Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/72957/Gau-22669.inp" -scrdir="/scratch/webmo-13362/72957/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22670. 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 C ------------------ 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 173.63348 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 -65.77744 D24 -60. D25 53.82777 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) 173.6335 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -9.1856 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -65.7774 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 111.4035 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 53.8278 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -128.9913 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) -60.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 63.0068 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -178.1702 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 -1.381917 -0.154189 -0.585545 16 6 0 -1.808301 -1.400096 -1.053939 17 6 0 -3.093290 -1.561714 -1.574436 18 6 0 -3.960680 -0.470934 -1.637436 19 6 0 -3.538018 0.778062 -1.175349 20 6 0 -2.257554 0.935645 -0.648291 21 1 0 -1.922873 1.904706 -0.293902 22 1 0 -4.209443 1.631402 -1.224037 23 1 0 -4.959978 -0.591429 -2.047611 24 1 0 -3.411461 -2.535621 -1.936970 25 1 0 -1.131042 -2.250929 -1.014449 26 8 0 0.558460 1.241322 -0.448387 27 1 0 0.009212 1.965320 -0.106612 28 1 0 0.618245 -0.845584 -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 3.926945 4.490808 5.885724 16 C 2.518136 3.466751 4.767350 5.219510 6.588767 17 C 3.806079 4.666761 6.053414 6.595776 7.968864 18 C 4.311608 5.106649 6.583985 7.266027 8.658289 19 C 3.808464 4.534146 6.004958 6.763053 8.138389 20 C 2.528293 3.287996 4.707341 5.432422 6.795396 21 H 2.722448 3.275779 4.548988 5.310786 6.599970 22 H 4.677516 5.299463 6.741478 7.558657 8.905568 23 H 5.398507 6.156666 7.642966 8.347468 9.738433 24 H 4.671113 5.498785 6.815756 7.287155 8.624613 25 H 2.715703 3.595811 4.666271 4.925273 6.224503 26 O 1.433111 2.419127 3.065306 3.215563 4.465451 27 H 1.968231 2.571341 3.339219 3.775419 4.969014 28 H 1.102232 2.164809 2.815062 2.789559 4.135243 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 6.669023 6.310311 5.039694 5.075140 7.189104 16 C 7.428694 7.125115 5.886679 5.928376 8.008489 17 C 8.763758 8.371000 7.081043 6.984710 9.199326 18 C 9.374472 8.865201 7.516488 7.290584 9.635681 19 C 8.787738 8.227738 6.875791 6.617816 8.969785 20 C 7.458251 6.956355 5.638100 5.490105 7.743033 21 H 7.178184 6.642848 5.369799 5.205685 7.385213 22 H 9.486647 8.859016 7.509317 7.166934 9.539810 23 H 10.437981 9.892897 8.532199 8.247423 10.632742 24 H 9.444080 9.092752 7.839888 7.761358 9.919732 25 H 7.130606 6.959741 5.830781 6.004481 7.877866 26 O 5.352213 5.268642 4.266567 4.643558 6.225193 27 H 5.664715 5.390191 4.320400 4.513472 6.247447 28 H 5.158082 5.175763 4.183934 4.654441 6.196699 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 7.743312 6.513753 4.111449 2.808919 0.000000 16 C 8.484535 7.140773 4.738558 3.640906 1.397670 17 C 9.827911 8.536063 6.130063 4.587829 2.426485 18 C 10.457400 9.291202 6.872936 4.850378 2.803003 19 C 9.868936 8.820652 6.457169 4.261314 2.421928 20 C 8.533220 7.481894 5.159161 3.219035 1.399435 21 H 8.227761 7.314851 5.145472 3.227876 2.148660 22 H 10.558301 9.614091 7.306088 4.926850 3.404544 23 H 11.521861 10.372101 7.951648 5.816231 3.889902 24 H 10.486830 9.141017 6.781620 5.423469 3.408316 25 H 8.144742 6.689749 4.377306 3.949946 2.154812 26 O 6.350754 4.983408 2.813225 3.306179 2.394018 27 H 6.665414 5.591278 3.590060 3.169125 2.580103 28 H 6.170307 4.596942 2.160889 3.156794 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 3.940407 4.921381 4.902937 3.890324 2.547915 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 1.942087 4.376892 5.915850 5.942195 4.461065 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 2.885828 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 0.476191 -0.712918 0.214305 2 6 0 -0.466740 0.471709 -0.124206 3 6 0 -1.947298 0.199612 -0.127087 4 6 0 -2.494864 -1.094750 -0.099315 5 6 0 -3.878377 -1.277245 -0.117132 6 6 0 -4.728330 -0.171607 -0.162503 7 6 0 -4.192957 1.120221 -0.193628 8 6 0 -2.814402 1.303555 -0.178420 9 1 0 -2.377239 2.296258 -0.208169 10 1 0 -4.853829 1.981870 -0.230728 11 1 0 -5.805408 -0.314799 -0.176029 12 1 0 -4.290041 -2.282448 -0.100212 13 1 0 -1.850668 -1.969303 -0.076473 14 8 0 -0.041015 1.593388 -0.329644 15 6 0 1.934721 -0.368853 0.039269 16 6 0 2.614819 -0.770460 -1.113839 17 6 0 3.957315 -0.436605 -1.299518 18 6 0 4.633005 0.297362 -0.324391 19 6 0 3.959550 0.697126 0.832676 20 6 0 2.616838 0.370022 1.012510 21 1 0 2.091484 0.672989 1.911895 22 1 0 4.482122 1.267494 1.596202 23 1 0 5.680068 0.554116 -0.462577 24 1 0 4.474755 -0.756851 -2.199995 25 1 0 2.093096 -1.350745 -1.872280 26 8 0 0.248788 -1.091582 1.577650 27 1 0 0.443149 -0.327393 2.144127 28 1 0 0.233502 -1.548655 -0.462129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573700 0.2512196 0.2433969 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 988.3699476370 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= 4.61D-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) = -691.140943652 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0095 ********************************************************************** 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 -- -19.15912 -19.14431 -10.27788 -10.25180 -10.20407 Alpha occ. eigenvalues -- -10.20348 -10.20336 -10.19947 -10.19851 -10.19752 Alpha occ. eigenvalues -- -10.19450 -10.19193 -10.19064 -10.18999 -10.18948 Alpha occ. eigenvalues -- -10.18894 -1.04886 -1.02735 -0.86197 -0.85364 Alpha occ. eigenvalues -- -0.77470 -0.76168 -0.75314 -0.74469 -0.70030 Alpha occ. eigenvalues -- -0.63493 -0.61246 -0.60734 -0.58881 -0.55911 Alpha occ. eigenvalues -- -0.53736 -0.52023 -0.48788 -0.47806 -0.46906 Alpha occ. eigenvalues -- -0.45694 -0.44463 -0.43597 -0.43232 -0.42936 Alpha occ. eigenvalues -- -0.42299 -0.41572 -0.39308 -0.37407 -0.36447 Alpha occ. eigenvalues -- -0.35998 -0.35584 -0.34942 -0.34495 -0.33999 Alpha occ. eigenvalues -- -0.29860 -0.26042 -0.25847 -0.25220 -0.24287 Alpha occ. eigenvalues -- -0.24112 Alpha virt. eigenvalues -- -0.05956 -0.00829 -0.00283 0.00059 0.03067 Alpha virt. eigenvalues -- 0.06866 0.08734 0.09614 0.11617 0.14216 Alpha virt. eigenvalues -- 0.14432 0.15152 0.15751 0.16429 0.16659 Alpha virt. eigenvalues -- 0.17813 0.18396 0.20853 0.21704 0.22653 Alpha virt. eigenvalues -- 0.24555 0.25829 0.27674 0.29222 0.30129 Alpha virt. eigenvalues -- 0.30462 0.31010 0.33742 0.34218 0.35383 Alpha virt. eigenvalues -- 0.38072 0.38351 0.47278 0.48761 0.50819 Alpha virt. eigenvalues -- 0.51809 0.52993 0.53647 0.54199 0.54632 Alpha virt. eigenvalues -- 0.55481 0.55731 0.56290 0.56605 0.58240 Alpha virt. eigenvalues -- 0.58730 0.59245 0.59514 0.59972 0.60551 Alpha virt. eigenvalues -- 0.60853 0.61399 0.61584 0.62219 0.62845 Alpha virt. eigenvalues -- 0.63882 0.64485 0.66245 0.66685 0.68643 Alpha virt. eigenvalues -- 0.68841 0.72630 0.75941 0.77705 0.78369 Alpha virt. eigenvalues -- 0.79366 0.80577 0.82012 0.82683 0.83094 Alpha virt. eigenvalues -- 0.83726 0.84001 0.84287 0.85083 0.86075 Alpha virt. eigenvalues -- 0.86981 0.89716 0.90691 0.90942 0.91587 Alpha virt. eigenvalues -- 0.93546 0.94809 0.96166 0.96662 0.99162 Alpha virt. eigenvalues -- 1.00389 1.01885 1.03427 1.06333 1.07476 Alpha virt. eigenvalues -- 1.08192 1.09872 1.11130 1.13730 1.14165 Alpha virt. eigenvalues -- 1.16585 1.17513 1.17853 1.19328 1.22343 Alpha virt. eigenvalues -- 1.22723 1.25458 1.27634 1.28060 1.34530 Alpha virt. eigenvalues -- 1.39514 1.41987 1.42267 1.42624 1.42962 Alpha virt. eigenvalues -- 1.44855 1.45946 1.47291 1.48076 1.48391 Alpha virt. eigenvalues -- 1.49210 1.50188 1.51164 1.52680 1.54740 Alpha virt. eigenvalues -- 1.61262 1.63789 1.66785 1.70963 1.75154 Alpha virt. eigenvalues -- 1.76867 1.77001 1.79425 1.80063 1.81283 Alpha virt. eigenvalues -- 1.83858 1.88422 1.89050 1.89170 1.90435 Alpha virt. eigenvalues -- 1.92560 1.93441 1.94881 1.96499 1.97574 Alpha virt. eigenvalues -- 1.97967 1.99383 2.04329 2.04953 2.05791 Alpha virt. eigenvalues -- 2.07498 2.12229 2.13495 2.13816 2.14157 Alpha virt. eigenvalues -- 2.15368 2.15832 2.17035 2.18575 2.20790 Alpha virt. eigenvalues -- 2.27040 2.28148 2.29139 2.30034 2.30951 Alpha virt. eigenvalues -- 2.31148 2.33356 2.35479 2.43895 2.45658 Alpha virt. eigenvalues -- 2.47013 2.50118 2.52314 2.57162 2.58784 Alpha virt. eigenvalues -- 2.59350 2.59919 2.63160 2.65162 2.65889 Alpha virt. eigenvalues -- 2.66733 2.72271 2.73787 2.74343 2.74796 Alpha virt. eigenvalues -- 2.75320 2.77282 2.80622 2.84063 2.89882 Alpha virt. eigenvalues -- 2.95628 2.98226 3.01577 3.08168 3.15524 Alpha virt. eigenvalues -- 3.41022 3.41788 3.76553 4.00776 4.07773 Alpha virt. eigenvalues -- 4.09391 4.10770 4.11961 4.13207 4.18400 Alpha virt. eigenvalues -- 4.31684 4.33017 4.34628 4.38462 4.45766 Alpha virt. eigenvalues -- 4.57439 4.71477 4.72043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304450 0.222327 -0.105853 -0.003727 -0.000166 -0.000018 2 C 0.222327 4.767531 0.275555 -0.041147 0.004665 0.000182 3 C -0.105853 0.275555 4.977658 0.505971 -0.012059 -0.035260 4 C -0.003727 -0.041147 0.505971 5.002912 0.517019 -0.034219 5 C -0.000166 0.004665 -0.012059 0.517019 4.873849 0.546328 6 C -0.000018 0.000182 -0.035260 -0.034219 0.546328 4.852669 7 C -0.000076 0.006418 -0.021954 -0.041167 -0.027094 0.536403 8 C 0.009217 -0.033286 0.490783 -0.072573 -0.042030 -0.031096 9 H 0.000730 -0.011252 -0.044001 0.006160 0.000211 0.004400 10 H 0.000002 -0.000149 0.003472 0.000785 0.004534 -0.043393 11 H 0.000000 0.000008 0.000614 0.004811 -0.042393 0.359957 12 H 0.000013 -0.000122 0.003425 -0.038646 0.359485 -0.042632 13 H 0.005230 -0.011303 -0.038319 0.353299 -0.045077 0.004638 14 O -0.090658 0.563335 -0.090950 0.003890 -0.000063 -0.000011 15 C 0.288492 -0.024622 0.006893 0.000495 -0.000004 0.000000 16 C -0.043752 0.000745 -0.000091 -0.000007 0.000000 0.000000 17 C 0.006210 -0.000212 0.000002 0.000000 0.000000 0.000000 18 C 0.000358 0.000024 0.000000 0.000000 0.000000 0.000000 19 C 0.006349 -0.000093 -0.000002 0.000000 0.000000 0.000000 20 C -0.044126 -0.008606 0.000067 -0.000011 0.000000 0.000000 21 H -0.008817 0.000152 -0.000100 -0.000001 0.000000 0.000000 22 H -0.000179 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000166 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.010844 0.000299 -0.000043 -0.000001 0.000000 0.000000 26 O 0.215322 -0.039951 0.005422 -0.000137 -0.000013 0.000003 27 H -0.024930 -0.002821 -0.000321 0.000011 0.000015 -0.000001 28 H 0.350850 -0.038309 -0.003874 0.001911 0.000265 -0.000004 7 8 9 10 11 12 1 C -0.000076 0.009217 0.000730 0.000002 0.000000 0.000013 2 C 0.006418 -0.033286 -0.011252 -0.000149 0.000008 -0.000122 3 C -0.021954 0.490783 -0.044001 0.003472 0.000614 0.003425 4 C -0.041167 -0.072573 0.006160 0.000785 0.004811 -0.038646 5 C -0.027094 -0.042030 0.000211 0.004534 -0.042393 0.359485 6 C 0.536403 -0.031096 0.004400 -0.043393 0.359957 -0.042632 7 C 4.900555 0.499596 -0.043072 0.360662 -0.042680 0.004497 8 C 0.499596 5.011708 0.354653 -0.039950 0.004440 0.000764 9 H -0.043072 0.354653 0.558243 -0.004690 -0.000153 