 0.00538 0.01290 0.01828 1.00966 D14 -3.12443 0.00029 0.00401 0.01260 0.01661 -3.10782 D15 -1.04486 0.00012 0.00676 0.01171 0.01847 -1.02639 D16 0.14514 0.00000 -0.01577 -0.00308 -0.01885 0.12628 D17 -3.02432 0.00004 -0.01311 -0.00235 -0.01546 -3.03978 D18 -2.98090 -0.00003 -0.01662 -0.00199 -0.01860 -2.99950 D19 0.13283 0.00001 -0.01396 -0.00126 -0.01521 0.11762 D20 3.11097 0.00002 0.00345 0.00046 0.00391 3.11487 D21 -0.03518 0.00004 0.00393 0.00056 0.00449 -0.03070 D22 -0.00222 -0.00002 0.00073 -0.00028 0.00045 -0.00177 D23 3.13482 0.00000 0.00121 -0.00017 0.00103 3.13585 D24 -3.12122 -0.00004 -0.00204 -0.00032 -0.00236 -3.12358 D25 0.01523 -0.00004 -0.00088 -0.00094 -0.00183 0.01340 D26 -0.00621 0.00002 0.00048 0.00040 0.00089 -0.00532 D27 3.13025 0.00002 0.00164 -0.00022 0.00142 3.13167 D28 0.00845 0.00001 -0.00126 0.00016 -0.00111 0.00735 D29 -3.13405 0.00000 -0.00142 -0.00008 -0.00150 -3.13556 D30 -3.12858 -0.00002 -0.00174 0.00005 -0.00169 -3.13027 D31 0.01210 -0.00003 -0.00189 -0.00019 -0.00208 0.01001 D32 -0.00630 0.00000 0.00058 -0.00015 0.00042 -0.00588 D33 3.13711 -0.00001 0.00058 -0.00034 0.00025 3.13736 D34 3.13621 0.00001 0.00073 0.00009 0.00082 3.13703 D35 -0.00356 0.00000 0.00074 -0.00009 0.00064 -0.00292 D36 -0.00213 0.00000 0.00064 0.00028 0.00091 -0.00121 D37 -3.13951 0.00000 0.00104 -0.00025 0.00079 -3.13872 D38 3.13765 0.00001 0.00063 0.00046 0.00109 3.13874 D39 0.00026 0.00001 0.00104 -0.00007 0.00097 0.00123 D40 0.00839 -0.00001 -0.00117 -0.00040 -0.00157 0.00682 D41 -3.12792 -0.00001 -0.00236 0.00024 -0.00212 -3.13003 D42 -3.13740 -0.00001 -0.00157 0.00012 -0.00145 -3.13885 D43 0.00947 -0.00001 -0.00276 0.00077 -0.00199 0.00748 D44 -3.12706 0.00003 -0.00040 0.00114 0.00073 -3.12633 D45 0.01611 0.00003 -0.00102 0.00052 -0.00050 0.01561 D46 -0.00570 -0.00001 -0.00089 0.00080 -0.00009 -0.00579 D47 3.13747 -0.00002 -0.00150 0.00019 -0.00131 3.13615 D48 3.12650 -0.00003 0.00063 -0.00150 -0.00088 3.12563 D49 -0.00276 -0.00002 0.00056 -0.00171 -0.00116 -0.00391 D50 0.00547 0.00001 0.00111 -0.00118 -0.00007 0.00540 D51 -3.12379 0.00002 0.00104 -0.00139 -0.00035 -3.12414 D52 0.00141 0.00000 0.00007 -0.00020 -0.00013 0.00128 D53 -3.14060 0.00000 0.00027 -0.00056 -0.00028 -3.14089 D54 3.14141 0.00001 0.00069 0.00042 0.00111 -3.14067 D55 -0.00060 0.00001 0.00090 0.00006 0.00095 0.00035 D56 0.00315 0.00001 0.00053 -0.00003 0.00050 0.00365 D57 3.14128 0.00000 0.00047 0.00003 0.00050 -3.14140 D58 -3.13802 0.00001 0.00032 0.00033 0.00065 -3.13737 D59 0.00011 0.00000 0.00027 0.00039 0.00066 0.00076 D60 -0.00338 -0.00001 -0.00031 -0.00035 -0.00066 -0.00404 D61 3.13517 -0.00001 -0.00053 0.00011 -0.00042 3.13475 D62 -3.14151 0.00000 -0.00025 -0.00041 -0.00066 3.14102 D63 -0.00296 -0.00001 -0.00047 0.00005 -0.00043 -0.00338 D64 -0.00095 0.00000 -0.00051 0.00096 0.00044 -0.00051 D65 3.12820 -0.00001 -0.00045 0.00117 0.00072 3.12891 D66 -3.13952 0.00001 -0.00029 0.00051 0.00021 -3.13931 D67 -0.01037 -0.00001 -0.00023 0.00072 0.00049 -0.00989 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.070447 0.001800 NO RMS Displacement 0.018353 0.001200 NO Predicted change in Energy=-1.138578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350509 -0.032204 -0.068037 2 6 0 0.241449 0.212544 1.458418 3 6 0 1.409832 0.025312 2.372595 4 6 0 2.715648 -0.237203 1.924543 5 6 0 3.756107 -0.367264 2.844094 6 6 0 3.506705 -0.246656 4.212262 7 6 0 2.209614 0.012799 4.665983 8 6 0 1.170604 0.151615 3.752430 9 1 0 0.158580 0.363619 4.081402 10 1 0 2.013246 0.109794 5.730315 11 1 0 4.320858 -0.352888 4.924555 12 1 0 4.764290 -0.564637 2.490135 13 1 0 2.912929 -0.342085 0.865578 14 8 0 -0.843015 0.583849 1.887784 15 6 0 0.907923 1.202259 -0.767027 16 6 0 0.308446 2.450680 -0.550961 17 6 0 0.794346 3.586608 -1.196457 18 6 0 1.883074 3.489609 -2.066170 19 6 0 2.478057 2.247732 -2.287816 20 6 0 1.994518 1.107287 -1.642672 21 1 0 2.449606 0.140153 -1.824049 22 1 0 3.321730 2.161450 -2.967831 23 1 0 2.261617 4.375546 -2.569029 24 1 0 0.320691 4.548612 -1.019524 25 1 0 -0.539111 2.528547 0.124443 26 8 0 1.138664 -1.163176 -0.420374 27 1 0 0.750841 -1.941363 0.008293 28 1 0 -0.690988 -0.177945 -0.389828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549794 0.000000 3 C 2.661233 1.495291 0.000000 4 C 3.099401 2.557579 1.405283 0.000000 5 C 4.493425 3.822185 2.425166 1.394648 0.000000 6 C 5.322455 4.296094 2.802716 2.420644 1.395934 7 C 5.086182 3.768560 2.428875 2.798940 2.419787 8 C 3.911817 2.475789 1.406103 2.424770 2.789110 9 H 4.172692 2.628637 2.144786 3.398768 3.873929 10 H 6.033717 4.625897 3.412555 3.885572 3.405205 11 H 6.386900 5.382880 3.889680 3.404431 2.155800 12 H 5.129248 4.703673 3.407967 2.150358 1.086589 13 H 2.744751 2.792110 2.159949 1.082279 2.150839 14 O 2.372605 1.224043 2.371144 3.652336 4.792813 15 C 1.524204 2.525140 3.390332 3.547460 4.859604 16 C 2.529762 3.008546 3.955079 4.375781 5.599426 17 C 3.816559 4.328783 5.079350 5.296563 6.382098 18 C 4.329487 5.084959 5.650482 5.523414 6.518773 19 C 3.827791 4.814424 5.272541 4.896460 5.899840 20 C 2.545718 3.672953 4.199393 3.879782 5.040690 21 H 2.742169 3.956740 4.325059 3.776919 4.874009 22 H 4.695644 5.733939 6.061237 5.482354 6.353074 23 H 5.416230 6.134492 6.638503 6.455679 7.350486 24 H 4.678685 4.994794 5.757860 6.107977 7.134106 25 H 2.717704 2.784355 3.888284 4.634996 5.850736 26 O 1.422824 2.495489 3.047411 2.973709 4.259253 27 H 1.952174 2.646066 3.145156 3.230580 4.421671 28 H 1.099776 2.106641 3.476456 4.118859 5.501886 6 7 8 9 10 6 C 0.000000 7 C 1.398437 0.000000 8 C 2.414008 1.390465 0.000000 9 H 3.405805 2.161377 1.085063 0.000000 10 H 2.159158 1.086633 2.150308 2.494620 0.000000 11 H 1.086964 2.158226 3.398897 4.306838 2.487649 12 H 2.156004 3.405013 3.875691 4.960480 4.303704 13 H 3.400290 3.881195 3.407836 4.292550 4.967826 14 O 5.001300 4.166897 2.778199 2.421498 4.811237 15 C 5.800547 5.711989 4.647402 4.977158 6.680620 16 C 6.339778 6.064175 4.954613 5.083018 6.916684 17 C 7.162755 7.010229 6.035911 6.216724 7.845644 18 C 7.484288 7.583978 6.745807 7.109032 8.498545 19 C 7.037834 7.309057 6.525926 7.035396 8.311273 20 C 6.196784 6.406505 5.540692 6.057123 7.440180 21 H 6.140369 6.495716 5.721284 6.338224 7.567017 22 H 7.575417 8.008035 7.336803 7.932806 9.032119 23 H 8.300657 8.448767 7.680673 8.046524 9.334744 24 H 7.779260 7.514428 6.544271 6.599992 8.253980 25 H 6.385973 5.874527 4.662104 4.564122 6.617454 26 O 5.282893 5.329248 4.375156 4.853624 6.341635 27 H 5.304731 5.257456 4.309909 4.717408 6.208257 28 H 6.229333 5.831904 4.553289 4.583335 6.697151 11 12 13 14 15 11 H 0.000000 12 H 2.483520 0.000000 13 H 4.296240 2.473106 0.000000 14 O 6.063418 5.755320 4.001171 0.000000 15 C 6.816210 5.348139 3.011718 3.239790 0.000000 16 C 7.344435 6.180206 4.073015 3.280000 1.401646 17 C 8.088431 6.825266 4.916809 4.605438 2.425372 18 C 8.341332 6.745237 4.933318 5.613266 2.805469 19 C 7.885268 5.997091 4.103676 5.588708 2.423042 20 C 7.118458 5.248529 3.038992 4.559572 1.398736 21 H 7.020565 4.946379 2.771518 4.981558 2.149919 22 H 8.343256 6.269125 4.596720 6.588697 3.404416 23 H 9.096833 7.500928 5.871693 6.624114 3.892229 24 H 8.680906 7.629456 5.847412 5.052326 3.406857 25 H 7.413707 6.579540 4.550427 2.642646 2.155844 26 O 6.273054 4.687694 2.340060 3.508097 2.401811 27 H 6.279961 4.915555 2.822632 3.528393 3.241629 28 H 7.306975 6.180920 3.819843 2.406441 2.145637 16 17 18 19 20 16 C 0.000000 17 C 1.393950 0.000000 18 C 2.419646 1.396831 0.000000 19 C 2.786587 2.412164 1.394772 0.000000 20 C 2.416481 2.790440 2.422236 1.396651 0.000000 21 H 3.397625 3.874507 3.405648 2.158189 1.084136 22 H 3.873602 3.399487 2.155627 1.087037 2.151464 23 H 3.404788 2.158532 1.086759 2.157202 3.407491 24 H 2.149656 1.086788 2.158240 3.399536 3.877207 25 H 1.086548 2.154618 3.404321 3.873132 3.400287 26 O 3.710293 4.825071 4.991112 4.112859 2.716892 27 H 4.449554 5.657896 5.922905 5.079755 3.683298 28 H 2.816825 4.126587 4.784022 4.419175 3.230074 21 22 23 24 25 21 H 0.000000 22 H 2.480823 0.000000 23 H 4.304520 2.486987 0.000000 24 H 4.961255 4.301242 2.489601 0.000000 25 H 4.293422 4.960142 4.302356 2.475597 0.000000 26 O 2.321107 4.723183 6.046088 5.801085 4.091525 27 H 3.252075 5.683297 6.987730 6.584924 4.653769 28 H 3.467204 5.312323 5.848168 4.874459 2.759101 26 27 28 26 O 0.000000 27 H 0.969401 0.000000 28 H 2.078278 2.312362 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651509 1.059261 1.136005 2 6 0 0.575700 1.358302 0.238011 3 6 0 1.652138 0.345604 0.010810 4 6 0 1.577201 -0.984816 0.457116 5 6 0 2.613128 -1.874967 0.175111 6 6 0 3.732201 -1.449443 -0.542689 7 6 0 3.814878 -0.126615 -0.988689 8 6 0 2.780663 0.762245 -0.717178 9 1 0 2.818824 1.790143 -1.062621 10 1 0 4.683674 0.206483 -1.549948 11 1 0 4.538340 -2.146631 -0.756142 12 1 0 2.545842 -2.903670 0.518502 13 1 0 0.716748 -1.317454 1.023067 14 8 0 0.621641 2.459044 -0.295411 15 6 0 -1.721503 0.315399 0.345448 16 6 0 -2.170853 0.838904 -0.874650 17 6 0 -3.161760 0.180778 -1.601335 18 6 0 -3.716772 -1.006503 -1.118155 19 6 0 -3.275935 -1.526854 0.098515 20 6 0 -2.282991 -0.870753 0.829426 21 1 0 -1.948753 -1.269035 1.780744 22 1 0 -3.706531 -2.446859 0.485590 23 1 0 -4.489158 -1.519293 -1.685175 24 1 0 -3.500635 0.597182 -2.546258 25 1 0 -1.741278 1.762769 -1.252174 26 8 0 -0.344225 0.321435 2.313128 27 1 0 0.313913 0.824679 2.816455 28 1 0 -1.037833 2.054602 1.399738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9369092 0.3369401 0.3167757 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5628787697 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015401 0.001115 0.000962 Ang= 1.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148968709 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0095 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 0.000158159 0.000043737 0.000214127 2 6 0.000040744 -0.000384003 -0.000045136 3 6 0.000001971 0.000271335 -0.000187654 4 6 0.000017284 -0.000054065 0.000103782 5 6 0.000008902 0.000004628 -0.000019599 6 6 0.000027566 0.000011175 -0.000007239 7 6 -0.000051466 0.000011763 -0.000014065 8 6 0.000037629 -0.000065930 0.000103214 9 1 -0.000018038 0.000008373 -0.000052532 10 1 0.000010155 -0.000016321 0.000004728 11 1 -0.000003021 -0.000003254 0.000003859 12 1 -0.000001158 0.000015220 0.000003404 13 1 0.000088152 -0.000053852 0.000139063 14 8 -0.000048804 0.000030367 0.000143373 15 6 0.000142739 -0.000040804 -0.000289997 16 6 -0.000000535 0.000049320 -0.000084353 17 6 -0.000045999 -0.000076864 0.000023469 18 6 0.000031259 0.000051072 -0.000043514 19 6 0.000018161 0.000077027 0.000013202 20 6 -0.000190208 -0.000011703 0.000057429 21 1 -0.000005015 0.000070106 -0.000047202 22 1 0.000001686 -0.000009106 -0.000000177 23 1 -0.000008665 -0.000006242 -0.000004618 24 1 -0.000000180 0.000007980 0.000007253 25 1 0.000017673 0.000043715 -0.000009984 26 8 -0.000105973 0.000025440 0.000281499 27 1 -0.000129822 -0.000024972 -0.000211527 28 1 0.000006804 0.000025857 -0.000080805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384003 RMS 0.000095835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000590716 RMS 0.000113024 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.02D-05 DEPred=-1.14D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 1.8485D+00 2.1331D-01 Trust test= 1.78D+00 RLast= 7.11D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00195 0.00245 0.00734 0.01131 0.01575 Eigenvalues --- 0.01702 0.02034 0.02102 0.02116 0.02127 Eigenvalues --- 0.02131 0.02137 0.02139 0.02143 0.02149 Eigenvalues --- 0.02150 0.02152 0.02156 0.02164 0.02179 Eigenvalues --- 0.02184 0.02449 0.03601 0.06630 0.07159 Eigenvalues --- 0.07948 0.15087 0.15990 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16049 Eigenvalues --- 0.16098 0.16230 0.18067 0.21293 0.21965 Eigenvalues --- 0.21982 0.22020 0.22126 0.22919 0.23723 Eigenvalues --- 0.24305 0.26283 0.27062 0.29235 0.31555 Eigenvalues --- 0.33376 0.34492 0.35096 0.35172 0.35173 Eigenvalues --- 0.35184 0.35206 0.35216 0.35232 0.35298 Eigenvalues --- 0.35394 0.37837 0.40849 0.41272 0.41816 Eigenvalues --- 0.42199 0.42940 0.45134 0.45595 0.45978 Eigenvalues --- 0.46247 0.46298 0.46453 0.46790 0.47094 Eigenvalues --- 0.52787 0.53260 0.88069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.46708993D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82939 -0.81531 -0.15194 0.14028 -0.00243 Iteration 1 RMS(Cart)= 0.01516875 RMS(Int)= 0.00008947 Iteration 2 RMS(Cart)= 0.00013927 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92869 0.00013 0.00125 -0.00071 0.00054 2.92923 R2 2.88033 0.00029 -0.00090 0.00051 -0.00039 2.87994 R3 2.68875 -0.00015 0.00004 -0.00007 -0.00003 2.68872 R4 2.07828 0.00001 -0.00057 0.00019 -0.00038 2.07790 R5 2.82569 0.00012 0.00015 -0.00010 0.00005 2.82574 R6 2.31311 0.00010 0.00040 -0.00003 0.00038 2.31348 R7 2.65560 0.00009 0.00035 -0.00021 0.00014 2.65575 R8 2.65715 0.00006 -0.00006 0.00013 0.00007 2.65722 R9 2.63550 0.00001 -0.00013 0.00000 -0.00013 2.63537 R10 2.04521 -0.00011 -0.00003 -0.00003 -0.00006 2.04515 R11 2.63793 -0.00003 0.00016 -0.00009 0.00007 2.63801 R12 2.05336 -0.00001 -0.00003 0.00001 -0.00001 2.05334 R13 2.64266 -0.00002 -0.00009 0.00003 -0.00006 2.64260 R14 2.05406 0.00000 0.00003 0.00000 0.00002 2.05409 R15 2.62760 -0.00004 0.00000 0.00000 -0.00001 2.62759 R16 2.05344 0.00000 0.00002 0.00000 0.00002 2.05346 R17 2.05047 0.00000 -0.00005 -0.00001 -0.00005 2.05042 R18 2.64873 0.00008 0.00006 0.00005 0.00010 2.64883 R19 2.64323 -0.00009 -0.00013 0.00000 -0.00013 2.64310 R20 2.63418 -0.00005 0.00022 -0.00017 0.00005 2.63423 R21 2.05328 -0.00002 0.00016 0.00000 0.00015 2.05343 R22 2.63963 -0.00002 0.00008 -0.00021 -0.00013 2.63950 R23 2.05373 0.00001 -0.00002 0.00004 0.00002 2.05375 R24 2.63574 -0.00003 0.00018 0.00006 0.00024 2.63597 R25 2.05368 -0.00001 0.00000 -0.00003 -0.00003 2.05365 R26 2.63929 0.00009 -0.00037 0.00026 -0.00010 2.63919 R27 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R28 2.04872 -0.00006 0.00045 -0.00024 0.00021 2.04893 R29 1.83190 -0.00002 -0.00007 0.00003 -0.00004 1.83186 A1 1.92785 0.00031 -0.00168 0.00205 0.00037 1.92823 A2 1.99151 -0.00012 0.00008 -0.00131 -0.00123 1.99028 A3 1.81571 -0.00001 0.00031 -0.00038 -0.00006 1.81565 A4 1.90460 0.00007 0.00053 0.00078 0.00131 1.90591 A5 1.89597 -0.00022 0.00106 -0.00098 0.00008 1.89605 A6 1.92494 -0.00004 -0.00027 -0.00025 -0.00052 1.92442 A7 2.12634 0.00059 0.00066 -0.00021 0.00044 2.12678 A8 2.04401 -0.00016 -0.00109 0.00051 -0.00058 2.04342 A9 2.11274 -0.00043 0.00044 -0.00031 0.00013 2.11287 A10 2.15860 0.00055 0.00114 0.00013 0.00127 2.15987 A11 2.04402 -0.00040 -0.00084 -0.00001 -0.00086 2.04317 A12 2.08031 -0.00015 -0.00024 -0.00011 -0.00034 2.07996 A13 2.09489 0.00004 0.00004 0.00009 0.00013 2.09502 A14 2.09376 0.00010 0.00020 0.00030 0.00050 2.09426 A15 2.09453 -0.00015 -0.00024 -0.00039 -0.00063 2.09389 A16 2.10004 0.00003 0.00007 0.00004 0.00011 2.10015 A17 2.08790 -0.00001 0.00005 -0.00007 -0.00001 2.08788 A18 2.09525 -0.00002 -0.00012 0.00003 -0.00010 2.09515 A19 2.09409 -0.00002 -0.00005 -0.00006 -0.00012 2.09398 A20 2.09440 0.00002 0.00010 -0.00003 0.00007 2.09447 A21 2.09469 0.00001 -0.00004 0.00009 0.00005 2.09474 A22 2.09260 0.00000 -0.00003 -0.00001 -0.00004 2.09256 A23 2.09667 -0.00001 0.00005 -0.00003 0.00002 2.09669 A24 2.09391 0.00002 -0.00002 0.00003 0.00002 2.09393 A25 2.10440 0.00010 0.00023 0.00004 0.00027 2.10467 A26 2.06434 -0.00011 -0.00037 -0.00010 -0.00047 2.06388 A27 2.11443 0.00001 0.00014 0.00006 0.00020 2.11463 A28 2.08779 -0.00008 0.00028 -0.00040 -0.00012 2.08767 A29 2.11320 0.00020 -0.00015 0.00073 0.00058 2.11378 A30 2.08200 -0.00012 -0.00013 -0.00037 -0.00050 2.08151 A31 2.10058 0.00008 -0.00004 0.00037 0.00032 2.10090 A32 2.08664 0.00001 0.00066 0.00017 0.00083 2.08747 A33 2.09596 -0.00009 -0.00062 -0.00053 -0.00115 2.09481 A34 2.09835 0.00002 0.00001 0.00005 0.00005 2.09841 A35 2.08751 -0.00001 -0.00012 -0.00002 -0.00014 2.08737 A36 2.09732 -0.00001 0.00011 -0.00003 0.00008 2.09741 A37 2.08663 -0.00007 -0.00007 -0.00023 -0.00030 2.08634 A38 2.09784 0.00003 0.00020 0.00000 0.00020 2.09804 A39 2.09871 0.00003 -0.00013 0.00023 0.00010 2.09881 A40 2.10128 0.00003 -0.00007 0.00017 0.00010 2.10138 A41 2.09574 -0.00001 -0.00015 0.00006 -0.00009 2.09565 A42 2.08616 -0.00003 0.00023 -0.00023 -0.00001 2.08616 A43 2.09750 0.00005 0.00031 0.00000 0.00032 2.09781 A44 2.08449 0.00003 -0.00044 0.00024 -0.00020 2.08429 A45 2.10113 -0.00008 0.00014 -0.00024 -0.00011 2.10103 A46 1.88281 0.00001 -0.00050 -0.00017 -0.00067 1.88214 D1 -1.45963 -0.00008 0.01318 0.00398 0.01716 -1.44247 D2 1.66675 -0.00011 0.01329 0.00285 0.01613 1.68288 D3 0.69355 0.00017 0.01263 0.00564 0.01827 0.71182 D4 -2.46326 0.00013 0.01273 0.00451 0.01724 -2.44602 D5 2.79191 0.00004 0.01255 0.00437 0.01692 2.80883 D6 -0.36489 0.00001 0.01266 0.00324 0.01589 -0.34900 D7 -0.91705 0.00002 0.00405 0.00093 0.00499 -0.91206 D8 2.24598 0.00007 0.00413 0.00272 0.00684 2.25283 D9 -3.11981 -0.00009 0.00475 0.00061 0.00536 -3.11446 D10 0.04321 -0.00004 0.00482 0.00239 0.00721 0.05043 D11 1.06405 0.00005 0.00413 0.00103 0.00516 1.06920 D12 -2.05611 0.00010 0.00420 0.00281 0.00701 -2.04909 D13 1.00966 -0.00002 0.01855 0.00913 0.02768 1.03734 D14 -3.10782 0.00035 0.01681 0.01149 0.02830 -3.07952 D15 -1.02639 0.00010 0.01828 0.01062 0.02890 -0.99749 D16 0.12628 -0.00005 -0.01575 -0.00331 -0.01906 0.10722 D17 -3.03978 -0.00001 -0.01291 -0.00275 -0.01566 -3.05544 D18 -2.99950 -0.00001 -0.01585 -0.00214 -0.01798 -3.01749 D19 0.11762 0.00002 -0.01301 -0.00158 -0.01459 0.10303 D20 3.11487 0.00000 0.00323 -0.00042 0.00282 3.11769 D21 -0.03070 0.00000 0.00338 -0.00034 0.00305 -0.02765 D22 -0.00177 -0.00004 0.00034 -0.00098 -0.00065 -0.00241 D23 3.13585 -0.00004 0.00050 -0.00091 -0.00041 3.13544 D24 -3.12358 -0.00002 -0.00197 0.00019 -0.00177 -3.12536 D25 0.01340 -0.00002 -0.00173 0.00024 -0.00149 0.01192 D26 -0.00532 0.00003 0.00076 0.00073 0.00149 -0.00383 D27 3.13167 0.00002 0.00100 0.00078 0.00177 3.13344 D28 0.00735 0.00002 -0.00093 0.00057 -0.00036 0.00699 D29 -3.13556 0.00002 -0.00124 0.00069 -0.00055 -3.13610 D30 -3.13027 0.00002 -0.00109 0.00049 -0.00060 -3.13087 D31 0.01001 0.00002 -0.00139 0.00061 -0.00078 0.00923 D32 -0.00588 0.00001 0.00042 0.00012 0.00055 -0.00533 D33 3.13736 -0.00001 0.00014 0.00012 0.00025 3.13761 D34 3.13703 0.00001 0.00073 0.00000 0.00073 3.13777 D35 -0.00292 0.00000 0.00045 0.00000 0.00044 -0.00248 D36 -0.00121 -0.00001 0.00068 -0.00039 0.00029 -0.00092 D37 -3.13872 -0.00002 0.00053 -0.00048 0.00005 -3.13867 D38 3.13874 0.00000 0.00096 -0.00038 0.00058 3.13932 D39 0.00123 0.00000 0.00082 -0.00047 0.00035 0.00158 D40 0.00682 0.00000 -0.00127 -0.00004 -0.00131 0.00551 D41 -3.13003 0.00000 -0.00151 -0.00009 -0.00161 -3.13164 D42 -3.13885 0.00000 -0.00112 0.00005 -0.00108 -3.13993 D43 0.00748 0.00001 -0.00137 0.00000 -0.00137 0.00611 D44 -3.12633 0.00003 0.00039 0.00102 0.00140 -3.12493 D45 0.01561 0.00003 -0.00026 0.00096 0.00070 0.01631 D46 -0.00579 -0.00001 0.00031 -0.00072 -0.00041 -0.00620 D47 3.13615 -0.00001 -0.00033 -0.00078 -0.00111 3.13504 D48 3.12563 -0.00002 -0.00046 -0.00051 -0.00097 3.12466 D49 -0.00391 -0.00002 -0.00096 -0.00065 -0.00162 -0.00553 D50 0.00540 0.00002 -0.00040 0.00127 0.00088 0.00627 D51 -3.12414 0.00003 -0.00090 0.00112 0.00023 -3.12391 D52 0.00128 0.00000 -0.00026 0.00014 -0.00012 0.00116 D53 -3.14089 0.00000 -0.00033 0.00035 0.00002 -3.14086 D54 -3.14067 0.00000 0.00038 0.00020 0.00058 -3.14009 D55 0.00035 0.00000 0.00032 0.00041 0.00072 0.00108 D56 0.00365 0.00000 0.00029 -0.00010 0.00019 0.00384 D57 -3.14140 0.00000 0.00041 -0.00019 0.00021 -3.14119 D58 -3.13737 0.00000 0.00036 -0.00031 0.00005 -3.13732 D59 0.00076 -0.00001 0.00047 -0.00040 0.00007 0.00083 D60 -0.00404 0.00001 -0.00038 0.00066 0.00028 -0.00376 D61 3.13475 -0.00001 -0.00011 -0.00026 -0.00038 3.13437 D62 3.14102 0.00001 -0.00050 0.00075 0.00025 3.14127 D63 -0.00338 0.00000 -0.00023 -0.00017 -0.00040 -0.00378 D64 -0.00051 -0.00002 0.00043 -0.00125 -0.00082 -0.00132 D65 3.12891 -0.00003 0.00093 -0.00110 -0.00016 3.12875 D66 -3.13931 0.00000 0.00017 -0.00034 -0.00017 -3.13947 D67 -0.00989 -0.00001 0.00067 -0.00019 0.00049 -0.00940 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.061490 0.001800 NO RMS Displacement 0.015185 0.001200 NO Predicted change in Energy=-8.896488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347989 -0.039303 -0.072584 2 6 0 0.236638 0.197454 1.455257 3 6 0 1.407986 0.023391 2.368282 4 6 0 2.713996 -0.240316 1.921255 5 6 0 3.755586 -0.360597 2.840748 6 6 0 3.507545 -0.228591 4.208151 7 6 0 2.210389 0.031885 4.661001 8 6 0 1.170051 0.159982 3.747398 9 1 0 0.157577 0.371089 4.075467 10 1 0 2.014939 0.137814 5.724659 11 1 0 4.322706 -0.327010 4.920432 12 1 0 4.763699 -0.559456 2.487444 13 1 0 2.911106 -0.353585 0.863155 14 8 0 -0.852866 0.552388 1.886271 15 6 0 0.909680 1.197115 -0.764205 16 6 0 0.316590 2.446853 -0.538008 17 6 0 0.805016 3.584973 -1.177765 18 6 0 1.890222 3.489211 -2.051899 19 6 0 2.478877 2.246045 -2.283764 20 6 0 1.992322 1.103489 -1.644771 21 1 0 2.442505 0.135508 -1.834334 22 1 0 3.319575 2.160484 -2.967542 23 1 0 2.270958 4.376775 -2.550181 24 1 0 0.336023 4.547736 -0.992661 25 1 0 -0.528726 2.524980 0.140300 26 8 0 1.133093 -1.171459 -0.427856 27 1 0 0.726363 -1.953357 -0.024246 28 1 0 -0.693070 -0.180903 -0.396951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550080 0.000000 3 C 2.661832 1.495316 0.000000 4 C 3.100611 2.558535 1.405360 0.000000 5 C 4.494713 3.822826 2.425262 1.394577 0.000000 6 C 5.323844 4.296368 2.802991 2.420692 1.395974 7 C 5.087280 3.768275 2.429090 2.798914 2.419710 8 C 3.912513 2.475192 1.406140 2.424624 2.788908 9 H 4.172650 2.627147 2.144504 3.398488 3.873702 10 H 6.034742 4.625333 3.412733 3.885556 3.405174 11 H 6.388376 5.383163 3.889966 3.404485 2.155884 12 H 5.130574 4.704530 3.408037 2.150280 1.086582 13 H 2.746625 2.794102 2.160298 1.082247 2.150365 14 O 2.372607 1.224243 2.371419 3.654054 4.793996 15 C 1.523997 2.525533 3.382072 3.540263 4.849880 16 C 2.529541 3.006542 3.938380 4.360781 5.578930 17 C 3.816500 4.327949 5.061905 5.280243 6.357816 18 C 4.329732 5.086270 5.637593 5.511255 6.499123 19 C 3.827900 4.817119 5.265788 4.890753 5.889414 20 C 2.545894 3.676071 4.196743 3.878552 5.037115 21 H 2.742502 3.961199 4.329525 3.784099 4.881260 22 H 4.695761 5.737520 6.057421 5.480046 6.346825 23 H 5.416461 6.135855 6.624798 6.442636 7.328638 24 H 4.678420 4.992708 5.737137 6.088605 7.104940 25 H 2.718363 2.780697 3.869458 4.618865 5.828748 26 O 1.422809 2.494728 3.053134 2.980706 4.268342 27 H 1.951693 2.656077 3.177473 3.266522 4.463324 28 H 1.099577 2.106700 3.478892 4.121372 5.505045 6 7 8 9 10 6 C 0.000000 7 C 1.398404 0.000000 8 C 2.413951 1.390460 0.000000 9 H 3.405805 2.161468 1.085035 0.000000 10 H 2.159148 1.086642 2.150322 2.494803 0.000000 11 H 1.086976 2.158239 3.398882 4.306925 2.487696 12 H 2.155975 3.404912 3.875485 4.960251 4.303653 13 H 3.400053 3.881137 3.407915 4.292555 4.967777 14 O 5.001424 4.165763 2.776684 2.417943 4.809304 15 C 5.788425 5.699339 4.636594 4.966931 6.667014 16 C 6.313970 6.037237 4.931823 5.061446 6.887456 17 C 7.131271 6.977871 6.010079 6.192308 7.809627 18 C 7.458285 7.557687 6.725642 7.090088 8.468900 19 C 7.023314 7.294131 6.514568 7.024508 8.294258 20 C 6.190883 6.399894 5.535505 6.051762 7.432465 21 H 6.146423 6.500307 5.724987 6.340517 7.571076 22 H 7.565288 7.997242 7.328907 7.924906 9.019292 23 H 8.271251 8.419197 7.658515 8.025654 9.300931 24 H 7.740821 7.474627 6.512769 6.569791 8.209054 25 H 6.357755 5.844229 4.635755 4.538260 6.584365 26 O 5.293354 5.339014 4.382562 4.859116 6.351795 27 H 5.350045 5.300477 4.346074 4.747022 6.251666 28 H 6.233331 5.835943 4.556649 4.585937 6.701418 11 12 13 14 15 11 H 0.000000 12 H 2.483533 0.000000 13 H 4.295907 2.472407 0.000000 14 O 6.063499 5.757032 4.004378 0.000000 15 C 6.803440 5.339684 3.009763 3.247655 0.000000 16 C 7.316956 6.161820 4.066599 3.291466 1.401702 17 C 8.053927 6.803030 4.910520 4.618815 2.425666 18 C 8.312275 6.727125 4.930195 5.626600 2.805944 19 C 7.868974 5.987961 4.104631 5.599837 2.423157 20 C 7.111884 5.246057 3.042519 4.568048 1.398669 21 H 7.026802 4.954663 2.781231 4.987601 2.149822 22 H 8.331508 6.264218 4.600177 6.599601 3.404463 23 H 9.063405 7.480495 5.868301 6.638246 3.892689 24 H 8.638371 7.602556 5.839354 5.066015 3.407042 25 H 7.383759 6.559923 4.543248 2.654166 2.156471 26 O 6.284179 4.696256 2.344560 3.502980 2.402746 27 H 6.326810 4.954959 2.849535 3.524599 3.241391 28 H 7.311218 6.183799 3.822012 2.403404 2.145371 16 17 18 19 20 16 C 0.000000 17 C 1.393975 0.000000 18 C 2.419647 1.396764 0.000000 19 C 2.786301 2.412005 1.394897 0.000000 20 C 2.416119 2.790260 2.422364 1.396597 0.000000 21 H 3.397395 3.874437 3.405830 2.158166 1.084245 22 H 3.873314 3.399335 2.155683 1.087036 2.151410 23 H 3.404849 2.158579 1.086746 2.157364 3.407611 24 H 2.149603 1.086798 2.158238 3.399492 3.877036 25 H 1.086630 2.154007 3.403936 3.872927 3.400411 26 O 3.710929 4.826349 4.993256 4.115200 2.719291 27 H 4.449012 5.657728 5.923469 5.080522 3.684163 28 H 2.818584 4.127439 4.783512 4.417170 3.227700 21 22 23 24 25 21 H 0.000000 22 H 2.480714 0.000000 23 H 4.304674 2.487114 0.000000 24 H 4.961193 4.301245 2.489793 0.000000 25 H 4.293829 4.959935 4.301867 2.474455 0.000000 26 O 2.323984 4.725733 6.048298 5.802027 4.092445 27 H 3.253447 5.684314 6.988325 6.584405 4.653797 28 H 3.463816 5.309553 5.847589 4.875851 2.763594 26 27 28 26 O 0.000000 27 H 0.969378 0.000000 28 H 2.077746 2.301150 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654700 1.093041 1.111739 2 6 0 0.578870 1.369064 0.214595 3 6 0 1.648176 0.344799 0.006187 4 6 0 1.572232 -0.972691 0.489394 5 6 0 2.603439 -1.873621 0.225233 6 6 0 3.718924 -1.471941 -0.511714 7 6 0 3.802829 -0.162130 -0.994301 8 6 0 2.773636 0.737495 -0.739710 9 1 0 2.813222 1.755879 -1.112035 10 1 0 4.668720 0.152464 -1.570543 11 1 0 4.521332 -2.177493 -0.711350 12 1 0 2.535466 -2.892106 0.597696 13 1 0 0.714725 -1.287477 1.069781 14 8 0 0.634948 2.461523 -0.335094 15 6 0 -1.717812 0.325483 0.335069 16 6 0 -2.154866 0.810586 -0.905264 17 6 0 -3.140724 0.131895 -1.619846 18 6 0 -3.703103 -1.038187 -1.104494 19 6 0 -3.274632 -1.520295 0.132325 20 6 0 -2.287224 -0.843091 0.851285 21 1 0 -1.962882 -1.211543 1.818049 22 1 0 -3.711192 -2.426401 0.544678 23 1 0 -4.471391 -1.567225 -1.662051 24 1 0 -3.469707 0.518892 -2.580645 25 1 0 -1.720643 1.721330 -1.308698 26 8 0 -0.353053 0.390276 2.311537 27 1 0 0.281217 0.922308 2.815856 28 1 0 -1.044291 2.094540 1.344736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9304324 0.3381527 0.3180084 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6874677193 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012835 0.000878 0.000654 Ang= 1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148979650 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0095 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 0.000171157 0.000130275 0.000385025 2 6 -0.000173282 -0.000410568 -0.000156409 3 6 -0.000021563 0.000114085 -0.000064039 4 6 -0.000099282 0.000062570 0.000008342 5 6 0.000027985 -0.000009029 0.000039298 6 6 0.000018956 0.000006495 -0.000033844 7 6 -0.000046179 0.000023889 -0.000009438 8 6 0.000043486 -0.000058828 0.000070257 9 1 -0.000014471 0.000019754 -0.000017726 10 1 0.000006620 -0.000031733 0.000004139 11 1 -0.000003766 0.000006375 -0.000002646 12 1 0.000001731 0.000021947 -0.000006771 13 1 0.000018609 -0.000093351 0.000078150 14 8 0.000183057 0.000068633 0.000115716 15 6 0.000083641 -0.000017696 -0.000371260 16 6 -0.000040615 0.000099391 -0.000042340 17 6 -0.000043341 -0.000075659 0.000040570 18 6 0.000054888 -0.000060488 -0.000030826 19 6 -0.000007722 0.000184408 -0.000038539 20 6 -0.000068035 -0.000170422 0.000096224 21 1 -0.000043016 0.000113939 -0.000045750 22 1 0.000010535 -0.000012956 0.000011857 23 1 -0.000008794 -0.000003831 -0.000007233 24 1 0.000002752 0.000003983 -0.000001557 25 1 0.000034288 -0.000023007 -0.000004380 26 8 0.000038085 0.000047976 0.000199438 27 1 -0.000046076 0.000000546 -0.000124015 28 1 -0.000079647 0.000063302 -0.000092242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410568 RMS 0.000102836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000443636 RMS 0.000074013 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.09D-05 DEPred=-8.90D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.8485D+00 2.2372D-01 Trust test= 1.23D+00 RLast= 