0.000017 10 H 0.360662 -0.039950 -0.004690 0.586270 -0.005392 -0.000175 11 H -0.042680 0.004440 -0.000153 -0.005392 0.588422 -0.005391 12 H 0.004497 0.000764 0.000017 -0.000175 -0.005391 0.586263 13 H 0.000331 0.005825 -0.000146 0.000016 -0.000173 -0.005356 14 O 0.000959 -0.000311 0.017183 0.000003 0.000000 0.000000 15 C 0.000000 -0.000179 -0.000004 0.000000 0.000000 0.000000 16 C 0.000000 0.000001 0.000000 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 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000005 -0.000003 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000003 -0.000362 -0.000020 0.000000 0.000000 -0.000002 27 H -0.000001 -0.000022 -0.000013 0.000000 0.000000 0.000000 28 H 0.000000 -0.000312 -0.000029 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.005230 -0.090658 0.288492 -0.043752 0.006210 0.000358 2 C -0.011303 0.563335 -0.024622 0.000745 -0.000212 0.000024 3 C -0.038319 -0.090950 0.006893 -0.000091 0.000002 0.000000 4 C 0.353299 0.003890 0.000495 -0.000007 0.000000 0.000000 5 C -0.045077 -0.000063 -0.000004 0.000000 0.000000 0.000000 6 C 0.004638 -0.000011 0.000000 0.000000 0.000000 0.000000 7 C 0.000331 0.000959 0.000000 0.000000 0.000000 0.000000 8 C 0.005825 -0.000311 -0.000179 0.000001 0.000000 0.000000 9 H -0.000146 0.017183 -0.000004 0.000000 0.000000 0.000000 10 H 0.000016 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000173 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005356 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.578225 0.000016 0.000279 -0.000019 0.000000 0.000000 14 O 0.000016 8.032025 0.001991 -0.000666 -0.000015 0.000029 15 C 0.000279 0.001991 4.711992 0.538892 -0.014937 -0.034650 16 C -0.000019 -0.000666 0.538892 4.966754 0.518976 -0.038500 17 C 0.000000 -0.000015 -0.014937 0.518976 4.862869 0.555005 18 C 0.000000 0.000029 -0.034650 -0.038500 0.555005 4.848590 19 C 0.000000 -0.000163 -0.018291 -0.044262 -0.026158 0.549048 20 C -0.000011 0.005850 0.525158 -0.042684 -0.045772 -0.036747 21 H -0.000001 0.000461 -0.058652 0.006176 0.000409 0.004696 22 H 0.000000 -0.000002 0.003722 0.000966 0.004495 -0.042645 23 H 0.000000 0.000000 0.000739 0.004737 -0.043321 0.358691 24 H 0.000000 0.000000 0.003641 -0.038794 0.356116 -0.043105 25 H -0.000008 0.000052 -0.046198 0.353246 -0.044816 0.004714 26 O 0.002290 -0.000670 -0.046778 0.001562 -0.000109 -0.000005 27 H -0.000173 0.001120 -0.010742 0.000013 0.000008 0.000003 28 H 0.000527 0.002787 -0.048149 -0.004420 -0.000025 -0.000008 19 20 21 22 23 24 1 C 0.006349 -0.044126 -0.008817 -0.000179 0.000006 -0.000166 2 C -0.000093 -0.008606 0.000152 -0.000004 0.000000 0.000000 3 C -0.000002 0.000067 -0.000100 0.000000 0.000000 0.000000 4 C 0.000000 -0.000011 -0.000001 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000005 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 -0.000003 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 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000011 -0.000001 0.000000 0.000000 0.000000 14 O -0.000163 0.005850 0.000461 -0.000002 0.000000 0.000000 15 C -0.018291 0.525158 -0.058652 0.003722 0.000739 0.003641 16 C -0.044262 -0.042684 0.006176 0.000966 0.004737 -0.038794 17 C -0.026158 -0.045772 0.000409 0.004495 -0.043321 0.356116 18 C 0.549048 -0.036747 0.004696 -0.042645 0.358691 -0.043105 19 C 4.856580 0.528567 -0.035099 0.356626 -0.042661 0.004555 20 C 0.528567 4.956308 0.341892 -0.040196 0.004829 0.000857 21 H -0.035099 0.341892 0.636439 -0.005524 -0.000186 0.000020 22 H 0.356626 -0.040196 -0.005524 0.597278 -0.005524 -0.000185 23 H -0.042661 0.004829 -0.000186 -0.005524 0.597875 -0.005552 24 H 0.004555 0.000857 0.000020 -0.000185 -0.005552 0.597383 25 H 0.000452 0.005946 -0.000183 0.000018 -0.000184 -0.005440 26 O 0.000758 0.000567 0.004288 0.000003 0.000000 0.000001 27 H 0.000093 0.007251 0.009677 0.000001 0.000000 0.000000 28 H -0.000089 0.005737 0.000130 0.000003 0.000000 -0.000006 25 26 27 28 1 C -0.010844 0.215322 -0.024930 0.350850 2 C 0.000299 -0.039951 -0.002821 -0.038309 3 C -0.000043 0.005422 -0.000321 -0.003874 4 C -0.000001 -0.000137 0.000011 0.001911 5 C 0.000000 -0.000013 0.000015 0.000265 6 C 0.000000 0.000003 -0.000001 -0.000004 7 C 0.000000 -0.000003 -0.000001 0.000000 8 C 0.000000 -0.000362 -0.000022 -0.000312 9 H 0.000000 -0.000020 -0.000013 -0.000029 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000002 0.000000 -0.000004 13 H -0.000008 0.002290 -0.000173 0.000527 14 O 0.000052 -0.000670 0.001120 0.002787 15 C -0.046198 -0.046778 -0.010742 -0.048149 16 C 0.353246 0.001562 0.000013 -0.004420 17 C -0.044816 -0.000109 0.000008 -0.000025 18 C 0.004714 -0.000005 0.000003 -0.000008 19 C 0.000452 0.000758 0.000093 -0.000089 20 C 0.005946 0.000567 0.007251 0.005737 21 H -0.000183 0.004288 0.009677 0.000130 22 H 0.000018 0.000003 0.000001 0.000003 23 H -0.000184 0.000000 0.000000 0.000000 24 H -0.005440 0.000001 0.000000 -0.000006 25 H 0.610986 0.000117 -0.000003 0.007763 26 O 0.000117 8.276322 0.231990 -0.034620 27 H -0.000003 0.231990 0.375282 0.006344 28 H 0.007763 -0.034620 0.006344 0.597619 Mulliken charges: 1 1 C -0.076243 2 C 0.370636 3 C 0.082963 4 C -0.165626 5 C -0.137472 6 C -0.117946 7 C -0.133375 8 C -0.156864 9 H 0.161786 10 H 0.138005 11 H 0.137930 12 H 0.137864 13 H 0.149910 14 O -0.446190 15 C 0.220913 16 C -0.178871 17 C -0.128726 18 C -0.125497 19 C -0.136210 20 C -0.164868 21 H 0.104222 22 H 0.131147 23 H 0.130551 24 H 0.130677 25 H 0.124126 26 O -0.615974 27 H 0.407218 28 H 0.155914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079671 2 C 0.370636 3 C 0.082963 4 C -0.015716 5 C 0.000393 6 C 0.019984 7 C 0.004630 8 C 0.004922 14 O -0.446190 15 C 0.220913 16 C -0.054745 17 C 0.001951 18 C 0.005054 19 C -0.005064 20 C -0.060646 26 O -0.208757 Electronic spatial extent (au): = 4488.7374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0778 Y= -0.8097 Z= 0.0512 Tot= 1.3490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.6734 YY= -93.2392 ZZ= -89.4110 XY= 1.3702 XZ= 0.2466 YZ= 6.9828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4345 YY= -7.1313 ZZ= -3.3031 XY= 1.3702 XZ= 0.2466 YZ= 6.9828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5587 YYY= -3.4034 ZZZ= 13.0695 XYY= -20.6467 XXY= 12.9018 XXZ= -6.5942 XZZ= 20.4123 YZZ= 5.1230 YYZ= -2.3291 XYZ= 10.1986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4566.8759 YYYY= -560.1628 ZZZZ= -375.1851 XXXY= 61.7269 XXXZ= -23.0621 YYYX= 0.2697 YYYZ= 2.5849 ZZZX= -5.3457 ZZZY= 11.5620 XXYY= -918.5908 XXZZ= -943.1059 YYZZ= -172.1135 XXYZ= 27.1477 YYXZ= 5.1709 ZZXY= -2.3391 N-N= 9.883699476370D+02 E-N=-3.583542095545D+03 KE= 6.846353007663D+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 -0.013827608 0.007493401 0.000221201 2 6 0.009920558 -0.001918267 0.002048823 3 6 -0.000005311 -0.000218024 -0.001862970 4 6 -0.000245188 -0.000562809 -0.000659274 5 6 -0.001561562 -0.000549382 -0.000433359 6 6 -0.000433043 0.000299615 0.000506286 7 6 0.000519978 0.000056401 0.000264946 8 6 -0.000430096 -0.000353856 -0.000712752 9 1 0.000071525 0.000061115 0.000347261 10 1 -0.000002324 0.000019246 0.000105222 11 1 0.000080876 0.000077244 0.000145113 12 1 0.000004616 0.000058972 -0.000065049 13 1 -0.000281030 0.002074252 0.000886772 14 8 -0.004199712 0.001670029 -0.000488471 15 6 -0.004086499 -0.008515628 0.001866733 16 6 -0.001918106 0.000816237 -0.000209815 17 6 0.000024881 0.000005802 -0.000472802 18 6 0.000190292 -0.000320110 0.000075699 19 6 -0.000072128 0.002053922 0.000492374 20 6 -0.000592038 -0.005764419 -0.001876499 21 1 -0.004036583 0.002266520 0.000306833 22 1 -0.000085462 -0.000085249 -0.000023898 23 1 0.000145386 0.000243338 0.000130216 24 1 -0.000112293 0.000080128 -0.000125335 25 1 -0.000011477 0.000061400 0.000281028 26 8 0.016638638 -0.006035766 0.000703170 27 1 0.001249695 -0.003393554 0.000906785 28 1 0.003054018 0.010379440 -0.002358236 ------------------------------------------------------------------- Cartesian Forces: Max 0.016638638 RMS 0.003449874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018663531 RMS 0.002989027 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=-9.79491211D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07842805 RMS(Int)= 0.00357738 Iteration 2 RMS(Cart)= 0.00571888 RMS(Int)= 0.00074750 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00074747 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00074747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93185 0.00010 0.00000 0.00034 0.00034 2.93219 R2 2.85113 0.01043 0.00000 0.03212 0.03212 2.88325 R3 2.70819 -0.00170 0.00000 -0.00409 -0.00409 2.70409 R4 2.08292 -0.00552 0.00000 -0.01603 -0.01603 2.06689 R5 2.84471 -0.00271 0.00000 -0.00826 -0.00826 2.83645 R6 2.30020 0.00337 0.00000 0.00346 0.00346 2.30366 R7 2.65637 -0.00192 0.00000 -0.00433 -0.00432 2.65205 R8 2.65451 0.00000 0.00000 -0.00002 -0.00002 2.65448 R9 2.63732 -0.00098 0.00000 -0.00218 -0.00217 2.63516 R10 2.05308 -0.00129 0.00000 -0.00356 -0.00356 2.04951 R11 2.63677 0.00067 0.00000 0.00145 0.00145 2.63822 R12 2.05293 0.00002 0.00000 0.00006 0.00006 2.05299 R13 2.64319 -0.00063 0.00000 -0.00121 -0.00122 2.64198 R14 2.05345 0.00014 0.00000 0.00040 0.00040 2.05385 R15 2.62818 0.00005 0.00000 0.00019 0.00018 2.62837 R16 2.05326 0.00011 0.00000 0.00030 0.00030 2.05356 R17 2.05055 0.00011 0.00000 0.00030 0.00030 2.05085 R18 2.64121 0.00085 0.00000 0.00194 0.00195 2.64316 R19 2.64455 0.00255 0.00000 0.00560 0.00561 2.65016 R20 2.63766 0.00024 0.00000 0.00052 0.00052 2.63818 R21 2.05638 -0.00005 0.00000 -0.00013 -0.00013 2.05625 R22 2.63624 -0.00098 0.00000 -0.00219 -0.00220 2.63405 R23 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R24 2.64032 -0.00103 0.00000 -0.00231 -0.00232 2.63800 R25 2.05395 -0.00021 0.00000 -0.00058 -0.00058 2.05337 R26 2.63358 -0.00058 0.00000 -0.00123 -0.00122 2.63236 R27 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R28 2.04988 0.00088 0.00000 0.00242 0.00242 2.05230 R29 1.83475 -0.00292 0.00000 -0.00539 -0.00539 1.82936 A1 1.96936 -0.00525 0.00000 0.00910 0.00606 1.97542 A2 1.88902 -0.00506 0.00000 -0.00215 -0.00686 1.88216 A3 1.88728 0.00416 0.00000 -0.00288 -0.00432 1.88295 A4 1.90077 0.01866 0.00000 0.12647 0.12582 2.02659 A5 1.89079 -0.00188 0.00000 -0.01195 -0.00914 1.88166 A6 1.92681 -0.01119 0.00000 -0.12474 -0.12419 1.80262 A7 2.04897 0.00178 0.00000 0.00652 0.00642 2.05539 A8 2.12690 -0.00388 0.00000 -0.01528 -0.01536 2.11154 A9 2.10625 0.00208 0.00000 0.00765 0.00755 2.11380 A10 2.15258 -0.00025 0.00000 -0.00080 -0.00081 2.15177 A11 2.05458 -0.00042 0.00000 -0.00145 -0.00146 2.05312 A12 2.07592 0.00067 0.00000 0.00233 0.00233 2.07825 A13 2.10170 -0.00041 0.00000 -0.00217 -0.00222 2.09948 A14 2.10675 -0.00026 0.00000 -0.00155 -0.00163 2.10512 A15 2.07466 0.00068 0.00000 0.00398 0.00390 2.07855 A16 2.09516 0.00042 0.00000 0.00176 0.00176 2.09693 A17 2.09030 -0.00026 0.00000 -0.00114 -0.00117 2.08913 A18 2.09771 -0.00016 0.00000 -0.00057 -0.00060 2.09712 A19 2.09371 -0.00010 0.00000 -0.00004 -0.00004 2.09366 A20 2.09413 0.00015 0.00000 0.00064 0.00063 2.09476 A21 2.09534 -0.00006 0.00000 -0.00058 -0.00059 2.09475 A22 2.09544 -0.00058 0.00000 -0.00201 -0.00201 2.09342 A23 2.09482 0.00029 0.00000 0.00103 0.00103 2.09585 A24 2.09293 0.00029 0.00000 0.00098 0.00098 2.09391 A25 2.10443 0.00000 0.00000 0.00018 0.00017 2.10460 A26 2.06154 0.00035 0.00000 0.00198 0.00198 2.06351 A27 2.11722 -0.00035 0.00000 -0.00217 -0.00216 2.11505 A28 2.09507 -0.00300 0.00000 -0.01165 -0.01166 2.08341 A29 2.10705 0.00720 0.00000 0.02760 0.02759 2.13465 A30 2.08093 -0.00421 0.00000 -0.01604 -0.01603 2.06490 A31 2.10486 0.00211 0.00000 0.00914 0.00913 2.11399 A32 2.08858 -0.00120 0.00000 -0.00544 -0.00544 2.08314 A33 2.08974 -0.00091 0.00000 -0.00372 -0.00372 2.08602 A34 2.09291 0.00020 0.00000 0.00029 0.00026 2.09317 A35 2.09171 0.00006 0.00000 0.00085 0.00086 2.09256 A36 2.09853 -0.00027 0.00000 -0.00111 -0.00110 2.09744 A37 2.08971 -0.00041 0.00000 -0.00269 -0.00272 2.08700 A38 2.09672 0.00045 0.00000 0.00276 0.00277 2.09949 A39 2.09675 -0.00003 0.00000 -0.00006 -0.00005 2.09670 A40 2.09913 0.00005 0.00000 -0.00040 -0.00041 2.09873 A41 2.09456 -0.00015 0.00000 -0.00051 -0.00051 2.09405 A42 2.08948 0.00009 0.00000 0.00091 0.00091 2.09040 A43 2.09879 0.00225 0.00000 0.00977 0.00974 2.10853 A44 2.08061 0.00339 0.00000 0.02177 0.02174 2.10234 A45 2.10371 -0.00563 0.00000 -0.03136 -0.03140 2.07231 A46 1.89159 -0.00351 0.00000 -0.02067 -0.02067 1.87092 D1 3.03048 -0.00608 0.00000 -0.02409 -0.02350 3.00697 D2 -0.16032 -0.00637 0.00000 -0.04943 -0.04870 -0.20902 D3 -1.14803 0.01058 0.00000 0.13897 0.13823 -1.00980 D4 1.94436 0.01029 0.00000 0.11363 0.11303 2.05739 D5 0.93947 -0.00329 0.00000 -0.01285 -0.01292 0.92655 D6 -2.25132 -0.00358 0.00000 -0.03819 -0.03811 -2.28944 D7 -1.74827 0.00017 0.00000 -0.00913 -0.00751 -1.75577 D8 1.37587 -0.00001 0.00000 -0.01507 -0.01350 1.36237 D9 2.43697 -0.00290 0.00000 -0.09909 -0.10044 2.33653 D10 -0.72207 -0.00308 0.00000 -0.10504 -0.10643 -0.82851 D11 0.34071 0.00084 0.00000 -0.01512 -0.01532 0.32539 D12 -2.81833 0.00066 0.00000 -0.02107 -0.02132 -2.83965 D13 -1.04720 -0.00134 0.00000 -0.02049 -0.02006 -1.06726 D14 1.09968 0.00057 0.00000 0.06712 0.07050 1.17018 D15 -3.10966 0.00306 0.00000 0.05574 0.05192 -3.05773 D16 -0.22236 0.00128 0.00000 0.07572 0.07561 -0.14675 D17 2.93461 0.00113 0.00000 0.07006 0.06996 3.00457 D18 2.96782 0.00174 0.00000 0.10142 0.10152 3.06934 D19 -0.15840 0.00159 0.00000 0.09577 0.09587 -0.06252 D20 -3.13047 0.00016 0.00000 0.00498 0.00498 -3.12549 D21 -0.00257 0.00085 0.00000 0.02728 0.02725 0.02468 D22 -0.00443 0.00031 0.00000 0.01067 0.01067 0.00624 D23 3.12347 0.00100 0.00000 0.03297 0.03294 -3.12678 D24 3.13344 -0.00010 0.00000 -0.00313 -0.00315 3.13029 D25 -0.00549 0.00001 0.00000 0.00051 0.00050 -0.00498 D26 0.00653 -0.00024 0.00000 -0.00851 -0.00852 -0.00200 D27 -3.13240 -0.00013 0.00000 -0.00487 -0.00487 -3.13727 D28 -0.00023 -0.00018 0.00000 -0.00602 -0.00601 -0.00624 D29 3.13643 0.00013 0.00000 0.00421 0.00422 3.14065 D30 -3.12838 -0.00085 0.00000 -0.02786 -0.02790 3.12691 D31 0.00828 -0.00053 0.00000 -0.01763 -0.01766 -0.00938 D32 0.00288 -0.00002 0.00000 -0.00096 -0.00097 0.00192 D33 -3.14126 0.00013 0.00000 0.00434 0.00435 -3.13691 D34 -3.13375 -0.00034 0.00000 -0.01124 -0.01125 3.13819 D35 0.00529 -0.00018 0.00000 -0.00593 -0.00594 -0.00064 D36 -0.00081 0.00009 0.00000 0.00313 0.00313 0.00232 D37 3.13972 0.00008 0.00000 0.00277 0.00276 -3.14070 D38 -3.13985 -0.00006 0.00000 -0.00218 -0.00218 3.14116 D39 0.00068 -0.00008 0.00000 -0.00254 -0.00255 -0.00187 D40 -0.00395 0.00005 0.00000 0.00169 0.00168 -0.00227 D41 3.13489 -0.00006 0.00000 -0.00206 -0.00207 3.13282 D42 3.13871 0.00006 0.00000 0.00205 0.00205 3.14076 D43 -0.00564 -0.00005 0.00000 -0.00170 -0.00170 -0.00734 D44 3.12018 0.00037 0.00000 0.00946 0.00947 3.12965 D45 -0.02403 0.00015 0.00000 0.00248 0.00250 -0.02153 D46 -0.00422 0.00044 0.00000 0.01488 0.01479 0.01057 D47 3.13476 0.00021 0.00000 0.00789 0.00782 -3.14061 D48 -3.12708 -0.00008 0.00000 -0.00294 -0.00285 -3.12993 D49 0.02797 -0.00053 0.00000 -0.01779 -0.01792 0.01005 D50 -0.00280 -0.00025 0.00000 -0.00880 -0.00874 -0.01155 D51 -3.13093 -0.00070 0.00000 -0.02364 -0.02382 3.12843 D52 0.00696 -0.00031 0.00000 -0.01055 -0.01057 -0.00361 D53 3.13960 -0.00022 0.00000 -0.00728 -0.00731 3.13230 D54 -3.13202 -0.00009 0.00000 -0.00356 -0.00358 -3.13560 D55 0.00063 0.00001 0.00000 -0.00029 -0.00032 0.00031 D56 -0.00264 0.00001 0.00000 0.00006 0.00003 -0.00261 D57 3.13513 0.00014 0.00000 0.00438 0.00435 3.13948 D58 -3.13525 -0.00009 0.00000 -0.00323 -0.00325 -3.13850 D59 0.00252 0.00004 0.00000 0.00109 0.00106 0.00358 D60 -0.00435 0.00018 0.00000 0.00601 0.00597 0.00162 D61 3.13956 0.00024 0.00000 0.00754 0.00749 -3.13614 D62 3.14106 0.00005 0.00000 0.00169 0.00166 -3.14047 D63 0.00178 0.00011 0.00000 0.00321 0.00318 0.00496 D64 0.00710 -0.00005 0.00000 -0.00157 -0.00150 0.00560 D65 3.13505 0.00047 0.00000 0.01390 0.01373 -3.13440 D66 -3.13680 -0.00011 0.00000 -0.00309 -0.00302 -3.13982 D67 -0.00885 0.00041 0.00000 0.01237 0.01222 0.00336 Item Value Threshold Converged? Maximum Force 0.018664 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.559260 0.001800 NO RMS Displacement 0.078705 0.001200 NO Predicted change in Energy=-5.599784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010140 0.024639 0.004851 2 6 0 0.001721 0.056175 1.556131 3 6 0 1.334558 0.029133 2.245893 4 6 0 2.545727 -0.193835 1.572912 5 6 0 3.747562 -0.225025 2.279419 6 6 0 3.753788 -0.026929 3.661365 7 6 0 2.552568 0.200988 4.339402 8 6 0 1.352714 0.227271 3.636421 9 1 0 0.407883 0.394438 4.143521 10 1 0 2.555138 0.356261 5.414946 11 1 0 4.692130 -0.047322 4.209396 12 1 0 4.679445 -0.399246 1.748854 13 1 0 2.562162 -0.336151 0.497859 14 8 0 -1.032781 0.178932 2.189222 15 6 0 -1.409701 -0.132512 -0.582046 16 6 0 -1.828730 -1.389700 -1.029542 17 6 0 -3.106414 -1.577937 -1.559718 18 6 0 -3.989191 -0.502641 -1.645364 19 6 0 -3.587227 0.756325 -1.195744 20 6 0 -2.311571 0.938106 -0.666534 21 1 0 -2.026928 1.926465 -0.317846 22 1 0 -4.272049 1.598270 -1.254733 23 1 0 -4.984337 -0.642080 -2.058801 24 1 0 -3.408206 -2.561669 -1.909514 25 1 0 -1.143024 -2.232548 -0.971000 26 8 0 0.746490 1.145786 -0.462209 27 1 0 0.305159 1.944013 -0.137883 28 1 0 0.586404 -0.833285 -0.318252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551646 0.000000 3 C 2.613522 1.500985 0.000000 4 C 3.006493 2.556317 1.403406 0.000000 5 C 4.399581 3.825381 2.426583 1.394465 0.000000 6 C 5.247848 4.303130 2.803459 2.418451 1.396085 7 C 5.038542 3.778147 2.428140 2.794531 2.419303 8 C 3.884164 2.486376 1.404691 2.420471 2.789502 9 H 4.176132 2.640828 2.143167 3.394772 3.874540 10 H 5.996644 4.636857 3.411704 3.881226 3.404599 11 H 6.308306 5.389849 3.890306 3.402876 2.156061 12 H 5.021298 4.703792 3.408640 2.150791 1.086398 13 H 2.643853 2.798163 2.167041 1.084556 2.142774 14 O 2.416832 1.219044 2.372751 3.650276 4.798228 15 C 1.525751 2.568952 3.943897 4.504777 5.898635 16 C 2.525390 3.482358 4.769482 5.228646 6.587923 17 C 3.821392 4.694607 6.065276 6.608767 7.971595 18 C 4.339825 5.146768 6.615660 7.290941 8.679766 19 C 3.843481 4.576415 6.049598 6.795689 8.175508 20 C 2.565495 3.327065 4.754231 5.467152 6.837002 21 H 2.790791 3.335445 4.633812 5.383290 6.687258 22 H 4.714525 5.342670 6.793424 7.595347 8.951469 23 H 5.426400 6.198070 7.675243 8.372105 9.759106 24 H 4.679812 5.521902 6.817145 7.292684 8.614643 25 H 2.707509 3.596538 4.647797 4.922878 6.205901 26 O 1.430945 2.411561 2.987733 3.028787 4.289764 27 H 1.950329 2.554543 3.226269 3.537988 4.732675 28 H 1.093752 2.155529 2.806838 2.797203 4.136520 6 7 8 9 10 6 C 0.000000 7 C 1.398074 0.000000 8 C 2.414621 1.390871 0.000000 9 H 3.406627 2.162283 1.085266 0.000000 10 H 2.158389 1.086697 2.150723 2.495733 0.000000 11 H 1.086848 2.157843 3.399324 4.307467 2.486557 12 H 2.157118 3.405118 3.875897 4.960908 4.303917 13 H 3.394608 3.878926 3.410393 4.297153 4.965604 14 O 5.012069 4.180729 2.790576 2.437466 4.828033 15 C 6.684258 6.327041 5.055279 5.090409 7.205744 16 C 7.417969 7.109967 5.874300 5.911528 7.987372 17 C 8.759435 8.365899 7.081134 6.983371 9.189136 18 C 9.399011 8.894219 7.547581 7.324629 9.665088 19 C 8.837166 8.285127 6.930566 6.678294 9.032714 20 C 7.513360 7.018731 5.696288 5.552263 7.810748 21 H 7.284679 6.755666 5.472245 5.308409 7.505049 22 H 9.551092 8.934324 7.578983 7.245144 9.624847 23 H 10.462005 9.922334 8.564435 8.283671 10.662892 24 H 9.420921 9.067086 7.823167 7.742114 9.885519 25 H 7.092414 6.912298 5.788588 5.955224 7.820399 26 O 5.236694 5.216323 4.243812 4.678880 6.199637 27 H 5.496539 5.304250 4.276674 4.554355 6.198166 28 H 5.149747 5.160356 4.165508 4.631046 6.177418 11 12 13 14 15 11 H 0.000000 12 H 2.485615 0.000000 13 H 4.289020 2.460053 0.000000 14 O 6.075106 5.758277 4.006200 0.000000 15 C 7.758706 6.525484 4.121086 2.814070 0.000000 16 C 8.471722 7.145407 4.766849 3.668050 1.398700 17 C 9.820527 8.541403 6.156980 4.630452 2.433913 18 C 10.480977 9.310030 6.895023 4.889678 2.814500 19 C 9.920138 8.851208 6.471227 4.279786 2.430695 20 C 8.590552 7.516443 5.170378 3.219781 1.402402 21 H 8.338915 7.392944 5.181173 3.213657 2.165678 22 H 10.626438 9.650951 7.315737 4.936416 3.411914 23 H 11.544612 10.389702 7.973691 5.859570 3.901089 24 H 10.458415 9.136183 6.811290 5.472949 3.414235 25 H 8.103132 6.682795 4.413873 3.976731 2.152336 26 O 6.230206 4.769073 2.532692 3.336270 2.509495 27 H 6.489204 5.308957 3.270684 3.212633 2.729465 28 H 6.162332 4.605899 2.194721 3.151789 2.131924 16 17 18 19 20 16 C 0.000000 17 C 1.396064 0.000000 18 C 2.415306 1.393877 0.000000 19 C 2.779453 2.410900 1.395969 0.000000 20 C 2.404910 2.785682 2.418319 1.392985 0.000000 21 H 3.397462 3.871482 3.393131 2.138800 1.086029 22 H 3.866327 3.397059 2.155557 1.086891 2.150644 23 H 3.402377 2.156736 1.086596 2.156924 3.402804 24 H 2.154670 1.086814 2.155671 3.398618 3.872471 25 H 1.088123 2.151744 3.398236 3.867557 3.392823 26 O 3.658185 4.844384 5.152072 4.412580 3.071908 27 H 4.057362 5.105348 5.167210 4.204800 2.852823 28 H 2.578449 3.966439 4.775627 4.551488 3.414291 21 22 23 24 25 21 H 0.000000 22 H 2.454799 0.000000 23 H 4.286563 2.484562 0.000000 24 H 4.958295 4.298844 2.488233 0.000000 25 H 4.301777 4.954439 4.297509 2.473899 0.000000 26 O 2.884814 5.100841 6.211921 5.753383 3.904135 27 H 2.339086 4.724164 6.193269 6.101551 4.498331 28 H 3.800753 5.513077 5.839454 4.634256 2.318391 26 27 28 26 O 0.000000 27 H 0.968053 0.000000 28 H 1.990747 2.797323 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 0.478453 -0.711422 0.189717 2 6 0 -0.470599 0.493238 -0.046289 3 6 0 -1.946038 0.221891 -0.095360 4 6 0 -2.491312 -1.071167 -0.110418 5 6 0 -3.872533 -1.251346 -0.175948 6 6 0 -4.722639 -0.144786 -0.219512 7 6 0 -4.188568 1.147108 -0.199745 8 6 0 -2.810820 1.327947 -0.139500 9 1 0 -2.374310 2.321523 -0.131315 10 1 0 -4.848433 2.009894 -0.232736 11 1 0 -5.799062 -0.287529 -0.266168 12 1 0 -4.284223 -2.256646 -0.187949 13 1 0 -1.847469 -1.942671 -0.063406 14 8 0 -0.036877 1.630734 -0.109980 15 6 0 1.953507 -0.353269 0.035257 16 6 0 2.617153 -0.676483 -1.152795 17 6 0 3.962494 -0.353262 -1.338752 18 6 0 4.664859 0.306543 -0.331660 19 6 0 4.013412 0.642007 0.856535 20 6 0 2.670574 0.318088 1.036170 21 1 0 2.186326 0.596734 1.967471 22 1 0 4.553401 1.161058 1.644145 23 1 0 5.712663 0.559198 -0.469364 24 1 0 4.460825 -0.621604 -2.266558 25 1 0 2.076775 -1.196577 -1.941151 26 8 0 0.105966 -1.327222 1.426507 27 1 0 0.222658 -0.664715 2.122635 28 1 0 0.240473 -1.477269 -0.554015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6446394 0.2502863 0.2412908 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 986.2785163299 