7.46D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00186 0.00220 0.00601 0.01099 0.01573 Eigenvalues --- 0.01712 0.02035 0.02098 0.02116 0.02128 Eigenvalues --- 0.02132 0.02136 0.02138 0.02143 0.02149 Eigenvalues --- 0.02150 0.02153 0.02154 0.02165 0.02175 Eigenvalues --- 0.02183 0.02468 0.03635 0.06655 0.07092 Eigenvalues --- 0.07935 0.15098 0.15984 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16046 Eigenvalues --- 0.16055 0.16249 0.18278 0.21509 0.21973 Eigenvalues --- 0.21993 0.22020 0.22142 0.23073 0.23840 Eigenvalues --- 0.24317 0.26120 0.27544 0.28831 0.31314 Eigenvalues --- 0.33352 0.34503 0.35058 0.35172 0.35173 Eigenvalues --- 0.35184 0.35205 0.35216 0.35232 0.35291 Eigenvalues --- 0.35392 0.39484 0.40190 0.41264 0.41767 Eigenvalues --- 0.42201 0.43784 0.44219 0.45599 0.45767 Eigenvalues --- 0.46277 0.46310 0.46449 0.46833 0.47357 Eigenvalues --- 0.49959 0.53281 0.88968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.57417693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82613 -1.14329 0.11189 0.32949 -0.12423 Iteration 1 RMS(Cart)= 0.00809134 RMS(Int)= 0.00003791 Iteration 2 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92923 -0.00002 -0.00030 -0.00007 -0.00037 2.92886 R2 2.87994 0.00020 0.00021 0.00011 0.00032 2.88025 R3 2.68872 -0.00006 -0.00023 0.00011 -0.00013 2.68859 R4 2.07790 0.00009 0.00000 0.00019 0.00019 2.07809 R5 2.82574 -0.00002 -0.00005 -0.00001 -0.00007 2.82567 R6 2.31348 -0.00010 0.00013 0.00000 0.00013 2.31361 R7 2.65575 -0.00006 -0.00009 -0.00007 -0.00016 2.65558 R8 2.65722 0.00004 0.00015 0.00003 0.00018 2.65740 R9 2.63537 0.00002 -0.00005 0.00009 0.00004 2.63541 R10 2.04515 -0.00006 -0.00003 -0.00009 -0.00012 2.04503 R11 2.63801 -0.00004 -0.00004 -0.00003 -0.00006 2.63795 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.64260 0.00000 0.00001 0.00004 0.00005 2.64265 R14 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R15 2.62759 -0.00003 -0.00002 -0.00006 -0.00008 2.62750 R16 2.05346 0.00000 0.00000 0.00000 0.00001 2.05346 R17 2.05042 0.00001 -0.00002 0.00002 0.00000 2.05042 R18 2.64883 0.00003 0.00007 0.00010 0.00017 2.64900 R19 2.64310 -0.00005 -0.00015 -0.00010 -0.00025 2.64285 R20 2.63423 -0.00007 -0.00014 -0.00005 -0.00018 2.63405 R21 2.05343 -0.00003 0.00004 -0.00008 -0.00004 2.05339 R22 2.63950 0.00001 -0.00009 0.00016 0.00007 2.63957 R23 2.05375 0.00000 0.00003 -0.00001 0.00001 2.05377 R24 2.63597 -0.00009 0.00006 -0.00014 -0.00009 2.63589 R25 2.05365 0.00000 -0.00003 0.00001 -0.00002 2.05364 R26 2.63919 0.00011 0.00015 0.00009 0.00025 2.63943 R27 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R28 2.04893 -0.00011 -0.00006 -0.00003 -0.00008 2.04884 R29 1.83186 -0.00003 -0.00004 -0.00008 -0.00011 1.83175 A1 1.92823 0.00044 0.00153 0.00080 0.00233 1.93056 A2 1.99028 -0.00019 -0.00080 -0.00031 -0.00111 1.98917 A3 1.81565 -0.00004 -0.00007 0.00028 0.00020 1.81586 A4 1.90591 -0.00009 0.00019 -0.00035 -0.00016 1.90574 A5 1.89605 -0.00022 -0.00083 -0.00054 -0.00136 1.89469 A6 1.92442 0.00009 -0.00005 0.00012 0.00007 1.92450 A7 2.12678 0.00020 0.00034 0.00000 0.00034 2.12711 A8 2.04342 0.00011 0.00004 0.00018 0.00022 2.04364 A9 2.11287 -0.00031 -0.00039 -0.00018 -0.00057 2.11230 A10 2.15987 0.00013 0.00070 -0.00028 0.00043 2.16030 A11 2.04317 -0.00009 -0.00049 0.00026 -0.00022 2.04294 A12 2.07996 -0.00004 -0.00020 -0.00001 -0.00021 2.07976 A13 2.09502 0.00003 0.00009 0.00005 0.00014 2.09516 A14 2.09426 0.00004 0.00036 -0.00003 0.00033 2.09459 A15 2.09389 -0.00006 -0.00045 -0.00002 -0.00047 2.09342 A16 2.10015 0.00000 0.00009 -0.00007 0.00001 2.10016 A17 2.08788 -0.00001 -0.00008 0.00001 -0.00006 2.08782 A18 2.09515 0.00000 -0.00001 0.00006 0.00005 2.09520 A19 2.09398 -0.00001 -0.00008 0.00003 -0.00005 2.09392 A20 2.09447 0.00000 0.00002 0.00001 0.00003 2.09450 A21 2.09474 0.00000 0.00006 -0.00004 0.00002 2.09476 A22 2.09256 -0.00001 -0.00004 0.00001 -0.00003 2.09253 A23 2.09669 -0.00001 -0.00001 -0.00004 -0.00005 2.09664 A24 2.09393 0.00002 0.00005 0.00003 0.00008 2.09401 A25 2.10467 0.00003 0.00014 -0.00001 0.00014 2.10481 A26 2.06388 -0.00004 -0.00025 0.00003 -0.00022 2.06366 A27 2.11463 0.00001 0.00011 -0.00003 0.00008 2.11472 A28 2.08767 -0.00010 -0.00024 -0.00017 -0.00041 2.08725 A29 2.11378 0.00013 0.00056 -0.00021 0.00035 2.11413 A30 2.08151 -0.00003 -0.00034 0.00038 0.00004 2.08154 A31 2.10090 0.00003 0.00026 -0.00020 0.00006 2.10097 A32 2.08747 -0.00004 0.00036 -0.00024 0.00012 2.08760 A33 2.09481 0.00001 -0.00062 0.00043 -0.00018 2.09462 A34 2.09841 0.00001 0.00010 -0.00012 -0.00002 2.09839 A35 2.08737 0.00000 -0.00010 0.00009 -0.00001 2.08736 A36 2.09741 -0.00001 0.00000 0.00003 0.00003 2.09744 A37 2.08634 -0.00001 -0.00027 0.00021 -0.00006 2.08628 A38 2.09804 0.00001 0.00009 -0.00006 0.00004 2.09808 A39 2.09881 0.00001 0.00018 -0.00016 0.00002 2.09882 A40 2.10138 0.00001 0.00012 -0.00001 0.00011 2.10148 A41 2.09565 0.00001 0.00006 0.00006 0.00012 2.09577 A42 2.08616 -0.00002 -0.00017 -0.00005 -0.00023 2.08593 A43 2.09781 -0.00001 0.00013 -0.00026 -0.00013 2.09769 A44 2.08429 0.00005 0.00019 0.00004 0.00022 2.08451 A45 2.10103 -0.00005 -0.00032 0.00022 -0.00010 2.10092 A46 1.88214 0.00003 -0.00055 0.00054 -0.00002 1.88212 D1 -1.44247 -0.00005 0.00524 -0.00154 0.00369 -1.43878 D2 1.68288 -0.00011 0.00426 -0.00151 0.00275 1.68563 D3 0.71182 0.00004 0.00609 -0.00161 0.00447 0.71629 D4 -2.44602 -0.00002 0.00511 -0.00158 0.00353 -2.44249 D5 2.80883 0.00002 0.00553 -0.00145 0.00409 2.81292 D6 -0.34900 -0.00004 0.00455 -0.00141 0.00315 -0.34586 D7 -0.91206 -0.00002 0.00027 0.00776 0.00803 -0.90403 D8 2.25283 0.00001 0.00184 0.00779 0.00963 2.26245 D9 -3.11446 -0.00002 0.00009 0.00785 0.00793 -3.10653 D10 0.05043 0.00000 0.00165 0.00787 0.00952 0.05995 D11 1.06920 0.00005 0.00053 0.00823 0.00875 1.07796 D12 -2.04909 0.00007 0.00209 0.00825 0.01035 -2.03875 D13 1.03734 -0.00009 0.01392 0.00554 0.01946 1.05680 D14 -3.07952 0.00029 0.01549 0.00610 0.02159 -3.05793 D15 -0.99749 0.00002 0.01456 0.00530 0.01986 -0.97763 D16 0.10722 -0.00006 -0.00712 0.00499 -0.00212 0.10510 D17 -3.05544 -0.00004 -0.00595 0.00402 -0.00193 -3.05738 D18 -3.01749 0.00000 -0.00610 0.00495 -0.00115 -3.01864 D19 0.10303 0.00002 -0.00494 0.00398 -0.00096 0.10207 D20 3.11769 -0.00001 0.00019 -0.00082 -0.00064 3.11705 D21 -0.02765 -0.00004 0.00032 -0.00187 -0.00154 -0.02919 D22 -0.00241 -0.00003 -0.00100 0.00017 -0.00083 -0.00324 D23 3.13544 -0.00005 -0.00086 -0.00087 -0.00173 3.13370 D24 -3.12536 0.00000 -0.00021 0.00060 0.00039 -3.12497 D25 0.01192 -0.00001 -0.00019 0.00030 0.00011 0.01203 D26 -0.00383 0.00002 0.00091 -0.00033 0.00058 -0.00325 D27 3.13344 0.00001 0.00093 -0.00063 0.00030 3.13374 D28 0.00699 0.00002 0.00051 -0.00010 0.00040 0.00739 D29 -3.13610 0.00001 0.00050 -0.00022 0.00028 -3.13582 D30 -3.13087 0.00004 0.00037 0.00094 0.00130 -3.12956 D31 0.00923 0.00004 0.00036 0.00082 0.00118 0.01041 D32 -0.00533 0.00001 0.00010 0.00019 0.00029 -0.00504 D33 3.13761 -0.00001 0.00007 -0.00014 -0.00007 3.13755 D34 3.13777 0.00001 0.00010 0.00031 0.00041 3.13818 D35 -0.00248 0.00000 0.00008 -0.00003 0.00005 -0.00242 D36 -0.00092 -0.00002 -0.00019 -0.00035 -0.00054 -0.00146 D37 -3.13867 -0.00002 -0.00033 -0.00038 -0.00071 -3.13938 D38 3.13932 0.00000 -0.00017 -0.00002 -0.00018 3.13914 D39 0.00158 -0.00001 -0.00031 -0.00004 -0.00035 0.00122 D40 0.00551 0.00000 -0.00032 0.00042 0.00010 0.00561 D41 -3.13164 0.00001 -0.00034 0.00073 0.00040 -3.13124 D42 -3.13993 0.00001 -0.00018 0.00045 0.00027 -3.13966 D43 0.00611 0.00002 -0.00020 0.00076 0.00057 0.00667 D44 -3.12493 0.00001 0.00120 0.00038 0.00158 -3.12336 D45 0.01631 0.00002 0.00084 0.00065 0.00149 0.01781 D46 -0.00620 -0.00001 -0.00033 0.00034 0.00002 -0.00618 D47 3.13504 0.00000 -0.00068 0.00062 -0.00007 3.13498 D48 3.12466 -0.00001 -0.00087 -0.00037 -0.00125 3.12341 D49 -0.00553 0.00000 -0.00114 0.00018 -0.00096 -0.00650 D50 0.00627 0.00001 0.00069 -0.00034 0.00035 0.00662 D51 -3.12391 0.00003 0.00042 0.00021 0.00063 -3.12328 D52 0.00116 0.00000 0.00002 -0.00025 -0.00023 0.00093 D53 -3.14086 0.00000 0.00001 0.00004 0.00005 -3.14081 D54 -3.14009 0.00000 0.00038 -0.00053 -0.00015 -3.14023 D55 0.00108 0.00000 0.00037 -0.00024 0.00013 0.00121 D56 0.00384 0.00000 -0.00008 0.00015 0.00008 0.00392 D57 -3.14119 0.00000 -0.00014 0.00020 0.00005 -3.14114 D58 -3.13732 0.00000 -0.00007 -0.00014 -0.00021 -3.13753 D59 0.00083 -0.00001 -0.00013 -0.00010 -0.00023 0.00060 D60 -0.00376 0.00000 0.00044 -0.00015 0.00029 -0.00347 D61 3.13437 0.00000 -0.00019 0.00035 0.00016 3.13453 D62 3.14127 0.00001 0.00050 -0.00019 0.00031 3.14158 D63 -0.00378 0.00000 -0.00012 0.00031 0.00018 -0.00360 D64 -0.00132 -0.00001 -0.00075 0.00024 -0.00050 -0.00183 D65 3.12875 -0.00003 -0.00047 -0.00031 -0.00079 3.12796 D66 -3.13947 0.00000 -0.00013 -0.00025 -0.00038 -3.13985 D67 -0.00940 -0.00002 0.00015 -0.00081 -0.00066 -0.01006 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.031350 0.001800 NO RMS Displacement 0.008095 0.001200 NO Predicted change in Energy=-2.725160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350304 -0.040267 -0.072815 2 6 0 0.236760 0.193239 1.455165 3 6 0 1.407700 0.022232 2.369232 4 6 0 2.714933 -0.237954 1.923985 5 6 0 3.755879 -0.354715 2.844693 6 6 0 3.505914 -0.223126 4.211753 7 6 0 2.207334 0.033055 4.663053 8 6 0 1.167774 0.157916 3.748187 9 1 0 0.154242 0.366032 4.074900 10 1 0 2.010253 0.137998 5.726511 11 1 0 4.320554 -0.318851 4.924995 12 1 0 4.764965 -0.550615 2.492516 13 1 0 2.913853 -0.352163 0.866391 14 8 0 -0.854184 0.544127 1.886044 15 6 0 0.912469 1.196230 -0.764278 16 6 0 0.324889 2.447294 -0.530592 17 6 0 0.811980 3.585470 -1.171053 18 6 0 1.890586 3.488657 -2.053260 19 6 0 2.473755 2.244335 -2.292388 20 6 0 1.988183 1.101443 -1.652962 21 1 0 2.433698 0.132605 -1.848817 22 1 0 3.309341 2.157811 -2.982284 23 1 0 2.270386 4.376291 -2.552114 24 1 0 0.347316 4.549181 -0.980014 25 1 0 -0.515175 2.526438 0.154056 26 8 0 1.135619 -1.172290 -0.427773 27 1 0 0.717766 -1.956674 -0.040836 28 1 0 -0.690321 -0.181103 -0.399242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549884 0.000000 3 C 2.661876 1.495280 0.000000 4 C 3.101251 2.558722 1.405275 0.000000 5 C 4.495405 3.822988 2.425303 1.394599 0.000000 6 C 5.324362 4.296453 2.803138 2.420693 1.395941 7 C 5.087473 3.768205 2.429227 2.798856 2.419667 8 C 3.912491 2.475073 1.406234 2.424485 2.788795 9 H 4.172176 2.626723 2.144448 3.398289 3.873587 10 H 6.034848 4.625227 3.412886 3.885501 3.405121 11 H 6.388943 5.383245 3.890113 3.404500 2.155875 12 H 5.131336 4.704684 3.408017 2.150260 1.086582 13 H 2.747939 2.794807 2.160370 1.082183 2.150045 14 O 2.372643 1.224311 2.371069 3.653996 4.793705 15 C 1.524164 2.527548 3.382663 3.540130 4.849235 16 C 2.529460 3.005289 3.932224 4.352908 5.569156 17 C 3.816444 4.328410 5.058178 5.274378 6.349631 18 C 4.329889 5.089594 5.639833 5.512318 6.499290 19 C 3.828179 4.822374 5.273036 4.898747 5.898178 20 C 2.546177 3.681409 4.204724 3.888020 5.047183 21 H 2.743101 3.968188 4.342441 3.801374 4.900478 22 H 4.696005 5.743802 6.067591 5.492221 6.361278 23 H 5.416607 6.139369 6.627345 6.443938 7.329027 24 H 4.678253 4.991648 5.730194 6.079102 7.091888 25 H 2.718179 2.775267 3.856877 4.605226 5.812269 26 O 1.422741 2.493607 3.053547 2.982949 4.271209 27 H 1.951580 2.662989 3.193823 3.286821 4.485831 28 H 1.099677 2.106760 3.479582 4.122665 5.506537 6 7 8 9 10 6 C 0.000000 7 C 1.398431 0.000000 8 C 2.413915 1.390416 0.000000 9 H 3.405810 2.161478 1.085035 0.000000 10 H 2.159144 1.086645 2.150333 2.494914 0.000000 11 H 1.086975 2.158274 3.398853 4.306958 2.487695 12 H 2.155977 3.404905 3.875372 4.960136 4.303643 13 H 3.399800 3.881006 3.407891 4.292527 4.967647 14 O 5.000805 4.164837 2.775797 2.416553 4.808235 15 C 5.788041 5.699612 4.637415 4.968076 6.667483 16 C 6.303959 6.028772 4.925410 5.056810 6.879290 17 C 7.123011 6.971618 6.006134 6.190107 7.803673 18 C 7.459022 7.559786 6.728528 7.093660 8.471485 19 C 7.032607 7.303348 6.522827 7.032106 8.303868 20 C 6.201039 6.409487 5.543982 6.059090 7.442133 21 H 6.164958 6.516564 5.738438 6.351444 7.587156 22 H 7.580348 8.011254 7.340650 7.935299 9.033847 23 H 8.272307 8.421776 7.661869 8.029792 9.304108 24 H 7.726972 7.463194 6.504786 6.564157 8.197644 25 H 6.339886 5.827527 4.621687 4.526421 6.567700 26 O 5.295698 5.340219 4.382822 4.858353 6.352720 27 H 5.372473 5.320188 4.362418 4.759391 6.270603 28 H 6.234696 5.836874 4.557260 4.585912 6.702222 11 12 13 14 15 11 H 0.000000 12 H 2.483580 0.000000 13 H 4.295601 2.471899 0.000000 14 O 6.062827 5.756831 4.005138 0.000000 15 C 6.802819 5.338530 3.010339 3.251232 0.000000 16 C 7.306184 6.151497 4.060942 3.294297 1.401791 17 C 8.044602 6.793749 4.906526 4.622955 2.425702 18 C 8.312515 6.726206 4.931869 5.632241 2.805959 19 C 7.878528 5.996390 4.112586 5.605817 2.423068 20 C 7.122269 5.255930 3.052372 4.573207 1.398537 21 H 7.046174 4.974814 2.799626 4.992866 2.149806 22 H 8.347543 6.279160 4.611798 6.606023 3.404290 23 H 9.063923 7.479680 5.870136 6.644221 3.892696 24 H 8.622847 7.588281 5.832623 5.069354 3.407083 25 H 7.364903 6.543433 4.533430 2.654104 2.156607 26 O 6.286835 4.699651 2.347251 3.501307 2.402690 27 H 6.349962 4.977418 2.867109 3.526740 3.240692 28 H 7.312684 6.185382 3.823762 2.403194 2.144582 16 17 18 19 20 16 C 0.000000 17 C 1.393877 0.000000 18 C 2.419578 1.396800 0.000000 19 C 2.786170 2.411956 1.394850 0.000000 20 C 2.416107 2.790354 2.422510 1.396727 0.000000 21 H 3.397437 3.874482 3.405856 2.158185 1.084201 22 H 3.873183 3.399350 2.155715 1.087036 2.151388 23 H 3.404782 2.158628 1.086737 2.157326 3.407747 24 H 2.149514 1.086806 2.158297 3.399468 3.877138 25 H 1.086607 2.153788 3.403791 3.872773 3.400400 26 O 3.710693 4.826333 4.993657 4.115911 2.719893 27 H 4.448499 5.656998 5.922583 5.079513 3.683068 28 H 2.820705 4.127914 4.781631 4.413403 3.223526 21 22 23 24 25 21 H 0.000000 22 H 2.480516 0.000000 23 H 4.304668 2.487192 0.000000 24 H 4.961245 4.301317 2.489898 0.000000 25 H 4.293925 4.959782 4.301705 2.474165 0.000000 26 O 2.325323 4.726539 6.048742 5.801863 4.091972 27 H 3.252431 5.683077 6.987388 6.583725 4.653645 28 H 3.458204 5.304708 5.845553 4.877455 2.769042 26 27 28 26 O 0.000000 27 H 0.969319 0.000000 28 H 2.077816 2.294301 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654832 1.099650 1.103993 2 6 0 0.581381 1.370400 0.209225 3 6 0 1.649253 0.343615 0.006182 4 6 0 1.571367 -0.971714 0.494690 5 6 0 2.601272 -1.875311 0.234475 6 6 0 3.717733 -1.478267 -0.503442 7 6 0 3.804080 -0.170313 -0.990687 8 6 0 2.776054 0.731742 -0.740256 9 1 0 2.817256 1.748631 -1.116475 10 1 0 4.671062 0.140869 -1.567144 11 1 0 4.519146 -2.185827 -0.699944 12 1 0 2.531479 -2.892206 0.610925 13 1 0 0.713898 -1.282998 1.076900 14 8 0 0.640869 2.460729 -0.344475 15 6 0 -1.717711 0.327436 0.331301 16 6 0 -2.145706 0.799611 -0.917254 17 6 0 -3.132340 0.118292 -1.628064 18 6 0 -3.704497 -1.041800 -1.100928 19 6 0 -3.284947 -1.511010 0.143832 20 6 0 -2.296946 -0.830803 0.859386 21 1 0 -1.980190 -1.188867 1.832499 22 1 0 -3.728914 -2.409251 0.565382 23 1 0 -4.473404 -1.572999 -1.655552 24 1 0 -3.454128 0.495228 -2.595287 25 1 0 -1.703887 1.702439 -1.330063 26 8 0 -0.355274 0.404828 2.308849 27 1 0 0.263557 0.948889 2.819364 28 1 0 -1.045606 2.102471 1.329680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9302118 0.3379060 0.3179453 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5669174559 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003187 0.000511 0.000567 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.148984294 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0095 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 0.000118154 0.000120140 0.000145631 2 6 -0.000177854 -0.000196430 -0.000072229 3 6 -0.000009460 0.000042253 0.000021124 4 6 -0.000072082 0.000013755 -0.000013230 5 6 0.000018505 -0.000002391 0.000029204 6 6 0.000000623 -0.000004538 -0.000021333 7 6 -0.000009829 0.000013829 -0.000005342 8 6 0.000015035 -0.000017180 -0.000001343 9 1 -0.000006651 0.000008840 0.000000008 10 1 0.000002071 -0.000014718 0.000001098 11 1 -0.000002674 0.000006880 -0.000000745 12 1 0.000000219 0.000014020 -0.000004041 13 1 -0.000011108 -0.000045096 -0.000012902 14 8 0.000155166 0.000023920 0.000036278 15 6 -0.000045556 0.000047677 -0.000114564 16 6 0.000004916 0.000054869 -0.000021464 17 6 -0.000003573 -0.000018068 0.000014745 18 6 0.000036823 -0.000064278 -0.000011279 19 6 -0.000018343 0.000099314 -0.000027307 20 6 -0.000013785 -0.000112687 0.000031041 21 1 -0.000023273 0.000079326 0.000001118 22 1 0.000004341 0.000002130 0.000002416 23 1 -0.000003140 0.000002829 -0.000003865 24 1 0.000005066 0.000002734 -0.000012709 25 1 0.000011299 -0.000030019 -0.000009061 26 8 0.000077452 -0.000037507 0.000099278 27 1 -0.000012749 -0.000004968 -0.000030930 28 1 -0.000039591 0.000015363 -0.000019596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196430 RMS 0.000054014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000219010 RMS 0.000041008 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -4.64D-06 DEPred=-2.73D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.8485D+00 1.2928D-01 Trust test= 1.70D+00 RLast= 4.31D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 0 Eigenvalues --- 0.00179 0.00226 0.00489 0.01138 0.01570 Eigenvalues --- 0.01707 0.02002 0.02075 0.02113 0.02128 Eigenvalues --- 0.02129 0.02136 0.02138 0.02143 0.02149 Eigenvalues --- 0.02150 0.02153 0.02154 0.02168 0.02170 Eigenvalues --- 0.02188 0.02457 0.03638 0.06534 0.06927 Eigenvalues --- 0.07937 0.14844 0.15901 0.15995 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16037 Eigenvalues --- 0.16058 0.16242 0.17666 0.20115 0.21948 Eigenvalues --- 0.21979 0.22013 0.22029 0.22849 0.23805 Eigenvalues --- 0.24173 0.26134 0.26439 0.28941 0.31255 Eigenvalues --- 0.33338 0.34187 0.35096 0.35171 0.35173 Eigenvalues --- 0.35185 0.35204 0.35216 0.35226 0.35259 Eigenvalues --- 0.35394 0.37243 0.40603 0.41310 0.41826 Eigenvalues --- 0.42256 0.42652 0.44624 0.45611 0.45692 Eigenvalues --- 0.46243 0.46293 0.46467 0.46810 0.46875 Eigenvalues --- 0.53251 0.54751 0.88958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.73424053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32310 -0.24433 -0.24568 0.15576 0.01115 Iteration 1 RMS(Cart)= 0.00234553 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92886 -0.00006 -0.00033 -0.00005 -0.00038 2.92848 R2 2.88025 0.00011 0.00039 -0.00013 0.00026 2.88051 R3 2.68859 0.00005 -0.00009 0.00027 0.00018 2.68877 R4 2.07809 0.00004 0.00013 0.00002 0.00015 2.07824 R5 2.82567 -0.00007 -0.00003 0.00007 0.00004 2.82571 R6 2.31361 -0.00012 0.00001 -0.00011 -0.00010 2.31351 R7 2.65558 -0.00006 -0.00011 0.00005 -0.00006 2.65553 R8 2.65740 -0.00001 0.00010 -0.00009 0.00001 2.65741 R9 2.63541 0.00001 0.00003 0.00004 0.00008 2.63549 R10 2.04503 0.00002 -0.00005 0.00005 0.00001 2.04503 R11 2.63795 -0.00002 -0.00005 -0.00001 -0.00006 2.63788 R12 2.05334 0.00000 0.00000 -0.00001 0.00000 2.05334 R13 2.64265 0.00001 0.00003 0.00000 0.00003 2.64268 R14 2.05409 0.00000 0.00000 0.00000 0.00000 2.05408 R15 2.62750 -0.00001 -0.00004 -0.00001 -0.00005 2.62746 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05042 0.00001 0.00000 0.00002 0.00002 2.05044 R18 2.64900 0.00000 0.00009 -0.00004 0.00005 2.64905 R19 2.64285 -0.00001 -0.00010 -0.00001 -0.00010 2.64275 R20 2.63405 0.00000 -0.00012 0.00008 -0.00004 2.63401 R21 2.05339 -0.00002 -0.00005 0.00000 -0.00005 2.05334 R22 2.63957 0.00000 0.00001 0.00003 0.00004 2.63961 R23 2.05377 0.00000 0.00001 -0.00001 0.00000 2.05376 R24 2.63589 -0.00008 -0.00007 -0.00010 -0.00017 2.63572 R25 2.05364 0.00000 -0.00001 0.00002 0.00001 2.05365 R26 2.63943 0.00005 0.00016 -0.00001 0.00015 2.63958 R27 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R28 2.04884 -0.00008 -0.00012 -0.00004 -0.00016 2.04868 R29 1.83175 0.00000 -0.00004 0.00000 -0.00004 1.83171 A1 1.93056 0.00022 0.00097 0.00021 0.00119 1.93174 A2 1.98917 -0.00016 -0.00028 -0.00024 -0.00052 1.98865 A3 1.81586 -0.00001 -0.00001 0.00011 0.00010 1.81595 A4 1.90574 -0.00001 -0.00006 0.00021 0.00015 1.90590 A5 1.89469 -0.00010 -0.00071 0.00000 -0.00071 1.89398 A6 1.92450 0.00006 0.00005 -0.00030 -0.00025 1.92425 A7 2.12711 -0.00011 0.00021 -0.00046 -0.00025 2.12687 A8 2.04364 0.00016 0.00007 0.00047 0.00054 2.04418 A9 2.11230 -0.00005 -0.00028 -0.00002 -0.00030 2.11200 A10 2.16030 -0.00009 0.00013 -0.00007 0.00007 2.16036 A11 2.04294 0.00006 -0.00006 0.00002 -0.00004 2.04291 A12 2.07976 0.00003 -0.00008 0.00005 -0.00003 2.07973 A13 2.09516 0.00000 0.00006 -0.00004 0.00002 2.09518 A14 2.09459 -0.00001 0.00008 -0.00002 0.00006 2.09466 A15 2.09342 0.00001 -0.00014 0.00006 -0.00008 2.09334 A16 2.10016 -0.00001 0.00001 -0.00002 -0.00001 2.10015 A17 2.08782 0.00000 -0.00004 0.00000 -0.00004 2.08778 A18 2.09520 0.00001 0.00003 0.00002 0.00005 2.09525 A19 2.09392 0.00001 -0.00002 0.00002 -0.00001 2.09391 A20 2.09450 0.00000 0.00001 0.00002 0.00003 2.09453 A21 2.09476 0.00000 0.00001 -0.00004 -0.00002 2.09474 A22 2.09253 0.00000 -0.00001 0.00001 0.00000 2.09254 A23 2.09664 0.00000 -0.00003 -0.00001 -0.00004 2.09659 A24 2.09401 0.00001 0.00004 0.00000 0.00004 2.09405 A25 2.10481 -0.00002 0.00004 -0.00002 0.00002 2.10483 A26 2.06366 0.00001 -0.00007 0.00004 -0.00003 2.06362 A27 2.11472 0.00001 0.00003 -0.00002 0.00001 2.11472 A28 2.08725 0.00004 -0.00031 0.00049 0.00018 2.08744 A29 2.11413 -0.00001 0.00032 -0.00057 -0.00025 2.11388 A30 2.08154 -0.00003 -0.00002 0.00008 0.00005 2.08160 A31 2.10097 0.00001 0.00007 -0.00010 -0.00003 2.10094 A32 2.08760 -0.00003 -0.00006 -0.00009 -0.00015 2.08744 A33 2.09462 0.00002 -0.00001 0.00019 0.00018 2.09481 A34 2.09839 0.00001 0.00000 -0.00001 -0.00002 2.09837 A35 2.08736 0.00001 0.00001 0.00009 0.00010 2.08745 A36 2.09744 -0.00002 -0.00001 -0.00007 -0.00008 2.09736 A37 2.08628 0.00000 -0.00004 0.00008 0.00003 2.08631 A38 2.09808 0.00000 0.00000 -0.00003 -0.00003 2.09805 A39 2.09882 0.00000 0.00004 -0.00005 0.00000 2.09882 A40 2.10148 0.00000 0.00007 -0.00006 0.00001 2.10150 A41 2.09577 0.00000 0.00006 -0.00004 0.00002 2.09579 A42 2.08593 0.00000 -0.00014 0.00010 -0.00003 2.08590 A43 2.09769 0.00001 -0.00007 0.00001 -0.00006 2.09763 A44 2.08451 0.00001 0.00020 -0.00010 0.00010 2.08461 A45 2.10092 -0.00002 -0.00013 0.00009 -0.00004 2.10089 A46 1.88212 0.00001 0.00010 -0.00007 0.00003 1.88215 D1 -1.43878 -0.00004 -0.00120 0.00036 -0.00084 -1.43962 D2 1.68563 -0.00007 -0.00155 -0.00036 -0.00191 1.68372 D3 0.71629 0.00000 -0.00073 0.00063 -0.00010 0.71618 D4 -2.44249 -0.00003 -0.00107 -0.00010 -0.00117 -2.44366 D5 2.81292 -0.00002 -0.00083 0.00020 -0.00063 2.81229 D6 -0.34586 -0.00005 -0.00117 -0.00053 -0.00169 -0.34755 D7 -0.90403 -0.00004 0.00139 0.00034 0.00173 -0.90229 D8 2.26245 -0.00003 0.00190 0.00045 0.00235 2.26480 D9 -3.10653 0.00002 0.00111 0.00034 0.00145 -3.10508 D10 0.05995 0.00003 0.00162 0.00045 0.00207 0.06202 D11 1.07796 0.00001 0.00150 0.00058 0.00209 1.08004 D12 -2.03875 0.00002 0.00201 0.00069 0.00270 -2.03605 D13 1.05680 -0.00006 0.00542 0.00195 0.00737 1.06417 D14 -3.05793 0.00010 0.00644 0.00223 0.00867 -3.04926 D15 -0.97763 0.00002 0.00557 0.00218 0.00775 -0.96989 D16 0.10510 -0.00005 0.00110 -0.00310 -0.00200 0.10310 D17 -3.05738 -0.00003 0.00083 -0.00277 -0.00194 -3.05932 D18 -3.01864 -0.00002 0.00145 -0.00235 -0.00090 -3.01954 D19 0.10207 0.00000 0.00119 -0.00203 -0.00084 0.10123 D20 3.11705 0.00000 -0.00069 0.00008 -0.00061 3.11644 D21 -0.02919 -0.00001 -0.00107 0.00023 -0.00084 -0.03003 D22 -0.00324 -0.00002 -0.00042 -0.00025 -0.00067 -0.00391 D23 3.13370 -0.00003 -0.00080 -0.00010 -0.00090 3.13281 D24 -3.12497 0.00000 0.00041 -0.00015 0.00026 -3.12470 D25 0.01203 0.00000 0.00024 -0.00011 0.00012 0.01215 D26 -0.00325 0.00001 0.00016 0.00016 0.00032 -0.00293 D27 3.13374 0.00001 -0.00002 0.00020 0.00018 3.13392 D28 0.00739 0.00001 0.00031 0.00021 0.00052 0.00791 D29 -3.13582 0.00001 0.00033 0.00018 0.00051 -3.13531 D30 -3.12956 0.00002 0.00069 0.00006 0.00075 -3.12881 D31 0.01041 0.00002 0.00071 0.00003 0.00074 0.01115 D32 -0.00504 0.00000 0.00006 -0.00007 -0.00001 -0.00505 D33 3.13755 0.00000 -0.00005 0.00001 -0.00004 3.13750 D34 3.13818 0.00000 0.00004 -0.00004 0.00000 3.13818 D35 -0.00242 0.00000 -0.00006 0.00003 -0.00003 -0.00245 D36 -0.00146 -0.00001 -0.00032 -0.00002 -0.00034 -0.00180 D37 -3.13938 -0.00001 -0.00037 -0.00006 -0.00043 -3.13980 D38 3.13914 0.00000 -0.00021 -0.00010 -0.00031 3.13883 D39 0.00122 -0.00001 -0.00026 -0.00013 -0.00040 0.00083 D40 0.00561 0.00000 0.00021 -0.00003 0.00018 0.00579 D41 -3.13124 0.00001 0.00039 -0.00006 0.00032 -3.13092 D42 -3.13966 0.00000 0.00026 0.00001 0.00027 -3.13938 D43 0.00667 0.00001 0.00044 -0.00002 0.00041 0.00709 D44 -3.12336 0.00001 0.00050 0.00026 0.00077 -3.12259 D45 0.01781 0.00000 0.00064 -0.00014 0.00050 0.01831 D46 -0.00618 0.00000 0.00001 0.00015 0.00016 -0.00602 D47 3.13498 0.00000 0.00014 -0.00025 -0.00011 3.13487 D48 3.12341 -0.00001 -0.00034 -0.00044 -0.00078 3.12263 D49 -0.00650 0.00000 -0.00026 -0.00055 -0.00080 -0.00730 D50 0.00662 0.00000 0.00017 -0.00034 -0.00017 0.00646 D51 -3.12328 0.00000 0.00025 -0.00045 -0.00019 -3.12347 D52 0.00093 0.00000 -0.00007 -0.00001 -0.00008 0.00085 D53 -3.14081 0.00000 0.00006 -0.00026 -0.00021 -3.14102 D54 -3.14023 0.00000 -0.00020 0.00039 0.00019 -3.14004 D55 0.00121 0.00000 -0.00008 0.00014 0.00006 0.00127 D56 0.00392 0.00000 -0.00005 0.00005 0.00000 0.00391 D57 -3.14114 0.00000 -0.00006 0.00000 -0.00006 -3.14119 D58 -3.13753 0.00000 -0.00018 0.00031 0.00013 -3.13740 D59 0.00060 0.00000 -0.00018 0.00026 0.00008 0.00068 D60 -0.00347 0.00000 0.00023 -0.00024 0.00000 -0.00347 D61 3.13453 0.00000 0.00010 0.00012 0.00023 3.13476 D62 3.14158 0.00000 0.00024 -0.00019 0.00005 -3.14155 D63 -0.00360 0.00000 0.00011 0.00017 0.00028 -0.00332 D64 -0.00183 0.00000 -0.00029 0.00038 0.00009 -0.00174 D65 3.12796 0.00000 -0.00038 0.00049 0.00012 3.12808 D66 -3.13985 0.00000 -0.00017 0.00003 -0.00014 -3.13999 D67 -0.01006 0.00000 -0.00025 0.00014 -0.00011 -0.01017 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010025 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-8.241932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352364 -0.039704 -0.072290 2 6 0 0.237515 0.192648 1.455566 3 6 0 1.408001 0.021296 2.370186 4 6 0 2.715149 -0.240431 1.925694 5 6 0 3.755787 -0.356682 2.846876 6 6 0 3.505421 -0.223660 4.213691 7 6 0 2.206774 0.033468 4.664299 8 6 0 1.167659 0.158230 3.748951 9 1 0 0.154141 0.367364 4.075092 10 1 0 2.009348 0.139128 5.727621 11 1 0 4.319757 -0.319024 4.927325 12 1 0 4.764896 -0.553315 2.495180 13 1 0 2.914332 -0.356454 0.868342 14 8 0 -0.853306 0.543968 1.886251 15 6 0 0.913493 1.197171 -0.764224 16 6 0 0.326039 2.448181 -0.529789 17 6 0 0.811740 3.586272 -1.171413 18 6 0 1.888859 3.489439 -2.055468 19 6 0 2.471898 2.245278 -2.295241 20 6 0 1.987717 1.102367 -1.654622 21 1 0 2.433214 0.133704 -1.850913 22 1 0 3.306447 2.158786 -2.986398 23 1 0 2.267539 4.377024 -2.555273 24 1 0 0.347162 4.549950 -0.980011 25 1 0 -0.512945 2.527097 0.156170 26 8 0 1.138640 -1.171345 -0.426727 27 1 0 0.717061 -1.956818 -0.046140 28 1 0 -0.687931 -0.181344 -0.