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-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 -0.037968 0.001264 0.001772 Ang= -4.36 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) = -691.144232143 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.000071631 -0.005813885 -0.000190470 2 6 0.001896996 0.003319004 -0.000557281 3 6 -0.001025278 -0.000556808 -0.000117829 4 6 0.001344820 -0.001144679 -0.000631794 5 6 -0.000379236 0.000080885 0.000147640 6 6 0.000077671 0.000192721 0.000123885 7 6 0.000221807 0.000003726 0.000174415 8 6 -0.000584505 -0.000749926 0.000041283 9 1 0.000029070 0.000099148 -0.000003178 10 1 -0.000034757 0.000002594 -0.000024236 11 1 0.000038707 -0.000076409 0.000005613 12 1 0.000067867 -0.000062552 0.000031294 13 1 -0.000144280 0.000962622 0.000513925 14 8 -0.001937207 -0.000310302 0.000822415 15 6 0.001894104 0.003237815 0.001324081 16 6 0.001554690 -0.000470084 -0.000917930 17 6 0.000280015 -0.000129245 0.000467208 18 6 -0.000363242 -0.000108134 -0.000098381 19 6 -0.000399683 0.000325339 -0.000244281 20 6 0.002381897 -0.000836672 0.000629773 21 1 0.001150221 0.000807030 0.000647349 22 1 0.000240475 0.000077991 0.000084421 23 1 -0.000033900 -0.000061356 -0.000075971 24 1 0.000235700 -0.000045125 0.000164649 25 1 -0.000039478 -0.000123963 -0.000050266 26 8 -0.005410265 -0.000022218 -0.002170274 27 1 -0.000184063 0.003517250 -0.000095888 28 1 -0.000806515 -0.002114767 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005813885 RMS 0.001298386 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 0.007348206 RMS 0.001318303 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= -3.29D-03 DEPred=-5.60D-03 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1186D+00 Trust test= 5.87D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00434 0.00655 0.00697 0.01262 Eigenvalues --- 0.01513 0.01615 0.02032 0.02072 0.02113 Eigenvalues --- 0.02116 0.02125 0.02130 0.02133 0.02134 Eigenvalues --- 0.02138 0.02145 0.02146 0.02146 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.05468 0.06633 Eigenvalues --- 0.08772 0.15900 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16210 0.19924 0.21016 0.21997 Eigenvalues --- 0.22000 0.22000 0.22008 0.23474 0.23697 Eigenvalues --- 0.24732 0.24960 0.24999 0.25829 0.27532 Eigenvalues --- 0.31791 0.33003 0.33798 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35215 0.35223 Eigenvalues --- 0.35236 0.35384 0.35462 0.40554 0.41412 Eigenvalues --- 0.41860 0.41951 0.42341 0.45146 0.45525 Eigenvalues --- 0.46016 0.46052 0.46242 0.46338 0.46565 Eigenvalues --- 0.46890 0.53433 0.96519 RFO step: Lambda=-1.11598392D-03 EMin= 2.31997190D-03 Quartic linear search produced a step of -0.23638. Iteration 1 RMS(Cart)= 0.11762297 RMS(Int)= 0.00306724 Iteration 2 RMS(Cart)= 0.01083986 RMS(Int)= 0.00081331 Iteration 3 RMS(Cart)= 0.00003316 RMS(Int)= 0.00081318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93219 0.00056 -0.00008 0.00165 0.00157 2.93375 R2 2.88325 -0.00735 -0.00759 -0.00683 -0.01443 2.86882 R3 2.70409 0.00052 0.00097 -0.00041 0.00056 2.70465 R4 2.06689 0.00122 0.00379 -0.00266 0.00113 2.06802 R5 2.83645 -0.00020 0.00195 -0.00328 -0.00132 2.83513 R6 2.30366 0.00204 -0.00082 0.00278 0.00196 2.30562 R7 2.65205 0.00085 0.00102 0.00004 0.00106 2.65312 R8 2.65448 0.00013 0.00001 0.00024 0.00025 2.65473 R9 2.63516 0.00002 0.00051 -0.00069 -0.00018 2.63498 R10 2.04951 -0.00064 0.00084 -0.00258 -0.00174 2.04778 R11 2.63822 0.00011 -0.00034 0.00064 0.00029 2.63851 R12 2.05299 0.00005 -0.00001 0.00014 0.00012 2.05312 R13 2.64198 -0.00007 0.00029 -0.00057 -0.00029 2.64169 R14 2.05385 0.00004 -0.00009 0.00022 0.00012 2.05397 R15 2.62837 0.00021 -0.00004 0.00038 0.00033 2.62870 R16 2.05356 -0.00002 -0.00007 0.00005 -0.00002 2.05354 R17 2.05085 -0.00001 -0.00007 0.00008 0.00001 2.05086 R18 2.64316 -0.00046 -0.00046 -0.00023 -0.00069 2.64247 R19 2.65016 -0.00274 -0.00133 -0.00281 -0.00413 2.64602 R20 2.63818 -0.00042 -0.00012 -0.00049 -0.00061 2.63757 R21 2.05625 0.00007 0.00003 0.00010 0.00013 2.05639 R22 2.63405 0.00093 0.00052 0.00093 0.00145 2.63550 R23 2.05378 -0.00008 0.00000 -0.00017 -0.00017 2.05361 R24 2.63800 0.00098 0.00055 0.00095 0.00150 2.63950 R25 2.05337 0.00007 0.00014 -0.00005 0.00009 2.05346 R26 2.63236 0.00033 0.00029 0.00010 0.00039 2.63275 R27 2.05393 -0.00010 0.00001 -0.00022 -0.00021 2.05372 R28 2.05230 0.00124 -0.00057 0.00348 0.00291 2.05521 R29 1.82936 0.00295 0.00127 0.00239 0.00367 1.83302 A1 1.97542 -0.00041 -0.00143 -0.00715 -0.00790 1.96752 A2 1.88216 0.00420 0.00162 0.00800 0.01054 1.89270 A3 1.88295 -0.00020 0.00102 0.00860 0.00990 1.89285 A4 2.02659 -0.00632 -0.02974 0.00752 -0.02211 2.00448 A5 1.88166 0.00094 0.00216 -0.00046 0.00111 1.88276 A6 1.80262 0.00229 0.02936 -0.01715 0.01196 1.81459 A7 2.05539 0.00308 -0.00152 0.01570 0.00871 2.06411 A8 2.11154 -0.00183 0.00363 -0.00665 -0.00848 2.10306 A9 2.11380 -0.00116 -0.00178 0.00331 -0.00399 2.10982 A10 2.15177 0.00160 0.00019 0.00448 0.00465 2.15642 A11 2.05312 -0.00141 0.00035 -0.00486 -0.00455 2.04858 A12 2.07825 -0.00020 -0.00055 0.00029 -0.00026 2.07799 A13 2.09948 -0.00019 0.00052 -0.00131 -0.00079 2.09869 A14 2.10512 -0.00014 0.00039 -0.00146 -0.00110 2.10402 A15 2.07855 0.00033 -0.00092 0.00262 0.00167 2.08022 A16 2.09693 0.00025 -0.00042 0.00142 0.00101 2.09794 A17 2.08913 -0.00006 0.00028 -0.00054 -0.00026 2.08887 A18 2.09712 -0.00018 0.00014 -0.00090 -0.00076 2.09636 A19 2.09366 -0.00002 0.00001 -0.00024 -0.00023 2.09343 A20 2.09476 -0.00002 -0.00015 0.00019 0.00004 2.09481 A21 2.09475 0.00004 0.00014 0.00005 0.00019 2.09495 A22 2.09342 -0.00001 0.00048 -0.00084 -0.00036 2.09306 A23 2.09585 0.00004 -0.00024 0.00060 0.00035 2.09621 A24 2.09391 -0.00003 -0.00023 0.00024 0.00001 2.09392 A25 2.10460 0.00017 -0.00004 0.00069 0.00065 2.10526 A26 2.06351 -0.00007 -0.00047 0.00045 -0.00002 2.06349 A27 2.11505 -0.00011 0.00051 -0.00114 -0.00063 2.11442 A28 2.08341 0.00104 0.00276 -0.00051 0.00223 2.08564 A29 2.13465 -0.00350 -0.00652 -0.00100 -0.00754 2.12711 A30 2.06490 0.00246 0.00379 0.00170 0.00547 2.07037 A31 2.11399 -0.00127 -0.00216 -0.00137 -0.00353 2.11046 A32 2.08314 0.00076 0.00129 0.00100 0.00229 2.08542 A33 2.08602 0.00051 0.00088 0.00041 0.00128 2.08730 A34 2.09317 -0.00008 -0.00006 0.00033 0.00027 2.09344 A35 2.09256 -0.00024 -0.00020 -0.00115 -0.00135 2.09121 A36 2.09744 0.00032 0.00026 0.00081 0.00107 2.09850 A37 2.08700 0.00008 0.00064 0.00012 0.00076 2.08776 A38 2.09949 -0.00011 -0.00065 0.00010 -0.00055 2.09894 A39 2.09670 0.00003 0.00001 -0.00023 -0.00021 2.09649 A40 2.09873 -0.00044 0.00010 -0.00125 -0.00116 2.09757 A41 2.09405 0.00047 0.00012 0.00158 0.00170 2.09576 A42 2.09040 -0.00004 -0.00022 -0.00034 -0.00055 2.08985 A43 2.10853 -0.00074 -0.00230 0.00052 -0.00178 2.10675 A44 2.10234 -0.00057 -0.00514 0.00425 -0.00088 2.10146 A45 2.07231 0.00131 0.00742 -0.00477 0.00266 2.07497 A46 1.87092 0.00348 0.00489 0.00945 0.01434 1.88526 D1 3.00697 0.00101 0.00556 -0.16142 -0.15578 2.85120 D2 -0.20902 0.00241 0.01151 0.02586 0.03700 -0.17202 D3 -1.00980 -0.00428 -0.03267 -0.15031 -0.18265 -1.19246 D4 2.05739 -0.00288 -0.02672 0.03698 0.01012 2.06751 D5 0.92655 0.00023 0.00305 -0.16227 -0.15893 0.76762 D6 -2.28944 0.00162 0.00901 0.02502 0.03384 -2.25560 D7 -1.75577 -0.00037 0.00177 -0.03731 -0.03584 -1.79161 D8 1.36237 -0.00011 0.00319 -0.02804 -0.02516 1.33721 D9 2.33653 -0.00042 0.02374 -0.04874 -0.02472 2.31181 D10 -0.82851 -0.00015 0.02516 -0.03948 -0.01405 -0.84256 D11 0.32539 -0.00024 0.00362 -0.03125 -0.02759 0.29780 D12 -2.83965 0.00002 0.00504 -0.02198 -0.01691 -2.85657 D13 -1.06726 0.00130 0.00474 0.00216 0.00690 -1.06036 D14 1.17018 -0.00060 -0.01667 0.00538 -0.01208 1.15810 D15 -3.05773 -0.00121 -0.01227 -0.00288 -0.01435 -3.07208 D16 -0.14675 0.00124 -0.01787 0.17990 0.16209 0.01533 D17 3.00457 0.00152 -0.01654 0.19073 0.17426 -3.10435 D18 3.06934 -0.00013 -0.02400 -0.00720 -0.03127 3.03807 D19 -0.06252 0.00016 -0.02266 0.00364 -0.01909 -0.08161 D20 -3.12549 0.00022 -0.00118 0.01069 0.00954 -3.11594 D21 0.02468 0.00061 -0.00644 0.03160 0.02518 0.04986 D22 0.00624 -0.00008 -0.00252 -0.00032 -0.00285 0.00340 D23 -3.12678 0.00031 -0.00779 0.02059 0.01279 -3.11399 D24 3.13029 -0.00020 0.00074 -0.00983 -0.00905 3.12124 D25 -0.00498 -0.00022 -0.00012 -0.00935 -0.00945 -0.01443 D26 -0.00200 0.00006 0.00201 0.00051 0.00253 0.00053 D27 -3.13727 0.00004 0.00115 0.00099 0.00213 -3.13514 D28 -0.00624 0.00005 0.00142 0.00040 0.00182 -0.00442 D29 3.14065 0.00008 -0.00100 0.00465 0.00366 -3.13888 D30 3.12691 -0.00033 0.00659 -0.02022 -0.01362 3.11330 D31 -0.00938 -0.00030 0.00417 -0.01596 -0.01178 -0.02117 D32 0.00192 -0.00002 0.00023 -0.00066 -0.00043 0.00148 D33 -3.13691 -0.00004 -0.00103 0.00014 -0.00089 -3.13780 D34 3.13819 -0.00005 0.00266 -0.00493 -0.00227 3.13592 D35 -0.00064 -0.00007 0.00140 -0.00413 -0.00273 -0.00337 D36 0.00232 0.00000 -0.00074 0.00085 0.00011 0.00243 D37 -3.14070 -0.00001 -0.00065 0.00009 -0.00056 -3.14126 D38 3.14116 0.00002 0.00052 0.00005 0.00056 -3.14147 D39 -0.00187 0.00001 0.00060 -0.00071 -0.00011 -0.00197 D40 -0.00227 -0.00002 -0.00040 -0.00078 -0.00117 -0.00344 D41 3.13282 -0.00001 0.00049 -0.00126 -0.00076 3.13206 D42 3.14076 -0.00001 -0.00048 -0.00003 -0.00051 3.14025 D43 -0.00734 0.00001 0.00040 -0.00050 -0.00010 -0.00744 D44 3.12965 -0.00011 -0.00224 0.00218 -0.00002 3.12963 D45 -0.02153 0.00009 -0.00059 0.00668 0.00611 -0.01542 D46 0.01057 -0.00028 -0.00350 -0.00668 -0.01017 0.00040 D47 -3.14061 -0.00008 -0.00185 -0.00219 -0.00404 3.13853 D48 -3.12993 -0.00011 0.00067 -0.00571 -0.00504 -3.13497 D49 0.01005 -0.00011 0.00424 -0.01109 -0.00680 0.00325 D50 -0.01155 0.00013 0.00207 0.00343 0.00550 -0.00605 D51 3.12843 0.00013 0.00563 -0.00194 0.00374 3.13217 D52 -0.00361 0.00025 0.00250 0.00565 0.00815 0.00454 D53 3.13230 0.00018 0.00173 0.00382 0.00555 3.13785 D54 -3.13560 0.00005 0.00085 0.00115 0.00201 -3.13359 D55 0.00031 -0.00003 0.00007 -0.00068 -0.00060 -0.00029 D56 -0.00261 -0.00004 -0.00001 -0.00123 -0.00124 -0.00385 D57 3.13948 -0.00010 -0.00103 -0.00209 -0.00312 3.13636 D58 -3.13850 0.00004 0.00077 0.00061 0.00138 -3.13712 D59 0.00358 -0.00002 -0.00025 -0.00025 -0.00049 0.00309 D60 0.00162 -0.00010 -0.00141 -0.00195 -0.00336 -0.00174 D61 -3.13614 -0.00005 -0.00177 0.00034 -0.00141 -3.13755 D62 -3.14047 -0.00005 -0.00039 -0.00110 -0.00149 3.14123 D63 0.00496 0.00001 -0.00075 0.00120 0.00046 0.00542 D64 0.00560 0.00005 0.00035 0.00082 0.00117 0.00677 D65 -3.13440 0.00005 -0.00325 0.00609 0.00290 -3.13150 D66 -3.13982 0.00000 0.00071 -0.00147 -0.00077 -3.14059 D67 0.00336 0.00000 -0.00289 0.00381 0.00097 0.00433 Item Value Threshold Converged? Maximum Force 0.007348 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.483153 0.001800 NO RMS Displacement 0.118983 0.001200 NO Predicted change in Energy=-9.912654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006629 0.132873 -0.032966 2 6 0 0.029722 0.280378 1.512314 3 6 0 1.343648 0.130241 2.220771 4 6 0 2.557298 -0.118947 1.560401 5 6 0 3.734672 -0.276859 2.290553 6 6 0 3.715285 -0.182924 3.683493 7 6 0 2.512044 0.068416 4.349243 8 6 0 1.335799 0.221557 3.622600 9 1 0 0.389274 0.408468 4.119553 10 1 0 2.494037 0.142344 5.433261 11 1 0 4.635376 -0.302996 4.249528 12 1 0 4.669191 -0.466869 1.770006 13 1 0 2.595645 -0.168737 0.478588 14 8 0 -1.011114 0.389255 2.139535 