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549685 0.000000 3 C 2.661537 1.495302 0.000000 4 C 3.100804 2.558759 1.405244 0.000000 5 C 4.495030 3.823054 2.425325 1.394639 0.000000 6 C 5.324025 4.296484 2.803157 2.420691 1.395908 7 C 5.087187 3.768194 2.429227 2.798826 2.419645 8 C 3.912259 2.475070 1.406240 2.424443 2.788777 9 H 4.172023 2.626670 2.144443 3.398248 3.873578 10 H 6.034613 4.625226 3.412899 3.885470 3.405080 11 H 6.388614 5.383272 3.890129 3.404517 2.155864 12 H 5.130901 4.704725 3.408012 2.150273 1.086580 13 H 2.747508 2.794941 2.160384 1.082186 2.150033 14 O 2.372804 1.224258 2.370841 3.653863 4.793507 15 C 1.524302 2.528533 3.384042 3.542361 4.851097 16 C 2.529736 3.006144 3.933225 4.354982 5.570663 17 C 3.816647 4.329832 5.060386 5.278134 6.353027 18 C 4.329972 5.091476 5.643195 5.517638 6.504694 19 C 3.828194 4.824345 5.276758 4.904509 5.904230 20 C 2.546071 3.682942 4.207595 3.892419 5.051572 21 H 2.742901 3.969556 4.345270 3.805551 4.904987 22 H 4.695955 5.745876 6.071734 5.498592 6.368404 23 H 5.416694 6.141403 6.631087 6.449830 7.335262 24 H 4.678558 4.993009 5.732182 6.082617 7.094986 25 H 2.718348 2.775117 3.856285 4.605542 5.811897 26 O 1.422838 2.493096 3.052485 2.980916 4.269615 27 H 1.951669 2.665574 3.198275 3.290360 4.490416 28 H 1.099755 2.106720 3.479392 4.122114 5.506135 6 7 8 9 10 6 C 0.000000 7 C 1.398444 0.000000 8 C 2.413908 1.390391 0.000000 9 H 3.405818 2.161471 1.085045 0.000000 10 H 2.159128 1.086644 2.150335 2.494943 0.000000 11 H 1.086973 2.158270 3.398832 4.306946 2.487643 12 H 2.155976 3.404905 3.875352 4.960125 4.303627 13 H 3.399761 3.880975 3.407884 4.292529 4.967614 14 O 5.000473 4.164403 2.775382 2.416022 4.807787 15 C 5.789343 5.700495 4.638184 4.968317 6.668164 16 C 6.304586 6.028810 4.925425 5.056113 6.878985 17 C 7.125367 6.973097 6.007340 6.190285 7.804726 18 C 7.463426 7.563073 6.731149 7.095094 8.474407 19 C 7.037756 7.307366 6.526030 7.034181 8.307595 20 C 6.204746 6.412433 5.546394 6.060681 7.444851 21 H 6.169016 6.519916 5.741142 6.353448 7.590380 22 H 7.586627 8.016197 7.344492 7.937938 9.038563 23 H 8.277530 8.425698 7.664933 8.031535 9.307672 24 H 7.728939 7.464249 6.505652 6.563943 8.198204 25 H 6.338565 5.825658 4.619961 4.524091 6.565473 26 O 5.294642 5.339572 4.382339 4.858316 6.352281 27 H 5.378193 5.326230 4.367973 4.764793 6.276888 28 H 6.234518 5.836898 4.557378 4.586260 6.702379 11 12 13 14 15 11 H 0.000000 12 H 2.483621 0.000000 13 H 4.295574 2.471830 0.000000 14 O 6.062464 5.756650 4.005246 0.000000 15 C 6.804058 5.340526 3.013699 3.251657 0.000000 16 C 7.306661 6.153281 4.064481 3.294561 1.401815 17 C 8.046871 6.797612 4.911883 4.623560 2.425688 18 C 8.317034 6.732298 4.938740 5.633154 2.805912 19 C 7.883888 6.003174 4.119832 5.606810 2.423049 20 C 7.126064 5.260690 3.058124 4.573948 1.398483 21 H 7.050427 4.979684 2.804653 4.993589 2.149746 22 H 8.354241 6.287309 4.619439 6.607110 3.404261 23 H 9.069384 7.486795 5.877525 6.645234 3.892655 24 H 8.624676 7.591880 5.837772 5.069959 3.407113 25 H 7.363378 6.543356 4.535227 2.653645 2.156514 26 O 6.285843 4.697790 2.343999 3.501430 2.403011 27 H 6.355875 4.981275 2.868003 3.529039 3.240659 28 H 7.312518 6.184814 3.822937 2.403939 2.144237 16 17 18 19 20 16 C 0.000000 17 C 1.393858 0.000000 18 C 2.419570 1.396823 0.000000 19 C 2.786162 2.411924 1.394762 0.000000 20 C 2.416120 2.790376 2.422512 1.396807 0.000000 21 H 3.397404 3.874420 3.405748 2.158163 1.084116 22 H 3.873178 3.399331 2.155649 1.087038 2.151441 23 H 3.404767 2.158635 1.086743 2.157248 3.407763 24 H 2.149554 1.086804 2.158268 3.399389 3.877157 25 H 1.086583 2.153861 3.403837 3.872741 3.400313 26 O 3.711052 4.826628 4.993849 4.116094 2.720004 27 H 4.448688 5.656947 5.922180 5.078928 3.682443 28 H 2.821252 4.127894 4.780807 4.412046 3.222092 21 22 23 24 25 21 H 0.000000 22 H 2.480488 0.000000 23 H 4.304571 2.487122 0.000000 24 H 4.961181 4.301235 2.489819 0.000000 25 H 4.293782 4.959752 4.301772 2.474394 0.000000 26 O 2.325378 4.726635 6.048927 5.802222 4.092184 27 H 3.251564 5.682274 6.986936 6.583841 4.653959 28 H 3.456424 5.303052 5.844663 4.877842 2.770424 26 27 28 26 O 0.000000 27 H 0.969300 0.000000 28 H 2.077786 2.291571 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654390 1.095210 1.106164 2 6 0 0.581988 1.369435 0.213028 3 6 0 1.650352 0.343626 0.007500 4 6 0 1.573729 -0.972535 0.493874 5 6 0 2.603714 -1.875261 0.230749 6 6 0 3.719264 -1.476297 -0.507449 7 6 0 3.804638 -0.167293 -0.992080 8 6 0 2.776368 0.733734 -0.739103 9 1 0 2.816672 1.751333 -1.113523 10 1 0 4.671129 0.145470 -1.568420 11 1 0 4.520765 -2.183123 -0.706206 12 1 0 2.534621 -2.892944 0.605189 13 1 0 0.717312 -1.285205 1.076896 14 8 0 0.641181 2.460902 -0.338336 15 6 0 -1.718098 0.325859 0.331489 16 6 0 -2.145413 0.801047 -0.916182 17 6 0 -3.133337 0.122751 -1.628053 18 6 0 -3.707408 -1.037329 -1.102913 19 6 0 -3.288492 -1.509536 0.140828 20 6 0 -2.299129 -0.832349 0.857520 21 1 0 -1.982817 -1.192836 1.829787 22 1 0 -3.733793 -2.407897 0.560719 23 1 0 -4.477372 -1.566141 -1.658361 24 1 0 -3.454795 0.502004 -2.594477 25 1 0 -1.702124 1.703958 -1.327167 26 8 0 -0.354373 0.396537 2.308791 27 1 0 0.258774 0.942346 2.824237 28 1 0 -1.045544 2.097152 1.335453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9308413 0.3375946 0.3177597 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.4805477182 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001275 -0.000028 0.000032 Ang= -0.15 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) = -691.148985421 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0095 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 -0.000032707 0.000028687 0.000009230 2 6 0.000015979 -0.000043270 0.000006382 3 6 -0.000013089 -0.000015341 0.000024578 4 6 -0.000005714 0.000033026 -0.000006059 5 6 -0.000006992 -0.000001664 0.000004261 6 6 -0.000002673 -0.000000436 -0.000003722 7 6 0.000004740 0.000003887 0.000002266 8 6 0.000000789 -0.000002514 -0.000001639 9 1 0.000001287 0.000002377 0.000000078 10 1 -0.000000022 -0.000000640 0.000000600 11 1 -0.000000390 0.000002162 0.000000344 12 1 0.000000419 0.000001151 -0.000000978 13 1 -0.000014998 -0.000015841 -0.000004659 14 8 0.000026441 0.000005708 -0.000020996 15 6 -0.000027397 0.000004366 -0.000015838 16 6 0.000003156 0.000010597 -0.000016055 17 6 0.000001041 -0.000013907 0.000004406 18 6 0.000011617 -0.000014894 -0.000005721 19 6 0.000004614 0.000010782 0.000000888 20 6 0.000004120 -0.000013230 0.000002725 21 1 -0.000005866 0.000026879 -0.000003928 22 1 -0.000000904 0.000000570 -0.000002579 23 1 -0.000003846 0.000001939 -0.000000335 24 1 0.000001318 -0.000000337 -0.000001944 25 1 0.000002284 -0.000013117 0.000001611 26 8 0.000048489 -0.000015887 0.000008740 27 1 -0.000003449 0.000004788 0.000008731 28 1 -0.000008246 0.000014159 0.000009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048489 RMS 0.000013194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052577 RMS 0.000011561 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.13D-06 DEPred=-8.24D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.8485D+00 4.6973D-02 Trust test= 1.37D+00 RLast= 1.57D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 0 ITU= 0 Eigenvalues --- 0.00185 0.00216 0.00481 0.01122 0.01572 Eigenvalues --- 0.01706 0.01989 0.02069 0.02112 0.02128 Eigenvalues --- 0.02132 0.02137 0.02141 0.02143 0.02149 Eigenvalues --- 0.02150 0.02153 0.02160 0.02167 0.02169 Eigenvalues --- 0.02184 0.02441 0.03620 0.06712 0.06929 Eigenvalues --- 0.08001 0.14710 0.15595 0.15996 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16037 Eigenvalues --- 0.16066 0.16293 0.16647 0.19532 0.21971 Eigenvalues --- 0.21993 0.22016 0.22077 0.22961 0.23823 Eigenvalues --- 0.24250 0.25821 0.26527 0.29065 0.31209 Eigenvalues --- 0.33347 0.34130 0.35104 0.35171 0.35173 Eigenvalues --- 0.35185 0.35202 0.35216 0.35225 0.35263 Eigenvalues --- 0.35397 0.36367 0.40644 0.41341 0.41841 Eigenvalues --- 0.42271 0.42459 0.44728 0.45607 0.45758 Eigenvalues --- 0.46212 0.46303 0.46504 0.46678 0.46870 Eigenvalues --- 0.52328 0.53271 0.88090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.16654561D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00833 0.03363 -0.08435 -0.01777 0.06016 Iteration 1 RMS(Cart)= 0.00155998 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92848 -0.00001 -0.00013 0.00007 -0.00006 2.92842 R2 2.88051 0.00002 0.00014 -0.00002 0.00012 2.88063 R3 2.68877 0.00003 -0.00001 0.00006 0.00005 2.68882 R4 2.07824 0.00000 0.00006 -0.00004 0.00002 2.07825 R5 2.82571 -0.00002 -0.00001 -0.00004 -0.00004 2.82567 R6 2.31351 -0.00003 -0.00003 0.00001 -0.00002 2.31349 R7 2.65553 -0.00003 -0.00004 -0.00001 -0.00005 2.65548 R8 2.65741 0.00000 0.00002 -0.00001 0.00000 2.65741 R9 2.63549 -0.00001 0.00002 -0.00002 0.00000 2.63549 R10 2.04503 0.00000 0.00000 0.00001 0.00001 2.04504 R11 2.63788 0.00000 -0.00002 0.00000 -0.00001 2.63787 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.64268 0.00000 0.00001 0.00000 0.00001 2.64269 R14 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R15 2.62746 0.00000 -0.00001 0.00000 0.00000 2.62746 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05044 0.00000 0.00000 -0.00001 0.00000 2.05044 R18 2.64905 -0.00001 0.00001 -0.00002 -0.00001 2.64903 R19 2.64275 0.00001 -0.00001 0.00000 0.00000 2.64274 R20 2.63401 -0.00001 -0.00003 0.00001 -0.00003 2.63398 R21 2.05334 0.00000 -0.00002 0.00000 -0.00002 2.05332 R22 2.63961 0.00000 0.00001 0.00002 0.00002 2.63964 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63572 -0.00002 -0.00003 -0.00003 -0.00006 2.63566 R25 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R26 2.63958 0.00000 0.00005 -0.00002 0.00003 2.63961 R27 2.05420 0.00000 0.00000 0.00000 0.00000 2.05421 R28 2.04868 -0.00003 -0.00005 -0.00001 -0.00006 2.04862 R29 1.83171 0.00000 0.00000 0.00000 0.00000 1.83171 A1 1.93174 0.00005 0.00016 0.00003 0.00019 1.93193 A2 1.98865 -0.00004 0.00005 -0.00012 -0.00007 1.98858 A3 1.81595 -0.00001 -0.00001 -0.00008 -0.00010 1.81586 A4 1.90590 0.00000 -0.00009 -0.00001 -0.00010 1.90579 A5 1.89398 -0.00002 -0.00015 0.00005 -0.00011 1.89388 A6 1.92425 0.00003 0.00004 0.00014 0.00019 1.92444 A7 2.12687 0.00000 0.00000 0.00016 0.00016 2.12703 A8 2.04418 -0.00001 0.00006 -0.00019 -0.00013 2.04405 A9 2.11200 0.00001 -0.00006 0.00003 -0.00003 2.11196 A10 2.16036 -0.00005 -0.00008 -0.00008 -0.00016 2.16020 A11 2.04291 0.00004 0.00006 0.00005 0.00012 2.04302 A12 2.07973 0.00001 0.00001 0.00002 0.00004 2.07977 A13 2.09518 0.00000 0.00000 -0.00001 -0.00001 2.09517 A14 2.09466 -0.00001 -0.00003 -0.00006 -0.00009 2.09457 A15 2.09334 0.00001 0.00003 0.00007 0.00010 2.09344 A16 2.10015 0.00000 -0.00001 0.00000 -0.00001 2.10014 A17 2.08778 0.00000 -0.00001 0.00000 -0.00001 2.08777 A18 2.09525 0.00000 0.00002 0.00000 0.00002 2.09527 A19 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A20 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A21 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A22 2.09254 0.00000 0.00000 -0.00001 0.00000 2.09253 A23 2.09659 0.00000 -0.00001 0.00000 0.00000 2.09659 A24 2.09405 0.00000 0.00001 0.00000 0.00001 2.09406 A25 2.10483 -0.00001 -0.00002 -0.00001 -0.00003 2.10480 A26 2.06362 0.00000 0.00003 0.00000 0.00003 2.06365 A27 2.11472 0.00000 -0.00001 0.00001 0.00000 2.11473 A28 2.08744 0.00000 -0.00006 0.00007 0.00001 2.08745 A29 2.11388 0.00001 0.00004 -0.00003 0.00001 2.11388 A30 2.08160 -0.00001 0.00003 -0.00004 -0.00001 2.08158 A31 2.10094 0.00000 0.00000 -0.00001 -0.00001 2.10093 A32 2.08744 -0.00001 -0.00009 -0.00005 -0.00014 2.08730 A33 2.09481 0.00001 0.00009 0.00006 0.00015 2.09495 A34 2.09837 0.00001 0.00000 0.00003 0.00002 2.09839 A35 2.08745 0.00000 0.00001 0.00000 0.00001 2.08747 A36 2.09736 -0.00001 -0.00001 -0.00002 -0.00004 2.09733 A37 2.08631 0.00000 0.00001 -0.00001 0.00000 2.08631 A38 2.09805 0.00000 -0.00002 -0.00001 -0.00002 2.09802 A39 2.09882 0.00000 0.00001 0.00002 0.00003 2.09885 A40 2.10150 -0.00001 0.00001 -0.00003 -0.00002 2.10148 A41 2.09579 0.00000 0.00002 -0.00001 0.00001 2.09580 A42 2.08590 0.00000 -0.00003 0.00003 0.00001 2.08590 A43 2.09763 0.00001 -0.00004 0.00006 0.00002 2.09765 A44 2.08461 0.00001 0.00006 0.00001 0.00007 2.08468 A45 2.10089 -0.00002 -0.00002 -0.00007 -0.00010 2.10079 A46 1.88215 -0.00002 0.00008 -0.00015 -0.00006 1.88209 D1 -1.43962 -0.00001 -0.00181 -0.00005 -0.00185 -1.44148 D2 1.68372 -0.00001 -0.00180 -0.00004 -0.00184 1.68188 D3 0.71618 -0.00001 -0.00176 -0.00013 -0.00189 0.71429 D4 -2.44366 -0.00001 -0.00176 -0.00012 -0.00188 -2.44553 D5 2.81229 0.00000 -0.00169 -0.00007 -0.00176 2.81053 D6 -0.34755 -0.00001 -0.00168 -0.00006 -0.00175 -0.34929 D7 -0.90229 -0.00001 -0.00035 -0.00006 -0.00041 -0.90270 D8 2.26480 -0.00001 -0.00041 -0.00021 -0.00062 2.26418 D9 -3.10508 0.00002 -0.00047 0.00008 -0.00038 -3.10546 D10 0.06202 0.00001 -0.00052 -0.00007 -0.00060 0.06142 D11 1.08004 0.00000 -0.00037 -0.00011 -0.00049 1.07956 D12 -2.03605 -0.00001 -0.00043 -0.00027 -0.00070 -2.03675 D13 1.06417 -0.00002 -0.00139 0.00036 -0.00103 1.06314 D14 -3.04926 0.00001 -0.00122 0.00031 -0.00092 -3.05018 D15 -0.96989 0.00000 -0.00144 0.00044 -0.00100 -0.97088 D16 0.10310 -0.00001 0.00184 -0.00023 0.00160 0.10470 D17 -3.05932 -0.00001 0.00150 -0.00029 0.00121 -3.05811 D18 -3.01954 0.00000 0.00183 -0.00024 0.00159 -3.01795 D19 0.10123 0.00000 0.00149 -0.00029 0.00119 0.10242 D20 3.11644 0.00000 -0.00039 0.00015 -0.00024 3.11620 D21 -0.03003 -0.00001 -0.00047 -0.00017 -0.00064 -0.03066 D22 -0.00391 0.00000 -0.00004 0.00020 0.00016 -0.00375 D23 3.13281 -0.00001 -0.00013 -0.00011 -0.00024 3.13257 D24 -3.12470 0.00000 0.00024 -0.00003 0.00021 -3.12450 D25 0.01215 0.00000 0.00018 -0.00003 0.00015 0.01230 D26 -0.00293 0.00000 -0.00009 -0.00008 -0.00017 -0.00310 D27 3.13392 0.00000 -0.00015 -0.00008 -0.00023 3.13369 D28 0.00791 0.00000 0.00010 -0.00017 -0.00007 0.00784 D29 -3.13531 0.00000 0.00013 -0.00021 -0.00008 -3.13539 D30 -3.12881 0.00001 0.00019 0.00014 0.00033 -3.12848 D31 0.01115 0.00001 0.00021 0.00010 0.00032 0.01147 D32 -0.00505 0.00000 -0.00004 0.00002 -0.00002 -0.00507 D33 3.13750 0.00000 -0.00003 0.00002 -0.00001 3.13749 D34 3.13818 0.00000 -0.00006 0.00005 -0.00001 3.13817 D35 -0.00245 0.00000 -0.00006 0.00006 0.00000 -0.00245 D36 -0.00180 0.00000 -0.00009 0.00010 0.00001 -0.00179 D37 -3.13980 0.00000 -0.00008 0.00005 -0.00003 -3.13984 D38 3.13883 0.00000 -0.00010 0.00010 0.00000 3.13883 D39 0.00083 0.00000 -0.00009 0.00005 -0.00004 0.00078 D40 0.00579 0.00000 0.00016 -0.00007 0.00008 0.00588 D41 -3.13092 0.00000 0.00021 -0.00007 0.00015 -3.13077 D42 -3.13938 0.00000 0.00015 -0.00002 0.00012 -3.13926 D43 0.00709 0.00000 0.00021 -0.00002 0.00019 0.00728 D44 -3.12259 0.00000 -0.00003 -0.00022 -0.00025 -3.12284 D45 0.01831 0.00000 0.00007 -0.00013 -0.00006 0.01825 D46 -0.00602 0.00000 0.00002 -0.00006 -0.00004 -0.00606 D47 3.13487 0.00000 0.00012 0.00003 0.00015 3.13502 D48 3.12263 0.00000 0.00004 0.00018 0.00021 3.12285 D49 -0.00730 0.00000 0.00009 0.00016 0.00025 -0.00705 D50 0.00646 0.00000 -0.00002 0.00002 0.00000 0.00646 D51 -3.12347 0.00000 0.00004 0.00000 0.00004 -3.12344 D52 0.00085 0.00000 0.00000 0.00005 0.00005 0.00090 D53 -3.14102 0.00000 0.00002 0.00004 0.00005 -3.14097 D54 -3.14004 0.00000 -0.00010 -0.00004 -0.00014 -3.14018 D55 0.00127 0.00000 -0.00008 -0.00006 -0.00014 0.00113 D56 0.00391 0.00000 -0.00003 0.00001 -0.00003 0.00389 D57 -3.14119 0.00000 -0.00004 -0.00003 -0.00007 -3.14126 D58 -3.13740 0.00000 -0.00005 0.00002 -0.00003 -3.13743 D59 0.00068 0.00000 -0.00005 -0.00002 -0.00007 0.00061 D60 -0.00347 0.00000 0.00004 -0.00005 -0.00001 -0.00349 D61 3.13476 0.00000 0.00005 -0.00008 -0.00003 3.13472 D62 -3.14155 0.00000 0.00004 -0.00001 0.00003 -3.14152 D63 -0.00332 0.00000 0.00005 -0.00005 0.00001 -0.00331 D64 -0.00174 0.00000 -0.00001 0.00004 0.00003 -0.00171 D65 3.12808 0.00000 -0.00007 0.00006 -0.00001 3.12807 D66 -3.13999 0.00000 -0.00002 0.00007 0.00005 -3.13994 D67 -0.01017 0.00000 -0.00008 0.00009 0.00001 -0.01015 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005725 0.001800 NO RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-8.496552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352909 -0.038926 -0.071810 2 6 0 0.238323 0.194026 1.455945 3 6 0 1.408364 0.021336 2.370843 4 6 0 2.715476 -0.240521 1.926408 5 6 0 3.755896 -0.357810 2.847706 6 6 0 3.505319 -0.225617 4.214555 7 6 0 2.206690 0.031741 4.665099 8 6 0 1.167798 0.157547 3.749643 9 1 0 0.154330 0.367012 4.075723 10 1 0 2.009109 0.136727 5.728460 11 1 0 4.319476 -0.321794 4.928282 12 1 0 4.764989 -0.554613 2.496054 13 1 0 2.914655 -0.356191 0.869015 14 8 0 -0.852073 0.546997 1.886329 15 6 0 0.913381 1.197796 -0.764681 16 6 0 0.325221 2.448648 -0.531216 17 6 0 0.810503 3.586554 -1.173457 18 6 0 1.887870 3.489707 -2.057228 19 6 0 2.471590 2.245721 -2.296064 20 6 0 1.987852 1.102981 -1.654776 21 1 0 2.433928 0.134486 -1.850397 22 1 0 3.306313 2.159193 -2.987010 23 1 0 2.266152 4.377175 -2.557547 24 1 0 0.345425 4.550133 -0.982783 25 1 0 -0.513853 2.527456 0.154629 26 8 0 1.139633 -1.170409 -0.425860 27 1 0 0.718950 -1.955740 -0.043990 28 1 0 -0.687454 -0.181022 -0.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549655 0.000000 3 C 2.661610 1.495278 0.000000 4 C 3.100845 2.558605 1.405217 0.000000 5 C 4.495062 3.822937 2.425295 1.394639 0.000000 6 C 5.324046 4.296428 2.803120 2.420679 1.395901 7 C 5.087220 3.768220 2.429207 2.798824 2.419650 8 C 3.912307 2.475138 1.406242 2.424449 2.788787 9 H 4.172080 2.626827 2.144460 3.398253 3.873586 10 H 6.034648 4.625295 3.412887 3.885468 3.405080 11 H 6.388629 5.383216 3.890091 3.404507 2.155856 12 H 5.130917 4.704572 3.407980 2.150268 1.086581 13 H 2.747426 2.794634 2.160308 1.082189 2.150095 14 O 2.372676 1.224247 2.370790 3.653655 4.793359 15 C 1.524363 2.528722 3.385347 3.543764 4.852745 16 C 2.529792 3.006606 3.935351 4.357163 5.573406 17 C 3.816690 4.330172 5.062635 5.280586 6.356343 18 C 4.330040 5.091651 5.645116 5.519864 6.507787 19 C 3.828280 4.824366 5.278102 4.906134 5.906453 20 C 2.546129 3.682884 4.208488 3.893497 5.052943 21 H 2.743007 3.969399 4.345510 3.805806 4.905316 22 H 4.696032 5.745807 6.072828 5.499946 6.370349 23 H 5.416764 6.141575 6.633110 6.452198 7.338677 24 H 4.678611 4.993449 5.734688 6.085303 7.098723 25 H 2.718247 2.775624 3.858387 4.607544 5.814480 26 O 1.422863 2.493036 3.051888 2.980124 4.268651 27 H 1.951649 2.665014 3.196177 3.287943 4.487575 28 H 1.099765 2.106625 3.479142 4.121912 5.505864 6 7 8 9 10 6 C 0.000000 7 C 1.398449 0.000000 8 C 2.413910 1.390390 0.000000 9 H 3.405820 2.161470 1.085044 0.000000 10 H 2.159131 1.086644 2.150338 2.494950 0.000000 11 H 1.086972 2.158268 3.398828 4.306943 2.487634 12 H 2.155980 3.404917 3.875363 4.960133 4.303634 13 H 3.399790 3.880975 3.407852 4.292482 4.967614 14 O 5.000443 4.164503 2.775516 2.416338 4.807978 15 C 5.791117 5.702179 4.639608 4.969494 6.669884 16 C 6.307698 6.031837 4.927964 5.058290 6.882150 17 C 7.129190 6.976731 6.010213 6.192730 7.808611 18 C 7.466930 7.566298 6.733613 7.097146 8.477860 19 C 7.040189 7.309560 6.527704 7.035546 8.309917 20 C 6.206201 6.413756 5.547439 6.061524 7.446225 21 H 6.169376 6.520267 5.741435 6.353703 7.590754 22 H 7.588772 8.018105 7.345906 7.939088 9.040604 23 H 8.281460 8.429291 7.667613 8.033770 9.311572 24 H 7.733372 7.468517 6.508991 6.566849 8.202851 25 H 6.341620 5.828746 4.622612 4.526473 6.568752 26 O 5.293633 5.338693 4.381676 4.857853 6.351397 27 H 5.375164 5.323437 4.365674 4.762984 6.274083 28 H 6.234144 5.836489 4.557008 4.585899 6.701937 11 12 13 14 15 11 H 0.000000 12 H 2.483630 0.000000 13 H 4.295620 2.471915 0.000000 14 O 6.062441 5.756447 4.004861 0.000000 15 C 6.805914 5.342117 3.014786 3.250879 0.000000 16 C 7.309962 6.155930 4.066072 3.293451 1.401809 17 C 8.051043 6.800922 4.913694 4.622267 2.425664 18 C 8.320914 6.735482 4.940457 5.631915 2.805916 19 C 7.886570 6.005493 4.121162 5.605783 2.423076 20 C 7.127630 5.262081 3.059031 4.573151 1.398480 21 H 7.050814 4.979994 2.804829 4.993104 2.149761 22 H 8.356653 6.289394 4.620550 6.606117 3.404284 23 H 9.073813 7.490367 5.879339 6.643915 3.892660 24 H 8.629568 7.595610 5.839702 5.068619 3.407097 25 H 7.366618 6.545807 4.536566 2.652431 2.156414 26 O 6.284774 4.696807 2.343150 3.501798 2.402995 27 H 6.352721 4.978496 2.865878 3.529580 3.240677 28 H 7.312125 6.184577 3.822732 2.403957 2.144218 16 17 18 19 20 16 C 0.000000 17 C 1.393844 0.000000 18 C 2.419584 1.396836 0.000000 19 C 2.786175 2.411906 1.394731 0.000000 20 C 2.416102 2.790332 2.422483 1.396820 0.000000 21 H 3.397386 3.874342 3.405652 2.158089 1.084082 22 H 3.873192 3.399323 2.155630 1.087040 2.151458 23 H 3.404768 2.158634 1.086745 2.157238 3.407754 24 H 2.149549 1.086803 2.158257 3.399354 3.877113 25 H 1.086572 2.153931 3.403897 3.872744 3.400236 26 O 3.711056 4.826585 4.993786 4.116031 2.719929 27 H 4.448713 5.656951 5.922195 5.078963 3.682461 28 H 2.821029 4.127780 4.780886 4.412277 3.222322 21 22 23 24 25 21 H 0.000000 22 H 2.480400 0.000000 23 H 4.304488 2.487130 0.000000 24 H 4.961103 4.301207 2.489777 0.000000 25 H 4.293699 4.959756 4.301835 2.474528 0.000000 26 O 2.325351 4.726546 6.048869 5.802201 4.092088 27 H 3.251662 5.682296 6.986960 6.583862 4.653848 28 H 3.456828 5.303350 5.844746 4.877672 2.769891 26 27 28 26 O 0.000000 27 H 0.969301 0.000000 28 H 2.077948 2.292051 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654087 1.091186 1.109022 2 6 0 0.581769 1.368059 0.216032 3 6 0 1.651004 0.343669 0.008139 4 6 0 1.574770 -0.973966 0.490487 5 6 0 2.605356 -1.875374 0.225205 6 6 0 3.721063 -1.473633 -0.511233 7 6 0 3.805997 -0.163153 -0.991951 8 6 0 2.777128 0.736583 -0.736830 9 1 0 2.817020 1.755266 -1.108332 10 1 0 4.672633 0.151772 -1.566894 11 1 0 4.523038 -2.179442 -0.711680 12 1 0 2.536596 -2.894196 0.596597 13 1 0 0.718319 -1.288627 1.072393 14 8 0 0.639776 2.460629 -0.333245 15 6 0 -1.718698 0.324658 0.332670 16 6 0 -2.147226 0.804288 -0.912877 17 6 0 -3.135717 0.128438 -1.626258 18 6 0 -3.709221 -1.033576 -1.104752 19 6 0 -3.289135 -1.510195 0.136875 20 6 0 -2.299146 -0.835485 0.855064 21 1 0 -1.981983 -1.199478 1.825708 22 1 0 -3.733993 -2.410074 0.553977 23 1 0 -4.479680 -1.560417 -1.661390 24 1 0 -3.458099 0.511086 -2.591033 25 1 0 -1.704215 1.708634 -1.320969 26 8 0 -0.353394 0.388378 2.309098 27 1 0 0.260989 0.931918 2.825473 28 1 0 -1.044816 2.092508 1.341760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9315793 0.3374019 0.3175917 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.4420267604 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001495 -0.000094 -0.000076 Ang= -0.17 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) = -691.148985708 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0095 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 0.000008160 0.000016921 -0.000012462 2 6 0.000003373 -0.000000093 0.000008670 3 6 -0.000009582 0.000005118 0.000007919 4 6 0.000007619 -0.000003923 -0.000003712 5 6 -0.000001002 0.000002356 -0.000001897 6 6 -0.000002003 0.000002217 0.000000918 7 6 0.000003416 -0.000001314 0.000001019 8 6 -0.000001031 0.000001284 -0.000003930 9 1 -0.000001235 0.000000291 -0.000000755 10 1 -0.000000122 0.000002119 -0.000000210 11 1 0.000000028 0.000001103 0.000000535 12 1 0.000000991 0.000001697 0.000001423 13 1 -0.000002769 -0.000001244 0.000000073 14 8 -0.000000199 0.000001109 0.000000466 15 6 -0.000017082 -0.000000604 0.000010955 16 6 0.000006463 -0.000002090 -0.000002052 17 6 0.000000513 -0.000003248 -0.000002655 18 6 -0.000000595 0.000003580 -0.000001112 19 6 0.000001113 -0.000008831 0.000000702 20 6 0.000002128 0.000001691 -0.000002413 21 1 0.000001344 0.000003220 0.000000724 22 1 -0.000001111 -0.000000872 -0.000000770 23 1 -0.000001956 0.000000810 0.000001564 24 1 -0.000001709 -0.000000411 -0.000000895 25 1 -0.000003042 -0.000001373 -0.000000201 26 8 0.000006045 -0.000012413 -0.000006795 27 1 0.000000442 -0.000002459 0.000002892 28 1 0.000001802 -0.000004642 0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017082 RMS 0.000004687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014897 RMS 0.000002667 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -2.87D-07 DEPred=-8.50D-08 R= 3.38D+00 Trust test= 3.38D+00 RLast= 5.86D-03 DXMaxT set to 1.10D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 -1 ITU= 0 0 Eigenvalues --- 0.00176 0.00239 0.00448 0.01101 0.01572 Eigenvalues --- 0.01735 0.01979 0.02071 0.02113 0.02128 Eigenvalues --- 0.02132 0.02137 0.02140 0.02143 0.02147 Eigenvalues --- 0.02149 0.02151 0.02162 0.02169 0.02171 Eigenvalues --- 0.02185 0.02427 0.03586 0.06724 0.06909 Eigenvalues --- 0.07957 0.14850 0.15694 0.15992 0.15999 Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16024 Eigenvalues --- 0.16082 0.16301 0.16868 0.20508 0.21973 Eigenvalues --- 0.21992 0.22018 0.22074 0.22949 0.23840 Eigenvalues --- 0.24306 0.25797 0.26590 0.28861 0.31790 Eigenvalues --- 0.33375 0.34171 0.35062 0.35171 0.35173 Eigenvalues --- 0.35185 0.35205 0.35216 0.35230 0.35289 Eigenvalues --- 0.35399 0.36070 0.40465 0.41246 0.41789 Eigenvalues --- 0.42308 0.42561 0.44381 0.45564 0.45731 Eigenvalues --- 0.46228 0.46290 0.46482 0.46707 0.46870 Eigenvalues --- 0.48703 0.53285 0.87802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.86831628D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06693 0.00997 -0.14026 0.07639 -0.01303 Iteration 1 RMS(Cart)= 0.00093272 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92842 0.00001 0.00000 0.00005 0.00005 2.92847 R2 2.88063 -0.00001 0.00000 -0.00003 -0.00003 2.88060 R3 2.68882 0.00001 0.00003 0.00002 0.00004 2.68886 R4 2.07825 0.00000 0.00000 0.00000 -0.00001 2.07824 R5 2.82567 -0.00001 0.00000 -0.00001 0.00000 2.82566 R6 2.31349 0.00000 -0.00001 0.00001 0.00000 2.31349 R7 2.65548 0.00000 0.00000 0.00001 0.00002 2.65549 R8 2.65741 0.00000 -0.00001 0.00000 -0.00001 2.65740 R9 2.63549 0.00000 0.00000 0.00000 0.00000 2.63548 R10 2.04504 0.00000 0.00001 -0.00001 0.00000 2.04504 R11 2.63787 0.00000 0.00000 0.00000 0.00000 2.63787 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.64269 0.00000 0.00000 0.00000 0.00000 2.64268 R14 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R15 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R18 2.64903 0.00000 -0.00001 -0.00001 -0.00001 2.64902 R19 2.64274 0.00000 0.00001 0.00000 0.00000 2.64275 R20 2.63398 0.00000 0.00001 -0.00001 -0.00001 2.63398 R21 2.05332 0.00000 0.00000 0.00000 0.00000 2.05333 R22 2.63964 0.00000 0.00000 0.00000 0.00000 2.63964 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63566 0.00000 -0.00001 0.00001 0.00001 2.63567 R25 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R26 2.63961 0.00000 0.00000 -0.00001 -0.00001 2.63960 R27 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R28 2.04862 0.00000 -0.00001 0.00000 -0.00001 2.04861 R29 1.83171 0.00000 0.00000 0.00000 0.00001 1.83172 A1 1.93193 -0.00001 -0.00004 -0.00009 -0.00013 1.93180 A2 1.98858 0.00000 0.00001 0.00012 0.00013 1.98871 A3 1.81586 0.00000 -0.00001 -0.00001 -0.00002 1.81584 A4 1.90579 0.00001 0.00003 0.00000 0.00003 1.90582 A5 1.89388 0.00000 0.00003 -0.00001 0.00002 1.89390 A6 1.92444 0.00000 -0.00002 -0.00002 -0.00004 1.92440 A7 2.12703 0.00000 -0.00002 0.00009 0.00006 2.12709 A8 2.04405 0.00000 0.00001 -0.00006 -0.00005 2.04400 A9 2.11196 0.00000 0.00001 -0.00003 -0.00002 2.11194 A10 2.16020 -0.00001 -0.00002 0.00002 0.00000 2.16021 A11 2.04302 0.00000 0.00001 -0.00002 -0.00001 2.04301 A12 2.07977 0.00000 0.00001 0.00000 0.00001 2.07977 A13 2.09517 0.00000 -0.00001 0.00000 -0.00001 2.09516 A14 2.09457 0.00000 -0.00002 -0.00002 -0.00003 2.09453 A15 2.09344 0.00000 0.00002 0.00002 0.00004 2.09347 A16 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A17 2.08777 0.00000 0.00000 0.00001 0.00001 2.08778 A18 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09526 A19 2.09392 0.00000 0.00000 0.00000 0.00000 2.09393 A20 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A21 2.09473 0.00000 0.00000 0.00000 0.00000 2.09472 A22 2.09253 0.00000 0.00000 0.00000 0.00000 2.09254 A23 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A24 2.09406 0.00000 0.00000 0.00000 0.00000 2.09405 A25 2.10480 0.00000 -0.00001 0.00000 0.00000 2.10479 A26 2.06365 0.00000 0.00001 -0.00001 0.00000 2.06365 A27 2.11473 0.00000 0.00000 0.00001 0.00001 2.11474 A28 2.08745 0.00000 0.00004 -0.00003 0.00001 2.08746 A29 2.11388 0.00000 -0.00003 0.00003 -0.00001 2.11388 A30 2.08158 0.00000 -0.00001 0.00000 0.00000 2.08158 A31 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A32 2.08730 0.00000 -0.00002 -0.00001 -0.00003 2.08728 A33 2.09495 0.00000 0.00002 0.00001 0.00003 2.09498 A34 2.09839 0.00000 0.00000 0.00001 0.00001 2.09840 A35 2.08747 0.00000 0.00001 -0.00001 0.00000 2.08746 A36 2.09733 0.00000 -0.00001 0.00000 0.00000 2.09732 A37 2.08631 0.00000 0.00000 -0.00001 0.00000 2.08631 A38 2.09802 0.00000 0.00000 -0.00001 -0.00002 2.09801 A39 2.09885 0.00000 0.00000 0.00002 0.00002 2.09887 A40 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A41 2.09580 0.00000 -0.00001 0.00001 0.00001 2.09581 A42 2.08590 0.00000 0.00001 -0.00001 0.00000 2.08590 A43 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A44 2.08468 0.00000 0.00000 0.00002 0.00002 2.08470 A45 2.10079 0.00000 0.00000 -0.00002 -0.00003 2.10076 A46 1.88209 0.00000 -0.00001 -0.00001 -0.00002 1.88207 D1 -1.44148 0.00000 -0.00020 -0.00025 -0.00045 -1.44192 D2 1.68188 -0.00001 -0.00023 -0.00035 -0.00058 1.68130 D3 0.71429 0.00000 -0.00018 -0.00023 -0.00041 0.71388 D4 -2.44553 0.00000 -0.00021 -0.00033 -0.00055 -2.44608 D5 2.81053 0.00000 -0.00020 -0.00019 -0.00040 2.81013 D6 -0.34929 0.00000 -0.00024 -0.00029 -0.00053 -0.34983 D7 -0.90270 0.00000 -0.00034 -0.00039 -0.00073 -0.90343 D8 2.26418 0.00000 -0.00038 -0.00051 -0.00090 2.26328 D9 -3.10546 0.00000 -0.00035 -0.00048 -0.00083 -3.10629 D10 0.06142 0.00000 -0.00039 -0.00060 -0.00099 0.06043 D11 1.07956 0.00000 -0.00036 -0.00045 -0.00081 1.07875 D12 -2.03675 0.00000 -0.00040 -0.00057 -0.00098 -2.03772 D13 1.06314 0.00000 -0.00037 0.00011 -0.00027 1.06287 D14 -3.05018 0.00000 -0.00039 0.00007 -0.00032 -3.05050 D15 -0.97088 0.00000 -0.00035 0.00005 -0.00030 -0.97119 D16 0.10470 0.00000 -0.00016 -0.00034 -0.00050 0.10420 D17 -3.05811 0.00000 -0.00015 -0.00035 -0.00049 -3.05860 D18 -3.01795 0.00000 -0.00012 -0.00024 -0.00036 -3.01831 D19 0.10242 0.00000 -0.00011 -0.00024 -0.00036 0.10206 D20 3.11620 0.00000 0.00001 -0.00002 0.00000 3.11620 D21 -0.03066 0.00000 0.00003 -0.00007 -0.00004 -0.03071 D22 -0.00375 0.00000 0.00000 -0.00001 -0.00001 -0.00376 D23 3.13257 0.00000 0.00002 -0.00007 -0.00005 3.13252 D24 -3.12450 0.00000 -0.00001 0.00001 0.00000 -3.12450 D25 0.01230 0.00000 -0.00001 0.00000 -0.00001 0.01229 D26 -0.00310 0.00000 0.00000 0.00001 0.00000 -0.00310 D27 3.13369 0.00000 0.00000 -0.00001 0.00000 3.13368 D28 0.00784 0.00000 0.00001 0.00000 0.00000 0.00785 D29 -3.13539 0.00000 0.00001 -0.00001 -0.00001 -3.13540 D30 -3.12848 0.00000 -0.00001 0.00006 0.00005 -3.12844 D31 0.01147 0.00000 -0.00001 0.00004 0.00004 0.01150 D32 -0.00507 0.00000 -0.00001 0.00001 0.00000 -0.00507 D33 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D34 3.13817 0.00000 -0.00002 0.00003 0.00001 3.13818 D35 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D36 -0.00179 0.00000 0.00001 -0.00002 0.00000 -0.00179 D37 -3.13984 0.00000 0.00001 0.00001 0.00002 -3.13981 D38 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D39 0.00078 0.00000 -0.00001 0.00004 0.00003 0.00082 D40 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D41 -3.13077 0.00000 -0.00001 0.00002 0.00001 -3.13076 D42 -3.13926 0.00000 0.00000 -0.00002 -0.00002 -3.13928 D43 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00726 D44 -3.12284 0.00000 -0.00004 -0.00009 -0.00013 -3.12297 D45 0.01825 0.00000 -0.00005 -0.00006 -0.00012 0.01813 D46 -0.00606 0.00000 0.00000 0.00003 0.00003 -0.00604 D47 3.13502 0.00000 -0.00001 0.00005 0.00005 3.13507 D48 3.12285 0.00000 0.00002 0.00011 0.00013 3.12298 D49 -0.00705 0.00000 -0.00001 0.00012 0.00011 -0.00694 D50 0.00646 0.00000 -0.00002 -0.00001 -0.00003 0.00643 D51 -3.12344 0.00000 -0.00005 0.00000 -0.00005 -3.12349 D52 0.00090 0.00000 0.00001 -0.00003 -0.00002 0.00089 D53 -3.14097 0.00000 -0.00002 0.00001 -0.00001 -3.14098 D54 -3.14018 0.00000 0.00002 -0.00006 -0.00004 -3.14022 D55 0.00113 0.00000 0.00000 -0.00002 -0.00003 0.00110 D56 0.00389 0.00000 0.00000 0.00002 0.00001 0.00390 D57 -3.14126 0.00000 -0.00001 0.00003 0.00002 -3.14124 D58 -3.13743 0.00000 0.00002 -0.00002 0.00000 -3.13742 D59 0.00061 0.00000 0.00002 -0.00001 0.00001 0.00062 D60 -0.00349 0.00000 -0.00002 0.00000 -0.00002 -0.00350 D61 3.13472 0.00000 0.00000 -0.00002 -0.00002 3.13470 D62 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D63 -0.00331 0.00000 0.00001 -0.00003 -0.00003 -0.00334 D64 -0.00171 0.00000 0.00003 0.00000 0.00003 -0.00169 D65 3.12807 0.00000 0.00006 -0.00001 0.00005 3.12812 D66 -3.13994 0.00000 0.00001 0.00002 0.00003 -3.13991 D67 -0.01015 0.00000 0.00004 0.00001 0.00005 -0.01010 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003989 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.155949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352964 -0.038863 -0.071843 2 6 0 0.238563 0.194235 1.455929 3 6 0 1.408561 0.021254 2.370825 4 6 0 2.715488 -0.241629 1.926425 5 6 0 3.755890 -0.359122 2.847715 6 6 0 3.505478 -0.226125 4.214516 7 6 0 2.207039 0.032249 4.665021 8 6 0 1.168163 0.158265 3.749572 9 1 0 0.154844 0.368519 4.075610 10 1 0 2.009594 0.137881 5.728342 11 1 0 4.319618 -0.322475 4.928240 12 1 0 4.764841 -0.556723 2.496102 13 1 0 2.914483 -0.357960 0.869071 14 8 0 -0.851668 0.547726 1.886298 15 6 0 0.913199 1.197933 -0.764738 16 6 0 0.324354 2.448569 -0.531889 17 6 0 0.809540 3.586551 -1.174060 18 6 0 1.887510 3.490007 -2.057130 19 6 0 2.471925 2.246225 -2.295350 20 6 0 1.988284 1.103414 -1.654126 21 1 0 2.434946 0.135094 -1.849252 22 1 0 3.307111 2.159914 -2.985763 23 1 0 2.265711 4.377554 -2.557369 24 1 0 0.343919 4.549966 -0.983873 25 1 0 -0.515167 2.527125 0.153441 26 8 0 1.139716 -1.170298 -0.426076 27 1 0 0.719298 -1.955631 -0.043911 28 1 0 -0.687436 -0.181060 -0.398676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549681 0.000000 3 C 2.661678 1.495276 0.000000 4 C 3.100921 2.558613 1.405225 0.000000 5 C 4.495142 3.822939 2.425297 1.394638 0.000000 6 C 5.324123 4.296421 2.803115 2.420678 1.395901 7 C 5.087291 3.768209 2.429202 2.798828 2.419651 8 C 3.912368 2.475125 1.406238 2.424457 2.788793 9 H 4.172120 2.626806 2.144456 3.398260 3.873592 10 H 6.034717 4.625282 3.412882 3.885471 3.405080 11 H 6.388710 5.383209 3.890086 3.404506 2.155856 12 H 5.131003 4.704582 3.407986 2.150271 1.086582 13 H 2.747458 2.794615 2.160294 1.082188 2.150117 14 O 2.372666 1.224245 2.370775 3.653669 4.793359 15 C 1.524346 2.528617 3.385515 3.544424 4.853363 16 C 2.529778 3.006793 3.936129 4.358669 5.574970 17 C 3.816671 4.330204 5.063238 5.282102 6.357986 18 C 4.330025 5.091436 5.645213 5.520812 6.508774 19 C 3.828264 4.823968 5.277730 4.906335 5.906566 20 C 2.546112 3.682469 4.208014 3.893368 5.052724 21 H 2.743008 3.968856 4.344592 3.804781 4.904145 22 H 4.696013 5.745303 6.072182 5.499729 6.369962 23 H 5.416749 6.141339 6.633186 6.453181 7.339732 24 H 4.678593 4.993609 5.735564 6.087163 7.100828 25 H 2.718216 2.776141 3.859652 4.609403 5.816482 26 O 1.422886 2.493185 3.052004 2.979891 4.268499 27 H 1.951661 2.665061 3.195952 3.287067 4.486785 28 H 1.099760 2.106628 3.479119 4.121851 5.505807 6 7 8 9 10 6 C 0.000000 7 C 1.398448 0.000000 8 C 2.413911 1.390391 0.000000 9 H 3.405825 2.161477 1.085045 0.000000 10 H 2.159129 1.086644 2.150338 2.494958 0.000000 11 H 1.086972 2.158264 3.398828 4.306947 2.487630 12 H 2.155977 3.404916 3.875369 4.960140 4.303631 13 H 3.399803 3.880976 3.407845 4.292467 4.967615 14 O 5.000416 4.164457 2.775462 2.416251 4.807920 15 C 5.791443 5.702203 4.639494 4.969104 6.669773 16 C 6.308874 6.032493 4.928327 5.058101 6.882572 17 C 7.130310 6.977172 6.010316 6.192204 7.808752 18 C 7.467328 7.566075 6.733182 7.096219 8.477336 19 C 7.039822 7.308804 6.526902 7.034471 8.308941 20 C 6.205684 6.413023 5.546698 6.060647 7.445371 21 H 6.168127 6.519069 5.740392 6.352743 7.589523 22 H 7.587921 8.016957 7.344823 7.937813 9.039236 23 H 8.281865 8.428999 7.667105 8.032716 9.310930 24 H 7.734969 7.469336 6.509371 6.566477 8.203341 25 H 6.343366 5.830022 4.623554 4.526798 6.569812 26 O 5.293712 5.338967 4.382000 4.858303 6.351762 27 H 5.374774 5.323446 4.365839 4.763480 6.274278 28 H 6.234108 5.836481 4.557011 4.585925 6.701943 11 12 13 14 15 11 H 0.000000 12 H 2.483624 0.000000 13 H 4.295639 2.471955 0.000000 14 O 6.062413 5.756461 4.004861 0.000000 15 C 6.806271 5.342944 3.015837 3.250464 0.000000 16 C 7.311212 6.157795 4.067931 3.293001 1.401801 17 C 8.052279 6.803030 4.915724 4.621673 2.425652 18 C 8.321391 6.736986 4.942082 5.631229 2.805915 19 C 7.886218 6.005997 4.122038 5.605118 2.423080 20 C 7.127118 5.262102 3.059409 4.572605 1.398482 21 H 7.049521 4.978867 2.803986 4.992637 2.149770 22 H 8.355768 6.289351 4.620995 6.605420 3.404288 23 H 9.074312 7.492017 5.881028 6.643177 3.892660 24 H 8.631335 7.598227 5.841998 5.068060 3.407084 25 H 7.368451 6.548028 4.538540 2.652177 2.156393 26 O 6.284845 4.696502 2.342455 3.502041 2.403023 27 H 6.352306 4.977453 2.864425 3.529935 3.240703 28 H 7.312087 6.184512 3.822604 2.403999 2.144215 16 17 18 19 20 16 C 0.000000 17 C 1.393841 0.000000 18 C 2.419589 1.396837 0.000000 19 C 2.786181 2.411907 1.394734 0.000000 20 C 2.416096 2.790317 2.422476 1.396815 0.000000 21 H 3.397383 3.874324 3.405633 2.158065 1.084078 22 H 3.873197 3.399327 2.155637 1.087039 2.151454 23 H 3.404764 2.158625 1.086745 2.157253 3.407756 24 H 2.149545 1.086803 2.158256 3.399354 3.877099 25 H 1.086574 2.153948 3.403913 3.872751 3.400223 26 O 3.711092 4.826604 4.993793 4.116017 2.719916 27 H 4.448717 5.656958 5.922224 5.079003 3.682510 28 H 2.820712 4.127597 4.780957 4.412556 3.222655 21 22 23 24 25 21 H 0.000000 22 H 2.480368 0.000000 23 H 4.304478 2.487159 0.000000 24 H 4.961085 4.301211 2.489759 0.000000 25 H 4.293688 4.959763 4.301843 2.474550 0.000000 26 O 2.325317 4.726511 6.048878 5.802228 4.092116 27 H 3.251744 5.682339 6.986994 6.583862 4.653811 28 H 3.457368 5.303733 5.844826 4.877372 2.769256 26 27 28 26 O 0.000000 27 H 0.969304 0.000000 28 H 2.077938 2.292130 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654165 1.089901 1.110200 2 6 0 0.581513 1.367710 0.217208 3 6 0 1.651026 0.343799 0.008403 4 6 0 1.575538 -0.974047 0.490316 5 6 0 2.606335 -1.874960 0.224176 6 6 0 3.721512 -1.472519 -0.512682 7 6 0 3.805702 -0.161832 -0.992962 8 6 0 2.776618 0.737420 -0.736991 9 1 0 2.815923 1.756254 -1.108144 10 1 0 4.671916 0.153628 -1.568246 11 1 0 4.523660 -2.177943 -0.713790 12 1 0 2.538165 -2.893945 0.595233 13 1 0 0.719510 -1.289201 1.072575 14 8 0 0.639040 2.460631 -0.331418 15 6 0 -1.718822 0.324193 0.333136 16 6 0 -2.148149 0.805632 -0.911428 17 6 0 -3.136592 0.130423 -1.625477 18 6 0 -3.709235 -1.032764 -1.105642 19 6 0 -3.288345 -1.511199 0.135017 20 6 0 -2.298400 -0.837135 0.853865 21 1 0 -1.980597 -1.202592 1.823745 22 1 0 -3.732536 -2.411996 0.550845 23 1 0 -4.479644 -1.559096 -1.662829 24 1 0 -3.459607 0.514486 -2.589479 25 1 0 -1.705771 1.710877 -1.318218 26 8 0 -0.353374 0.385874 2.309564 27 1 0 0.261279 0.928775 2.826295 28 1 0 -1.044852 2.090983 1.344015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9316049 0.3373817 0.3175844 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.4367919474 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000491 -0.000048 -0.000084 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.148985786 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0095 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 0.000002731 0.000001355 -0.000004753 2 6 0.000006359 -0.000002023 0.000004163 3 6 -0.000004004 0.000003804 0.000000415 4 6 0.000003730 -0.000001201 0.000000137 5 6 -0.000000496 0.000001321 -0.000001285 6 6 -0.000000489 0.000001323 0.000001364 7 6 0.000000749 0.000000426 0.000000091 8 6 0.000000607 0.000000269 0.000000775 9 1 -0.000000152 -0.000000201 -0.000000763 10 1 -0.000000208 0.000001374 0.000000060 11 1 0.000000300 0.000001669 0.000000322 12 1 0.000000630 0.000001554 0.000001129 13 1 0.000000303 0.000000334 0.000001464 14 8 -0.000003908 -0.000000190 -0.000001940 15 6 -0.000000555 -0.000003500 0.000003632 16 6 -0.000000201 -0.000002386 0.000000170 17 6 0.000001153 -0.000000087 -0.000001876 18 6 -0.000000849 0.000001569 -0.000001130 19 6 -0.000001224 -0.000002573 0.000000080 20 6 0.000001587 0.000003282 -0.000001049 21 1 -0.000000265 -0.000000097 -0.000000632 22 1 -0.000000170 -0.000000426 -0.000000073 23 1 -0.000001079 -0.000000412 -0.000000074 24 1 -0.000001693 -0.000000764 -0.000000882 25 1 -0.000001078 -0.000000532 -0.000000907 26 8 -0.000003816 -0.000000432 -0.000001152 27 1 0.000001420 -0.000000664 0.000001685 28 1 0.000000619 -0.000002791 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007245 RMS 0.000001280 Search for a local minimum. Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= -7.76D-08 DEPred=-1.16D-08 R= 6.71D+00 Trust test= 6.71D+00 RLast= 2.69D-03 DXMaxT set to 1.10D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 ITU= -1 0 0 Eigenvalues --- 0.00169 0.00232 0.00452 0.01095 0.01570 Eigenvalues --- 0.01734 0.02000 0.02071 0.02111 0.02118 Eigenvalues --- 0.02130 0.02133 0.02140 0.02143 0.02147 Eigenvalues --- 0.02150 0.02151 0.02161 0.02171 0.02176 Eigenvalues --- 0.02185 0.02393 0.03567 0.06762 0.06978 Eigenvalues --- 0.07736 0.14792 0.15716 0.15924 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16015 Eigenvalues --- 0.16075 0.16274 0.16889 0.20461 0.21729 Eigenvalues --- 0.21974 0.22007 0.22029 0.22703 0.23726 Eigenvalues --- 0.24260 0.25907 0.26515 0.28593 0.31350 Eigenvalues --- 0.33377 0.34209 0.35068 0.35171 0.35173 Eigenvalues --- 0.35183 0.35204 0.35216 0.35220 0.35252 Eigenvalues --- 0.35406 0.36432 0.40474 0.41255 0.41803 Eigenvalues --- 0.42303 0.42555 0.44246 0.45527 0.45690 Eigenvalues --- 0.46221 0.46252 0.46464 0.46707 0.46873 Eigenvalues --- 0.49616 0.53264 0.87884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.24288944D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05815 -0.06717 -0.00593 0.01728 -0.00233 Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92847 0.00000 0.00001 0.00000 0.00001 2.92848 R2 2.88060 0.00000 -0.00001 0.00000 -0.00001 2.88059 R3 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R4 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 R5 2.82566 0.00000 0.00000 0.00000 -0.00001 2.82566 R6 2.31349 0.00000 0.00000 0.00000 0.00000 2.31349 R7 2.65549 0.00000 0.00000 0.00000 0.00001 2.65550 R8 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R9 2.63548 0.00000 0.00000 0.00000 0.00000 2.63548 R10 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 R11 2.63787 0.00000 0.00000 0.00000 0.00000 2.63787 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R14 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R15 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R18 2.64902 0.00000 0.00000 0.00000 0.00000 2.64902 R19 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R20 2.63398 0.00000 0.00000 0.00000 0.00000 2.63398 R21 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R22 2.63964 0.00000 0.00000 0.00000 0.00000 2.63964 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R25 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R26 2.63960 0.00000 0.00000 0.00000 0.00000 2.63960 R27 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R28 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R29 1.83172 0.00000 0.00000 0.00000 0.00000 1.83172 A1 1.93180 0.00000 -0.00002 0.00000 -0.00002 1.93178 A2 1.98871 0.00000 0.00001 0.00000 0.00001 1.98873 A3 1.81584 0.00000 0.00000 -0.00002 -0.00002 1.81582 A4 1.90582 0.00000 0.00000 0.00001 0.00001 1.90584 A5 1.89390 0.00000 0.00001 0.00001 0.00002 1.89392 A6 1.92440 0.00000 0.00000 -0.00001 -0.00001 1.92439 A7 2.12709 0.00001 0.00001 0.00001 0.00002 2.12711 A8 2.04400 -0.00001 -0.00001 -0.00002 -0.00002 2.04398 A9 2.11194 0.00000 0.00000 0.00001 0.00001 2.11195 A10 2.16021 0.00000 0.00000 0.00000 0.00000 2.16021 A11 2.04301 0.00000 0.00000 0.00000 0.00000 2.04302 A12 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A13 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A14 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A15 2.09347 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A17 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A18 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A19 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A20 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A21 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A22 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A23 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A24 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A25 2.10479 0.00000 0.00000 0.00000 0.00000 2.10479 A26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 A27 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A28 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A29 2.11388 0.00000 0.00000 0.00001 0.00001 2.11389 A30 2.08158 0.00000 0.00000 -0.00001 -0.00001 2.08157 A31 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A32 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A33 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A34 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A35 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A36 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A37 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08630 A38 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A39 2.09887 0.00000 0.00000 0.00001 0.00001 2.09887 A40 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A41 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A42 2.08590 0.00000 0.00000 0.00000 0.00000 2.08590 A43 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A44 2.08470 0.00000 0.00000 0.00000 0.00000 2.08470 A45 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A46 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 D1 -1.44192 0.00000 0.00001 0.00000 0.00001 -1.44191 D2 1.68130 0.00000 0.00002 -0.00001 0.00001 1.68131 D3 0.71388 0.00000 0.00001 0.00002 0.00002 0.71390 D4 -2.44608 0.00000 0.00001 0.00001 0.00002 -2.44606 D5 2.81013 0.00000 0.00001 -0.00001 0.00000 2.81013 D6 -0.34983 0.00000 0.00002 -0.00002 0.00000 -0.34983 D7 -0.90343 0.00000 -0.00005 0.00001 -0.00003 -0.90347 D8 2.26328 0.00000 -0.00006 0.00004 -0.00002 2.26326 D9 -3.10629 0.00000 -0.00005 0.00000 -0.00005 -3.10633 D10 0.06043 0.00000 -0.00006 0.00002 -0.00004 0.06039 D11 1.07875 0.00000 -0.00005 0.00000 -0.00005 1.07869 D12 -2.03772 0.00000 -0.00007 0.00003 -0.00004 -2.03777 D13 1.06287 0.00000 -0.00007 -0.00005 -0.00012 1.06275 D14 -3.05050 0.00000 -0.00009 -0.00003 -0.00012 -3.05062 D15 -0.97119 0.00000 -0.00008 -0.00002 -0.00010 -0.97128 D16 0.10420 0.00000 -0.00002 -0.00004 -0.00006 0.10415 D17 -3.05860 0.00000 -0.00002 -0.00001 -0.00003 -3.05863 D18 -3.01831 0.00000 -0.00002 -0.00003 -0.00005 -3.01837 D19 0.10206 0.00000 -0.00002 -0.00001 -0.00003 0.10204 D20 3.11620 0.00000 0.00001 0.00000 0.00001 3.11621 D21 -0.03071 0.00000 0.00001 0.00001 0.00002 -0.03068 D22 -0.00376 0.00000 0.00001 -0.00002 -0.00001 -0.00378 D23 3.13252 0.00000 0.00001 -0.00001 0.00000 3.13252 D24 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D25 0.01229 0.00000 0.00000 -0.00001 -0.00001 0.01228 D26 -0.00310 0.00000 0.00000 0.00001 0.00001 -0.00309 D27 3.13368 0.00000 0.00000 0.00002 0.00002 3.13370 D28 0.00785 0.00000 -0.00001 0.00002 0.00001 0.00786 D29 -3.13540 0.00000 -0.00001 0.00002 0.00001 -3.13539 D30 -3.12844 0.00000 -0.00001 0.00001 0.00000 -3.12844 D31 0.01150 0.00000 -0.00001 0.00001 0.00000 0.01150 D32 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00508 D33 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D34 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D35 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D36 -0.00179 0.00000 0.00000 -0.00001 0.00000 -0.00180 D37 -3.13981 0.00000 0.00001 0.00000 0.00000 -3.13981 D38 3.13884 0.00000 0.00000 -0.00001 0.00000 3.13883 D39 0.00082 0.00000 0.00001 -0.00001 0.00000 0.00082 D40 0.00588 0.00000 0.00000 0.00000 0.00000 0.00587 D41 -3.13076 0.00000 0.00000 0.00000 -0.00001 -3.13077 D42 -3.13928 0.00000 -0.00001 0.00000 -0.00001 -3.13929 D43 0.00726 0.00000 -0.00001 -0.00001 -0.00001 0.00725 D44 -3.12297 0.00000 -0.00001 0.00001 0.00000 -3.12297 D45 0.01813 0.00000 -0.00001 0.00000 -0.00001 0.01812 D46 -0.00604 0.00000 0.00000 -0.00001 -0.00001 -0.00605 D47 3.13507 0.00000 0.00000 -0.00003 -0.00002 3.13505 D48 3.12298 0.00000 0.00001 -0.00002 -0.00001 3.12297 D49 -0.00694 0.00000 0.00001 0.00000 0.00001 -0.00692 D50 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D51 -3.12349 0.00000 0.00000 0.00002 0.00003 -3.12347 D52 0.00089 0.00000 0.00000 0.00001 0.00001 0.00089 D53 -3.14098 0.00000 0.00000 -0.00001 -0.00001 -3.14099 D54 -3.14022 0.00000 0.00000 0.00002 0.00002 -3.14020 D55 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D56 0.00390 0.00000 0.00000 0.00000 0.00001 0.00390 D57 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D58 -3.13742 0.00000 0.00000 0.00002 0.00002 -3.13740 D59 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D60 -0.00350 0.00000 0.00000 -0.00001 -0.00001 -0.00352 D61 3.13470 0.00000 0.00000 -0.00001 -0.00001 3.13469 D62 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D63 -0.00334 0.00000 -0.00001 0.00000 -0.00001 -0.00335 D64 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00168 D65 3.12812 0.00000 0.00000 -0.00001 -0.00001 3.12811 D66 -3.13991 0.00000 0.00000 0.00000 0.00001 -3.13991 D67 -0.01010 0.00000 0.00000 -0.00002 -0.00002 -0.01012 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.450699D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5497 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5243 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4229 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4953 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2242 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4062 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3984 -DE/DX = 0.0 ! ! R14 R(6,11) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.085 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4018 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3985 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3938 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0866 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3968 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3968 -DE/DX = 0.0 ! ! R27 R(19,22) 1.087 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0841 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9693 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.6841 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.945 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.0398 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.1955 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.5124 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.2601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8734 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.1126 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0055 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7707 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.056 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1623 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0441 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.008 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.9473 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3294 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6209 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0497 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9733 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0079 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0188 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8934 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1257 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9805 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5957 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2382 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.1654 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6025 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.1164 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.2657 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3742 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5921 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.0337 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2295 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6028 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1676 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5365 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.207 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2562 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.4054 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0808 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5135 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.1873 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.4445 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.3648 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.8347 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -82.6161 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 96.3316 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 40.9022 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -140.1501 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.0087 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -20.0437 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -51.7629 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 129.6765 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -177.9771 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 3.4623 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.8076 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -116.753 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 60.8979 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -174.7808 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -55.6448 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 5.9705 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -175.245 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -172.9367 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 5.8478 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.5449 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.7594 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.2155 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.4802 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.0204 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.7039 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1775 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.5469 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4496 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.645 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.2462 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.6592 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2906 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7645 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8044 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.1405 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1028 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8981 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8421 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0468 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.3367 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.3795 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.8676 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.4162 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.9333 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0389 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3458 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.6263 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.9336 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.3976 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.3682 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -178.963 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0507 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.9648 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.9213 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0632 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.2234 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.98 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7611 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0356 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2007 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6052 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9972 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1913 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0967 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.2282 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9037 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.5788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352964 -0.038863 -0.071843 2 6 0 0.238563 0.194235 1.455929 3 6 0 1.408561 0.021254 2.370825 4 6 0 2.715488 -0.241629 1.926425 5 6 0 3.755890 -0.359122 2.847715 6 6 0 3.505478 -0.226125 4.214516 7 6 0 2.207039 0.032249 4.665021 8 6 0 1.168163 0.158265 3.749572 9 1 0 0.154844 0.368519 4.075610 10 1 0 2.009594 0.137881 5.728342 11 1 0 4.319618 -0.322475 4.928240 12 1 0 4.764841 -0.556723 2.496102 13 1 0 2.914483 -0.357960 0.869071 14 8 0 -0.851668 0.547726 1.886298 15 6 0 0.913199 1.197933 -0.764738 16 6 0 0.324354 2.448569 -0.531889 17 6 0 0.809540 3.586551 -1.174060 18 6 0 1.887510 3.490007 -2.057130 19 6 0 2.471925 2.246225 -2.295350 20 6 0 1.988284 1.103414 -1.654126 21 1 0 2.434946 0.135094 -1.849252 22 1 0 3.307111 2.159914 -2.985763 23 1 0 2.265711 4.377554 -2.557369 24 1 0 0.343919 4.549966 -0.983873 25 1 0 -0.515167 2.527125 0.153441 26 8 0 1.139716 -1.170298 -0.426076 27 1 0 0.719298 -1.955631 -0.043911 28 1 0 -0.687436 -0.181060 -0.398676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549681 0.000000 3 C 2.661678 1.495276 0.000000 4 C 3.100921 2.558613 1.405225 0.000000 5 C 4.495142 3.822939 2.425297 1.394638 0.000000 6 C 5.324123 4.296421 2.803115 2.420678 1.395901 7 C 5.087291 3.768209 2.429202 2.798828 2.419651 8 C 3.912368 2.475125 1.406238 2.424457 2.788793 9 H 4.172120 2.626806 2.144456 3.398260 3.873592 10 H 6.034717 4.625282 3.412882 3.885471 3.405080 11 H 6.388710 5.383209 3.890086 3.404506 2.155856 12 H 5.131003 4.704582 3.407986 2.150271 1.086582 13 H 2.747458 2.794615 2.160294 1.082188 2.150117 14 O 2.372666 1.224245 2.370775 3.653669 4.793359 15 C 1.524346 2.528617 3.385515 3.544424 4.853363 16 C 2.529778 3.006793 3.936129 4.358669 5.574970 17 C 3.816671 4.330204 5.063238 5.282102 6.357986 18 C 4.330025 5.091436 5.645213 5.520812 6.508774 19 C 3.828264 4.823968 5.277730 4.906335 5.906566 20 C 2.546112 3.682469 4.208014 3.893368 5.052724 21 H 2.743008 3.968856 4.344592 3.804781 4.904145 22 H 4.696013 5.745303 6.072182 5.499729 6.369962 23 H 5.416749 6.141339 6.633186 6.453181 7.339732 24 H 4.678593 4.993609 5.735564 6.087163 7.100828 25 H 2.718216 2.776141 3.859652 4.609403 5.816482 26 O 1.422886 2.493185 3.052004 2.979891 4.268499 27 H 1.951661 2.665061 3.195952 3.287067 4.486785 28 H 1.099760 2.106628 3.479119 4.121851 5.505807 6 7 8 9 10 6 C 0.000000 7 C 1.398448 0.000000 8 C 2.413911 1.390391 0.000000 9 H 3.405825 2.161477 1.085045 0.000000 10 H 2.159129 1.086644 2.150338 2.494958 0.000000 11 H 1.086972 2.158264 3.398828 4.306947 2.487630 12 H 2.155977 3.404916 3.875369 4.960140 4.303631 13 H 3.399803 3.880976 3.407845 4.292467 4.967615 14 O 5.000416 4.164457 2.775462 2.416251 4.807920 15 C 5.791443 5.702203 4.639494 4.969104 6.669773 16 C 6.308874 6.032493 4.928327 5.058101 6.882572 17 C 7.130310 6.977172 6.010316 6.192204 7.808752 18 C 7.467328 7.566075 6.733182 7.096219 8.477336 19 C 7.039822 7.308804 6.526902 7.034471 8.308941 20 C 6.205684 6.413023 5.546698 6.060647 7.445371 21 H 6.168127 6.519069 5.740392 6.352743 7.589523 22 H 7.587921 8.016957 7.344823 7.937813 9.039236 23 H 8.281865 8.428999 7.667105 8.032716 9.310930 24 H 7.734969 7.469336 6.509371 6.566477 8.203341 25 H 6.343366 5.830022 4.623554 4.526798 6.569812 26 O 5.293712 5.338967 4.382000 4.858303 6.351762 27 H 5.374774 5.323446 4.365839 4.763480 6.274278 28 H 6.234108 5.836481 4.557011 4.585925 6.701943 11 12 13 14 15 11 H 0.000000 12 H 2.483624 0.000000 13 H 4.295639 2.471955 0.000000 14 O 6.062413 5.756461 4.004861 0.000000 15 C 6.806271 5.342944 3.015837 3.250464 0.000000 16 C 7.311212 6.157795 4.067931 3.293001 1.401801 17 C 8.052279 6.803030 4.915724 4.621673 2.425652 18 C 8.321391 6.736986 4.942082 5.631229 2.805915 19 C 7.886218 6.005997 4.122038 5.605118 2.423080 20 C 7.127118 5.262102 3.059409 4.572605 1.398482 21 H 7.049521 4.978867 2.803986 4.992637 2.149770 22 H 8.355768 6.289351 4.620995 6.605420 3.404288 23 H 9.074312 7.492017 5.881028 6.643177 3.892660 24 H 8.631335 7.598227 5.841998 5.068060 3.407084 25 H 7.368451 6.548028 4.538540 2.652177 2.156393 26 O 6.284845 4.696502 2.342455 3.502041 2.403023 27 H 6.352306 4.977453 2.864425 3.529935 3.240703 28 H 7.312087 6.184512 3.822604 2.403999 2.144215 16 17 18 19 20 16 C 0.000000 17 C 1.393841 0.000000 18 C 2.419589 1.396837 0.000000 19 C 2.786181 2.411907 1.394734 0.000000 20 C 2.416096 2.790317 2.422476 1.396815 0.000000 21 H 3.397383 3.874324 3.405633 2.158065 1.084078 22 H 3.873197 3.399327 2.155637 1.087039 2.151454 23 H 3.404764 2.158625 1.086745 2.157253 3.407756 24 H 2.149545 1.086803 2.158256 3.399354 3.877099 25 H 1.086574 2.153948 3.403913 3.872751 3.400223 26 O 3.711092 4.826604 4.993793 4.116017 2.719916 27 H 4.448717 5.656958 5.922224 5.079003 3.682510 28 H 2.820712 4.127597 4.780957 4.412556 3.222655 21 22 23 24 25 21 H 0.000000 22 H 2.480368 0.000000 23 H 4.304478 2.487159 0.000000 24 H 4.961085 4.301211 2.489759 0.000000 25 H 4.293688 4.959763 4.301843 2.474550 0.000000 26 O 2.325317 4.726511 6.048878 5.802228 4.092116 27 H 3.251744 5.682339 6.986994 6.583862 4.653811 28 H 3.457368 5.303733 5.844826 4.877372 2.769256 26 27 28 26 O 0.000000 27 H 0.969304 0.000000 28 H 2.077938 2.292130 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654165 1.089901 1.110200 2 6 0 0.581513 1.367710 0.217208 3 6 0 1.651026 0.343799 0.008403 4 6 0 1.575538 -0.974047 0.490316 5 6 0 2.606335 -1.874960 0.224176 6 6 0 3.721512 -1.472519 -0.512682 7 6 0 3.805702 -0.161832 -0.992962 8 6 0 2.776618 0.737420 -0.736991 9 1 0 2.815923 1.756254 -1.108144 10 1 0 4.671916 0.153628 -1.568246 11 1 0 4.523660 -2.177943 -0.713790 12 1 0 2.538165 -2.893945 0.595233 13 1 0 0.719510 -1.289201 1.072575 14 8 0 0.639040 2.460631 -0.331418 15 6 0 -1.718822 0.324193 0.333136 16 6 0 -2.148149 0.805632 -0.911428 17 6 0 -3.136592 0.130423 -1.625477 18 6 0 -3.709235 -1.032764 -1.105642 19 6 0 -3.288345 -1.511199 0.135017 20 6 0 -2.298400 -0.837135 0.853865 21 1 0 -1.980597 -1.202592 1.823745 22 1 0 -3.732536 -2.411996 0.550845 23 1 0 -4.479644 -1.559096 -1.662829 24 1 0 -3.459607 0.514486 -2.589479 25 1 0 -1.705771 1.710877 -1.318218 26 8 0 -0.353374 0.385874 2.309564 27 1 0 0.261279 0.928775 2.826295 28 1 0 -1.044852 2.090983 1.344015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9316049 0.3373817 0.3175844 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16617 -19.14187 -10.27714 -10.25234 -10.20265 Alpha occ. eigenvalues -- -10.20250 -10.19970 -10.19861 -10.19725 -10.19693 Alpha occ. eigenvalues -- -10.19657 -10.18818 -10.18798 -10.18711 -10.18644 Alpha occ. eigenvalues -- -10.18527 -1.04771 -1.03284 -0.86046 -0.85254 Alpha occ. eigenvalues -- -0.77542 -0.75998 -0.75109 -0.74116 -0.69532 Alpha occ. eigenvalues -- -0.63435 -0.61053 -0.60640 -0.58569 -0.55814 Alpha occ. eigenvalues -- -0.53873 -0.51181 -0.49947 -0.47496 -0.45841 Alpha occ. eigenvalues -- -0.45509 -0.44067 -0.43513 -0.42969 -0.42619 Alpha occ. eigenvalues -- -0.42279 -0.41640 -0.39373 -0.37180 -0.36234 Alpha occ. eigenvalues -- -0.35830 -0.35567 -0.34876 -0.34186 -0.33833 Alpha occ. eigenvalues -- -0.30027 -0.26209 -0.25674 -0.25335 -0.24705 Alpha occ. eigenvalues -- -0.23314 Alpha virt. eigenvalues -- -0.06130 -0.00711 0.00006 0.00326 0.03416 Alpha virt. eigenvalues -- 0.07130 0.09653 0.10234 0.13548 0.14538 Alpha virt. eigenvalues -- 0.15058 0.15730 0.16082 0.16700 0.16827 Alpha virt. eigenvalues -- 0.17700 0.18543 0.19177 0.21344 0.22140 Alpha virt. eigenvalues -- 0.24825 0.25538 0.27388 0.29257 0.30242 Alpha virt. eigenvalues -- 0.30356 0.30833 0.33124 0.33771 0.34799 Alpha virt. eigenvalues -- 0.37324 0.39554 0.47229 0.48581 0.50927 Alpha virt. eigenvalues -- 0.52021 0.53067 0.53333 0.54071 0.54986 Alpha virt. eigenvalues -- 0.55210 0.55920 0.56473 0.57073 0.58180 Alpha virt. eigenvalues -- 0.58581 0.58834 0.59787 0.60448 0.60738 Alpha virt. eigenvalues -- 0.61154 0.61470 0.62137 0.62797 0.63229 Alpha virt. eigenvalues -- 0.63935 0.65801 0.66990 0.67705 0.68733 Alpha virt. eigenvalues -- 0.69675 0.72294 0.75577 0.75843 0.78018 Alpha virt. eigenvalues -- 0.79144 0.80787 0.82071 0.83107 0.83165 Alpha virt. eigenvalues -- 0.84197 0.84360 0.84855 0.87351 0.87734 Alpha virt. eigenvalues -- 0.89076 0.89861 0.91434 0.92149 0.92406 Alpha virt. eigenvalues -- 0.93721 0.94405 0.95205 0.96142 0.99902 Alpha virt. eigenvalues -- 1.01180 1.02616 1.04818 1.06898 1.07350 Alpha virt. eigenvalues -- 1.08338 1.09951 1.12511 1.13701 1.15493 Alpha virt. eigenvalues -- 1.17664 1.17840 1.19255 1.21680 1.22864 Alpha virt. eigenvalues -- 1.24657 1.26398 1.29859 1.34223 1.34432 Alpha virt. eigenvalues -- 1.38890 1.40664 1.41980 1.43012 1.44026 Alpha virt. eigenvalues -- 1.44669 1.45706 1.47261 1.47445 1.48451 Alpha virt. eigenvalues -- 1.48981 1.50157 1.50495 1.51786 1.53044 Alpha virt. eigenvalues -- 1.60822 1.65565 1.68203 1.70121 1.70963 Alpha virt. eigenvalues -- 1.76617 1.79271 1.79950 1.80780 1.81608 Alpha virt. eigenvalues -- 1.83744 1.87670 1.89374 1.90356 1.91158 Alpha virt. eigenvalues -- 1.91831 1.95335 1.96634 1.97118 1.97839 Alpha virt. eigenvalues -- 1.99187 2.00977 2.04125 2.05451 2.06233 Alpha virt. eigenvalues -- 2.08554 2.11435 2.13661 2.13980 2.15039 Alpha virt. eigenvalues -- 2.15592 2.16197 2.17644 2.18434 2.20562 Alpha virt. eigenvalues -- 2.25689 2.28003 2.29497 2.30327 2.31285 Alpha virt. eigenvalues -- 2.31987 2.32474 2.36443 2.38479 2.41798 Alpha virt. eigenvalues -- 2.44534 2.50205 2.55678 2.58147 2.59388 Alpha virt. eigenvalues -- 2.59940 2.60281 2.62733 2.63916 2.66255 Alpha virt. eigenvalues -- 2.67831 2.71863 2.74055 2.74651 2.74863 Alpha virt. eigenvalues -- 2.75804 2.76540 2.81178 2.85676 2.89256 Alpha virt. eigenvalues -- 2.92807 2.99231 3.04336 3.08115 3.15314 Alpha virt. eigenvalues -- 3.41152 3.41981 3.89800 4.05117 4.08150 Alpha virt. eigenvalues -- 4.09640 4.11364 4.12188 4.14874 4.16123 Alpha virt. eigenvalues -- 4.27160 4.32606 4.34502 4.37645 4.43363 Alpha virt. eigenvalues -- 4.61521 4.70737 4.73616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166170 0.277858 -0.078325 -0.006266 -0.000414 -0.000010 2 C 0.277858 4.775308 0.299832 -0.039959 0.005091 0.000283 3 C -0.078325 0.299832 4.933173 0.513138 -0.012614 -0.035353 4 C -0.006266 -0.039959 0.513138 5.027149 0.505745 -0.034821 5 C -0.000414 0.005091 -0.012614 0.505745 4.890399 0.544336 6 C -0.000010 0.000283 -0.035353 -0.034821 0.544336 4.855708 7 C -0.000096 0.006593 -0.019093 -0.041338 -0.026362 0.533886 8 C 0.008476 -0.037436 0.485487 -0.075286 -0.043894 -0.030190 9 H 0.000563 -0.012954 -0.042804 0.006381 0.000146 0.004464 10 H 0.000001 -0.000157 0.003517 0.000717 0.004551 -0.043405 11 H 0.000000 0.000007 0.000527 0.004766 -0.042440 0.359934 12 H 0.000012 -0.000144 0.003263 -0.038110 0.359376 -0.043201 13 H 0.003333 -0.012822 -0.031323 0.345622 -0.043801 0.004504 14 O -0.067945 0.488799 -0.084370 0.003931 -0.000065 -0.000012 15 C 0.319053 -0.044322 0.000244 -0.000760 0.000021 0.000001 16 C -0.071876 0.000173 0.000860 -0.000046 0.000016 0.000001 17 C 0.005782 0.000209 -0.000032 -0.000004 0.000000 0.000000 18 C 0.000345 -0.000003 0.000000 0.000006 0.000000 0.000000 19 C 0.006686 -0.000005 -0.000042 -0.000023 0.000001 0.000000 20 C -0.044951 -0.000036 0.000959 -0.001826 -0.000008 0.000001 21 H -0.014333 0.000350 -0.000010 -0.000439 -0.000002 0.000000 22 H -0.000180 0.000000 0.000000 -0.000001 0.000000 0.000000 23 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000183 0.000004 0.000000 0.000000 0.000000 0.000000 25 H -0.011452 0.002895 0.000726 -0.000070 0.000001 0.000000 26 O 0.177915 -0.025735 -0.005650 -0.003748 0.000481 0.000001 27 H -0.026089 -0.001500 0.001054 0.000977 -0.000027 -0.000002 28 H 0.349985 -0.054735 0.007312 0.000039 0.000006 0.000000 7 8 9 10 11 12 1 C -0.000096 0.008476 0.000563 0.000001 0.000000 0.000012 2 C 0.006593 -0.037436 -0.012954 -0.000157 0.000007 -0.000144 3 C -0.019093 0.485487 -0.042804 0.003517 0.000527 0.003263 4 C -0.041338 -0.075286 0.006381 0.000717 0.004766 -0.038110 5 C -0.026362 -0.043894 0.000146 0.004551 -0.042440 0.359376 6 C 0.533886 -0.030190 0.004464 -0.043405 0.359934 -0.043201 7 C 4.905269 0.495316 -0.043589 0.360973 -0.042989 0.004548 8 C 0.495316 5.027182 0.354124 -0.040374 0.004548 0.000783 9 H -0.043589 0.354124 0.558706 -0.004738 -0.000152 0.000017 10 H 0.360973 -0.040374 -0.004738 0.587142 -0.005386 -0.000174 11 H -0.042989 0.004548 -0.000152 -0.005386 0.589495 -0.005441 12 H 0.004548 0.000783 0.000017 -0.000174 -0.005441 0.587284 13 H 0.000176 0.006147 -0.000131 0.000014 -0.000151 -0.004953 14 O 0.001087 -0.002574 0.017741 0.000003 0.000000 0.000000 15 C -0.000002 0.000029 -0.000004 0.000000 0.000000 -0.000003 16 C 0.000000 -0.000145 -0.000013 0.000000 0.000000 0.000000 17 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000022 0.000001 0.000000 0.000000 -0.000002 21 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000001 -0.000022 -0.000002 0.000000 0.000000 0.000000 26 O -0.000003 -0.000236 -0.000014 0.000000 0.000000 -0.000006 27 H 0.000000 -0.000054 -0.000008 0.000000 0.000000 -0.000001 28 H -0.000001 -0.000184 -0.000011 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003333 -0.067945 0.319053 -0.071876 0.005782 0.000345 2 C -0.012822 0.488799 -0.044322 0.000173 0.000209 -0.000003 3 C -0.031323 -0.084370 0.000244 0.000860 -0.000032 0.000000 4 C 0.345622 0.003931 -0.000760 -0.000046 -0.000004 0.000006 5 C -0.043801 -0.000065 0.000021 0.000016 0.000000 0.000000 6 C 0.004504 -0.000012 0.000001 0.000001 0.000000 0.000000 7 C 0.000176 0.001087 -0.000002 0.000000 0.000000 0.000000 8 C 0.006147 -0.002574 0.000029 -0.000145 -0.000004 0.000000 9 H -0.000131 0.017741 -0.000004 -0.000013 0.000000 0.000000 10 H 0.000014 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000151 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004953 0.000000 -0.000003 0.000000 0.000000 0.000000 13 H 0.546533 -0.000011 -0.001048 -0.000080 -0.000025 -0.000010 14 O -0.000011 8.104300 -0.007843 0.001777 0.000205 0.000000 15 C -0.001048 -0.007843 4.775031 0.526124 -0.019567 -0.035485 16 C -0.000080 0.001777 0.526124 5.012229 0.519708 -0.035962 17 C -0.000025 0.000205 -0.019567 0.519708 4.871853 0.546729 18 C -0.000010 0.000000 -0.035485 -0.035962 0.546729 4.853319 19 C 0.000025 0.000001 -0.016537 -0.047234 -0.024551 0.547999 20 C 0.004149 -0.000236 0.537908 -0.056547 -0.045821 -0.034187 21 H 0.001406 -0.000005 -0.037480 0.006236 0.000230 0.004506 22 H 0.000003 0.000000 0.003605 0.000851 0.004644 -0.043359 23 H 0.000000 0.000000 0.000691 0.004757 -0.043197 0.359594 24 H 0.000000 -0.000001 0.003589 -0.039363 0.357486 -0.043130 25 H -0.000005 0.009129 -0.042471 0.350754 -0.040400 0.004521 26 O 0.013345 0.001975 -0.033039 0.003444 -0.000047 -0.000003 27 H -0.001085 0.000274 0.006778 -0.000142 0.000004 0.000000 28 H 0.000393 0.007192 -0.036561 -0.002917 -0.000058 0.000035 19 20 21 22 23 24 1 C 0.006686 -0.044951 -0.014333 -0.000180 0.000010 -0.000183 2 C -0.000005 -0.000036 0.000350 0.000000 0.000000 0.000004 3 C -0.000042 0.000959 -0.000010 0.000000 0.000000 0.000000 4 C -0.000023 -0.001826 -0.000439 -0.000001 0.000000 0.000000 5 C 0.000001 -0.000008 -0.000002 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000022 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.000025 0.004149 0.001406 0.000003 0.000000 0.000000 14 O 0.000001 -0.000236 -0.000005 0.000000 0.000000 -0.000001 15 C -0.016537 0.537908 -0.037480 0.003605 0.000691 0.003589 16 C -0.047234 -0.056547 0.006236 0.000851 0.004757 -0.039363 17 C -0.024551 -0.045821 0.000230 0.004644 -0.043197 0.357486 18 C 0.547999 -0.034187 0.004506 -0.043359 0.359594 -0.043130 19 C 4.889771 0.504359 -0.048311 0.358154 -0.043219 0.004548 20 C 0.504359 4.987888 0.358239 -0.041002 0.004521 0.000916 21 H -0.048311 0.358239 0.569165 -0.005012 -0.000161 0.000016 22 H 0.358154 -0.041002 -0.005012 0.598527 -0.005610 -0.000187 23 H -0.043219 0.004521 -0.000161 -0.005610 0.599288 -0.005517 24 H 0.004548 0.000916 0.000016 -0.000187 -0.005517 0.594911 25 H 0.000283 0.005659 -0.000151 0.000016 -0.000167 -0.005126 26 O 0.000389 -0.005938 0.012210 0.000000 0.000000 0.000000 27 H -0.000005 0.000090 -0.000449 0.000000 0.000000 0.000000 28 H -0.000086 0.000870 0.000255 0.000002 0.000000 -0.000001 25 26 27 28 1 C -0.011452 0.177915 -0.026089 0.349985 2 C 0.002895 -0.025735 -0.001500 -0.054735 3 C 0.000726 -0.005650 0.001054 0.007312 4 C -0.000070 -0.003748 0.000977 0.000039 5 C 0.000001 0.000481 -0.000027 0.000006 6 C 0.000000 0.000001 -0.000002 0.000000 7 C -0.000001 -0.000003 0.000000 -0.000001 8 C -0.000022 -0.000236 -0.000054 -0.000184 9 H -0.000002 -0.000014 -0.000008 -0.000011 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000006 -0.000001 0.000000 13 H -0.000005 0.013345 -0.001085 0.000393 14 O 0.009129 0.001975 0.000274 0.007192 15 C -0.042471 -0.033039 0.006778 -0.036561 16 C 0.350754 0.003444 -0.000142 -0.002917 17 C -0.040400 -0.000047 0.000004 -0.000058 18 C 0.004521 -0.000003 0.000000 0.000035 19 C 0.000283 0.000389 -0.000005 -0.000086 20 C 0.005659 -0.005938 0.000090 0.000870 21 H -0.000151 0.012210 -0.000449 0.000255 22 H 0.000016 0.000000 0.000000 0.000002 23 H -0.000167 0.000000 0.000000 0.000000 24 H -0.005126 0.000000 0.000000 -0.000001 25 H 0.569066 0.000093 -0.000004 0.002617 26 O 0.000093 8.293292 0.236157 -0.034657 27 H -0.000004 0.236157 0.383351 -0.004211 28 H 0.002617 -0.034657 -0.004211 0.601398 Mulliken charges: 1 1 C 0.005930 2 C 0.372408 3 C 0.059526 4 C -0.165773 5 C -0.140545 6 C -0.116125 7 C -0.134374 8 C -0.151719 9 H 0.162279 10 H 0.137317 11 H 0.137282 12 H 0.136753 13 H 0.169797 14 O -0.473349 15 C 0.102049 16 C -0.172603 17 C -0.133143 18 C -0.124916 19 C -0.132200 20 C -0.175028 21 H 0.153739 22 H 0.129547 23 H 0.129010 24 H 0.132039 25 H 0.154111 26 O -0.630225 27 H 0.404893 28 H 0.163319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169249 2 C 0.372408 3 C 0.059526 4 C 0.004024 5 C -0.003793 6 C 0.021157 7 C 0.002943 8 C 0.010561 14 O -0.473349 15 C 0.102049 16 C -0.018491 17 C -0.001104 18 C 0.004094 19 C -0.002654 20 C -0.021289 26 O -0.225332 Electronic spatial extent (au): = 3751.2918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0603 Y= -1.5418 Z= 0.8425 Tot= 2.0522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0214 YY= -91.4605 ZZ= -86.8417 XY= -0.7397 XZ= 2.1050 YZ= 2.2081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0865 YY= -4.3526 ZZ= 0.2662 XY= -0.7397 XZ= 2.1050 YZ= 2.2081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6782 YYY= -17.8743 ZZZ= 17.6957 XYY= -0.4010 XXY= -18.5774 XXZ= -25.9682 XZZ= -0.4403 YZZ= 16.8046 YYZ= 15.6756 XYZ= 3.0706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3359.7477 YYYY= -933.2363 ZZZZ= -609.0497 XXXY= 29.7982 XXXZ= -33.6929 YYYX= -20.3831 YYYZ= 5.1850 ZZZX= 38.2226 ZZZY= 20.3615 XXYY= -668.4327 XXZZ= -659.4080 YYZZ= -241.7545 XXYZ= 0.0946 YYXZ= -2.6091 ZZXY= 13.6916 N-N= 1.008436791947D+03 E-N=-3.623819860953D+03 KE= 6.846271813335D+02 B after Tr= -0.110215 -0.060512 0.104361 Rot= 0.999902 -0.000643 -0.013966 -0.000308 Ang= -1.60 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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54968119 B2=1.49527643 B3=1.40522525 B4=1.39463848 B5=1.39590052 B6=1.39844798 B7=1.40623796 B8=1.08504524 B9=1.08664372 B10=1.08697233 B11=1.08658217 B12=1.0821877 B13=1.22424542 B14=1.5243462 B15=1.40180116 B16=1.39384128 B17=1.39683717 B18=1.3947341 B19=1.39848244 B20=1.08407801 B21=1.08703916 B22=1.08674462 B23=1.08680339 B24=1.08657421 B25=1.42288571 B26=0.96930394 B27=1.09975958 A1=121.87335001 A2=123.77071755 A3=120.04405173 A4=120.32938375 A5=119.97326978 A6=119.16230342 A7=118.23824886 A8=119.98050258 A9=120.01882187 A10=119.62085711 A11=119.94727392 A12=117.1126063 A13=110.68406417 A14=119.60247472 A15=120.37416497 A16=120.22954231 A17=119.53650772 A18=119.26574171 A19=119.44449257 A20=119.51345725 A21=120.25620452 A22=120.16762887 A23=119.59212489 A24=113.9449759 A25=107.83472672 A26=104.03976754 D1=5.97048176 D2=178.54493456 D3=0.44961776 D4=-0.29064119 D5=-0.21547951 D6=179.54689666 D7=-179.86760879 D8=179.84211944 D9=-179.64497912 D10=-179.24624878 D11=178.94769733 D12=-82.61610099 D13=-51.76287225 D14=-178.9332596 D15=0.05070713 D16=0.22338471 D17=-0.34581457 D18=-178.96295934 D19=-179.90368029 D20=-179.99719514 D21=-179.7610586 D22=179.62634304 D23=40.90222649 D24=60.89786305 D25=161.00865071 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C14H12O2\BESSELMAN\14-Feb-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12O2 benzoin G\\0,1\C,0.3761538355,-0.0390295827,-0.112768294\C,0.2617532607,0.1940 683513,1.4150044808\C,1.4317509986,0.0210873282,2.3299003624\C,2.73867 84528,-0.2417950242,1.8855001935\C,3.7790804142,-0.3592880923,2.806790 3928\C,3.5286682815,-0.2262909038,4.1735909551\C,2.2302287509,0.032082 5905,4.6240958668\C,1.1913535574,0.1580988409,3.7086469373\H,0.1780344 098,0.3683524402,4.0346851167\H,2.032784251,0.1377145225,5.6874171486\ H,4.3428080971,-0.3226411593,4.887314878\H,4.7880316016,-0.5568898615, 2.4551771757\H,2.9376734541,-0.3581268771,0.8281458986\O,-0.8284775622 ,0.5475599847,1.8453732298\C,0.9363891539,1.1977667997,-0.8056625485\C ,0.3475442618,2.4484024421,-0.5728135254\C,0.832730293,3.5863850876,-1 .2149844641\C,1.9107005759,3.4898402504,-2.0980548205\C,2.4951154498,2 .2460582984,-2.3362751567\C,2.0114741828,1.1032479212,-1.6950508252\H, 2.4581365218,0.134927792,-1.8901764674\H,3.3303011054,2.1597476145,-3. 0266877331\H,2.2889008467,4.3773871978,-2.5982935945\H,0.3671090819,4. 5497995768,-1.0247976934\H,-0.4919767341,2.5269584229,0.1125162943\O,1 .1629059037,-1.1704640871,-0.4670011079\H,0.7424879399,-1.9557976779,- 0.0848362023\H,-0.6642458524,-0.1812268686,-0.4396008914\\Version=EM64 L-G09RevD.01\State=1-A\HF=-691.1489858\RMSD=7.079e-09\RMSF=1.834e-06\D ipole=0.6763348,-0.4155801,0.1473901\Quadrupole=-3.0110744,2.1688392,0 .8422351,0.4303798,1.9555084,-2.0171111\PG=C01 [X(C14H12O2)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 1 hours 52 minutes 26.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:55:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.chk" ------------------ C14H12O2 benzoin G ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3529637319,-0.0388631839,-0.0718433627 C,0,0.2385631571,0.19423475,1.4559294121 C,0,1.408560895,0.0212537269,2.3708252937 C,0,2.7154883492,-0.2416286255,1.9264251247 C,0,3.7558903106,-0.3591216936,2.8477153241 C,0,3.5054781779,-0.2261245051,4.2145158863 C,0,2.2070386473,0.0322489893,4.6650207981 C,0,1.1681634538,0.1582652396,3.7495718685 H,0,0.1548443062,0.3685188389,4.0756100479 H,0,2.0095941474,0.1378809212,5.7283420798 H,0,4.3196179934,-0.3224747606,4.9282398092 H,0,4.764841498,-0.5567234628,2.496102107 H,0,2.9144833504,-0.3579604784,0.8690708298 O,0,-0.8516676658,0.5477263834,1.886298161 C,0,0.9131990503,1.1979331984,-0.7647376173 C,0,0.3243541581,2.4485688408,-0.5318885942 C,0,0.8095401893,3.5865514863,-1.1740595329 C,0,1.8875104723,3.4900066491,-2.0571298893 C,0,2.4719253462,2.2462246971,-2.2953502255 C,0,1.9882840792,1.10341432,-1.6541258939 H,0,2.4349464181,0.1350941907,-1.8492515362 H,0,3.3071110017,2.1599140132,-2.9857628019 H,0,2.2657107431,4.3775535966,-2.5573686633 H,0,0.3439189783,4.5499659756,-0.9838727622 H,0,-0.5151668378,2.5271248217,0.1534412255 O,0,1.1397158001,-1.1702976884,-0.4260761767 H,0,0.7192978363,-1.9556312792,-0.0439112711 H,0,-0.687435956,-0.1810604699,-0.3986759601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5497 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5243 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4229 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4953 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2242 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4052 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4062 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3946 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0822 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3959 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3984 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4018 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3985 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3938 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3968 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3968 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.087 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0841 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9693 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.6841 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 113.945 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.0398 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.1955 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.5124 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.2601 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.8734 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.1126 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0055 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.7707 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.056 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1623 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0441 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.008 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.9473 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3294 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.6209 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0497 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9733 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0079 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0188 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.8934 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1257 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9805 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5957 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.2382 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.1654 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.6025 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.1164 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.2657 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3742 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.5921 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 120.0337 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2295 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6028 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1676 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.5365 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.207 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2562 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.4054 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0808 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.5135 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.1873 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.4445 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.3648 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.8347 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -82.6161 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 96.3316 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 40.9022 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -140.1501 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 161.0087 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -20.0437 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -51.7629 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 129.6765 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -177.9771 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 3.4623 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 61.8076 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -116.753 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 60.8979 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -174.7808 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -55.6448 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 5.9705 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -175.245 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -172.9367 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 5.8478 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.5449 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.7594 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.2155 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.4802 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.0204 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.7039 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.1775 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.5469 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.4496 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.645 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.2462 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.6592 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2906 