15 6 0 -1.391119 -0.095509 -0.579610 16 6 0 -1.777795 -1.382796 -0.965251 17 6 0 -3.060132 -1.628963 -1.458310 18 6 0 -3.973456 -0.581636 -1.576548 19 6 0 -3.597693 0.708394 -1.195007 20 6 0 -2.318508 0.946945 -0.697249 21 1 0 -2.051396 1.957718 -0.397587 22 1 0 -4.304685 1.529339 -1.280461 23 1 0 -4.971550 -0.766620 -1.964334 24 1 0 -3.340515 -2.635785 -1.756083 25 1 0 -1.067293 -2.202853 -0.882425 26 8 0 0.701517 1.245935 -0.604515 27 1 0 0.238274 2.056337 -0.340809 28 1 0 0.619997 -0.730787 -0.307682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552475 0.000000 3 C 2.620488 1.500285 0.000000 4 C 3.017970 2.559378 1.403969 0.000000 5 C 4.411907 3.826594 2.426436 1.394370 0.000000 6 C 5.259841 4.302562 2.803977 2.419204 1.396238 7 C 5.048268 3.775582 2.428861 2.795495 2.419139 8 C 3.890722 2.482460 1.404822 2.420881 2.788791 9 H 4.179208 2.635029 2.143272 3.395254 3.873835 10 H 6.005574 4.633112 3.412277 3.882180 3.404632 11 H 6.320999 5.389315 3.890889 3.403481 2.156277 12 H 5.034866 4.706321 3.408660 2.150599 1.086462 13 H 2.656250 2.802545 2.166122 1.083637 2.142963 14 O 2.412735 1.220081 2.370357 3.650647 4.794684 15 C 1.518117 2.556604 3.920720 4.491124 5.877453 16 C 2.520035 3.488781 4.709928 5.173902 6.496972 17 C 3.813227 4.692269 6.001976 6.553494 7.877279 18 C 4.328307 5.129285 6.572518 7.259839 8.629171 19 C 3.830496 4.546528 6.034786 6.794165 8.178228 20 C 2.551519 3.292517 4.753234 5.477828 6.860441 21 H 2.774612 3.285155 4.660664 5.420914 6.760030 22 H 4.700403 5.305335 6.791154 7.607507 8.980298 23 H 5.414937 6.180292 7.628971 8.338273 9.702692 24 H 4.673111 5.526745 6.738519 7.219261 8.485167 25 H 2.707490 3.620034 4.570097 4.842284 6.069276 26 O 1.431239 2.421688 3.104729 3.161280 4.460981 27 H 1.961668 2.575187 3.390190 3.704637 4.959100 28 H 1.094348 2.164085 2.767330 2.759931 4.081431 6 7 8 9 10 6 C 0.000000 7 C 1.397920 0.000000 8 C 2.414387 1.391048 0.000000 9 H 3.406206 2.162070 1.085268 0.000000 10 H 2.158456 1.086686 2.150879 2.495331 0.000000 11 H 1.086913 2.157875 3.399323 4.307256 2.486943 12 H 2.156849 3.404743 3.875247 4.960270 4.303705 13 H 3.394880 3.878814 3.409451 4.296262 4.965469 14 O 5.005001 4.171138 2.781296 2.425268 4.816189 15 C 6.652597 6.289288 5.019480 5.050339 7.162795 16 C 7.295508 6.982305 5.772070 5.810339 7.843185 17 C 8.627598 8.225443 6.968808 6.867466 9.026631 18 C 9.324362 8.809045 7.474252 7.242878 9.565042 19 C 8.835941 8.275093 6.912719 6.650594 9.020173 20 C 7.541497 7.040819 5.704494 5.551903 7.835249 21 H 7.381881 6.850317 5.536176 5.362984 7.612840 22 H 9.586063 8.960785 7.587185 7.242220 9.655074 23 H 10.377849 9.826633 8.483689 8.193470 10.549200 24 H 9.240661 8.879197 7.678707 7.596176 9.666781 25 H 6.913810 6.733548 5.652244 5.827552 7.620427 26 O 5.432444 5.404098 4.395471 4.807875 6.394199 27 H 5.770520 5.578391 4.503287 4.757426 6.487813 28 H 5.080398 5.089746 4.106879 4.577286 6.101870 11 12 13 14 15 11 H 0.000000 12 H 2.485162 0.000000 13 H 4.289349 2.460941 0.000000 14 O 6.067464 5.756332 4.009839 0.000000 15 C 7.725430 6.510450 4.125462 2.788036 0.000000 16 C 8.335985 7.062873 4.762939 3.656181 1.398336 17 C 9.672561 8.456650 6.153995 4.606101 2.430885 18 C 10.398691 9.268653 6.895444 4.850502 2.810457 19 C 9.922161 8.860807 6.475161 4.232187 2.427744 20 C 8.624932 7.544147 5.174577 3.172955 1.400214 21 H 8.451001 7.466148 5.185025 3.158995 2.164448 22 H 10.670657 9.686106 7.320675 4.883009 3.408840 23 H 11.450767 10.343067 7.974195 5.819179 3.897093 24 H 10.253004 9.016256 6.805738 5.454614 3.411339 25 H 7.903596 6.554104 4.405349 3.981761 2.153476 26 O 6.437093 4.930972 2.600410 3.346164 2.485803 27 H 6.780276 5.518617 3.343586 3.239172 2.709684 28 H 6.088878 4.558773 2.199388 3.147044 2.126526 16 17 18 19 20 16 C 0.000000 17 C 1.395742 0.000000 18 C 2.415878 1.394645 0.000000 19 C 2.781706 2.412786 1.396764 0.000000 20 C 2.406634 2.786489 2.418383 1.393191 0.000000 21 H 3.399431 3.873882 3.395965 2.141897 1.087570 22 H 3.868470 3.399326 2.157219 1.086780 2.150400 23 H 3.402633 2.157131 1.086642 2.157548 3.403004 24 H 2.153483 1.086726 2.156936 3.400659 3.873187 25 H 1.088194 2.152301 3.399401 3.869882 3.394268 26 O 3.631438 4.810822 5.112752 4.372737 3.036206 27 H 4.035108 5.070476 5.120998 4.154665 2.809793 28 H 2.570392 3.959042 4.767816 4.543951 3.406077 21 22 23 24 25 21 H 0.000000 22 H 2.457700 0.000000 23 H 4.289990 2.486728 0.000000 24 H 4.960605 4.301639 2.489463 0.000000 25 H 4.302775 4.956652 4.298432 2.473508 0.000000 26 O 2.850962 5.059573 6.171157 5.721177 3.885879 27 H 2.292496 4.668957 6.143874 6.068504 4.487600 28 H 3.791105 5.505176 5.831910 4.627367 2.311764 26 27 28 26 O 0.000000 27 H 0.969993 0.000000 28 H 2.000546 2.813338 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 0.482224 -0.747009 0.226960 2 6 0 -0.476790 0.473507 0.198495 3 6 0 -1.944354 0.219838 0.017485 4 6 0 -2.500184 -1.063111 -0.109882 5 6 0 -3.871965 -1.217930 -0.306133 6 6 0 -4.702916 -0.097814 -0.372029 7 6 0 -4.158704 1.183319 -0.242752 8 6 0 -2.789754 1.339683 -0.051595 9 1 0 -2.345036 2.325176 0.042416 10 1 0 -4.803079 2.056880 -0.293322 11 1 0 -5.772304 -0.222022 -0.521566 12 1 0 -4.292738 -2.215103 -0.400981 13 1 0 -1.874276 -1.944518 -0.034846 14 8 0 -0.032779 1.609927 0.196725 15 6 0 1.933574 -0.357809 0.010662 16 6 0 2.525431 -0.573023 -1.237830 17 6 0 3.853286 -0.213436 -1.473610 18 6 0 4.609629 0.364228 -0.454158 19 6 0 4.028823 0.583124 0.797121 20 6 0 2.700935 0.228287 1.024687 21 1 0 2.267143 0.416885 2.004005 22 1 0 4.610221 1.036225 1.595724 23 1 0 5.645321 0.641689 -0.630646 24 1 0 4.296332 -0.392070 -2.449711 25 1 0 1.942797 -1.030219 -2.035124 26 8 0 0.231202 -1.492325 1.422760 27 1 0 0.407947 -0.912732 2.180204 28 1 0 0.194860 -1.432131 -0.576550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5730627 0.2522866 0.2442030 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 986.4204420869 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-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999200 -0.039777 -0.004257 0.000031 Ang= -4.59 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) = -691.143976042 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 -0.000731152 0.003195892 0.000364727 2 6 -0.000184068 -0.018848631 0.000229715 3 6 -0.000177050 0.004802876 0.000005228 4 6 0.000262227 0.001083694 -0.000331868 5 6 0.000015943 -0.000112939 0.000277710 6 6 0.000146180 0.000005244 -0.000130459 7 6 -0.000173187 -0.000242586 0.000041239 8 6 -0.000000776 0.000026571 0.000454163 9 1 0.000090975 0.000120145 -0.000081587 10 1 -0.000034161 -0.000044662 -0.000028461 11 1 0.000011655 -0.000043652 -0.000068437 12 1 0.000027741 -0.000103841 0.000022231 13 1 -0.000299669 0.000742281 -0.000551333 14 8 -0.000404667 0.007624642 0.000374695 15 6 0.000981753 0.001187736 -0.000084652 16 6 0.000298744 -0.000115336 -0.000414531 17 6 -0.000046178 0.000039400 -0.000085068 18 6 -0.000036690 -0.000013764 -0.000013659 19 6 -0.000174329 -0.000025535 -0.000101562 20 6 0.000535143 0.000318602 0.000362121 21 1 0.000466567 -0.000121636 0.000291802 22 1 0.000031545 -0.000007925 -0.000022831 23 1 -0.000032649 -0.000053433 0.000003413 24 1 -0.000005619 -0.000019006 0.000010353 25 1 -0.000036348 0.000027789 0.000022810 26 8 -0.000196917 0.000817187 -0.001900758 27 1 -0.000291785 0.000370965 -0.000136970 28 1 -0.000043228 -0.000610077 0.001491970 ------------------------------------------------------------------- Cartesian Forces: Max 0.018848631 RMS 0.002343354 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 0.004136072 RMS 0.000938604 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 2.56D-04 DEPred=-9.91D-04 R=-2.58D-01 Trust test=-2.58D-01 RLast= 3.89D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56652. Iteration 1 RMS(Cart)= 0.06779933 RMS(Int)= 0.00098318 Iteration 2 RMS(Cart)= 0.00338588 RMS(Int)= 0.00019606 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00019605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93375 -0.00026 -0.00089 0.00000 -0.00089 2.93287 R2 2.86882 -0.00200 0.00817 0.00000 0.00817 2.87700 R3 2.70465 0.00150 -0.00031 0.00000 -0.00031 2.70434 R4 2.06802 0.00008 -0.00064 0.00000 -0.00064 2.06738 R5 2.83513 -0.00093 0.00075 0.00000 0.00075 2.83588 R6 2.30562 0.00122 -0.00111 0.00000 -0.00111 2.30451 R7 2.65312 -0.00007 -0.00060 0.00000 -0.00060 2.65251 R8 2.65473 0.00021 -0.00014 0.00000 -0.00014 2.65459 R9 2.63498 0.00013 0.00010 0.00000 0.00010 2.63508 R10 2.04778 0.00050 0.00098 0.00000 0.00098 2.04876 R11 2.63851 -0.00003 -0.00016 0.00000 -0.00016 2.63835 R12 2.05312 0.00003 -0.00007 0.00000 -0.00007 2.05305 R13 2.64169 0.00030 0.00016 0.00000 0.00017 2.64185 R14 2.05397 -0.00002 -0.00007 0.00000 -0.00007 2.05390 R15 2.62870 -0.00002 -0.00019 0.00000 -0.00019 2.62851 R16 2.05354 -0.00003 0.00001 0.00000 0.00001 2.05355 R17 2.05086 -0.00009 0.00000 0.00000 0.00000 2.05086 R18 2.64247 0.00001 0.00039 0.00000 0.00039 2.64286 R19 2.64602 -0.00066 0.00234 0.00000 0.00234 2.64836 R20 2.63757 0.00011 0.00035 0.00000 0.00035 2.63791 R21 2.05639 -0.00004 -0.00008 0.00000 -0.00008 2.05631 R22 2.63550 0.00016 -0.00082 0.00000 -0.00082 2.63467 R23 2.05361 0.00002 0.00009 0.00000 0.00009 2.05371 R24 2.63950 0.00021 -0.00085 0.00000 -0.00085 2.63865 R25 2.05346 0.00004 -0.00005 0.00000 -0.00005 2.05341 R26 2.63275 0.00022 -0.00022 0.00000 -0.00022 2.63253 R27 2.05372 -0.00003 0.00012 0.00000 0.00012 2.05384 R28 2.05521 0.00008 -0.00165 0.00000 -0.00165 2.05356 R29 1.83302 0.00041 -0.00208 0.00000 -0.00208 1.83094 A1 1.96752 0.00083 0.00448 0.00000 0.00448 1.97201 A2 1.89270 0.00184 -0.00597 0.00000 -0.00592 1.88678 A3 1.89285 -0.00149 -0.00561 0.00000 -0.00559 1.88726 A4 2.00448 -0.00293 0.01252 0.00000 0.01253 2.01701 A5 1.88276 0.00108 -0.00063 0.00000 -0.00065 1.88212 A6 1.81459 0.00063 -0.00678 0.00000 -0.00675 1.80783 A7 2.06411 -0.00053 -0.00494 0.00000 -0.00359 2.06052 A8 2.10306 0.00062 0.00480 0.00000 0.00615 2.10921 A9 2.10982 0.00049 0.00226 0.00000 0.00361 2.11342 A10 2.15642 -0.00142 -0.00263 0.00000 -0.00262 2.15379 A11 2.04858 0.00108 0.00258 0.00000 0.00258 2.05116 A12 2.07799 0.00035 0.00015 0.00000 0.00015 2.07814 A13 2.09869 -0.00015 0.00045 0.00000 0.00045 2.09914 A14 2.10402 -0.00038 0.00062 0.00000 0.00063 2.10465 A15 2.08022 0.00053 -0.00095 0.00000 -0.00094 2.07929 A16 2.09794 -0.00004 -0.00057 0.00000 -0.00057 2.09736 A17 2.08887 0.00006 0.00015 0.00000 0.00015 2.08902 A18 2.09636 -0.00002 0.00043 0.00000 0.00043 2.09679 A19 2.09343 0.00010 0.00013 0.00000 0.00013 2.09356 A20 2.09481 -0.00012 -0.00002 0.00000 -0.00002 2.09478 A21 2.09495 0.00002 -0.00011 0.00000 -0.00011 2.09484 A22 2.09306 0.00002 0.00021 0.00000 0.00021 2.09327 A23 2.09621 0.00002 -0.00020 0.00000 -0.00020 2.09601 A24 2.09392 -0.00004 -0.00001 0.00000 -0.00001 2.09391 A25 2.10526 -0.00028 -0.00037 0.00000 -0.00037 2.10488 A26 2.06349 0.00010 0.00001 0.00000 0.00001 2.06350 A27 2.11442 0.00017 0.00036 0.00000 0.00036 2.11478 A28 2.08564 0.00114 -0.00126 0.00000 -0.00126 2.08438 A29 2.12711 -0.00170 0.00427 0.00000 0.00428 2.13138 A30 2.07037 0.00056 -0.00310 0.00000 -0.00309 2.06728 A31 2.11046 -0.00034 0.00200 0.00000 0.00200 2.11246 A32 2.08542 0.00017 -0.00129 0.00000 -0.00129 2.08413 A33 2.08730 0.00017 -0.00073 0.00000 -0.00073 2.08658 A34 2.09344 -0.00001 -0.00015 0.00000 -0.00015 2.09329 A35 2.09121 0.00000 0.00076 0.00000 