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7645 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.8044 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.1405 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1028 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.8981 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.8421 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.0468 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.3367 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.3795 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.8676 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.4162 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.9333 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.0389 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3458 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.6263 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.9336 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.3976 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.3682 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -178.963 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0507 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) -179.9648 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.9213 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.0632 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.2234 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.98 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7611 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.0356 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2007 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6052 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9972 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.1913 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0967 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.2282 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9037 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.5788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352964 -0.038863 -0.071843 2 6 0 0.238563 0.194235 1.455929 3 6 0 1.408561 0.021254 2.370825 4 6 0 2.715488 -0.241629 1.926425 5 6 0 3.755890 -0.359122 2.847715 6 6 0 3.505478 -0.226125 4.214516 7 6 0 2.207039 0.032249 4.665021 8 6 0 1.168163 0.158265 3.749572 9 1 0 0.154844 0.368519 4.075610 10 1 0 2.009594 0.137881 5.728342 11 1 0 4.319618 -0.322475 4.928240 12 1 0 4.764841 -0.556723 2.496102 13 1 0 2.914483 -0.357960 0.869071 14 8 0 -0.851668 0.547726 1.886298 15 6 0 0.913199 1.197933 -0.764738 16 6 0 0.324354 2.448569 -0.531889 17 6 0 0.809540 3.586551 -1.174060 18 6 0 1.887510 3.490007 -2.057130 19 6 0 2.471925 2.246225 -2.295350 20 6 0 1.988284 1.103414 -1.654126 21 1 0 2.434946 0.135094 -1.849252 22 1 0 3.307111 2.159914 -2.985763 23 1 0 2.265711 4.377554 -2.557369 24 1 0 0.343919 4.549966 -0.983873 25 1 0 -0.515167 2.527125 0.153441 26 8 0 1.139716 -1.170298 -0.426076 27 1 0 0.719298 -1.955631 -0.043911 28 1 0 -0.687436 -0.181060 -0.398676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549681 0.000000 3 C 2.661678 1.495276 0.000000 4 C 3.100921 2.558613 1.405225 0.000000 5 C 4.495142 3.822939 2.425297 1.394638 0.000000 6 C 5.324123 4.296421 2.803115 2.420678 1.395901 7 C 5.087291 3.768209 2.429202 2.798828 2.419651 8 C 3.912368 2.475125 1.406238 2.424457 2.788793 9 H 4.172120 2.626806 2.144456 3.398260 3.873592 10 H 6.034717 4.625282 3.412882 3.885471 3.405080 11 H 6.388710 5.383209 3.890086 3.404506 2.155856 12 H 5.131003 4.704582 3.407986 2.150271 1.086582 13 H 2.747458 2.794615 2.160294 1.082188 2.150117 14 O 2.372666 1.224245 2.370775 3.653669 4.793359 15 C 1.524346 2.528617 3.385515 3.544424 4.853363 16 C 2.529778 3.006793 3.936129 4.358669 5.574970 17 C 3.816671 4.330204 5.063238 5.282102 6.357986 18 C 4.330025 5.091436 5.645213 5.520812 6.508774 19 C 3.828264 4.823968 5.277730 4.906335 5.906566 20 C 2.546112 3.682469 4.208014 3.893368 5.052724 21 H 2.743008 3.968856 4.344592 3.804781 4.904145 22 H 4.696013 5.745303 6.072182 5.499729 6.369962 23 H 5.416749 6.141339 6.633186 6.453181 7.339732 24 H 4.678593 4.993609 5.735564 6.087163 7.100828 25 H 2.718216 2.776141 3.859652 4.609403 5.816482 26 O 1.422886 2.493185 3.052004 2.979891 4.268499 27 H 1.951661 2.665061 3.195952 3.287067 4.486785 28 H 1.099760 2.106628 3.479119 4.121851 5.505807 6 7 8 9 10 6 C 0.000000 7 C 1.398448 0.000000 8 C 2.413911 1.390391 0.000000 9 H 3.405825 2.161477 1.085045 0.000000 10 H 2.159129 1.086644 2.150338 2.494958 0.000000 11 H 1.086972 2.158264 3.398828 4.306947 2.487630 12 H 2.155977 3.404916 3.875369 4.960140 4.303631 13 H 3.399803 3.880976 3.407845 4.292467 4.967615 14 O 5.000416 4.164457 2.775462 2.416251 4.807920 15 C 5.791443 5.702203 4.639494 4.969104 6.669773 16 C 6.308874 6.032493 4.928327 5.058101 6.882572 17 C 7.130310 6.977172 6.010316 6.192204 7.808752 18 C 7.467328 7.566075 6.733182 7.096219 8.477336 19 C 7.039822 7.308804 6.526902 7.034471 8.308941 20 C 6.205684 6.413023 5.546698 6.060647 7.445371 21 H 6.168127 6.519069 5.740392 6.352743 7.589523 22 H 7.587921 8.016957 7.344823 7.937813 9.039236 23 H 8.281865 8.428999 7.667105 8.032716 9.310930 24 H 7.734969 7.469336 6.509371 6.566477 8.203341 25 H 6.343366 5.830022 4.623554 4.526798 6.569812 26 O 5.293712 5.338967 4.382000 4.858303 6.351762 27 H 5.374774 5.323446 4.365839 4.763480 6.274278 28 H 6.234108 5.836481 4.557011 4.585925 6.701943 11 12 13 14 15 11 H 0.000000 12 H 2.483624 0.000000 13 H 4.295639 2.471955 0.000000 14 O 6.062413 5.756461 4.004861 0.000000 15 C 6.806271 5.342944 3.015837 3.250464 0.000000 16 C 7.311212 6.157795 4.067931 3.293001 1.401801 17 C 8.052279 6.803030 4.915724 4.621673 2.425652 18 C 8.321391 6.736986 4.942082 5.631229 2.805915 19 C 7.886218 6.005997 4.122038 5.605118 2.423080 20 C 7.127118 5.262102 3.059409 4.572605 1.398482 21 H 7.049521 4.978867 2.803986 4.992637 2.149770 22 H 8.355768 6.289351 4.620995 6.605420 3.404288 23 H 9.074312 7.492017 5.881028 6.643177 3.892660 24 H 8.631335 7.598227 5.841998 5.068060 3.407084 25 H 7.368451 6.548028 4.538540 2.652177 2.156393 26 O 6.284845 4.696502 2.342455 3.502041 2.403023 27 H 6.352306 4.977453 2.864425 3.529935 3.240703 28 H 7.312087 6.184512 3.822604 2.403999 2.144215 16 17 18 19 20 16 C 0.000000 17 C 1.393841 0.000000 18 C 2.419589 1.396837 0.000000 19 C 2.786181 2.411907 1.394734 0.000000 20 C 2.416096 2.790317 2.422476 1.396815 0.000000 21 H 3.397383 3.874324 3.405633 2.158065 1.084078 22 H 3.873197 3.399327 2.155637 1.087039 2.151454 23 H 3.404764 2.158625 1.086745 2.157253 3.407756 24 H 2.149545 1.086803 2.158256 3.399354 3.877099 25 H 1.086574 2.153948 3.403913 3.872751 3.400223 26 O 3.711092 4.826604 4.993793 4.116017 2.719916 27 H 4.448717 5.656958 5.922224 5.079003 3.682510 28 H 2.820712 4.127597 4.780957 4.412556 3.222655 21 22 23 24 25 21 H 0.000000 22 H 2.480368 0.000000 23 H 4.304478 2.487159 0.000000 24 H 4.961085 4.301211 2.489759 0.000000 25 H 4.293688 4.959763 4.301843 2.474550 0.000000 26 O 2.325317 4.726511 6.048878 5.802228 4.092116 27 H 3.251744 5.682339 6.986994 6.583862 4.653811 28 H 3.457368 5.303733 5.844826 4.877372 2.769256 26 27 28 26 O 0.000000 27 H 0.969304 0.000000 28 H 2.077938 2.292130 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654165 1.089901 1.110200 2 6 0 0.581513 1.367710 0.217208 3 6 0 1.651026 0.343799 0.008403 4 6 0 1.575538 -0.974047 0.490316 5 6 0 2.606335 -1.874960 0.224176 6 6 0 3.721512 -1.472519 -0.512682 7 6 0 3.805702 -0.161832 -0.992962 8 6 0 2.776618 0.737420 -0.736991 9 1 0 2.815923 1.756254 -1.108144 10 1 0 4.671916 0.153628 -1.568246 11 1 0 4.523660 -2.177943 -0.713790 12 1 0 2.538165 -2.893945 0.595233 13 1 0 0.719510 -1.289201 1.072575 14 8 0 0.639040 2.460631 -0.331418 15 6 0 -1.718822 0.324193 0.333136 16 6 0 -2.148149 0.805632 -0.911428 17 6 0 -3.136592 0.130423 -1.625477 18 6 0 -3.709235 -1.032764 -1.105642 19 6 0 -3.288345 -1.511199 0.135017 20 6 0 -2.298400 -0.837135 0.853865 21 1 0 -1.980597 -1.202592 1.823745 22 1 0 -3.732536 -2.411996 0.550845 23 1 0 -4.479644 -1.559096 -1.662829 24 1 0 -3.459607 0.514486 -2.589479 25 1 0 -1.705771 1.710877 -1.318218 26 8 0 -0.353374 0.385874 2.309564 27 1 0 0.261279 0.928775 2.826295 28 1 0 -1.044852 2.090983 1.344015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9316049 0.3373817 0.3175844 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.4367919474 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73048/Gau-11397.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) = -691.148985786 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 264 NOA= 56 NOB= 56 NVA= 208 NVB= 208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 2.02D+02 6.50D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 3.53D+01 8.01D-01. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 3.13D-01 6.95D-02. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 1.01D-03 3.07D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.33D-06 9.17D-05. 73 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 1.14D-09 2.78D-06. 11 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 9.03D-13 8.42D-08. 3 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 9.61D-16 2.35D-09. 1 vectors produced by pass 8 Test12= 1.34D-14 1.15D-09 XBig12= 1.77D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 87 vectors. Isotropic polarizability for W= 0.000000 141.92 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16617 -19.14187 -10.27714 -10.25234 -10.20265 Alpha occ. eigenvalues -- -10.20250 -10.19970 -10.19861 -10.19725 -10.19693 Alpha occ. eigenvalues -- -10.19657 -10.18818 -10.18798 -10.18711 -10.18644 Alpha occ. eigenvalues -- -10.18527 -1.04771 -1.03284 -0.86046 -0.85254 Alpha occ. eigenvalues -- -0.77542 -0.75998 -0.75109 -0.74116 -0.69532 Alpha occ. eigenvalues -- -0.63435 -0.61053 -0.60640 -0.58569 -0.55814 Alpha occ. eigenvalues -- -0.53873 -0.51181 -0.49947 -0.47496 -0.45841 Alpha occ. eigenvalues -- -0.45509 -0.44067 -0.43513 -0.42969 -0.42619 Alpha occ. eigenvalues -- -0.42279 -0.41640 -0.39373 -0.37180 -0.36234 Alpha occ. eigenvalues -- -0.35830 -0.35567 -0.34876 -0.34186 -0.33833 Alpha occ. eigenvalues -- -0.30027 -0.26209 -0.25674 -0.25335 -0.24705 Alpha occ. eigenvalues -- -0.23314 Alpha virt. eigenvalues -- -0.06130 -0.00711 0.00006 0.00326 0.03416 Alpha virt. eigenvalues -- 0.07130 0.09653 0.10234 0.13548 0.14538 Alpha virt. eigenvalues -- 0.15058 0.15730 0.16082 0.16700 0.16827 Alpha virt. eigenvalues -- 0.17700 0.18543 0.19177 0.21344 0.22140 Alpha virt. eigenvalues -- 0.24825 0.25538 0.27388 0.29257 0.30242 Alpha virt. eigenvalues -- 0.30356 0.30833 0.33124 0.33771 0.34799 Alpha virt. eigenvalues -- 0.37324 0.39554 0.47229 0.48581 0.50927 Alpha virt. eigenvalues -- 0.52021 0.53067 0.53333 0.54071 0.54986 Alpha virt. eigenvalues -- 0.55210 0.55920 0.56473 0.57073 0.58180 Alpha virt. eigenvalues -- 0.58581 0.58834 0.59787 0.60448 0.60738 Alpha virt. eigenvalues -- 0.61154 0.61470 0.62137 0.62797 0.63229 Alpha virt. eigenvalues -- 0.63935 0.65801 0.66990 0.67705 0.68733 Alpha virt. eigenvalues -- 0.69675 0.72294 0.75577 0.75843 0.78018 Alpha virt. eigenvalues -- 0.79144 0.80787 0.82071 0.83107 0.83165 Alpha virt. eigenvalues -- 0.84197 0.84360 0.84855 0.87351 0.87734 Alpha virt. eigenvalues -- 0.89076 0.89861 0.91434 0.92149 0.92406 Alpha virt. eigenvalues -- 0.93721 0.94405 0.95205 0.96142 0.99902 Alpha virt. eigenvalues -- 1.01180 1.02616 1.04818 1.06898 1.07350 Alpha virt. eigenvalues -- 1.08338 1.09951 1.12511 1.13701 1.15493 Alpha virt. eigenvalues -- 1.17664 1.17840 1.19255 1.21680 1.22864 Alpha virt. eigenvalues -- 1.24657 1.26398 1.29859 1.34223 1.34432 Alpha virt. eigenvalues -- 1.38890 1.40664 1.41980 1.43012 1.44026 Alpha virt. eigenvalues -- 1.44669 1.45706 1.47261 1.47445 1.48451 Alpha virt. eigenvalues -- 1.48981 1.50157 1.50495 1.51786 1.53044 Alpha virt. eigenvalues -- 1.60822 1.65565 1.68203 1.70121 1.70963 Alpha virt. eigenvalues -- 1.76617 1.79271 1.79950 1.80780 1.81608 Alpha virt. eigenvalues -- 1.83744 1.87670 1.89374 1.90356 1.91158 Alpha virt. eigenvalues -- 1.91831 1.95335 1.96634 1.97118 1.97839 Alpha virt. eigenvalues -- 1.99187 2.00977 2.04125 2.05451 2.06233 Alpha virt. eigenvalues -- 2.08554 2.11435 2.13661 2.13980 2.15039 Alpha virt. eigenvalues -- 2.15592 2.16197 2.17644 2.18434 2.20562 Alpha virt. eigenvalues -- 2.25689 2.28003 2.29497 2.30327 2.31285 Alpha virt. eigenvalues -- 2.31987 2.32474 2.36443 2.38479 2.41798 Alpha virt. eigenvalues -- 2.44534 2.50205 2.55678 2.58147 2.59388 Alpha virt. eigenvalues -- 2.59940 2.60281 2.62733 2.63916 2.66255 Alpha virt. eigenvalues -- 2.67831 2.71863 2.74055 2.74651 2.74863 Alpha virt. eigenvalues -- 2.75804 2.76540 2.81178 2.85676 2.89256 Alpha virt. eigenvalues -- 2.92807 2.99231 3.04336 3.08115 3.15314 Alpha virt. eigenvalues -- 3.41152 3.41981 3.89800 4.05117 4.08150 Alpha virt. eigenvalues -- 4.09640 4.11364 4.12188 4.14874 4.16123 Alpha virt. eigenvalues -- 4.27160 4.32606 4.34502 4.37645 4.43363 Alpha virt. eigenvalues -- 4.61521 4.70737 4.73616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166170 0.277858 -0.078325 -0.006266 -0.000414 -0.000010 2 C 0.277858 4.775308 0.299832 -0.039959 0.005091 0.000283 3 C -0.078325 0.299832 4.933174 0.513138 -0.012614 -0.035353 4 C -0.006266 -0.039959 0.513138 5.027150 0.505745 -0.034821 5 C -0.000414 0.005091 -0.012614 0.505745 4.890400 0.544336 6 C -0.000010 0.000283 -0.035353 -0.034821 0.544336 4.855707 7 C -0.000096 0.006593 -0.019093 -0.041338 -0.026362 0.533886 8 C 0.008476 -0.037436 0.485487 -0.075286 -0.043894 -0.030190 9 H 0.000563 -0.012954 -0.042804 0.006381 0.000146 0.004464 10 H 0.000001 -0.000157 0.003517 0.000717 0.004551 -0.043405 11 H 0.000000 0.000007 0.000527 0.004766 -0.042440 0.359934 12 H 0.000012 -0.000144 0.003263 -0.038110 0.359376 -0.043201 13 H 0.003333 -0.012822 -0.031323 0.345622 -0.043801 0.004504 14 O -0.067945 0.488799 -0.084370 0.003931 -0.000065 -0.000012 15 C 0.319053 -0.044322 0.000244 -0.000760 0.000021 0.000001 16 C -0.071876 0.000173 0.000860 -0.000046 0.000016 0.000001 17 C 0.005782 0.000209 -0.000032 -0.000004 0.000000 0.000000 18 C 0.000345 -0.000003 0.000000 0.000006 0.000000 0.000000 19 C 0.006686 -0.000005 -0.000042 -0.000023 0.000001 0.000000 20 C -0.044951 -0.000036 0.000959 -0.001826 -0.000008 0.000001 21 H -0.014333 0.000350 -0.000010 -0.000439 -0.000002 0.000000 22 H -0.000180 0.000000 0.000000 -0.000001 0.000000 0.000000 23 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000183 0.000004 0.000000 0.000000 0.000000 0.000000 25 H -0.011452 0.002895 0.000726 -0.000070 0.000001 0.000000 26 O 0.177915 -0.025735 -0.005650 -0.003748 0.000481 0.000001 27 H -0.026089 -0.001500 0.001054 0.000977 -0.000027 -0.000002 28 H 0.349985 -0.054735 0.007312 0.000039 0.000006 0.000000 7 8 9 10 11 12 1 C -0.000096 0.008476 0.000563 0.000001 0.000000 0.000012 2 C 0.006593 -0.037436 -0.012954 -0.000157 0.000007 -0.000144 3 C -0.019093 0.485487 -0.042804 0.003517 0.000527 0.003263 4 C -0.041338 -0.075286 0.006381 0.000717 0.004766 -0.038110 5 C -0.026362 -0.043894 0.000146 0.004551 -0.042440 0.359376 6 C 0.533886 -0.030190 0.004464 -0.043405 0.359934 -0.043201 7 C 4.905268 0.495316 -0.043589 0.360973 -0.042989 0.004548 8 C 0.495316 5.027183 0.354124 -0.040374 0.004548 0.000783 9 H -0.043589 0.354124 0.558706 -0.004738 -0.000152 0.000017 10 H 0.360973 -0.040374 -0.004738 0.587142 -0.005386 -0.000174 11 H -0.042989 0.004548 -0.000152 -0.005386 0.589496 -0.005441 12 H 0.004548 0.000783 0.000017 -0.000174 -0.005441 0.587284 13 H 0.000176 0.006147 -0.000131 0.000014 -0.000151 -0.004953 14 O 0.001087 -0.002574 0.017741 0.000003 0.000000 0.000000 15 C -0.000002 0.000029 -0.000004 0.000000 0.000000 -0.000003 16 C 0.000000 -0.000145 -0.000013 0.000000 0.000000 0.000000 17 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000022 0.000001 0.000000 0.000000 -0.000002 21 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000001 -0.000022 -0.000002 0.000000 0.000000 0.000000 26 O -0.000003 -0.000236 -0.000014 0.000000 0.000000 -0.000006 27 H 0.000000 -0.000054 -0.000008 0.000000 0.000000 -0.000001 28 H -0.000001 -0.000184 -0.000011 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003333 -0.067945 0.319053 -0.071876 0.005782 0.000345 2 C -0.012822 0.488799 -0.044322 0.000173 0.000209 -0.000003 3 C -0.031323 -0.084370 0.000244 0.000860 -0.000032 0.000000 4 C 0.345622 0.003931 -0.000760 -0.000046 -0.000004 0.000006 5 C -0.043801 -0.000065 0.000021 0.000016 0.000000 0.000000 6 C 0.004504 -0.000012 0.000001 0.000001 0.000000 0.000000 7 C 0.000176 0.001087 -0.000002 0.000000 0.000000 0.000000 8 C 0.006147 -0.002574 0.000029 -0.000145 -0.000004 0.000000 9 H -0.000131 0.017741 -0.000004 -0.000013 0.000000 0.000000 10 H 0.000014 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000151 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004953 0.000000 -0.000003 0.000000 0.000000 0.000000 13 H 0.546533 -0.000011 -0.001048 -0.000080 -0.000025 -0.000010 14 O -0.000011 8.104299 -0.007843 0.001777 0.000205 0.000000 15 C -0.001048 -0.007843 4.775032 0.526124 -0.019567 -0.035485 16 C -0.000080 0.001777 0.526124 5.012229 0.519708 -0.035962 17 C -0.000025 0.000205 -0.019567 0.519708 4.871853 0.546729 18 C -0.000010 0.000000 -0.035485 -0.035962 0.546729 4.853319 19 C 0.000025 0.000001 -0.016538 -0.047234 -0.024551 0.547999 20 C 0.004149 -0.000236 0.537908 -0.056547 -0.045821 -0.034187 21 H 0.001406 -0.000005 -0.037480 0.006236 0.000230 0.004506 22 H 0.000003 0.000000 0.003605 0.000851 0.004644 -0.043359 23 H 0.000000 0.000000 0.000691 0.004757 -0.043197 0.359594 24 H 0.000000 -0.000001 0.003589 -0.039363 0.357486 -0.043130 25 H -0.000005 0.009129 -0.042471 0.350754 -0.040400 0.004521 26 O 0.013345 0.001975 -0.033039 0.003444 -0.000047 -0.000003 27 H -0.001085 0.000274 0.006778 -0.000142 0.000004 0.000000 28 H 0.000393 0.007192 -0.036561 -0.002916 -0.000058 0.000035 19 20 21 22 23 24 1 C 0.006686 -0.044951 -0.014333 -0.000180 0.000010 -0.000183 2 C -0.000005 -0.000036 0.000350 0.000000 0.000000 0.000004 3 C -0.000042 0.000959 -0.000010 0.000000 0.000000 0.000000 4 C -0.000023 -0.001826 -0.000439 -0.000001 0.000000 0.000000 5 C 0.000001 -0.000008 -0.000002 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000022 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.000025 0.004149 0.001406 0.000003 0.000000 0.000000 14 O 0.000001 -0.000236 -0.000005 0.000000 0.000000 -0.000001 15 C -0.016538 0.537908 -0.037480 0.003605 0.000691 0.003589 16 C -0.047234 -0.056547 0.006236 0.000851 0.004757 -0.039363 17 C -0.024551 -0.045821 0.000230 0.004644 -0.043197 0.357486 18 C 0.547999 -0.034187 0.004506 -0.043359 0.359594 -0.043130 19 C 4.889770 0.504359 -0.048311 0.358154 -0.043219 0.004548 20 C 0.504359 4.987888 0.358239 -0.041002 0.004521 0.000916 21 H -0.048311 0.358239 0.569165 -0.005012 -0.000161 0.000016 22 H 0.358154 -0.041002 -0.005012 0.598527 -0.005610 -0.000187 23 H -0.043219 0.004521 -0.000161 -0.005610 0.599288 -0.005517 24 H 0.004548 0.000916 0.000016 -0.000187 -0.005517 0.594911 25 H 0.000283 0.005659 -0.000151 0.000016 -0.000167 -0.005126 26 O 0.000389 -0.005938 0.012210 0.000000 0.000000 0.000000 27 H -0.000005 0.000090 -0.000449 0.000000 0.000000 0.000000 28 H -0.000086 0.000870 0.000255 0.000002 0.000000 -0.000001 25 26 27 28 1 C -0.011452 0.177915 -0.026089 0.349985 2 C 0.002895 -0.025735 -0.001500 -0.054735 3 C 0.000726 -0.005650 0.001054 0.007312 4 C -0.000070 -0.003748 0.000977 0.000039 5 C 0.000001 0.000481 -0.000027 0.000006 6 C 0.000000 0.000001 -0.000002 0.000000 7 C -0.000001 -0.000003 0.000000 -0.000001 8 C -0.000022 -0.000236 -0.000054 -0.000184 9 H -0.000002 -0.000014 -0.000008 -0.000011 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000006 -0.000001 0.000000 13 H -0.000005 0.013345 -0.001085 0.000393 14 O 0.009129 0.001975 0.000274 0.007192 15 C -0.042471 -0.033039 0.006778 -0.036561 16 C 0.350754 0.003444 -0.000142 -0.002916 17 C -0.040400 -0.000047 0.000004 -0.000058 18 C 0.004521 -0.000003 0.000000 0.000035 19 C 0.000283 0.000389 -0.000005 -0.000086 20 C 0.005659 -0.005938 0.000090 0.000870 21 H -0.000151 0.012210 -0.000449 0.000255 22 H 0.000016 0.000000 0.000000 0.000002 23 H -0.000167 0.000000 0.000000 0.000000 24 H -0.005126 0.000000 0.000000 -0.000001 25 H 0.569066 0.000093 -0.000004 0.002617 26 O 0.000093 8.293291 0.236157 -0.034657 27 H -0.000004 0.236157 0.383351 -0.004211 28 H 0.002617 -0.034657 -0.004211 0.601398 Mulliken charges: 1 1 C 0.005930 2 C 0.372408 3 C 0.059526 4 C -0.165773 5 C -0.140546 6 C -0.116124 7 C -0.134373 8 C -0.151719 9 H 0.162279 10 H 0.137317 11 H 0.137282 12 H 0.136753 13 H 0.169797 14 O -0.473349 15 C 0.102049 16 C -0.172603 17 C -0.133143 18 C -0.124916 19 C -0.132200 20 C -0.175028 21 H 0.153739 22 H 0.129547 23 H 0.129010 24 H 0.132039 25 H 0.154111 26 O -0.630224 27 H 0.404893 28 H 0.163319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169249 2 C 0.372408 3 C 0.059526 4 C 0.004024 5 C -0.003793 6 C 0.021158 7 C 0.002944 8 C 0.010561 14 O -0.473349 15 C 0.102049 16 C -0.018491 17 C -0.001104 18 C 0.004094 19 C -0.002653 20 C -0.021289 26 O -0.225332 APT charges: 1 1 C 0.370746 2 C 0.894897 3 C -0.299663 4 C 0.012595 5 C -0.070235 6 C 0.042685 7 C -0.064013 8 C 0.027986 9 H 0.071413 10 H 0.012838 11 H 0.017667 12 H 0.017220 13 H 0.081709 14 O -0.708441 15 C 0.022565 16 C -0.080151 17 C 0.012030 18 C -0.029414 19 C 0.010174 20 C -0.082416 21 H 0.065059 22 H 0.008480 23 H 0.012376 24 H 0.011816 25 H 0.057545 26 O -0.600088 27 H 0.264248 28 H -0.079626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291120 2 C 0.894897 3 C -0.299663 4 C 0.094304 5 C -0.053015 6 C 0.060352 7 C -0.051175 8 C 0.099398 14 O -0.708441 15 C 0.022565 16 C -0.022606 17 C 0.023846 18 C -0.017038 19 C 0.018653 20 C -0.017357 26 O -0.335841 Electronic spatial extent (au): = 3751.2918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0603 Y= -1.5418 Z= 0.8425 Tot= 2.0522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0214 YY= -91.4605 ZZ= -86.8417 XY= -0.7397 XZ= 2.1050 YZ= 2.2081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0865 YY= -4.3527 ZZ= 0.2662 XY= -0.7397 XZ= 2.1050 YZ= 2.2081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6783 YYY= -17.8743 ZZZ= 17.6957 XYY= -0.4010 XXY= -18.5775 XXZ= -25.9682 XZZ= -0.4403 YZZ= 16.8046 YYZ= 15.6756 XYZ= 3.0706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3359.7467 YYYY= -933.2363 ZZZZ= -609.0497 XXXY= 29.7981 XXXZ= -33.6931 YYYX= -20.3831 YYYZ= 5.1850 ZZZX= 38.2226 ZZZY= 20.3614 XXYY= -668.4326 XXZZ= -659.4079 YYZZ= -241.7545 XXYZ= 0.0947 YYXZ= -2.6092 ZZXY= 13.6916 N-N= 1.008436791947D+03 E-N=-3.623819862235D+03 KE= 6.846271793133D+02 Exact polarizability: 168.257 5.328 145.686 -1.188 -17.219 111.802 Approx polarizability: 230.709 11.724 267.950 -5.427 -45.224 190.898 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 --- -3.9655 0.0005 0.0007 0.0010 5.3906 6.5864 Low frequencies --- 25.9177 32.6171 48.9593 Diagonal vibrational polarizability: 78.1405027 19.1153214 38.4627375 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 -- 25.8569 32.5226 48.9547 Red. masses -- 5.6398 3.8371 4.0796 Frc consts -- 0.0022 0.0024 0.0058 IR Inten -- 1.0998 0.0273 0.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.05 0.01 -0.02 -0.02 0.00 -0.07 0.03 2 6 -0.01 -0.08 -0.10 0.00 0.00 -0.02 0.00 -0.04 0.04 3 6 0.05 -0.04 -0.02 0.01 0.01 -0.02 0.03 -0.01 0.02 4 6 0.08 -0.04 -0.02 -0.06 -0.03 -0.16 0.14 0.02 0.13 5 6 0.14 0.01 0.06 -0.05 -0.03 -0.16 0.17 0.06 0.11 6 6 0.17 0.06 0.14 0.03 0.03 -0.01 0.08 0.06 -0.03 7 6 0.14 0.06 0.13 0.10 0.08 0.14 -0.04 0.02 -0.14 8 6 0.08 0.01 0.05 0.09 0.07 0.13 -0.06 -0.01 -0.12 9 1 0.05 0.01 0.04 0.14 0.11 0.23 -0.15 -0.04 -0.20 10 1 0.17 0.10 0.19 0.16 0.12 0.26 -0.11 0.02 -0.25 11 1 0.22 0.10 0.20 0.03 0.04 0.00 0.10 0.09 -0.04 12 1 0.16 0.01 0.05 -0.11 -0.06 -0.27 0.26 0.09 0.20 13 1 0.05 -0.08 -0.08 -0.12 -0.08 -0.28 0.21 0.02 0.23 14 8 -0.07 -0.12 -0.19 0.01 0.02 0.01 -0.03 -0.04 0.04 15 6 -0.04 0.00 -0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 16 6 -0.15 0.09 0.06 0.08 -0.12 -0.07 0.10 -0.07 -0.06 17 6 -0.21 0.15 0.09 0.06 -0.11 -0.04 0.07 -0.01 -0.07 18 6 -0.17 0.11 0.06 -0.06 -0.01 0.06 -0.07 0.08 -0.02 19 6 -0.07 0.02 -0.01 -0.15 0.08 0.13 -0.18 0.12 0.03 20 6 0.00 -0.04 -0.05 -0.12 0.08 0.09 -0.15 0.06 0.04 21 1 0.08 -0.11 -0.10 -0.18 0.15 0.14 -0.23 0.09 0.07 22 1 -0.03 -0.01 -0.04 -0.23 0.16 0.21 -0.29 0.19 0.06 23 1 -0.23 0.16 0.09 -0.08 -0.01 0.09 -0.10 0.12 -0.03 24 1 -0.30 0.22 0.15 0.13 -0.19 -0.09 0.16 -0.04 -0.11 25 1 -0.17 0.11 0.08 0.17 -0.19 -0.15 0.21 -0.13 -0.09 26 8 0.04 -0.09 -0.07 0.04 -0.03 -0.04 -0.03 -0.11 0.01 27 1 0.12 -0.15 -0.11 0.03 -0.02 -0.03 -0.06 -0.11 0.05 28 1 0.06 -0.05 -0.01 0.00 -0.03 0.00 0.01 -0.07 0.06 4 5 6 A A A Frequencies -- 108.7500 148.2412 174.2645 Red. masses -- 6.9392 5.0582 5.4812 Frc consts -- 0.0484 0.0655 0.0981 IR Inten -- 3.0292 0.6846 0.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.15 0.03 -0.02 0.02 0.07 -0.08 0.00 2 6 0.10 0.06 0.04 -0.04 0.02 -0.06 0.01 0.10 -0.01 3 6 0.06 0.02 -0.01 -0.14 -0.04 -0.23 0.05 0.15 0.05 4 6 0.05 0.03 0.02 -0.14 -0.01 -0.15 -0.06 0.17 0.09 5 6 0.04 0.02 0.04 -0.02 0.04 0.11 -0.16 0.07 0.09 6 6 0.03 -0.02 0.01 0.06 0.05 0.25 -0.16 -0.05 0.03 7 6 0.04 -0.03 -0.03 -0.01 -0.02 0.04 -0.04 -0.07 0.01 8 6 0.06 -0.01 -0.03 -0.11 -0.06 -0.20 0.06 0.05 0.02 9 1 0.08 -0.01 -0.04 -0.12 -0.09 -0.28 0.14 0.04 -0.01 10 1 0.03 -0.06 -0.05 0.03 -0.03 0.10 -0.03 -0.17 -0.03 11 1 0.02 -0.03 0.02 0.17 0.11 0.49 -0.24 -0.14 0.00 12 1 0.04 0.03 0.08 0.01 0.08 0.23 -0.26 0.08 0.11 13 1 0.06 0.06 0.05 -0.18 -0.01 -0.22 -0.07 0.26 0.11 14 8 0.28 0.18 0.29 0.04 0.12 0.13 -0.14 0.07 -0.08 15 6 0.02 -0.09 -0.14 -0.01 0.01 0.04 0.14 -0.13 -0.06 16 6 -0.10 -0.09 -0.10 0.01 0.02 0.04 0.14 -0.10 -0.04 17 6 -0.22 -0.05 0.03 0.04 0.01 0.01 0.01 0.03 0.02 18 6 -0.22 -0.01 0.10 0.05 -0.01 -0.02 -0.10 0.10 0.05 19 6 -0.07 -0.05 0.04 0.01 0.00 0.00 -0.03 0.00 -0.01 20 6 0.05 -0.08 -0.09 -0.02 0.01 0.03 0.10 -0.12 -0.07 21 1 0.14 -0.09 -0.12 -0.03 0.01 0.03 0.12 -0.18 -0.10 22 1 -0.05 -0.03 0.10 0.01 0.00 -0.02 -0.08 0.03 -0.01 23 1 -0.33 0.04 0.21 0.08 -0.02 -0.05 -0.23 0.22 0.12 24 1 -0.33 -0.03 0.07 0.07 0.01 0.00 -0.01 0.08 0.05 25 1 -0.13 -0.10 -0.15 0.01 0.02 0.05 0.19 -0.13 -0.05 26 8 -0.08 0.07 -0.08 0.15 -0.11 -0.06 0.16 -0.14 -0.06 27 1 -0.20 0.16 -0.04 0.21 -0.15 -0.09 0.15 -0.14 -0.05 28 1 -0.10 -0.02 -0.23 0.05 -0.04 0.12 -0.06 -0.15 0.08 7 8 9 A A A Frequencies -- 204.8667 250.5367 264.1316 Red. masses -- 4.1321 4.5946 4.3575 Frc consts -- 0.1022 0.1699 0.1791 IR Inten -- 3.2077 0.8362 5.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.05 0.00 -0.01 0.03 -0.06 2 6 0.03 0.05 0.00 -0.03 -0.02 0.05 -0.05 -0.01 -0.02 3 6 0.07 0.06 0.07 -0.11 -0.09 0.06 -0.09 -0.08 0.12 4 6 0.04 0.06 0.09 -0.05 -0.11 0.02 -0.01 -0.09 0.11 5 6 -0.01 0.01 0.04 0.02 -0.03 -0.01 0.03 -0.02 0.02 6 6 -0.05 -0.05 -0.04 0.00 0.07 0.01 -0.04 0.06 -0.05 7 6 0.00 -0.05 -0.02 -0.10 0.08 0.02 -0.11 0.08 0.02 8 6 0.07 0.02 0.05 -0.15 -0.01 0.05 -0.13 0.01 0.13 9 1 0.11 0.01 0.05 -0.24 0.00 0.07 -0.21 0.03 0.19 10 1 -0.01 -0.09 -0.07 -0.12 0.15 0.02 -0.16 0.16 -0.01 11 1 -0.11 -0.10 -0.11 0.05 0.14 0.01 -0.03 0.09 -0.15 12 1 -0.05 0.02 0.05 0.09 -0.04 -0.04 0.12 -0.04 -0.01 13 1 0.05 0.10 0.11 -0.03 -0.18 0.01 0.03 -0.17 0.13 14 8 0.04 0.05 0.01 0.01 -0.05 -0.02 0.13 -0.01 -0.01 15 6 -0.11 0.14 -0.01 0.10 0.09 -0.13 -0.02 -0.05 0.02 16 6 -0.16 0.09 -0.01 0.09 0.01 -0.16 -0.01 -0.03 0.02 17 6 -0.06 -0.07 -0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.02 18 6 0.08 -0.14 -0.02 -0.01 0.05 0.15 -0.03 0.01 -0.05 19 6 0.03 0.00 0.04 0.14 0.06 0.09 -0.05 -0.02 -0.05 20 6 -0.08 0.14 0.05 0.21 0.09 -0.06 -0.04 -0.05 -0.01 21 1 -0.07 0.21 0.06 0.32 0.15 -0.08 -0.06 -0.09 -0.02 22 1 0.11 -0.02 0.08 0.19 0.08 0.18 -0.08 -0.02 -0.08 23 1 0.20 -0.28 -0.06 -0.12 0.07 0.28 -0.03 0.02 -0.07 24 1 -0.06 -0.15 -0.05 -0.09 -0.09 -0.01 0.03 0.03 -0.02 25 1 -0.23 0.11 -0.05 0.08 -0.03 -0.26 0.01 -0.02 0.04 26 8 0.04 -0.21 -0.16 -0.10 -0.12 -0.07 0.29 0.11 -0.09 27 1 0.29 -0.45 -0.20 0.07 -0.33 -0.06 0.57 0.07 -0.38 28 1 0.10 0.01 0.16 0.01 0.03 0.09 -0.08 0.00 -0.04 10 11 12 A A A Frequencies -- 300.5142 376.3092 413.0692 Red. masses -- 1.2412 7.9696 3.3069 Frc consts -- 0.0660 0.6649 0.3324 IR Inten -- 168.5854 3.1356 0.0507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.03 0.06 0.05 0.00 0.05 2 6 0.00 0.00 0.00 -0.13 0.02 0.09 0.06 0.00 0.06 3 6 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.03 0.02 0.04 4 6 0.00 0.01 -0.01 0.11 -0.06 -0.01 0.06 0.06 0.15 5 6 0.00 0.00 0.00 0.11 -0.10 -0.04 -0.13 -0.05 -0.18 6 6 0.01 -0.01 0.00 0.13 -0.14 -0.03 0.00 0.04 0.06 7 6 0.02 -0.01 -0.01 0.07 -0.12 0.03 0.07 0.07 0.14 8 6 0.02 0.00 -0.02 0.04 -0.10 0.01 -0.10 -0.04 -0.20 9 1 0.03 0.00 -0.02 0.11 -0.11 -0.02 -0.24 -0.12 -0.43 10 1 0.02 -0.02 -0.01 0.06 -0.06 0.05 0.16 0.10 0.29 11 1 0.00 -0.01 0.01 0.13 -0.13 -0.05 0.03 0.06 0.12 12 1 -0.01 0.01 0.00 0.06 -0.09 -0.03 -0.23 -0.11 -0.38 13 1 -0.01 0.03 -0.03 0.16 -0.12 0.02 0.15 0.15 0.33 14 8 -0.01 0.00 0.01 -0.41 0.10 0.21 0.05 -0.04 -0.02 15 6 0.00 -0.01 0.01 -0.01 0.11 -0.09 0.01 0.02 -0.02 16 6 0.01 -0.01 0.01 -0.04 0.02 -0.15 -0.03 -0.02 -0.03 17 6 0.02 -0.01 0.00 -0.07 -0.05 -0.09 -0.05 -0.02 -0.01 18 6 -0.01 0.01 0.00 -0.07 -0.02 0.00 -0.04 -0.04 -0.03 19 6 -0.01 0.00 0.00 0.04 0.04 -0.02 -0.01 0.00 -0.03 20 6 0.01 -0.02 0.00 0.06 0.10 -0.10 -0.02 0.03 -0.03 21 1 0.01 -0.04 -0.01 0.12 0.13 -0.10 -0.04 0.03 -0.03 22 1 -0.03 0.01 0.00 0.11 0.04 0.05 0.02 -0.01 0.00 23 1 -0.02 0.03 0.00 -0.10 -0.05 0.08 -0.03 -0.06 -0.02 24 1 0.03 0.00 -0.01 -0.10 -0.12 -0.10 -0.06 -0.01 -0.01 25 1 0.01 -0.01 0.02 -0.08 -0.01 -0.25 -0.04 -0.03 -0.08 26 8 -0.09 0.05 0.04 0.22 0.13 0.07 0.04 -0.01 0.07 27 1 0.76 -0.45 -0.44 0.26 0.27 -0.13 0.09 -0.02 0.03 28 1 0.00 0.02 -0.04 -0.04 0.02 0.08 0.05 -0.01 0.06 13 14 15 A A A Frequencies -- 416.3244 421.5571 450.5693 Red. masses -- 3.2375 4.3629 4.9092 Frc consts -- 0.3306 0.4568 0.5872 IR Inten -- 1.0808 0.5449 5.