0.00076 2.09198 A36 2.09850 0.00001 -0.00060 0.00000 -0.00060 2.09790 A37 2.08776 0.00005 -0.00043 0.00000 -0.00043 2.08733 A38 2.09894 -0.00007 0.00031 0.00000 0.00031 2.09925 A39 2.09649 0.00002 0.00012 0.00000 0.00012 2.09661 A40 2.09757 -0.00011 0.00066 0.00000 0.00066 2.09823 A41 2.09576 0.00006 -0.00097 0.00000 -0.00097 2.09479 A42 2.08985 0.00005 0.00031 0.00000 0.00031 2.09016 A43 2.10675 -0.00015 0.00101 0.00000 0.00101 2.10776 A44 2.10146 -0.00048 0.00050 0.00000 0.00050 2.10196 A45 2.07497 0.00063 -0.00150 0.00000 -0.00150 2.07347 A46 1.88526 0.00014 -0.00812 0.00000 -0.00812 1.87713 D1 2.85120 0.00406 0.08825 0.00000 0.08822 2.93941 D2 -0.17202 -0.00141 -0.02096 0.00000 -0.02094 -0.19296 D3 -1.19246 0.00228 0.10348 0.00000 0.10347 -1.08899 D4 2.06751 -0.00319 -0.00573 0.00000 -0.00569 2.06182 D5 0.76762 0.00319 0.09004 0.00000 0.09000 0.85762 D6 -2.25560 -0.00228 -0.01917 0.00000 -0.01916 -2.27475 D7 -1.79161 0.00015 0.02030 0.00000 0.02028 -1.77133 D8 1.33721 0.00027 0.01426 0.00000 0.01424 1.35144 D9 2.31181 -0.00066 0.01401 0.00000 0.01402 2.32583 D10 -0.84256 -0.00054 0.00796 0.00000 0.00798 -0.83457 D11 0.29780 -0.00047 0.01563 0.00000 0.01563 0.31343 D12 -2.85657 -0.00035 0.00958 0.00000 0.00959 -2.84698 D13 -1.06036 -0.00048 -0.00391 0.00000 -0.00393 -1.06429 D14 1.15810 -0.00008 0.00684 0.00000 0.00684 1.16494 D15 -3.07208 0.00011 0.00813 0.00000 0.00815 -3.06393 D16 0.01533 -0.00137 -0.09183 0.00000 -0.09186 -0.07653 D17 -3.10435 -0.00159 -0.09872 0.00000 -0.09876 3.08007 D18 3.03807 0.00414 0.01771 0.00000 0.01775 3.05582 D19 -0.08161 0.00391 0.01082 0.00000 0.01085 -0.07076 D20 -3.11594 0.00017 -0.00541 0.00000 -0.00541 -3.12136 D21 0.04986 0.00027 -0.01427 0.00000 -0.01427 0.03559 D22 0.00340 0.00041 0.00161 0.00000 0.00161 0.00501 D23 -3.11399 0.00051 -0.00725 0.00000 -0.00724 -3.12123 D24 3.12124 -0.00025 0.00513 0.00000 0.00512 3.12636 D25 -0.01443 -0.00005 0.00535 0.00000 0.00535 -0.00909 D26 0.00053 -0.00044 -0.00143 0.00000 -0.00143 -0.00090 D27 -3.13514 -0.00024 -0.00121 0.00000 -0.00120 -3.13634 D28 -0.00442 -0.00014 -0.00103 0.00000 -0.00103 -0.00545 D29 -3.13888 -0.00012 -0.00207 0.00000 -0.00207 -3.14095 D30 3.11330 -0.00024 0.00771 0.00000 0.00771 3.12101 D31 -0.02117 -0.00023 0.00668 0.00000 0.00668 -0.01449 D32 0.00148 -0.00011 0.00025 0.00000 0.00025 0.00173 D33 -3.13780 -0.00003 0.00050 0.00000 0.00050 -3.13730 D34 3.13592 -0.00013 0.00129 0.00000 0.00129 3.13720 D35 -0.00337 -0.00004 0.00154 0.00000 0.00154 -0.00183 D36 0.00243 0.00008 -0.00006 0.00000 -0.00006 0.00237 D37 -3.14126 0.00009 0.00032 0.00000 0.00031 -3.14094 D38 -3.14147 -0.00001 -0.00032 0.00000 -0.00032 3.14140 D39 -0.00197 0.00000 0.00006 0.00000 0.00006 -0.00191 D40 -0.00344 0.00020 0.00066 0.00000 0.00066 -0.00278 D41 3.13206 -0.00001 0.00043 0.00000 0.00043 3.13249 D42 3.14025 0.00019 0.00029 0.00000 0.00029 3.14054 D43 -0.00744 -0.00002 0.00006 0.00000 0.00005 -0.00739 D44 3.12963 0.00009 0.00001 0.00000 0.00000 3.12963 D45 -0.01542 0.00009 -0.00346 0.00000 -0.00347 -0.01889 D46 0.00040 -0.00001 0.00576 0.00000 0.00577 0.00617 D47 3.13853 -0.00001 0.00229 0.00000 0.00229 3.14083 D48 -3.13497 -0.00012 0.00286 0.00000 0.00285 -3.13212 D49 0.00325 -0.00015 0.00385 0.00000 0.00385 0.00710 D50 -0.00605 0.00001 -0.00312 0.00000 -0.00312 -0.00916 D51 3.13217 -0.00002 -0.00212 0.00000 -0.00212 3.13005 D52 0.00454 0.00000 -0.00462 0.00000 -0.00462 -0.00008 D53 3.13785 0.00001 -0.00314 0.00000 -0.00314 3.13471 D54 -3.13359 0.00001 -0.00114 0.00000 -0.00114 -3.13473 D55 -0.00029 0.00002 0.00034 0.00000 0.00034 0.00005 D56 -0.00385 0.00001 0.00070 0.00000 0.00071 -0.00314 D57 3.13636 0.00001 0.00176 0.00000 0.00177 3.13813 D58 -3.13712 0.00000 -0.00078 0.00000 -0.00078 -3.13790 D59 0.00309 0.00000 0.00028 0.00000 0.00028 0.00337 D60 -0.00174 -0.00001 0.00190 0.00000 0.00190 0.00016 D61 -3.13755 -0.00001 0.00080 0.00000 0.00080 -3.13675 D62 3.14123 -0.00001 0.00084 0.00000 0.00085 -3.14111 D63 0.00542 -0.00001 -0.00026 0.00000 -0.00026 0.00516 D64 0.00677 0.00000 -0.00066 0.00000 -0.00066 0.00610 D65 -3.13150 0.00004 -0.00164 0.00000 -0.00165 -3.13315 D66 -3.14059 0.00000 0.00044 0.00000 0.00044 -3.14015 D67 0.00433 0.00003 -0.00055 0.00000 -0.00055 0.00378 Item Value Threshold Converged? Maximum Force 0.004136 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.271649 0.001800 NO RMS Displacement 0.067545 0.001200 NO Predicted change in Energy=-3.709186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004226 0.072168 -0.010697 2 6 0 0.011892 0.154418 1.539043 3 6 0 1.338191 0.073373 2.236473 4 6 0 2.549823 -0.161260 1.567797 5 6 0 3.742868 -0.247925 2.284418 6 6 0 3.740467 -0.095220 3.672192 7 6 0 2.539026 0.143153 4.346095 8 6 0 1.347589 0.224959 3.632986 9 1 0 0.402499 0.400920 4.136618 10 1 0 2.534608 0.262966 5.426152 11 1 0 4.672320 -0.159245 4.227936 12 1 0 4.675351 -0.429205 1.757223 13 1 0 2.573657 -0.263250 0.488710 14 8 0 -1.025179 0.271602 2.169850 15 6 0 -1.402924 -0.116443 -0.581572 16 6 0 -1.807710 -1.387278 -1.002342 17 6 0 -3.087287 -1.601092 -1.517676 18 6 0 -3.983359 -0.537751 -1.618591 19 6 0 -3.592936 0.735305 -1.198366 20 6 0 -2.315906 0.942111 -0.681566 21 1 0 -2.039032 1.940609 -0.354069 22 1 0 -4.287409 1.568279 -1.269703 23 1 0 -4.979674 -0.697268 -2.021882 24 1 0 -3.379646 -2.595312 -1.844989 25 1 0 -1.111194 -2.220373 -0.932364 26 8 0 0.726224 1.191060 -0.523037 27 1 0 0.275412 1.995375 -0.225378 28 1 0 0.599706 -0.788756 -0.312251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552005 0.000000 3 C 2.617605 1.500682 0.000000 4 C 3.011527 2.557650 1.403649 0.000000 5 C 4.405761 3.825918 2.426521 1.394423 0.000000 6 C 5.254942 4.302896 2.803683 2.418775 1.396152 7 C 5.045275 3.777045 2.428452 2.794946 2.419233 8 C 3.889367 2.484685 1.404748 2.420648 2.789196 9 H 4.180159 2.638320 2.143213 3.394980 3.874237 10 H 6.003450 4.635245 3.411952 3.881637 3.404614 11 H 6.315825 5.389630 3.890559 3.403137 2.156155 12 H 5.027460 4.704898 3.408650 2.150708 1.086426 13 H 2.647148 2.800051 2.166648 1.084158 2.142862 14 O 2.415968 1.219494 2.372605 3.651092 4.797636 15 C 1.522442 2.563607 3.935876 4.499556 5.891551 16 C 2.523072 3.485171 4.745536 5.205461 6.550560 17 C 3.817859 4.693640 6.040060 6.585611 7.933348 18 C 4.334838 5.139240 6.599537 7.278549 8.660951 19 C 3.837857 4.563510 6.045848 6.796246 8.179887 20 C 2.559439 3.312131 4.756268 5.472876 6.849963 21 H 2.783776 3.313705 4.647915 5.400834 6.721731 22 H 4.708407 5.326542 6.795247 7.602002 8.967481 23 H 5.421437 6.190419 7.657865 8.358614 9.738012 24 H 4.676915 5.524059 6.785146 7.261564 8.561101 25 H 2.707506 3.606772 4.615439 4.888127 6.148183 26 O 1.431073 2.416003 3.039510 3.086400 4.364931 27 H 1.955252 2.563542 3.299137 3.611024 4.832673 28 H 1.094010 2.159258 2.790093 2.780519 4.112744 6 7 8 9 10 6 C 0.000000 7 C 1.398008 0.000000 8 C 2.414522 1.390948 0.000000 9 H 3.406447 2.162192 1.085267 0.000000 10 H 2.158419 1.086692 2.150791 2.495560 0.000000 11 H 1.086876 2.157858 3.399325 4.307377 2.486725 12 H 2.157003 3.404958 3.875618 4.960635 4.303827 13 H 3.394737 3.878889 3.409995 4.296776 4.965558 14 O 5.010287 4.178050 2.788005 2.433755 4.824486 15 C 6.674536 6.315715 5.044242 5.078241 7.193112 16 C 7.369053 7.059894 5.834508 5.872954 7.931240 17 C 8.707503 8.311534 7.037891 6.939575 9.126728 18 C 9.372604 8.864683 7.521954 7.296525 9.630859 19 C 8.842562 8.288102 6.929011 6.673632 9.036268 20 C 7.530665 7.034633 5.705336 5.558553 7.828981 21 H 7.331984 6.803014 5.505385 5.338350 7.559340 22 H 9.572687 8.953679 7.589075 7.251638 9.647705 23 H 10.431961 9.888796 8.535942 8.252329 10.623545 24 H 9.348035 8.992185 7.765880 7.685158 9.798860 25 H 7.018320 6.839041 5.733034 5.903983 7.738835 26 O 5.323544 5.300264 4.311841 4.737246 6.286848 27 H 5.618563 5.427065 4.378460 4.646014 6.328112 28 H 5.120660 5.131238 4.141479 4.609410 6.146482 11 12 13 14 15 11 H 0.000000 12 H 2.485420 0.000000 13 H 4.289174 2.460443 0.000000 14 O 6.073125 5.758249 4.007982 0.000000 15 C 7.748663 6.520215 4.120710 2.804209 0.000000 16 C 8.417521 7.110779 4.762673 3.664292 1.398542 17 C 9.762299 8.506282 6.153186 4.621376 2.432602 18 C 10.452077 9.294146 6.892788 4.874235 2.812748 19 C 9.927710 8.857547 6.470719 4.260665 2.429415 20 C 8.611126 7.530330 5.170132 3.200957 1.401453 21 H 8.393235 7.426742 5.181136 3.191182 2.165145 22 H 10.652939 9.668675 7.315787 4.914675 3.410581 23 H 11.511328 10.371740 7.971465 5.843574 3.899358 24 H 10.375404 9.085754 6.806356 5.466410 3.412982 25 H 8.020347 6.627688 4.407710 3.980083 2.152831 26 O 6.321925 4.839467 2.559620 3.341325 2.499252 27 H 6.618700 5.400811 3.300491 3.224910 2.720930 28 H 6.131539 4.585072 2.194124 3.150466 2.129569 16 17 18 19 20 16 C 0.000000 17 C 1.395924 0.000000 18 C 2.415555 1.394210 0.000000 19 C 2.780434 2.411719 1.396313 0.000000 20 C 2.405662 2.786035 2.418348 1.393074 0.000000 21 H 3.398322 3.872527 3.394362 2.140143 1.086697 22 H 3.867261 3.398043 2.156278 1.086843 2.150538 23 H 3.402489 2.156907 1.086616 2.157194 3.402891 24 H 2.154156 1.086776 2.156219 3.399503 3.872784 25 H 1.088154 2.151986 3.398743 3.868570 3.393454 26 O 3.646694 4.829937 5.135095 4.395330 3.056414 27 H 4.047889 5.090418 5.147320 4.183132 2.834149 28 H 2.574898 3.963187 4.772212 4.548209 3.410731 21 22 23 24 25 21 H 0.000000 22 H 2.456056 0.000000 23 H 4.288050 2.485500 0.000000 24 H 4.959301 4.300056 2.488765 0.000000 25 H 4.302217 4.955403 4.297911 2.473731 0.000000 26 O 2.870020 5.082944 6.194319 5.739542 3.896347 27 H 2.318666 4.700250 6.172008 6.087446 4.493888 28 H 3.796593 5.509647 5.836153 4.631217 2.315435 26 27 28 26 O 0.000000 27 H 0.968894 0.000000 28 H 1.995021 2.804300 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 0.480540 -0.723389 0.210259 2 6 0 -0.473442 0.491318 0.058187 3 6 0 -1.946215 0.223331 -0.047504 4 6 0 -2.494590 -1.067478 -0.105184 5 6 0 -3.872784 -1.240909 -0.227325 6 6 0 -4.717177 -0.130622 -0.286515 7 6 0 -4.180231 1.158708 -0.225324 8 6 0 -2.805226 1.333154 -0.108410 9 1 0 -2.366317 2.324871 -0.067670 10 1 0 -4.835410 2.024498 -0.270587 11 1 0 -5.791393 -0.268628 -0.377696 12 1 0 -4.287179 -2.244269 -0.270510 13 1 0 -1.856223 -1.941438 -0.041314 14 8 0 -0.035740 1.628779 0.016190 15 6 0 1.946244 -0.354961 0.026411 16 6 0 2.578846 -0.638451 -1.188236 17 6 0 3.917362 -0.302446 -1.398191 18 6 0 4.643756 0.325917 -0.387580 19 6 0 4.022803 0.617997 0.828479 20 6 0 2.685737 0.283580 1.031143 21 1 0 2.223306 0.528740 1.983490 22 1 0 4.581222 1.111752 1.619430 23 1 0 5.686887 0.587037 -0.543876 24 1 0 4.391803 -0.537446 -2.347275 25 1 0 2.019631 -1.134519 -1.978978 26 8 0 0.160242 -1.389736 1.435558 27 1 0 0.302985 -0.759062 2.157106 28 1 0 0.220924 -1.458388 -0.557357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6152716 0.2509211 0.2422937 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 986.1812835123 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014734 -0.001823 -0.000010 Ang= -1.