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 -0.09 0.01 -0.11 -0.10 0.16 0.06 2 6 -0.04 0.01 -0.04 -0.10 0.02 -0.11 -0.02 0.21 0.07 3 6 -0.03 -0.01 -0.03 -0.08 -0.04 -0.08 0.03 0.08 0.21 4 6 0.05 0.01 0.07 0.10 0.01 0.13 0.03 -0.05 -0.06 5 6 0.00 -0.02 -0.03 0.03 -0.04 -0.04 0.04 -0.06 -0.12 6 6 0.00 -0.03 -0.04 0.00 -0.07 -0.10 0.18 -0.04 0.10 7 6 0.04 0.01 0.07 0.08 0.01 0.14 -0.03 -0.09 -0.07 8 6 -0.02 -0.03 -0.02 -0.03 -0.05 -0.02 -0.04 -0.10 0.00 9 1 -0.03 -0.04 -0.05 -0.02 -0.06 -0.05 -0.05 -0.15 -0.16 10 1 0.07 0.05 0.15 0.15 0.10 0.30 -0.14 -0.06 -0.22 11 1 -0.02 -0.04 -0.09 -0.05 -0.10 -0.22 0.26 0.02 0.23 12 1 -0.01 -0.03 -0.05 0.01 -0.04 -0.05 -0.06 -0.10 -0.24 13 1 0.11 0.02 0.16 0.22 0.04 0.31 -0.01 -0.19 -0.19 14 8 -0.02 0.04 0.02 -0.05 0.10 0.04 0.03 0.12 -0.12 15 6 -0.01 -0.02 0.01 -0.02 -0.06 0.04 -0.09 0.04 0.11 16 6 -0.11 0.11 0.12 0.15 -0.05 0.01 0.04 -0.06 0.05 17 6 0.17 -0.08 -0.07 0.00 0.13 0.10 0.06 -0.03 0.00 18 6 0.03 0.03 0.03 0.08 0.07 0.05 -0.09 0.05 0.02 19 6 -0.12 0.10 0.11 0.11 -0.07 -0.01 0.01 -0.07 -0.05 20 6 0.15 -0.13 -0.05 -0.07 0.01 0.14 -0.01 -0.08 0.01 21 1 0.30 -0.24 -0.15 -0.16 0.09 0.20 0.01 -0.18 -0.04 22 1 -0.30 0.22 0.18 0.15 -0.15 -0.14 0.06 -0.13 -0.13 23 1 0.03 0.05 0.02 0.08 0.10 0.02 -0.15 0.13 0.03 24 1 0.32 -0.20 -0.17 -0.09 0.21 0.16 0.17 -0.04 -0.04 25 1 -0.24 0.24 0.25 0.29 -0.11 0.04 0.13 -0.12 0.02 26 8 -0.03 -0.01 -0.08 -0.08 -0.01 -0.16 -0.03 -0.04 -0.10 27 1 -0.13 0.03 0.00 -0.07 -0.05 -0.13 -0.09 -0.12 0.06 28 1 -0.06 0.00 -0.05 -0.10 0.01 -0.10 -0.17 0.11 0.19 16 17 18 A A A Frequencies -- 462.1231 509.6195 618.7242 Red. masses -- 3.8140 4.9284 5.7038 Frc consts -- 0.4799 0.7541 1.2865 IR Inten -- 1.1524 4.4468 56.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.13 0.08 0.06 0.11 0.28 0.08 -0.10 2 6 0.03 0.00 0.05 0.03 0.21 0.00 0.18 -0.01 -0.07 3 6 0.08 0.04 0.17 -0.14 -0.04 -0.08 0.08 -0.11 0.00 4 6 -0.02 -0.04 -0.02 0.01 -0.05 0.00 -0.04 -0.14 0.08 5 6 -0.04 -0.04 -0.07 0.09 -0.01 0.03 -0.03 -0.10 0.04 6 6 0.06 0.04 0.11 0.04 -0.06 -0.10 -0.08 0.09 0.02 7 6 -0.06 -0.02 -0.07 0.01 -0.01 0.07 -0.01 0.07 -0.03 8 6 -0.03 -0.01 -0.02 -0.06 -0.07 0.06 0.00 0.02 0.01 9 1 -0.12 -0.05 -0.13 0.02 -0.04 0.16 -0.15 0.05 0.06 10 1 -0.13 -0.06 -0.20 0.02 0.12 0.17 0.01 0.00 -0.04 11 1 0.13 0.09 0.22 0.03 -0.06 -0.16 -0.05 0.13 0.00 12 1 -0.09 -0.08 -0.20 0.15 0.03 0.14 0.11 -0.14 -0.05 13 1 -0.08 -0.08 -0.14 0.09 -0.13 0.08 -0.08 -0.08 0.06 14 8 -0.09 0.00 0.04 0.03 0.16 -0.14 -0.17 0.10 0.06 15 6 0.13 -0.15 -0.12 0.21 -0.09 -0.07 0.09 0.08 0.13 16 6 -0.01 0.05 0.03 -0.02 -0.03 0.02 -0.01 -0.09 0.15 17 6 -0.04 0.10 0.05 -0.11 0.01 0.06 0.02 -0.09 0.07 18 6 0.18 -0.05 -0.03 0.04 -0.14 -0.12 -0.15 -0.05 -0.08 19 6 -0.04 0.06 0.08 -0.11 0.06 0.00 0.00 0.03 -0.10 20 6 -0.02 0.02 0.07 -0.02 0.02 -0.05 -0.02 0.04 -0.03 21 1 -0.11 0.15 0.15 -0.19 0.07 0.03 -0.08 -0.15 -0.08 22 1 -0.20 0.15 0.13 -0.23 0.19 0.15 0.13 -0.02 -0.06 23 1 0.27 -0.12 -0.10 0.10 -0.18 -0.16 -0.13 -0.04 -0.11 24 1 -0.19 0.18 0.14 -0.23 0.17 0.16 0.22 0.01 0.05 25 1 -0.11 0.16 0.17 -0.21 0.07 0.05 -0.02 -0.14 0.03 26 8 -0.03 0.05 -0.09 -0.04 -0.05 0.12 -0.09 0.04 -0.12 27 1 0.02 0.07 -0.16 0.03 -0.18 0.18 -0.11 -0.16 0.11 28 1 -0.13 -0.11 -0.24 -0.12 -0.03 0.17 0.46 0.17 -0.20 19 20 21 A A A Frequencies -- 631.6450 634.1564 659.8277 Red. masses -- 6.3773 6.4086 6.5095 Frc consts -- 1.4991 1.5185 1.6698 IR Inten -- 1.3043 0.1622 38.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.11 0.27 0.09 2 6 0.01 0.00 -0.03 0.01 0.00 0.00 -0.05 -0.08 0.26 3 6 -0.07 -0.10 0.08 0.01 0.01 -0.01 -0.01 0.02 -0.03 4 6 -0.27 -0.01 0.16 0.04 -0.01 -0.02 -0.03 0.08 -0.08 5 6 -0.07 0.32 -0.07 0.01 -0.05 0.01 0.01 0.11 0.04 6 6 0.07 0.10 -0.07 -0.01 -0.01 0.01 -0.02 -0.04 -0.06 7 6 0.30 0.00 -0.16 -0.04 0.00 0.02 0.09 -0.01 0.03 8 6 0.06 -0.30 0.07 -0.01 0.04 -0.01 0.02 -0.02 -0.08 9 1 -0.09 -0.28 0.12 0.01 0.04 -0.02 0.11 0.00 -0.04 10 1 0.22 0.16 -0.20 -0.03 -0.02 0.03 0.16 0.01 0.15 11 1 -0.14 -0.19 0.12 0.02 0.03 -0.02 -0.07 -0.11 -0.01 12 1 0.08 0.28 -0.17 0.00 -0.05 0.02 0.00 0.17 0.18 13 1 -0.21 -0.17 0.16 0.03 0.02 -0.02 -0.02 0.11 -0.05 14 8 -0.03 0.02 0.01 0.00 0.01 0.00 -0.01 -0.23 0.07 15 6 -0.01 0.01 -0.02 0.01 0.09 -0.10 0.10 0.03 0.06 16 6 0.02 0.05 -0.01 0.18 0.26 -0.03 0.08 -0.12 0.07 17 6 0.03 -0.01 0.03 0.16 -0.04 0.30 -0.05 -0.01 0.13 18 6 0.00 0.00 0.03 -0.01 -0.10 0.10 -0.01 -0.12 -0.12 19 6 -0.02 -0.05 0.01 -0.19 -0.29 0.05 -0.07 0.09 -0.02 20 6 -0.03 0.01 -0.03 -0.15 0.03 -0.27 0.07 -0.02 -0.07 21 1 0.00 0.03 -0.03 -0.04 0.15 -0.26 -0.10 -0.05 -0.03 22 1 0.01 -0.06 0.01 -0.09 -0.27 0.18 -0.18 0.23 0.16 23 1 0.00 0.04 -0.01 0.02 0.19 -0.21 -0.05 -0.06 -0.12 24 1 0.02 -0.05 0.01 0.06 -0.17 0.28 -0.11 0.24 0.24 25 1 0.02 0.04 -0.03 0.09 0.24 -0.16 -0.05 -0.06 0.05 26 8 0.00 0.00 0.02 0.00 0.02 -0.02 0.02 0.04 -0.25 27 1 0.02 0.02 -0.02 0.01 0.03 -0.03 -0.08 -0.08 -0.02 28 1 0.03 -0.03 -0.02 0.01 0.01 -0.01 -0.13 0.27 0.10 22 23 24 A A A Frequencies -- 698.4812 712.6507 718.1846 Red. masses -- 3.1965 2.0458 2.6413 Frc consts -- 0.9188 0.6122 0.8027 IR Inten -- 7.2834 38.6140 14.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.01 -0.01 -0.03 0.03 0.02 2 6 0.08 0.06 0.10 0.07 0.05 0.13 0.08 0.07 0.09 3 6 0.07 0.03 0.11 -0.02 -0.02 -0.05 0.05 -0.06 -0.02 4 6 -0.07 -0.06 -0.11 -0.01 -0.01 -0.01 -0.04 -0.09 0.01 5 6 0.08 0.03 0.16 -0.03 -0.02 -0.04 -0.02 -0.08 0.03 6 6 -0.08 -0.02 -0.11 -0.01 0.00 -0.01 -0.08 0.05 -0.02 7 6 0.09 0.06 0.15 -0.02 -0.01 -0.05 0.05 0.04 -0.05 8 6 -0.06 -0.04 -0.13 0.01 0.00 0.00 0.04 0.02 -0.06 9 1 -0.23 -0.12 -0.38 0.16 0.10 0.29 0.05 0.10 0.15 10 1 0.03 0.01 0.03 0.16 0.09 0.28 0.21 0.02 0.18 11 1 -0.26 -0.13 -0.46 0.18 0.12 0.35 0.04 0.13 0.20 12 1 0.05 -0.02 0.03 0.17 0.09 0.29 0.22 -0.03 0.22 13 1 -0.23 -0.15 -0.39 0.16 0.11 0.30 0.04 0.04 0.20 14 8 -0.02 0.00 -0.02 -0.02 -0.03 -0.02 -0.03 0.03 -0.03 15 6 0.00 -0.04 -0.04 0.05 -0.07 -0.06 -0.12 0.02 0.01 16 6 -0.05 0.05 0.00 -0.06 0.05 0.03 0.03 -0.01 -0.08 17 6 0.03 -0.01 -0.06 0.07 -0.05 -0.07 -0.09 0.10 -0.01 18 6 -0.01 0.05 0.05 -0.04 0.06 0.05 0.09 0.01 0.01 19 6 0.03 -0.06 -0.01 0.07 -0.08 -0.04 -0.10 0.00 0.09 20 6 -0.05 0.00 0.05 -0.07 0.03 0.05 0.02 -0.10 0.01 21 1 -0.05 0.05 0.07 -0.19 0.15 0.14 0.27 -0.22 -0.11 22 1 0.03 -0.09 -0.07 -0.01 -0.03 -0.03 0.01 -0.14 -0.11 23 1 -0.04 0.07 0.07 -0.19 0.17 0.14 0.35 -0.20 -0.16 24 1 0.03 -0.07 -0.08 -0.01 -0.02 -0.03 0.03 -0.11 -0.14 25 1 -0.04 0.07 0.05 -0.18 0.16 0.14 0.30 -0.17 -0.17 26 8 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 27 1 0.01 0.02 -0.02 0.02 0.00 -0.03 0.02 0.00 -0.01 28 1 -0.06 -0.04 -0.04 -0.10 -0.02 -0.02 -0.05 0.02 0.06 25 26 27 A A A Frequencies -- 732.9194 779.9771 795.0134 Red. masses -- 2.0433 2.0427 2.8082 Frc consts -- 0.6467 0.7322 1.0458 IR Inten -- 47.2695 10.8085 4.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.07 -0.09 0.02 0.04 -0.12 -0.10 -0.02 2 6 0.04 -0.01 0.06 -0.06 0.02 0.03 -0.10 -0.01 -0.11 3 6 -0.06 0.06 0.02 -0.01 -0.04 -0.07 0.09 0.04 0.15 4 6 0.00 0.08 -0.06 0.02 -0.02 0.05 -0.04 -0.05 -0.05 5 6 0.02 0.09 -0.04 -0.01 -0.05 0.02 -0.01 -0.04 0.01 6 6 0.06 -0.08 -0.04 -0.02 0.05 0.06 -0.07 -0.01 -0.08 7 6 -0.08 -0.04 0.06 0.06 0.02 -0.04 0.04 0.01 -0.02 8 6 -0.08 -0.05 0.03 0.06 0.04 0.00 0.00 -0.01 -0.07 9 1 0.04 -0.04 0.08 0.00 0.02 -0.05 0.01 0.02 -0.02 10 1 -0.06 0.13 0.18 -0.02 -0.13 -0.23 0.26 0.09 0.35 11 1 0.14 -0.03 0.08 -0.15 -0.04 -0.16 0.17 0.14 0.38 12 1 -0.02 0.17 0.16 -0.08 -0.14 -0.23 0.28 0.09 0.43 13 1 0.10 0.03 0.04 -0.05 -0.02 -0.05 0.04 0.02 0.11 14 8 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.03 0.04 0.00 15 6 0.01 0.00 0.00 0.12 -0.08 -0.06 0.03 0.01 0.02 16 6 -0.02 0.01 0.03 -0.04 0.03 0.05 0.02 -0.03 0.06 17 6 -0.02 0.02 0.03 0.01 -0.01 0.03 0.03 -0.04 0.09 18 6 -0.04 0.02 0.01 -0.09 0.04 0.03 -0.06 -0.04 -0.03 19 6 -0.03 0.03 0.01 0.01 0.04 -0.01 0.05 0.10 -0.04 20 6 -0.02 0.03 0.01 -0.03 0.07 0.01 0.03 0.09 -0.05 21 1 0.21 -0.18 -0.14 0.05 -0.02 -0.05 0.02 0.04 -0.07 22 1 0.31 -0.22 -0.18 0.36 -0.20 -0.17 0.17 0.09 0.06 23 1 0.31 -0.25 -0.21 0.30 -0.27 -0.21 -0.02 -0.07 -0.04 24 1 0.30 -0.21 -0.17 0.35 -0.22 -0.16 0.12 0.03 0.09 25 1 0.21 -0.17 -0.13 0.03 -0.05 -0.03 -0.03 -0.03 0.01 26 8 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.04 27 1 0.00 0.01 -0.03 0.00 0.03 -0.03 0.01 0.12 -0.11 28 1 0.08 -0.05 -0.13 -0.27 -0.05 0.05 -0.17 -0.13 0.01 28 29 30 A A A Frequencies -- 865.3665 867.6416 869.4801 Red. masses -- 1.9306 1.4898 1.3453 Frc consts -- 0.8518 0.6608 0.5992 IR Inten -- 4.0863 1.6476 1.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.06 -0.03 -0.08 -0.03 -0.02 -0.05 -0.02 2 6 -0.07 -0.06 -0.11 0.04 0.04 0.06 0.02 0.02 0.04 3 6 0.04 0.02 0.06 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 4 6 0.03 0.02 0.05 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.02 0.02 0.03 0.02 0.01 0.04 0.02 0.01 0.04 6 6 -0.02 -0.01 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 7 6 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 -0.02 -0.01 -0.04 8 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 9 1 0.11 0.07 0.20 0.14 0.09 0.25 0.13 0.08 0.23 10 1 0.26 0.15 0.47 0.13 0.08 0.24 0.13 0.08 0.24 11 1 0.11 0.06 0.21 -0.03 -0.01 -0.06 -0.02 -0.01 -0.03 12 1 -0.11 -0.05 -0.19 -0.16 -0.11 -0.31 -0.15 -0.10 -0.29 13 1 -0.21 -0.13 -0.39 -0.12 -0.09 -0.21 -0.11 -0.09 -0.21 14 8 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 15 6 0.07 -0.03 -0.03 -0.04 0.02 0.02 -0.03 0.01 0.01 16 6 -0.02 0.02 -0.03 -0.03 0.02 0.04 0.04 -0.03 -0.01 17 6 -0.03 0.03 -0.05 -0.03 0.02 0.06 0.05 -0.04 -0.01 18 6 -0.01 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 19 6 -0.03 -0.06 0.02 0.06 0.01 -0.04 -0.03 0.06 0.02 20 6 -0.01 -0.04 0.02 0.04 0.00 -0.03 -0.03 0.04 0.01 21 1 -0.13 0.07 0.10 -0.17 0.17 0.10 0.29 -0.22 -0.19 22 1 -0.04 -0.09 -0.06 -0.25 0.28 0.22 0.29 -0.18 -0.15 23 1 0.18 -0.10 -0.10 -0.11 0.06 0.06 -0.07 0.04 0.04 24 1 0.06 -0.12 -0.14 0.26 -0.15 -0.10 -0.30 0.26 0.23 25 1 -0.05 0.05 0.01 0.29 -0.23 -0.17 -0.22 0.17 0.15 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 -0.14 0.16 0.01 0.09 -0.10 0.00 0.06 -0.06 28 1 0.14 0.15 0.07 -0.09 -0.09 -0.05 -0.06 -0.06 -0.03 31 32 33 A A A Frequencies -- 940.6567 958.2708 979.1982 Red. masses -- 1.4405 1.4461 1.3414 Frc consts -- 0.7510 0.7824 0.7578 IR Inten -- 1.1226 2.5858 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.01 0.03 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.03 0.02 0.06 0.00 0.00 0.00 4 6 0.01 0.01 0.02 -0.06 -0.03 -0.09 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 0.02 0.01 0.03 0.00 0.00 0.00 6 6 -0.02 0.00 -0.02 0.05 0.03 0.08 0.01 0.00 0.00 7 6 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.00 0.00 0.00 8 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 0.00 0.00 -0.01 9 1 -0.04 -0.02 -0.09 0.17 0.10 0.28 0.02 0.01 0.02 10 1 0.02 -0.02 -0.02 0.10 0.07 0.18 0.00 0.00 0.00 11 1 0.05 0.03 0.12 -0.26 -0.16 -0.49 -0.01 -0.01 -0.03 12 1 0.02 0.01 0.04 -0.07 -0.05 -0.14 0.01 0.01 0.02 13 1 -0.05 -0.04 -0.10 0.28 0.21 0.53 0.00 0.00 0.01 14 8 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.06 -0.03 -0.03 0.03 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.07 0.05 0.04 -0.01 0.01 0.00 -0.07 0.05 0.04 17 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.06 -0.05 -0.04 18 6 0.08 -0.05 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.06 0.05 0.04 20 6 -0.07 0.05 0.04 -0.02 0.01 0.01 0.06 -0.05 -0.04 21 1 0.36 -0.31 -0.23 0.05 -0.06 -0.04 -0.35 0.29 0.23 22 1 0.02 -0.04 -0.03 -0.01 -0.01 -0.01 0.32 -0.25 -0.21 23 1 -0.43 0.34 0.28 -0.06 0.06 0.04 -0.01 0.01 0.00 24 1 0.03 -0.04 -0.04 0.03 -0.03 -0.03 -0.32 0.26 0.21 25 1 0.34 -0.27 -0.24 0.04 -0.03 -0.03 0.37 -0.29 -0.25 26 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 27 1 -0.01 -0.05 0.06 0.00 -0.04 0.04 0.00 0.00 0.00 28 1 -0.04 0.01 0.01 0.03 0.03 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 987.3643 999.3845 1010.1311 Red. masses -- 1.3544 1.2565 1.2821 Frc consts -- 0.7779 0.7394 0.7708 IR Inten -- 0.3859 0.2316 0.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.01 3 6 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.02 4 6 0.03 0.02 0.06 -0.01 0.00 0.00 0.01 0.01 0.02 5 6 -0.05 -0.03 -0.08 0.00 0.01 0.00 -0.03 -0.01 -0.05 6 6 0.02 0.02 0.05 0.00 0.00 0.00 0.03 0.02 0.06 7 6 0.02 0.01 0.04 -0.01 0.00 0.01 -0.04 -0.03 -0.08 8 6 -0.04 -0.03 -0.09 0.00 0.00 0.00 0.03 0.02 0.07 9 1 0.28 0.16 0.46 0.00 0.00 0.00 -0.26 -0.14 -0.42 10 1 -0.11 -0.08 -0.21 -0.02 0.00 0.00 0.26 0.16 0.48 11 1 -0.16 -0.09 -0.28 0.02 0.01 0.01 -0.21 -0.13 -0.38 12 1 0.27 0.15 0.48 -0.01 0.00 -0.01 0.16 0.11 0.31 13 1 -0.17 -0.14 -0.33 -0.01 0.01 0.00 -0.09 -0.07 -0.18 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.04 0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.05 -0.04 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.04 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 21 1 0.02 -0.01 -0.01 -0.23 0.20 0.15 0.00 0.00 0.01 22 1 -0.01 0.00 0.00 0.35 -0.27 -0.22 0.00 0.00 0.00 23 1 -0.01 0.01 0.01 -0.35 0.27 0.23 -0.01 0.00 0.00 24 1 0.02 -0.02 -0.02 0.35 -0.27 -0.22 0.01 0.00 0.00 25 1 -0.02 0.02 0.01 -0.23 0.18 0.16 -0.01 0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 28 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 37 38 39 A A A Frequencies -- 1017.8647 1019.6116 1043.7803 Red. masses -- 6.2368 6.1661 5.5928 Frc consts -- 3.8071 3.7769 3.5900 IR Inten -- 1.1331 0.6889 12.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.21 0.11 0.04 2 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.21 -0.04 -0.11 3 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.21 -0.15 -0.06 4 6 0.06 0.03 -0.05 0.30 0.13 -0.21 0.01 -0.05 0.01 5 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.06 0.25 -0.11 6 6 -0.06 0.05 0.01 -0.27 0.24 0.07 -0.08 0.10 0.01 7 6 0.02 0.01 -0.01 0.05 0.02 -0.04 -0.24 -0.13 0.18 8 6 -0.01 -0.07 0.03 -0.04 -0.36 0.15 0.03 -0.06 0.00 9 1 -0.01 -0.07 0.05 -0.10 -0.37 0.15 0.21 -0.09 -0.04 10 1 0.01 0.01 -0.03 0.03 0.07 -0.01 -0.20 -0.29 0.19 11 1 -0.05 0.05 0.03 -0.28 0.24 0.06 -0.04 0.19 -0.03 12 1 -0.03 -0.03 -0.01 -0.06 -0.04 0.03 0.31 0.20 -0.24 13 1 0.08 0.06 -0.01 0.30 0.20 -0.20 0.04 -0.11 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 15 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.04 16 6 0.15 0.32 -0.16 -0.03 -0.07 0.03 -0.02 0.03 0.00 17 6 0.01 -0.03 0.06 -0.01 0.01 -0.01 0.02 -0.03 0.05 18 6 -0.26 -0.18 -0.19 0.06 0.04 0.04 0.00 0.00 0.00 19 6 0.02 0.05 -0.03 -0.01 -0.01 0.01 0.02 0.04 -0.03 20 6 0.11 -0.15 0.35 -0.01 0.03 -0.08 -0.02 0.00 0.03 21 1 0.08 -0.20 0.35 -0.07 0.10 -0.04 0.09 -0.12 -0.06 22 1 -0.01 0.03 -0.06 0.04 -0.04 -0.01 -0.04 0.07 -0.04 23 1 -0.28 -0.17 -0.19 0.04 0.05 0.05 0.02 0.00 -0.01 24 1 0.00 -0.07 0.03 0.01 0.01 -0.02 -0.05 -0.03 0.07 25 1 0.11 0.35 -0.19 -0.04 -0.07 0.04 0.07 -0.07 -0.10 26 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 0.03 27 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.02 0.07 -0.07 28 1 0.02 0.00 0.00 0.02 0.00 -0.01 -0.19 0.10 0.08 40 41 42 A A A Frequencies -- 1058.8799 1067.3047 1093.8850 Red. masses -- 2.3319 2.1444 2.6730 Frc consts -- 1.5404 1.4393 1.8845 IR Inten -- 8.6895 5.8311 31.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.11 -0.06 0.00 0.01 -0.13 0.20 2 6 -0.02 0.01 0.01 -0.12 0.03 0.05 0.02 0.00 -0.04 3 6 -0.01 0.01 0.00 -0.09 0.06 0.03 0.05 -0.02 -0.01 4 6 0.00 -0.03 0.00 0.00 -0.07 0.01 -0.02 0.01 0.00 5 6 0.02 0.04 -0.02 0.06 0.06 -0.05 -0.01 0.00 0.01 6 6 -0.04 0.03 0.01 -0.09 0.07 0.03 0.02 -0.01 -0.01 7 6 -0.03 -0.04 0.02 -0.01 -0.08 0.03 -0.02 0.01 0.01 8 6 0.02 0.01 -0.01 0.06 0.04 -0.04 -0.01 -0.02 0.01 9 1 0.13 -0.02 -0.08 0.37 -0.04 -0.23 -0.06 0.00 0.06 10 1 0.03 -0.16 0.04 0.15 -0.44 0.08 -0.07 0.10 -0.01 11 1 -0.04 0.03 0.02 -0.12 0.04 0.06 0.05 0.03 -0.04 12 1 0.13 0.01 -0.09 0.34 -0.01 -0.21 -0.05 0.00 0.02 13 1 0.06 -0.14 0.04 0.17 -0.38 0.09 -0.03 0.10 0.03 14 8 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.02 -0.01 15 6 0.02 0.02 0.03 -0.01 0.02 0.02 0.04 -0.02 0.08 16 6 0.04 -0.01 0.06 0.00 0.00 -0.03 0.06 0.09 -0.01 17 6 -0.01 0.12 -0.16 -0.01 -0.03 0.03 -0.05 0.00 -0.09 18 6 -0.10 -0.08 -0.07 0.04 0.02 0.03 0.01 -0.05 0.07 19 6 -0.03 -0.14 0.12 0.00 0.03 -0.03 0.03 0.06 -0.02 20 6 0.04 0.07 -0.02 -0.01 -0.03 0.00 -0.06 -0.02 -0.08 21 1 0.23 0.30 0.01 -0.15 -0.09 0.02 -0.35 -0.33 -0.10 22 1 0.18 -0.11 0.43 -0.06 0.02 -0.15 0.12 0.07 0.09 23 1 -0.11 -0.11 -0.05 0.04 0.02 0.04 -0.02 -0.35 0.40 24 1 0.21 0.39 -0.14 -0.09 -0.16 0.01 -0.26 -0.22 -0.12 25 1 0.22 0.02 0.32 -0.11 0.03 -0.09 0.19 0.11 0.15 26 8 -0.01 0.01 -0.02 -0.02 0.03 -0.03 -0.04 0.09 -0.13 27 1 -0.01 0.03 -0.05 -0.01 -0.05 0.05 -0.03 0.02 -0.07 28 1 -0.03 -0.06 0.02 0.09 -0.06 -0.02 -0.06 -0.14 0.18 43 44 45 A A A Frequencies -- 1115.9969 1129.5358 1189.9654 Red. masses -- 1.5659 2.1306 1.8541 Frc consts -- 1.1491 1.6016 1.5469 IR Inten -- 2.5020 7.0463 53.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.13 0.16 -0.07 0.01 -0.08 2 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 0.00 3 6 -0.01 0.07 -0.02 0.04 -0.02 -0.01 -0.03 0.02 0.01 4 6 -0.10 0.04 0.05 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.10 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.04 0.06 -0.04 0.01 0.00 0.00 -0.01 -0.01 0.01 7 6 -0.05 0.00 0.03 -0.02 0.00 0.01 0.00 0.02 -0.01 8 6 0.06 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.49 -0.20 -0.23 -0.05 0.01 0.04 0.11 -0.02 -0.07 10 1 -0.15 0.22 0.02 -0.04 0.05 0.00 -0.04 0.11 -0.02 11 1 0.27 0.39 -0.28 0.03 0.02 -0.02 -0.08 -0.10 0.07 12 1 0.23 -0.15 -0.07 -0.04 0.01 0.01 0.03 -0.01 -0.01 13 1 -0.24 0.32 0.00 0.00 0.04 0.03 0.03 -0.07 -0.01 14 8 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.05 0.05 0.01 0.16 0.11 0.09 16 6 0.00 0.00 0.00 -0.06 -0.05 -0.04 0.01 0.02 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.04 -0.04 0.00 -0.06 18 6 0.00 0.00 0.00 0.01 0.05 -0.04 0.01 0.02 0.00 19 6 0.00 0.00 0.00 -0.05 -0.07 0.01 -0.02 -0.05 0.03 20 6 0.00 0.00 0.00 0.07 0.02 0.08 0.00 -0.02 0.02 21 1 0.01 0.00 0.00 0.26 0.23 0.10 -0.34 -0.42 -0.01 22 1 0.00 0.00 0.00 -0.21 -0.09 -0.21 0.05 -0.05 0.14 23 1 0.00 0.01 -0.01 0.04 0.33 -0.34 0.02 0.15 -0.14 24 1 0.01 0.01 0.00 0.09 0.07 0.05 -0.16 -0.14 -0.08 25 1 0.00 0.00 0.00 -0.33 -0.09 -0.39 -0.11 0.00 -0.19 26 8 0.00 0.00 0.00 -0.03 0.06 -0.09 -0.01 -0.06 0.04 27 1 0.00 -0.01 0.01 -0.03 0.12 -0.17 -0.02 0.43 -0.45 28 1 0.03 0.02 -0.02 -0.03 -0.16 0.26 0.11 0.05 0.04 46 47 48 A A A Frequencies -- 1193.6511 1194.6070 1213.0165 Red. masses -- 1.1410 1.1315 1.1508 Frc consts -- 0.9578 0.9514 0.9977 IR Inten -- 3.0733 4.7351 36.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.00 0.02 0.02 -0.01 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.05 0.00 5 6 -0.01 0.00 0.00 0.03 0.00 -0.02 0.04 -0.01 -0.02 6 6 0.01 0.01 -0.01 -0.03 -0.04 0.03 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.02 0.05 0.00 0.01 -0.03 0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 9 1 -0.08 0.02 0.04 0.20 -0.04 -0.10 -0.37 0.08 0.19 10 1 0.05 -0.13 0.01 -0.21 0.49 -0.05 0.11 -0.27 0.03 11 1 0.08 0.12 -0.09 -0.32 -0.46 0.33 -0.03 -0.06 0.04 12 1 -0.07 0.02 0.03 0.34 -0.08 -0.16 0.46 -0.11 -0.21 13 1 0.00 0.00 0.00 -0.03 0.08 -0.01 -0.20 0.43 -0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.00 0.01 0.01 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 17 6 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.01 0.02 0.00 18 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.03 0.02 0.03 0.01 0.01 0.00 0.01 0.00 0.02 20 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 21 1 -0.06 -0.07 -0.01 0.04 0.05 0.00 -0.16 -0.17 -0.01 22 1 0.30 0.05 0.40 0.07 0.02 0.08 0.12 0.01 0.16 23 1 0.04 0.44 -0.47 0.01 0.09 -0.10 0.00 0.00 0.01 24 1 -0.28 -0.33 -0.03 -0.05 -0.07 0.00 0.15 0.18 0.02 25 1 0.13 0.01 0.18 0.05 0.00 0.08 -0.15 -0.02 -0.20 26 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 27 1 0.00 -0.07 0.07 0.00 -0.07 0.07 0.00 -0.05 0.06 28 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.03 -0.03 49 50 51 A A A Frequencies -- 1218.3804 1238.8931 1275.9314 Red. masses -- 1.2124 1.4378 2.7861 Frc consts -- 1.0604 1.3002 2.6724 IR Inten -- 2.1321 23.3923 143.4591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.02 -0.01 -0.06 -0.14 -0.02 0.08 2 6 0.00 0.00 0.00 -0.06 0.02 0.02 0.22 -0.07 -0.09 3 6 0.00 0.00 0.00 0.06 -0.06 -0.01 -0.15 0.16 0.02 4 6 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 5 6 -0.02 0.01 0.01 -0.01 0.03 0.00 0.02 -0.06 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 0.02 0.00 -0.02 0.01 0.01 0.05 0.00 -0.03 8 6 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.05 0.01 0.02 9 1 0.19 -0.04 -0.09 0.05 -0.02 -0.02 0.00 0.01 -0.01 10 1 -0.07 0.16 -0.02 -0.08 0.12 0.00 0.14 -0.20 -0.01 11 1 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.03 -0.04 0.03 12 1 -0.24 0.06 0.11 -0.14 0.06 0.06 0.21 -0.11 -0.08 13 1 0.10 -0.21 0.03 -0.01 0.04 -0.01 0.12 -0.27 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 15 6 -0.04 -0.03 -0.03 0.04 0.05 0.11 0.03 -0.05 0.09 16 6 -0.04 -0.01 -0.05 0.01 0.01 -0.01 -0.01 0.02 -0.04 17 6 0.04 0.03 0.02 -0.01 0.01 -0.03 0.01 0.03 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 19 6 0.03 0.02 0.03 -0.03 -0.03 -0.01 -0.02 0.00 -0.02 20 6 -0.03 -0.04 -0.01 0.03 0.02 0.00 0.02 0.04 -0.01 21 1 -0.24 -0.27 -0.03 -0.05 0.00 0.01 0.10 0.10 -0.01 22 1 0.28 0.05 0.36 -0.04 -0.03 -0.02 0.05 0.01 0.07 23 1 0.00 0.00 0.00 0.01 0.04 -0.04 0.01 0.05 -0.06 24 1 0.33 0.37 0.06 -0.13 -0.11 -0.05 -0.08 -0.08 -0.03 25 1 -0.25 -0.04 -0.32 -0.12 0.02 -0.16 -0.12 -0.01 -0.21 26 8 0.00 0.01 -0.01 0.02 0.01 0.01 0.03 0.01 -0.02 27 1 0.00 -0.09 0.09 0.02 -0.33 0.36 0.02 -0.30 0.30 28 1 0.01 0.01 -0.02 -0.64 -0.20 -0.37 -0.07 0.16 -0.55 52 53 54 A A A Frequencies -- 1328.2419 1351.7945 1361.7249 Red. masses -- 1.5123 2.2066 3.2145 Frc consts -- 1.5719 2.3758 3.5119 IR Inten -- 53.5843 2.8018 13.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.01 0.00 0.00 0.00 -0.09 -0.09 0.04 2 6 0.09 -0.04 -0.07 -0.03 0.00 0.01 0.02 0.00 0.00 3 6 -0.07 0.03 0.03 0.11 0.17 -0.12 -0.05 -0.07 0.05 4 6 -0.01 0.03 -0.01 0.00 -0.06 0.02 -0.01 0.04 -0.01 5 6 0.02 -0.02 0.00 -0.10 0.01 0.06 0.06 -0.01 -0.03 6 6 0.00 -0.01 0.00 0.02 0.04 -0.02 -0.02 -0.03 0.02 7 6 0.02 0.02 -0.01 0.03 -0.11 0.02 -0.02 0.06 -0.01 8 6 -0.01 0.01 0.00 -0.03 -0.01 0.02 0.03 0.00 -0.02 9 1 0.09 -0.01 -0.04 -0.39 0.07 0.20 0.12 -0.02 -0.06 10 1 0.07 -0.12 0.00 -0.19 0.38 -0.03 0.07 -0.15 0.01 11 1 -0.01 -0.01 0.01 0.05 0.08 -0.05 -0.01 -0.02 0.01 12 1 0.03 -0.03 -0.01 0.33 -0.10 -0.15 -0.14 0.04 0.06 13 1 0.02 -0.04 0.00 0.19 -0.48 0.08 -0.05 0.14 -0.02 14 8 -0.02 -0.03 0.03 0.01 -0.03 0.01 0.00 0.02 -0.01 15 6 -0.03 0.05 -0.04 0.01 0.07 -0.06 0.05 0.17 -0.14 16 6 0.01 -0.01 0.02 0.02 0.00 0.04 0.08 0.01 0.11 17 6 -0.01 -0.03 0.01 -0.04 -0.04 0.00 -0.11 -0.13 -0.02 18 6 0.00 0.01 -0.01 0.00 0.02 -0.03 0.01 0.08 -0.09 19 6 0.02 0.00 0.03 0.03 0.00 0.05 0.09 -0.01 0.15 20 6 -0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.07 -0.09 0.00 21 1 -0.07 -0.06 0.01 -0.09 -0.10 0.00 -0.13 -0.17 -0.01 22 1 -0.03 0.00 -0.04 -0.09 -0.02 -0.11 -0.24 -0.06 -0.31 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.07 0.08 0.02 0.08 0.09 0.01 0.18 0.22 0.02 25 1 0.05 0.01 0.09 0.05 0.00 0.08 0.07 0.00 0.10 26 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.01 27 1 0.00 0.11 -0.12 0.01 -0.05 0.06 0.02 -0.30 0.33 28 1 -0.72 -0.37 0.45 -0.11 -0.03 -0.06 0.14 0.11 -0.42 55 56 57 A A A Frequencies -- 1367.9259 1370.3144 1413.1667 Red. masses -- 1.5233 2.3984 1.3832 Frc consts -- 1.6794 2.6535 1.6275 IR Inten -- 3.2111 3.5305 6.2244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 0.01 0.00 0.09 0.04 0.12 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 0.02 0.01 -0.01 0.00 4 6 -0.01 0.02 0.00 -0.08 0.15 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.09 -0.03 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 -0.09 -0.12 0.09 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 8 6 0.03 -0.01 -0.01 0.17 -0.06 -0.07 0.00 0.00 0.00 9 1 -0.08 0.01 0.04 -0.46 0.08 0.23 0.01 0.00 0.00 10 1 -0.03 0.05 0.00 -0.11 0.21 -0.01 0.00 -0.01 0.00 11 1 0.03 0.05 -0.03 0.19 0.29 -0.20 0.00 -0.01 0.01 12 1 0.04 -0.01 -0.02 0.12 -0.03 -0.06 -0.01 0.00 0.00 13 1 0.04 -0.10 0.01 0.22 -0.52 0.08 -0.01 0.05 0.01 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 -0.02 0.03 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 16 6 0.07 0.03 0.08 -0.02 -0.01 -0.03 0.00 0.00 0.00 17 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 18 6 0.01 0.08 -0.08 0.00 -0.02 0.03 0.00 0.01 -0.01 19 6 0.02 0.01 0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 20 6 -0.08 -0.09 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.00 21 1 0.36 0.42 0.02 -0.08 -0.09 0.00 0.05 0.06 0.01 22 1 0.19 0.04 0.24 -0.03 -0.01 -0.04 0.02 0.01 0.01 23 1 -0.02 -0.23 0.25 0.01 0.06 -0.06 0.00 0.00 0.00 24 1 -0.18 -0.21 -0.04 0.03 0.04 0.01 0.03 0.03 0.01 25 1 -0.32 -0.03 -0.46 0.07 0.01 0.11 0.02 0.01 0.03 26 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 27 1 0.00 0.05 -0.06 0.00 0.03 -0.03 -0.03 0.38 -0.43 28 1 0.01 -0.02 0.11 -0.02 0.01 -0.04 -0.27 0.12 -0.73 58 59 60 A A A Frequencies -- 1494.5526 1498.2571 1538.3750 Red. masses -- 2.2511 2.2524 2.1480 Frc consts -- 2.9625 2.9790 2.9951 IR Inten -- 19.5474 10.8682 0.4391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 2 6 -0.03 0.02 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 3 6 0.09 0.11 -0.08 0.02 0.03 -0.02 0.11 -0.08 -0.03 4 6 -0.10 0.01 0.05 -0.02 0.00 0.01 -0.01 0.12 -0.03 5 6 0.11 -0.09 -0.03 0.03 -0.02 -0.01 -0.12 0.00 0.07 6 6 0.05 0.09 -0.06 0.01 0.02 -0.01 0.06 -0.07 -0.01 7 6 -0.10 0.09 0.03 -0.02 0.02 0.01 -0.02 0.14 -0.04 8 6 0.03 -0.10 0.02 0.01 -0.02 0.00 -0.11 -0.02 0.07 9 1 -0.14 -0.07 0.10 -0.04 -0.01 0.03 0.39 -0.14 -0.17 10 1 0.09 -0.39 0.08 0.02 -0.08 0.02 0.23 -0.41 0.01 11 1 -0.31 -0.43 0.31 -0.07 -0.10 0.07 0.10 -0.06 -0.04 12 1 -0.40 0.01 0.21 -0.10 0.00 0.05 0.41 -0.14 -0.18 13 1 -0.02 -0.20 0.08 -0.01 -0.04 0.02 0.24 -0.42 0.02 14 8 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.02 -0.03 0.00 -0.11 0.12 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 0.06 0.08 -0.01 0.00 0.00 0.01 17 6 0.03 0.02 0.02 -0.10 -0.07 -0.07 0.00 0.01 0.00 18 6 0.00 0.02 -0.02 -0.01 -0.09 0.09 0.00 -0.01 0.00 19 6 -0.02 -0.02 -0.02 0.10 0.08 0.06 0.00 0.00 0.00 20 6 0.02 0.00 0.02 -0.07 -0.02 -0.09 0.00 0.00 0.00 21 1 -0.03 -0.06 0.02 0.12 0.21 -0.08 -0.02 -0.01 0.00 22 1 0.04 -0.01 0.08 -0.17 0.05 -0.33 -0.01 0.00 -0.02 23 1 -0.01 -0.10 0.11 0.04 0.43 -0.45 0.00 0.00 -0.01 24 1 -0.06 -0.09 0.01 0.24 0.35 -0.04 -0.01 -0.01 -0.01 25 1 0.01 -0.02 0.04 -0.05 0.08 -0.18 -0.01 0.00 -0.02 26 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.01 -0.01 0.06 -0.07 0.00 0.00 0.00 28 1 -0.02 0.00 -0.01 0.04 0.01 0.10 0.03 0.01 -0.01 61 62 63 A A A Frequencies -- 1544.7803 1635.4025 1643.4290 Red. masses -- 2.1810 5.3392 5.6550 Frc consts -- 3.0665 8.4135 8.9988 IR Inten -- 15.3101 9.6327 1.