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.025092 0.002432 -0.000052 Ang= 2.89 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) = -691.144623286 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000465354 -0.001897617 0.000295525 2 6 0.001126201 -0.006388710 -0.000320339 3 6 -0.000910128 0.001871344 -0.000187927 4 6 0.000828243 -0.000169119 -0.000586064 5 6 -0.000201432 -0.000000369 0.000225282 6 6 0.000112366 0.000090688 0.000004522 7 6 0.000022228 -0.000107190 0.000128472 8 6 -0.000335870 -0.000381486 0.000208028 9 1 0.000047947 0.000107793 -0.000034760 10 1 -0.000033086 -0.000017540 -0.000025682 11 1 0.000025577 -0.000063824 -0.000026005 12 1 0.000049508 -0.000080371 0.000028210 13 1 -0.000197413 0.000874822 0.000073063 14 8 -0.001067568 0.003118756 0.000494751 15 6 0.001534563 0.002393964 0.000697687 16 6 0.000994479 -0.000309933 -0.000705629 17 6 0.000145972 -0.000049293 0.000227644 18 6 -0.000218117 -0.000062391 -0.000066614 19 6 -0.000306588 0.000168105 -0.000183494 20 6 0.001592260 -0.000330054 0.000528080 21 1 0.000851919 0.000420285 0.000477780 22 1 0.000148826 0.000043206 0.000037324 23 1 -0.000033028 -0.000058236 -0.000041843 24 1 0.000132591 -0.000029399 0.000098820 25 1 -0.000038127 -0.000069132 -0.000034596 26 8 -0.003072765 0.000265716 -0.001847147 27 1 -0.000258120 0.002141793 -0.000178276 28 1 -0.000475085 -0.001481810 0.000713190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388710 RMS 0.001085701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061452 RMS 0.000926549 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 -1 1 0 Eigenvalues --- 0.00218 0.00416 0.00657 0.01261 0.01505 Eigenvalues --- 0.01598 0.01967 0.02047 0.02112 0.02115 Eigenvalues --- 0.02124 0.02130 0.02131 0.02134 0.02138 Eigenvalues --- 0.02144 0.02146 0.02146 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.03301 0.05533 0.06633 Eigenvalues --- 0.08734 0.15666 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16180 0.19765 0.20513 0.21971 Eigenvalues --- 0.22000 0.22001 0.22003 0.23465 0.23676 Eigenvalues --- 0.24134 0.24995 0.25209 0.25449 0.27515 Eigenvalues --- 0.31639 0.32072 0.33587 0.35023 0.35171 Eigenvalues --- 0.35173 0.35183 0.35197 0.35205 0.35216 Eigenvalues --- 0.35236 0.35360 0.35385 0.40631 0.41413 Eigenvalues --- 0.41856 0.41954 0.42047 0.45145 0.45528 Eigenvalues --- 0.45913 0.46048 0.46242 0.46338 0.46565 Eigenvalues --- 0.46887 0.53166 0.96001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.42029958D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00070 -0.00070 Iteration 1 RMS(Cart)= 0.10926007 RMS(Int)= 0.01033916 Iteration 2 RMS(Cart)= 0.03523419 RMS(Int)= 0.00034000 Iteration 3 RMS(Cart)= 0.00062784 RMS(Int)= 0.00007514 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93287 -0.00009 0.00000 0.00204 0.00204 2.93491 R2 2.87700 -0.00506 0.00001 -0.02577 -0.02576 2.85124 R3 2.70434 0.00091 0.00000 0.00153 0.00153 2.70586 R4 2.06738 0.00071 0.00000 -0.00075 -0.00075 2.06663 R5 2.83588 -0.00073 0.00000 -0.00591 -0.00591 2.82997 R6 2.30451 0.00146 0.00000 0.00493 0.00493 2.30944 R7 2.65251 0.00046 0.00000 0.00131 0.00134 2.65386 R8 2.65459 0.00016 0.00000 0.00067 0.00067 2.65526 R9 2.63508 0.00007 0.00000 -0.00068 -0.00065 2.63443 R10 2.04876 -0.00016 0.00000 -0.00383 -0.00383 2.04493 R11 2.63835 0.00004 0.00000 0.00085 0.00084 2.63919 R12 2.05305 0.00004 0.00000 0.00029 0.00029 2.05334 R13 2.64185 0.00010 0.00000 -0.00058 -0.00062 2.64123 R14 2.05390 0.00001 0.00000 0.00031 0.00031 2.05421 R15 2.62851 0.00009 0.00000 0.00068 0.00065 2.62916 R16 2.05355 -0.00003 0.00000 -0.00002 -0.00002 2.05353 R17 2.05086 -0.00004 0.00000 -0.00001 -0.00001 2.05085 R18 2.64286 -0.00023 0.00000 -0.00100 -0.00099 2.64187 R19 2.64836 -0.00184 0.00000 -0.00796 -0.00794 2.64042 R20 2.63791 -0.00019 0.00000 -0.00108 -0.00108 2.63683 R21 2.05631 0.00003 0.00000 0.00023 0.00023 2.05654 R22 2.63467 0.00060 0.00000 0.00270 0.00269 2.63736 R23 2.05371 -0.00004 0.00000 -0.00033 -0.00033 2.05338 R24 2.63865 0.00064 0.00000 0.00281 0.00280 2.64145 R25 2.05341 0.00005 0.00000 0.00010 0.00010 2.05351 R26 2.63253 0.00028 0.00000 0.00073 0.00073 2.63326 R27 2.05384 -0.00007 0.00000 -0.00046 -0.00046 2.05337 R28 2.05356 0.00075 0.00000 0.00657 0.00657 2.06013 R29 1.83094 0.00184 0.00000 0.00677 0.00677 1.83771 A1 1.97201 0.00020 0.00000 -0.01379 -0.01373 1.95828 A2 1.88678 0.00294 0.00000 0.02163 0.02137 1.90815 A3 1.88726 -0.00076 0.00000 0.01558 0.01549 1.90275 A4 2.01701 -0.00472 0.00001 -0.02512 -0.02507 1.99194 A5 1.88212 0.00100 0.00000 0.00434 0.00439 1.88651 A6 1.80783 0.00157 0.00000 0.00096 0.00070 1.80854 A7 2.06052 0.00110 0.00000 0.01991 0.01974 2.08025 A8 2.10921 -0.00070 0.00000 -0.01656 -0.01672 2.09249 A9 2.11342 -0.00039 0.00000 -0.00307 -0.00324 2.11018 A10 2.15379 0.00030 0.00000 0.00756 0.00746 2.16126 A11 2.05116 -0.00036 0.00000 -0.00828 -0.00838 2.04279 A12 2.07814 0.00006 0.00000 0.00049 0.00053 2.07866 A13 2.09914 -0.00020 0.00000 -0.00241 -0.00253 2.09662 A14 2.10465 -0.00022 0.00000 -0.00337 -0.00365 2.10100 A15 2.07929 0.00041 0.00000 0.00525 0.00495 2.08424 A16 2.09736 0.00013 0.00000 0.00239 0.00245 2.09981 A17 2.08902 -0.00002 0.00000 -0.00069 -0.00073 2.08829 A18 2.09679 -0.00011 0.00000 -0.00174 -0.00178 2.09501 A19 2.09356 0.00004 0.00000 -0.00031 -0.00030 2.09326 A20 2.09478 -0.00007 0.00000 -0.00004 -0.00004 2.09474 A21 2.09484 0.00003 0.00000 0.00034 0.00034 2.09517 A22 2.09327 0.00000 0.00000 -0.00112 -0.00115 2.09212 A23 2.09601 0.00003 0.00000 0.00097 0.00098 2.09699 A24 2.09391 -0.00003 0.00000 0.00015 0.00016 2.09407 A25 2.10488 -0.00002 0.00000 0.00096 0.00097 2.10586 A26 2.06350 0.00001 0.00000 0.00047 0.00046 2.06397 A27 2.11478 0.00002 0.00000 -0.00145 -0.00146 2.11332 A28 2.08438 0.00112 0.00000 0.00403 0.00394 2.08832 A29 2.13138 -0.00274 0.00000 -0.01253 -0.01261 2.11878 A30 2.06728 0.00163 0.00000 0.00887 0.00880 2.07608 A31 2.11246 -0.00087 0.00000 -0.00602 -0.00604 2.10643 A32 2.08413 0.00052 0.00000 0.00398 0.00397 2.08809 A33 2.08658 0.00035 0.00000 0.00210 0.00208 2.08866 A34 2.09329 -0.00005 0.00000 0.00065 0.00063 2.09392 A35 2.09198 -0.00014 0.00000 -0.00265 -0.00265 2.08933 A36 2.09790 0.00018 0.00000 0.00198 0.00198 2.09988 A37 2.08733 0.00006 0.00000 0.00118 0.00116 2.08848 A38 2.09925 -0.00009 0.00000 -0.00076 -0.00075 2.09850 A39 2.09661 0.00003 0.00000 -0.00042 -0.00041 2.09620 A40 2.09823 -0.00029 0.00000 -0.00261 -0.00262 2.09560 A41 2.09479 0.00029 0.00000 0.00350 0.00350 2.09829 A42 2.09016 0.00000 0.00000 -0.00090 -0.00090 2.08926 A43 2.10776 -0.00048 0.00000 -0.00200 -0.00200 2.10576 A44 2.10196 -0.00053 0.00000 0.00145 0.00144 2.10340 A45 2.07347 0.00101 0.00000 0.00053 0.00051 2.07398 A46 1.87713 0.00202 -0.00001 0.02572 0.02572 1.90285 D1 2.93941 0.00240 0.00006 -0.04208 -0.04204 2.89737 D2 -0.19296 0.00075 -0.00001 -0.07580 -0.07573 -0.26869 D3 -1.08899 -0.00133 0.00007 -0.06848 -0.06863 -1.15761 D4 2.06182 -0.00297 0.00000 -0.10220 -0.10232 1.95951 D5 0.85762 0.00154 0.00006 -0.04948 -0.04934 0.80828 D6 -2.27475 -0.00010 -0.00001 -0.08320 -0.08303 -2.35778 D7 -1.77133 -0.00021 0.00001 -0.10290 -0.10273 -1.87406 D8 1.35144 -0.00001 0.00001 -0.07953 -0.07945 1.27200 D9 2.32583 -0.00047 0.00001 -0.09946 -0.09953 2.22630 D10 -0.83457 -0.00027 0.00001 -0.07609 -0.07625 -0.91083 D11 0.31343 -0.00036 0.00001 -0.08900 -0.08894 0.22449 D12 -2.84698 -0.00016 0.00001 -0.06562 -0.06566 -2.91264 D13 -1.06429 0.00051 0.00000 0.00822 0.00833 -1.05596 D14 1.16494 -0.00039 0.00000 -0.01163 -0.01174 1.15320 D15 -3.06393 -0.00059 0.00001 -0.01883 -0.01882 -3.08275 D16 -0.07653 0.00013 -0.00006 0.22822 0.22807 0.15155 D17 3.08007 0.00018 -0.00007 0.24690 0.24676 -2.95636 D18 3.05582 0.00177 0.00001 0.26195 0.26204 -2.96532 D19 -0.07076 0.00182 0.00001 0.28064 0.28073 0.20996 D20 -3.12136 0.00020 0.00000 0.02386 0.02396 -3.09740 D21 0.03559 0.00047 -0.00001 0.06428 0.06425 0.09985 D22 0.00501 0.00015 0.00000 0.00484 0.00484 0.00985 D23 -3.12123 0.00042 -0.00001 0.04526 0.04514 -3.07609 D24 3.12636 -0.00022 0.00000 -0.02321 -0.02316 3.10320 D25 -0.00909 -0.00014 0.00000 -0.01950 -0.01945 -0.02853 D26 -0.00090 -0.00017 0.00000 -0.00543 -0.00547 -0.00637 D27 -3.13634 -0.00009 0.00000 -0.00173 -0.00175 -3.13810 D28 -0.00545 -0.00003 0.00000 -0.00046 -0.00044 -0.00589 D29 -3.14095 -0.00001 0.00000 0.00655 0.00658 -3.13437 D30 3.12101 -0.00030 0.00001 -0.04037 -0.04043 3.08058 D31 -0.01449 -0.00028 0.00000 -0.03336 -0.03341 -0.04790 D32 0.00173 -0.00006 0.00000 -0.00341 -0.00343 -0.00170 D33 -3.13730 -0.00003 0.00000 -0.00097 -0.00098 -3.13828 D34 3.13720 -0.00009 0.00000 -0.01045 -0.01048 3.12673 D35 -0.00183 -0.00006 0.00000 -0.00801 -0.00802 -0.00985 D36 0.00237 0.00004 0.00000 0.00284 0.00284 0.00521 D37 -3.14094 0.00004 0.00000 0.00162 0.00163 -3.13931 D38 3.14140 0.00001 0.00000 0.00039 0.00038 -3.14140 D39 -0.00191 0.00000 0.00000 -0.00082 -0.00083 -0.00274 D40 -0.00278 0.00008 0.00000 0.00162 0.00164 -0.00114 D41 3.13249 -0.00001 0.00000 -0.00219 -0.00217 3.13032 D42 3.14054 0.00008 0.00000 0.00284 0.00284 -3.13980 D43 -0.00739 -0.00001 0.00000 -0.00097 -0.00097 -0.00835 D44 3.12963 -0.00003 0.00000 0.00414 0.00429 3.13392 D45 -0.01889 0.00008 0.00000 0.01507 0.01519 -0.00370 D46 0.00617 -0.00017 0.00000 -0.01814 -0.01819 -0.01203 D47 3.14083 -0.00006 0.00000 -0.00721 -0.00729 3.13354 D48 -3.13212 -0.00011 0.00000 -0.01324 -0.01317 3.13790 D49 0.00710 -0.00012 0.00000 -0.02152 -0.02146 -0.01436 D50 -0.00916 0.00008 0.00000 0.00986 0.00991 0.00074 D51 3.13005 0.00007 0.00000 0.00159 0.00161 3.13166 D52 -0.00008 0.00014 0.00000 0.01462 0.01460 0.01452 D53 3.13471 0.00011 0.00000 0.01012 0.01009 -3.13838 D54 -3.13473 0.00003 0.00000 0.00367 0.00369 -3.13104 D55 0.00005 0.00000 0.00000 -0.00083 -0.00082 -0.00076 D56 -0.00314 -0.00002 0.00000 -0.00243 -0.00246 -0.00561 D57 3.13813 -0.00005 0.00000 -0.00521 -0.00523 3.13291 D58 -3.13790 0.00002 0.00000 0.00210 0.00209 -3.13581 D59 0.00337 -0.00001 0.00000 -0.00067 -0.00067 0.00270 D60 0.00016 -0.00006 0.00000 -0.00572 -0.00573 -0.00557 D61 -3.13675 -0.00003 0.00000 -0.00124 -0.00122 -3.13797 D62 -3.14111 -0.00003 0.00000 -0.00294 -0.00297 3.13910 D63 0.00516 0.00000 0.00000 0.00153 0.00154 0.00670 D64 0.00610 0.00003 0.00000 0.00189 0.00192 0.00803 D65 -3.13315 0.00004 0.00000 0.01003 0.01008 -3.12307 D66 -3.14015 0.00000 0.00000 -0.00256 -0.00255 3.14048 D67 0.00378 0.00001 0.00000 0.00558 0.00560 0.00938 Item Value Threshold Converged? Maximum Force 0.005061 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.642730 0.001800 NO RMS Displacement 0.135347 0.001200 NO Predicted change in Energy=-9.968899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014900 0.028408 -0.056455 2 6 0 0.050358 0.264762 1.478131 3 6 0 1.355017 0.151595 2.204585 4 6 0 2.597225 0.014218 1.564058 5 6 0 3.760101 -0.137833 2.317754 6 6 0 3.699499 -0.147607 3.713003 7 6 0 2.468440 -0.002372 4.358689 8 6 0 1.305874 0.145323 3.608814 9 1 0 0.338433 0.249105 4.089527 10 1 0 2.417533 -0.007348 5.444167 11 1 0 4.609585 -0.263376 4.296094 12 1 0 4.717901 -0.236724 1.814271 13 1 0 2.666946 0.076868 0.485993 14 8 0 -0.974832 0.564419 2.072041 15 6 0 -1.390961 -0.154558 -0.572776 16 6 0 -1.821548 -1.423321 -0.971878 17 6 0 -3.119922 -1.618855 -1.444101 18 6 0 -3.997884 -0.538035 -1.537930 19 6 0 -3.571146 0.735441 -1.150655 20 6 0 -2.277455 0.921306 -0.667383 21 1 0 -1.971501 1.919836 -0.354636 22 1 0 -4.248181 1.582762 -1.216730 23 1 0 -5.007382 -0.684020 -1.912701 24 1 0 -3.438782 -2.612393 -1.747271 25 1 0 -1.137901 -2.267800 -0.910038 26 8 0 0.749044 1.067681 -0.713135 27 1 0 0.336623 1.924495 -0.509449 28 1 0 0.583167 -0.876057 -0.290980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553086 0.000000 3 C 2.631234 1.497557 0.000000 4 C 