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 -0.06 0.02 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.13 -0.19 0.14 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.01 0.20 -0.07 0.00 0.01 0.00 5 6 0.01 0.00 0.00 -0.16 -0.10 0.12 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.19 0.25 -0.19 0.00 0.01 0.00 7 6 0.00 -0.01 0.00 -0.07 -0.15 0.09 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.17 0.04 -0.11 0.00 0.01 0.00 9 1 -0.01 0.01 0.00 -0.22 0.14 0.08 0.01 0.01 0.00 10 1 -0.01 0.02 0.00 -0.18 0.05 0.08 -0.01 0.02 0.00 11 1 0.00 0.01 0.00 -0.26 -0.40 0.27 -0.01 0.00 0.01 12 1 -0.02 0.01 0.01 0.18 -0.21 -0.03 -0.01 0.00 0.01 13 1 -0.01 0.02 0.00 0.23 -0.25 -0.03 0.01 -0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 15 6 -0.10 -0.07 -0.06 0.00 0.00 0.00 0.03 0.21 -0.21 16 6 0.05 -0.03 0.11 0.00 0.00 0.00 0.05 -0.08 0.18 17 6 0.08 0.12 -0.03 0.00 0.00 0.00 0.07 0.18 -0.11 18 6 -0.07 -0.06 -0.04 0.00 0.00 0.00 -0.02 -0.25 0.27 19 6 0.07 -0.01 0.13 0.00 0.00 0.00 -0.03 0.11 -0.19 20 6 0.05 0.10 -0.04 0.00 0.00 0.00 -0.09 -0.19 0.09 21 1 -0.29 -0.29 -0.09 -0.01 0.00 0.00 0.23 0.18 0.13 22 1 -0.30 -0.07 -0.37 0.00 0.00 0.00 0.18 0.16 0.09 23 1 -0.09 -0.04 -0.09 0.00 -0.01 0.01 0.03 0.34 -0.37 24 1 -0.31 -0.33 -0.09 0.00 0.00 0.00 -0.17 -0.08 -0.16 25 1 -0.31 -0.08 -0.37 0.00 0.00 0.00 -0.20 -0.12 -0.16 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 27 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.04 0.05 28 1 0.02 0.02 0.02 0.00 -0.01 0.01 -0.05 -0.02 -0.09 64 65 66 A A A Frequencies -- 1656.8930 1663.5687 1751.8887 Red. masses -- 5.4473 5.4305 11.6083 Frc consts -- 8.8110 8.8546 20.9909 IR Inten -- 29.9002 6.2750 145.1011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.03 0.03 2 6 0.01 -0.06 0.02 -0.01 0.02 -0.01 0.04 0.68 -0.34 3 6 -0.12 0.14 0.02 0.00 0.00 0.00 -0.06 -0.08 0.06 4 6 0.17 -0.24 -0.01 0.01 -0.01 0.00 0.05 -0.02 -0.02 5 6 -0.23 0.13 0.08 -0.01 0.01 0.00 -0.06 0.01 0.03 6 6 0.10 -0.10 -0.02 0.01 0.00 0.00 0.03 0.02 -0.02 7 6 -0.17 0.25 0.01 -0.01 0.01 0.00 -0.03 0.00 0.02 8 6 0.24 -0.14 -0.08 0.01 -0.01 0.00 0.08 0.01 -0.05 9 1 -0.32 -0.04 0.19 -0.02 0.00 0.01 -0.11 0.07 0.04 10 1 0.08 -0.37 0.08 0.00 -0.02 0.00 -0.04 0.03 0.02 11 1 0.13 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.04 0.02 12 1 0.30 0.01 -0.16 0.01 0.00 -0.01 0.06 -0.01 -0.03 13 1 -0.11 0.38 -0.08 0.00 0.02 0.00 0.01 0.09 -0.03 14 8 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.45 0.23 15 6 0.00 0.00 -0.01 0.14 0.10 0.10 -0.02 -0.02 -0.02 16 6 0.01 0.00 0.01 -0.21 -0.09 -0.21 0.01 0.01 0.01 17 6 -0.01 0.00 -0.01 0.20 0.18 0.09 -0.01 -0.01 0.00 18 6 0.00 -0.01 0.01 -0.10 -0.06 -0.08 0.01 0.01 0.00 19 6 -0.01 0.00 -0.01 0.19 0.08 0.20 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.01 -0.20 -0.19 -0.09 0.02 0.02 0.01 21 1 0.00 -0.01 0.01 0.22 0.31 -0.04 -0.02 -0.03 0.00 22 1 0.01 0.00 0.01 -0.16 0.03 -0.29 0.01 0.00 0.02 23 1 0.01 0.01 -0.01 -0.11 -0.10 -0.06 0.01 -0.01 0.01 24 1 0.00 0.01 -0.01 -0.19 -0.29 0.05 0.02 0.02 0.00 25 1 -0.02 0.00 -0.03 0.22 -0.04 0.38 0.04 0.00 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 27 1 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.03 28 1 -0.03 -0.02 0.03 -0.03 -0.02 -0.01 0.19 0.13 -0.18 67 68 69 A A A Frequencies -- 3021.3493 3181.6576 3185.1298 Red. masses -- 1.0842 1.0850 1.0858 Frc consts -- 5.8315 6.4715 6.4899 IR Inten -- 27.9783 0.4718 0.4138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.10 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.15 0.27 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 -0.46 -0.13 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.43 -0.16 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.03 -0.09 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.23 -0.47 0.22 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.44 0.30 0.31 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.15 0.17 -0.43 0.00 0.00 0.00 25 1 0.00 0.01 0.00 -0.09 -0.18 0.08 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.36 -0.90 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3190.9114 3197.0722 3201.5952 Red. masses -- 1.0888 1.0902 1.0925 Frc consts -- 6.5316 6.5656 6.5982 IR Inten -- 13.5091 18.0202 22.4153 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 -0.06 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 -0.16 0.06 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.55 0.20 -0.37 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 -0.05 -0.01 0.01 -0.01 0.00 12 1 0.00 0.00 0.00 0.04 0.64 -0.23 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.06 -0.02 0.04 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.05 0.02 17 6 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 19 6 0.02 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.02 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.03 0.04 -0.10 0.00 0.00 0.00 0.03 -0.04 0.10 22 1 -0.26 -0.53 0.24 0.00 0.00 0.00 0.17 0.34 -0.16 23 1 0.03 0.02 0.02 0.00 0.00 0.00 0.42 0.29 0.30 24 1 0.19 -0.22 0.56 0.00 0.00 0.00 -0.02 0.01 -0.04 25 1 0.17 0.35 -0.16 0.00 0.00 0.00 0.27 0.56 -0.26 26 8 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 74 75 A A A Frequencies -- 3208.1751 3210.1737 3226.4155 Red. masses -- 1.0955 1.0968 1.0927 Frc consts -- 6.6431 6.6592 6.7016 IR Inten -- 26.2679 19.8968 7.1060 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 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 8 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.08 0.03 9 1 -0.01 -0.19 0.07 0.00 0.01 0.00 0.04 0.90 -0.33 10 1 0.33 0.13 -0.22 -0.01 0.00 0.01 0.21 0.07 -0.14 11 1 0.51 -0.45 -0.13 -0.02 0.01 0.00 0.06 -0.05 -0.01 12 1 -0.04 -0.50 0.19 0.00 0.02 -0.01 0.00 -0.04 0.02 13 1 0.06 0.03 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 -0.04 0.09 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.09 0.19 -0.09 0.00 0.00 0.00 23 1 0.01 0.01 0.01 0.36 0.25 0.26 0.00 0.00 0.00 24 1 0.01 -0.01 0.02 0.18 -0.21 0.53 0.00 0.00 0.00 25 1 -0.01 -0.02 0.01 -0.23 -0.47 0.21 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 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 0.00 76 77 78 A A A Frequencies -- 3232.1156 3256.5564 3756.9280 Red. masses -- 1.0917 1.0917 1.0666 Frc consts -- 6.7192 6.8213 8.8702 IR Inten -- 3.4752 1.7995 30.2890 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 -0.07 -0.03 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.78 0.29 -0.53 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.29 -0.33 0.87 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.08 -0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 -0.55 -0.54 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1937.238955349.256115682.71440 X 1.00000 -0.00071 0.00090 Y 0.00073 0.99956 -0.02981 Z -0.00087 0.02981 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04471 0.01619 0.01524 Rotational constants (GHZ): 0.93160 0.33738 0.31758 Zero-point vibrational energy 589920.4 (Joules/Mol) 140.99435 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.20 46.79 70.43 156.47 213.29 (Kelvin) 250.73 294.76 360.47 380.03 432.37 541.42 594.31 599.00 606.53 648.27 664.89 733.23 890.20 908.80 912.41 949.34 1004.96 1025.34 1033.31 1054.51 1122.21 1143.85 1245.07 1248.34 1250.99 1353.39 1378.74 1408.85 1420.60 1437.89 1453.35 1464.48 1466.99 1501.77 1523.49 1535.61 1573.85 1605.67 1625.15 1712.09 1717.40 1718.77 1745.26 1752.98 1782.49 1835.78 1911.04 1944.93 1959.22 1968.14 1971.57 2033.23 2150.33 2155.66 2213.38 2222.59 2352.98 2364.52 2383.90 2393.50 2520.57 4347.04 4577.69 4582.69 4591.00 4599.87 4606.38 4615.84 4618.72 4642.09 4650.29 4685.45 5405.37 Zero-point correction= 0.224689 (Hartree/Particle) Thermal correction to Energy= 0.237956 Thermal correction to Enthalpy= 0.238900 Thermal correction to Gibbs Free Energy= 0.183056 Sum of electronic and zero-point Energies= -690.924297 Sum of electronic and thermal Energies= -690.911030 Sum of electronic and thermal Enthalpies= -690.910086 Sum of electronic and thermal Free Energies= -690.965930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.320 51.836 117.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.443 Vibrational 147.542 45.875 43.132 Vibration 1 0.593 1.985 6.124 Vibration 2 0.594 1.983 5.669 Vibration 3 0.595 1.978 4.859 Vibration 4 0.606 1.942 3.291 Vibration 5 0.618 1.905 2.695 Vibration 6 0.627 1.874 2.389 Vibration 7 0.640 1.833 2.089 Vibration 8 0.663 1.762 1.727 Vibration 9 0.671 1.739 1.634 Vibration 10 0.693 1.673 1.414 Vibration 11 0.747 1.521 1.054 Vibration 12 0.777 1.442 0.916 Vibration 13 0.780 1.435 0.905 Vibration 14 0.784 1.423 0.887 Vibration 15 0.809 1.360 0.794 Vibration 16 0.820 1.334 0.760 Vibration 17 0.865 1.229 0.635 Vibration 18 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.631620D-84 -84.199544 -193.876615 Total V=0 0.141224D+20 19.149909 44.094294 Vib (Bot) 0.189399D-98 -98.722623 -227.317240 Vib (Bot) 1 0.800910D+01 0.903584 2.080579 Vib (Bot) 2 0.636518D+01 0.803810 1.850842 Vib (Bot) 3 0.422316D+01 0.625638 1.440584 Vib (Bot) 4 0.188382D+01 0.275041 0.633304 Vib (Bot) 5 0.136852D+01 0.136252 0.313731 Vib (Bot) 6 0.115481D+01 0.062511 0.143936 Vib (Bot) 7 0.971463D+00 -0.012574 -0.028952 Vib (Bot) 8 0.778816D+00 -0.108565 -0.249980 Vib (Bot) 9 0.733856D+00 -0.134389 -0.309443 Vib (Bot) 10 0.632655D+00 -0.198833 -0.457830 Vib (Bot) 11 0.481707D+00 -0.317217 -0.730419 Vib (Bot) 12 0.427326D+00 -0.369241 -0.850209 Vib (Bot) 13 0.422943D+00 -0.373718 -0.860518 Vib (Bot) 14 0.416030D+00 -0.380876 -0.876999 Vib (Bot) 15 0.380426D+00 -0.419730 -0.966465 Vib (Bot) 16 0.367411D+00 -0.434848 -1.001274 Vib (Bot) 17 0.319738D+00 -0.495206 -1.140253 Vib (Bot) 18 0.236677D+00 -0.625845 -1.441060 Vib (V=0) 0.423477D+05 4.626830 10.653669 Vib (V=0) 1 0.852470D+01 0.930679 2.142967 Vib (V=0) 2 0.688478D+01 0.837890 1.929314 Vib (V=0) 3 0.475266D+01 0.676937 1.558704 Vib (V=0) 4 0.244905D+01 0.388998 0.895700 Vib (V=0) 5 0.195700D+01 0.291591 0.671413 Vib (V=0) 6 0.175841D+01 0.245119 0.564408 Vib (V=0) 7 0.159258D+01 0.202102 0.465358 Vib (V=0) 8 0.142550D+01 0.153968 0.354524 Vib (V=0) 9 0.138800D+01 0.142390 0.327864 Vib (V=0) 10 0.130638D+01 0.116070 0.267262 Vib (V=0) 11 0.119429D+01 0.077111 0.177554 Vib (V=0) 12 0.115773D+01 0.063607 0.146460 Vib (V=0) 13 0.115489D+01 0.062541 0.144005 Vib (V=0) 14 0.115045D+01 0.060866 0.140150 Vib (V=0) 15 0.112827D+01 0.052413 0.120686 Vib (V=0) 16 0.112048D+01 0.049403 0.113754 Vib (V=0) 17 0.109349D+01 0.038815 0.089376 Vib (V=0) 18 0.105319D+01 0.022505 0.051821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.274703D+07 6.438863 14.826029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002782 0.000001248 -0.000004791 2 6 0.000006357 -0.000002013 0.000004115 3 6 -0.000004121 0.000003828 0.000000453 4 6 0.000003782 -0.000001203 0.000000064 5 6 -0.000000434 0.000001320 -0.000001136 6 6 -0.000000615 0.000001351 0.000001444 7 6 0.000000845 0.000000403 0.000000033 8 6 0.000000675 0.000000266 0.000000889 9 1 -0.000000156 -0.000000203 -0.000000785 10 1 -0.000000212 0.000001371 0.000000005 11 1 0.000000278 0.000001668 0.000000277 12 1 0.000000650 0.000001546 0.000001098 13 1 0.000000308 0.000000320 0.000001410 14 8 -0.000003961 -0.000000172 -0.000001910 15 6 -0.000000604 -0.000003545 0.000003679 16 6 -0.000000237 -0.000002341 0.000000197 17 6 0.000001153 -0.000000037 -0.000001882 18 6 -0.000000824 0.000001561 -0.000001149 19 6 -0.000001207 -0.000002546 0.000000057 20 6 0.000001647 0.000003274 -0.000001105 21 1 -0.000000269 -0.000000110 -0.000000624 22 1 -0.000000182 -0.000000430 -0.000000061 23 1 -0.000001085 -0.000000418 -0.000000068 24 1 -0.000001693 -0.000000773 -0.000000882 25 1 -0.000001085 -0.000000536 -0.000000901 26 8 -0.000003782 -0.000000369 -0.000001180 27 1 0.000001387 -0.000000691 0.000001716 28 1 0.000000601 -0.000002772 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007237 RMS 0.000001286 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00182 0.00225 0.00346 0.00903 0.01541 Eigenvalues --- 0.01696 0.01751 0.01757 0.01772 0.01811 Eigenvalues --- 0.02147 0.02230 0.02392 0.02413 0.02482 Eigenvalues --- 0.02522 0.02712 0.02717 0.02769 0.02781 Eigenvalues --- 0.02814 0.02840 0.03550 0.06244 0.06855 Eigenvalues --- 0.07205 0.11037 0.11051 0.11507 0.11624 Eigenvalues --- 0.11994 0.12082 0.12513 0.12562 0.12959 Eigenvalues --- 0.13018 0.15555 0.16433 0.17453 0.18553 Eigenvalues --- 0.18928 0.19304 0.19414 0.19491 0.19711 Eigenvalues --- 0.20345 0.20992 0.23676 0.26315 0.28796 Eigenvalues --- 0.29803 0.30890 0.31803 0.34320 0.35675 Eigenvalues --- 0.35868 0.35973 0.36070 0.36165 0.36192 Eigenvalues --- 0.36246 0.36339 0.37124 0.37471 0.38019 Eigenvalues --- 0.40642 0.42101 0.42406 0.42695 0.45157 Eigenvalues --- 0.46945 0.47219 0.47394 0.47472 0.50815 Eigenvalues --- 0.51353 0.51406 0.82248 Angle between quadratic step and forces= 75.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92847 0.00000 0.00000 0.00002 0.00002 2.92849 R2 2.88060 0.00000 0.00000 -0.00001 -0.00001 2.88059 R3 2.68886 0.00000 0.00000 -0.00001 -0.00001 2.68886 R4 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 R5 2.82566 0.00000 0.00000 -0.00001 -0.00001 2.82565 R6 2.31349 0.00000 0.00000 0.00001 0.00001 2.31349 R7 2.65549 0.00000 0.00000 0.00001 0.00001 2.65550 R8 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R9 2.63548 0.00000 0.00000 0.00000 0.00000 2.63548 R10 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 R11 2.63787 0.00000 0.00000 0.00000 0.00000 2.63787 R12 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R13 2.64268 0.00000 0.00000 0.00000 0.00000 2.64268 R14 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R15 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R18 2.64902 0.00000 0.00000 0.00000 0.00000 2.64902 R19 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R20 2.63398 0.00000 0.00000 0.00000 0.00000 2.63398 R21 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R22 2.63964 0.00000 0.00000 0.00000 0.00000 2.63964 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R25 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R26 2.63960 0.00000 0.00000 0.00000 0.00000 2.63959 R27 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R28 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R29 1.83172 0.00000 0.00000 0.00000 0.00000 1.83172 A1 1.93180 0.00000 0.00000 -0.00001 -0.00001 1.93179 A2 1.98871 0.00000 0.00000 0.00002 0.00002 1.98874 A3 1.81584 0.00000 0.00000 -0.00002 -0.00002 1.81581 A4 1.90582 0.00000 0.00000 0.00001 0.00001 1.90583 A5 1.89390 0.00000 0.00000 0.00001 0.00001 1.89391 A6 1.92440 0.00000 0.00000 -0.00002 -0.00002 1.92439 A7 2.12709 0.00001 0.00000 0.00003 0.00003 2.12712 A8 2.04400 -0.00001 0.00000 -0.00003 -0.00003 2.04397 A9 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A10 2.16021 0.00000 0.00000 0.00000 0.00000 2.16021 A11 2.04301 0.00000 0.00000 0.00000 0.00000 2.04302 A12 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A13 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A14 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A15 2.09347 0.00000 0.00000 0.00000 0.00000 2.09348 A16 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A17 2.08778 0.00000 0.00000 0.00001 0.00001 2.08778 A18 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09526 A19 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A20 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A21 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A22 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A23 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A24 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A25 2.10479 0.00000 0.00000 0.00000 0.00000 2.10479 A26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 A27 2.11474 0.00000 0.00000 0.00001 0.00001 2.11474 A28 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A29 2.11388 0.00000 0.00000 0.00001 0.00001 2.11389 A30 2.08158 0.00000 0.00000 -0.00001 -0.00001 2.08157 A31 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A32 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A33 2.09498 0.00000 0.00000 -0.00001 -0.00001 2.09498 A34 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A35 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08746 A36 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A37 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08630 A38 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A39 2.09887 0.00000 0.00000 0.00001 0.00001 2.09887 A40 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A41 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A42 2.08590 0.00000 0.00000 0.00000 0.00000 2.08590 A43 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A44 2.08470 0.00000 0.00000 0.00000 0.00000 2.08470 A45 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A46 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 D1 -1.44192 0.00000 0.00000 0.00004 0.00004 -1.44188 D2 1.68130 0.00000 0.00000 0.00003 0.00003 1.68133 D3 0.71388 0.00000 0.00000 0.00007 0.00007 0.71395 D4 -2.44608 0.00000 0.00000 0.00005 0.00005 -2.44603 D5 2.81013 0.00000 0.00000 0.00004 0.00004 2.81017 D6 -0.34983 0.00000 0.00000 0.00003 0.00003 -0.34980 D7 -0.90343 0.00000 0.00000 0.00001 0.00001 -0.90342 D8 2.26328 0.00000 0.00000 0.00003 0.00003 2.26331 D9 -3.10629 0.00000 0.00000 -0.00002 -0.00002 -3.10630 D10 0.06043 0.00000 0.00000 0.00000 0.00000 0.06043 D11 1.07875 0.00000 0.00000 -0.00001 -0.00001 1.07873 D12 -2.03772 0.00000 0.00000 0.00001 0.00001 -2.03772 D13 1.06287 0.00000 0.00000 -0.00020 -0.00020 1.06266 D14 -3.05050 0.00000 0.00000 -0.00019 -0.00019 -3.05069 D15 -0.97119 0.00000 0.00000 -0.00018 -0.00018 -0.97136 D16 0.10420 0.00000 0.00000 -0.00016 -0.00016 0.10405 D17 -3.05860 0.00000 0.00000 -0.00012 -0.00012 -3.05872 D18 -3.01831 0.00000 0.00000 -0.00014 -0.00014 -3.01846 D19 0.10206 0.00000 0.00000 -0.00010 -0.00010 0.10196 D20 3.11620 0.00000 0.00000 0.00003 0.00003 3.11622 D21 -0.03071 0.00000 0.00000 0.00003 0.00003 -0.03068 D22 -0.00376 0.00000 0.00000 -0.00002 -0.00002 -0.00378 D23 3.13252 0.00000 0.00000 -0.00002 -0.00002 3.13250 D24 -3.12450 0.00000 0.00000 -0.00002 -0.00002 -3.12452 D25 0.01229 0.00000 0.00000 -0.00002 -0.00002 0.01227 D26 -0.00310 0.00000 0.00000 0.00002 0.00002 -0.00308 D27 3.13368 0.00000 0.00000 0.00002 0.00002 3.13371 D28 0.00785 0.00000 0.00000 0.00001 0.00001 0.00785 D29 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13539 D30 -3.12844 0.00000 0.00000 0.00001 0.00001 -3.12843 D31 0.01150 0.00000 0.00000 0.00001 0.00001 0.01151 D32 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D33 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D34 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D35 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D36 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00180 D37 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D38 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D39 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D40 0.00588 0.00000 0.00000 -0.00001 -0.00001 0.00587 D41 -3.13076 0.00000 0.00000 -0.00001 -0.00001 -3.13078 D42 -3.13928 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D43 0.00726 0.00000 0.00000 -0.00002 -0.00002 0.00725 D44 -3.12297 0.00000 0.00000 0.00001 0.00001 -3.12297 D45 0.01813 0.00000 0.00000 -0.00001 -0.00001 0.01812 D46 -0.00604 0.00000 0.00000 -0.00001 -0.00001 -0.00605 D47 3.13507 0.00000 0.00000 -0.00003 -0.00003 3.13505 D48 3.12298 0.00000 0.00000 -0.00001 -0.00001 3.12297 D49 -0.00694 0.00000 0.00000 0.00001 0.00001 -0.00693 D50 0.00643 0.00000 0.00000 0.00001 0.00001 0.00643 D51 -3.12349 0.00000 0.00000 0.00003 0.00003 -3.12347 D52 0.00089 0.00000 0.00000 0.00001 0.00001 0.00089 D53 -3.14098 0.00000 0.00000 -0.00001 -0.00001 -3.14098 D54 -3.14022 0.00000 0.00000 0.00002 0.00002 -3.14020 D55 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D56 0.00390 0.00000 0.00000 0.00001 0.00001 0.00391 D57 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14124 D58 -3.13742 0.00000 0.00000 0.00002 0.00002 -3.13740 D59 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D60 -0.00350 0.00000 0.00000 -0.00001 -0.00001 -0.00351 D61 3.13470 0.00000 0.00000 -0.00001 -0.00001 3.13469 D62 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D63 -0.00334 0.00000 0.00000 -0.00001 -0.00001 -0.00335 D64 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00168 D65 3.12812 0.00000 0.00000 -0.00002 -0.00002 3.12811 D66 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D67 -0.01010 0.00000 0.00000 -0.00002 -0.00002 -0.01012 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-8.900881D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5497 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5243 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4229 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4953 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2242 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4062 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3984 -DE/DX = 0.0 ! ! R14 R(6,11) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.085 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4018 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3985 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3938 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0866 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3968 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3968 -DE/DX = 0.0 ! ! R27 R(19,22) 1.087 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0841 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9693 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.6841 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.945 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.0398 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.1955 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.5124 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.2601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8734 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.1126 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0055 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7707 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.056 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1623 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0441 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.008 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.9473 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3294 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6209 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0497 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9733 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0079 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0188 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8934 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1257 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9805 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5957 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2382 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.1654 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6025 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.1164 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.2657 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3742 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5921 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.0337 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2295 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6028 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1676 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5365 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.207 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2562 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.4054 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0808 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5135 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.1873 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.4445 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.3648 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.8347 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -82.6161 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 96.3316 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 40.9022 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -140.1501 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.0087 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -20.0437 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -51.7629 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 129.6765 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -177.9771 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 3.4623 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.8076 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -116.753 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 60.8979 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -174.7808 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -55.6448 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 5.9705 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -175.245 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -172.9367 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 5.8478 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.5449 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.7594 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.2155 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.4802 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.0204 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.7039 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1775 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.5469 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.4496 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.645 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.2462 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.6592 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2906 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7645 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8044 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.1405 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1028 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8981 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8421 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0468 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.3367 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.3795 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.8676 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.4162 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.9333 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0389 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3458 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.6263 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.9336 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.3976 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.3682 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -178.963 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0507 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.9648 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.9213 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0632 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.2234 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.98 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7611 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0356 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2007 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6052 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9972 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1913 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0967 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.2282 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9037 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:59:30 2017.