3.048716 2.560603 1.404361 0.000000 5 C 4.437458 3.824819 2.425078 1.394079 0.000000 6 C 5.274094 4.298945 2.803826 2.420569 1.396599 7 C 5.051169 3.770424 2.429729 2.797646 2.419123 8 C 3.887734 2.475963 1.405102 2.421942 2.787516 9 H 4.164438 2.627284 2.143818 3.396367 3.872559 10 H 6.002564 4.626770 3.413077 3.884327 3.404993 11 H 6.335689 5.385758 3.890864 3.404507 2.156667 12 H 5.068346 4.706424 3.407657 2.150080 1.086579 13 H 2.707388 2.804670 2.163400 1.082132 2.143928 14 O 2.407773 1.222104 2.369850 3.649707 4.793029 15 C 1.508810 2.541545 3.917635 4.527712 5.906681 16 C 2.513575 3.515140 4.760341 5.293681 6.605222 17 C 3.803439 4.705118 6.039246 6.663462 7.979956 18 C 4.314865 5.111691 6.567767 7.309089 8.672531 19 C 3.815349 4.499705 5.988789 6.777804 8.157183 20 C 2.534835 3.233109 4.694199 5.437338 6.817983 21 H 2.759021 3.191586 4.554340 5.309052 6.650333 22 H 4.683600 5.241836 6.719335 7.553324 8.921076 23 H 5.401529 6.162684 7.624331 8.390796 9.750068 24 H 4.664827 5.554759 6.799802 7.368676 8.629704 25 H 2.707420 3.678204 4.665724 5.027914 6.240658 26 O 1.431882 2.436081 3.117613 3.116275 4.439146 27 H 1.975818 2.605213 3.397982 3.613712 4.895556 28 H 1.093611 2.171430 2.807074 2.879268 4.176526 6 7 8 9 10 6 C 0.000000 7 C 1.397680 0.000000 8 C 2.413733 1.391290 0.000000 9 H 3.405278 2.161624 1.085264 0.000000 10 H 2.158713 1.086682 2.151190 2.494690 0.000000 11 H 1.087039 2.157903 3.399103 4.306745 2.487713 12 H 2.156448 3.404271 3.874051 4.959089 4.303540 13 H 3.395607 3.878590 3.407229 4.293844 4.965158 14 O 5.004909 4.172067 2.781894 2.427826 4.817292 15 C 6.654377 6.263984 4.984831 4.989070 7.122493 16 C 7.352382 6.988422 5.764039 5.751552 7.819235 17 C 8.675529 8.216763 6.944922 6.787528 8.983797 18 C 9.326009 8.767577 7.421981 7.147833 9.496783 19 C 8.791883 8.208157 6.840036 6.555977 8.939110 20 C 7.486944 6.974102 5.632784 5.470184 7.762497 21 H 7.278753 6.754510 5.440498 5.279936 7.523548 22 H 9.511154 8.871919 7.496641 7.139470 9.556555 23 H 10.380080 9.781764 8.428056 8.091675 10.474291 24 H 9.319057 8.887646 7.668403 7.518227 9.633249 25 H 7.019128 6.774758 5.675844 5.788784 7.624085 26 O 5.456446 5.461203 4.454217 4.889196 6.469306 27 H 5.782010 5.652984 4.589661 4.894641 6.596040 28 H 5.125821 5.092838 4.095596 4.529318 6.083705 11 12 13 14 15 11 H 0.000000 12 H 2.484328 0.000000 13 H 4.290277 2.463549 0.000000 14 O 6.067733 5.754606 4.001975 0.000000 15 C 7.728149 6.559187 4.200138 2.772210 0.000000 16 C 8.393836 7.206597 4.952024 3.732757 1.398016 17 C 9.722780 8.599927 6.331555 4.661690 2.427485 18 C 10.401913 9.343070 6.992449 4.835921 2.806176 19 C 9.878717 8.856872 6.482756 4.141963 2.424716 20 C 8.571516 7.512299 5.146888 3.054281 1.397249 21 H 8.349036 7.355475 5.061460 2.952840 2.165114 22 H 10.595257 9.637848 7.279146 4.750563 3.405387 23 H 11.454787 10.424564 8.076386 5.805017 3.892844 24 H 10.335200 9.211941 7.035589 5.545298 3.407927 25 H 8.009689 6.770343 4.682225 4.115926 2.154896 26 O 6.462806 4.882733 2.469407 3.313944 2.468439 27 H 6.792513 5.409819 3.136087 3.199032 2.703889 28 H 6.134221 4.683679 2.419481 3.175878 2.120649 16 17 18 19 20 16 C 0.000000 17 C 1.395351 0.000000 18 C 2.416730 1.395633 0.000000 19 C 2.784475 2.415041 1.397795 0.000000 20 C 2.407872 2.786658 2.418141 1.393461 0.000000 21 H 3.402965 3.876614 3.398168 2.143665 1.090174 22 H 3.871050 3.402207 2.159537 1.086598 2.150132 23 H 3.403124 2.157778 1.086670 2.158323 3.402998 24 H 2.151877 1.086601 2.158560 3.403155 3.873225 25 H 1.088275 2.152850 3.400858 3.872729 3.395271 26 O 3.588869 4.766622 5.078576 4.354979 3.030382 27 H 4.009914 5.037520 5.090165 4.134688 2.804413 28 H 2.558472 3.948963 4.759745 4.538092 3.399316 21 22 23 24 25 21 H 0.000000 22 H 2.457661 0.000000 23 H 4.292343 2.489792 0.000000 24 H 4.963209 4.305337 2.491284 0.000000 25 H 4.305769 4.959307 4.299602 2.472602 0.000000 26 O 2.873335 5.048878 6.135459 5.670121 3.837286 27 H 2.313314 4.651607 6.109980 6.030692 4.462065 28 H 3.787795 5.499520 5.824183 4.616463 2.298316 26 27 28 26 O 0.000000 27 H 0.972476 0.000000 28 H 1.995957 2.819858 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 0.490733 -0.782241 0.085736 2 6 0 -0.473196 0.429466 0.206924 3 6 0 -1.945316 0.211216 0.039879 4 6 0 -2.542603 -1.056666 -0.049306 5 6 0 -3.916442 -1.169883 -0.257159 6 6 0 -4.708756 -0.025435 -0.371018 7 6 0 -4.123816 1.240274 -0.274382 8 6 0 -2.752329 1.356079 -0.071157 9 1 0 -2.276083 2.328918 -0.003545 10 1 0 -4.737345 2.133062 -0.360341 11 1 0 -5.780015 -0.119222 -0.529964 12 1 0 -4.371504 -2.154692 -0.318195 13 1 0 -1.951131 -1.951509 0.093614 14 8 0 -0.028009 1.538781 0.461418 15 6 0 1.930164 -0.353491 -0.058207 16 6 0 2.570970 -0.485693 -1.293658 17 6 0 3.898759 -0.087631 -1.453425 18 6 0 4.605988 0.432784 -0.368626 19 6 0 3.975164 0.558198 0.872406 20 6 0 2.644882 0.171169 1.021707 21 1 0 2.167602 0.294041 1.994119 22 1 0 4.516130 0.965325 1.722288 23 1 0 5.642674 0.736593 -0.486250 24 1 0 4.380323 -0.194797 -2.421575 25 1 0 2.027162 -0.900013 -2.140389 26 8 0 0.254860 -1.685895 1.171120 27 1 0 0.421990 -1.223852 2.010343 28 1 0 0.220189 -1.365819 -0.798700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5788876 0.2531869 0.2436712 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 987.2738877423 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= 4.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998035 -0.062649 -0.000758 0.000570 Ang= -7.18 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) = -691.145281814 A.U. after 14 cycles NFock= 14 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 0.001804765 -0.001464515 0.000765232 2 6 -0.000350646 0.003425577 -0.000542392 3 6 -0.000811156 -0.002022303 0.000693950 4 6 0.000037842 0.001000377 0.000405014 5 6 0.000535560 0.000744331 0.000603532 6 6 0.000237292 -0.000151396 -0.000247436 7 6 -0.000189989 0.000008813 -0.000180674 8 6 0.000049768 -0.000149572 0.000742003 9 1 0.000106437 0.000273249 -0.000093240 10 1 -0.000031961 -0.000068911 -0.000044344 11 1 -0.000063027 -0.000151135 -0.000100193 12 1 0.000008632 0.000041210 -0.000009773 13 1 -0.001089499 -0.001027070 -0.002012858 14 8 0.001510978 -0.000497448 0.000508179 15 6 0.000380018 -0.000826554 -0.002460790 16 6 -0.000874866 0.000034842 0.000345826 17 6 -0.000577031 0.000349424 -0.000652955 18 6 0.000452538 0.000157706 0.000089227 19 6 0.000018852 -0.000916363 -0.000098600 20 6 -0.002280257 0.003429082 0.000310888 21 1 0.000086586 -0.002132682 -0.000148104 22 1 -0.000199155 -0.000106971 -0.000145864 23 1 -0.000046233 -0.000104940 0.000065438 24 1 -0.000320806 0.000000479 -0.000154126 25 1 -0.000031760 0.000295414 0.000064491 26 8 0.001059663 0.003213203 0.000258410 27 1 -0.000579751 -0.002456529 0.000261972 28 1 0.001157205 -0.000897316 0.001777188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429082 RMS 0.001039024 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 0.004930486 RMS 0.001076174 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 3 4 5 DE= -6.59D-04 DEPred=-9.97D-04 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 4.2426D-01 1.7868D+00 Trust test= 6.61D-01 RLast= 5.96D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00440 0.00677 0.01264 0.01512 Eigenvalues --- 0.01623 0.01982 0.02073 0.02102 0.02118 Eigenvalues --- 0.02125 0.02130 0.02133 0.02137 0.02138 Eigenvalues --- 0.02146 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.02945 0.05680 0.06860 Eigenvalues --- 0.08678 0.15822 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.16376 0.19806 0.21135 0.21981 Eigenvalues --- 0.22000 0.22001 0.22002 0.23444 0.23694 Eigenvalues --- 0.24819 0.24991 0.25159 0.26578 0.27529 Eigenvalues --- 0.31581 0.33411 0.33786 0.35025 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35298 0.35384 0.35841 0.40561 0.41417 Eigenvalues --- 0.41858 0.41976 0.42599 0.45148 0.45526 Eigenvalues --- 0.46046 0.46095 0.46242 0.46353 0.46570 Eigenvalues --- 0.46888 0.53470 0.96098 RFO step: Lambda=-5.69896374D-04 EMin= 2.08277776D-03 Quartic linear search produced a step of -0.26088. Iteration 1 RMS(Cart)= 0.05468457 RMS(Int)= 0.00071798 Iteration 2 RMS(Cart)= 0.00143427 RMS(Int)= 0.00003356 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93491 -0.00003 -0.00053 -0.00009 -0.00063 2.93428 R2 2.85124 0.00409 0.00672 0.00260 0.00932 2.86056 R3 2.70586 0.00056 -0.00040 0.00168 0.00128 2.70714 R4 2.06663 0.00096 0.00020 0.00267 0.00287 2.06950 R5 2.82997 -0.00107 0.00154 -0.00367 -0.00213 2.82784 R6 2.30944 -0.00114 -0.00129 -0.00005 -0.00133 2.30811 R7 2.65386 -0.00029 -0.00035 -0.00005 -0.00040 2.65346 R8 2.65526 0.00016 -0.00017 0.00042 0.00025 2.65551 R9 2.63443 0.00040 0.00017 0.00061 0.00078 2.63520 R10 2.04493 0.00187 0.00100 0.00338 0.00437 2.04931 R11 2.63919 -0.00007 -0.00022 -0.00001 -0.00023 2.63896 R12 2.05334 0.00001 -0.00008 0.00007 0.00000 2.05333 R13 2.64123 0.00056 0.00016 0.00089 0.00106 2.64229 R14 2.05421 -0.00009 -0.00008 -0.00015 -0.00023 2.05398 R15 2.62916 -0.00002 -0.00017 0.00008 -0.00008 2.62908 R16 2.05353 -0.00004 0.00000 -0.00011 -0.00010 2.05343 R17 2.05085 -0.00011 0.00000 -0.00025 -0.00025 2.05061 R18 2.64187 0.00052 0.00026 0.00068 0.00094 2.64281 R19 2.64042 0.00226 0.00207 0.00187 0.00394 2.64436 R20 2.63683 0.00074 0.00028 0.00093 0.00122 2.63805 R21 2.05654 -0.00024 -0.00006 -0.00046 -0.00052 2.05602 R22 2.63736 -0.00078 -0.00070 -0.00073 -0.00143 2.63594 R23 2.05338 0.00014 0.00009 0.00023 0.00031 2.05369 R24 2.64145 -0.00067 -0.00073 -0.00051 -0.00124 2.64021 R25 2.05351 0.00003 -0.00003 0.00012 0.00010 2.05361 R26 2.63326 0.00027 -0.00019 0.00067 0.00048 2.63374 R27 2.05337 0.00005 0.00012 0.00000 0.00012 2.05350 R28 2.06013 -0.00197 -0.00171 -0.00288 -0.00459 2.05554 R29 1.83771 -0.00187 -0.00177 -0.00095 -0.00272 1.83500 A1 1.95828 0.00405 0.00358 0.01086 0.01439 1.97266 A2 1.90815 -0.00276 -0.00557 -0.00842 -0.01392 1.89423 A3 1.90275 -0.00185 -0.00404 -0.00761 -0.01169 1.89106 A4 1.99194 -0.00131 0.00654 -0.01615 -0.00957 1.98237 A5 1.88651 0.00018 -0.00115 0.01097 0.00984 1.89635 A6 1.80854 0.00143 -0.00018 0.01067 0.01051 1.81904 A7 2.08025 -0.00493 -0.00515 -0.01167 -0.01688 2.06338 A8 2.09249 0.00383 0.00436 0.00864 0.01295 2.10544 A9 2.11018 0.00111 0.00085 0.00229 0.00309 2.11327 A10 2.16126 -0.00372 -0.00195 -0.00958 -0.01155 2.14970 A11 2.04279 0.00294 0.00218 0.00739 0.00955 2.05234 A12 2.07866 0.00079 -0.00014 0.00251 0.00235 2.08102 A13 2.09662 -0.00018 0.00066 -0.00105 -0.00037 2.09625 A14 2.10100 -0.00099 0.00095 -0.00527 -0.00429 2.09672 A15 2.08424 0.00118 -0.00129 0.00652 0.00526 2.08950 A16 2.09981 -0.00029 -0.00064 -0.00052 -0.00118 2.09864 A17 2.08829 0.00014 0.00019 0.00040 0.00059 2.08888 A18 2.09501 0.00015 0.00046 0.00020 0.00066 2.09567 A19 2.09326 0.00020 0.00008 0.00070 0.00078 2.09404 A20 2.09474 -0.00015 0.00001 -0.00070 -0.00068 2.09406 A21 2.09517 -0.00004 -0.00009 -0.00001 -0.00009 2.09508 A22 2.09212 0.00019 0.00030 0.00058 0.00088 2.09300 A23 2.09699 -0.00006 -0.00026 -0.00006 -0.00032 2.09667 A24 2.09407 -0.00013 -0.00004 -0.00052 -0.00056 2.09351 A25 2.10586 -0.00071 -0.00025 -0.00223 -0.00248 2.10337 A26 2.06397 0.00030 -0.00012 0.00096 0.00083 2.06480 A27 2.11332 0.00041 0.00038 0.00130 0.00167 2.11499 A28 2.08832 0.00103 -0.00103 0.00439 0.00339 2.09171 A29 2.11878 0.00036 0.00329 -0.00333 -0.00002 2.11876 A30 2.07608 -0.00139 -0.00230 -0.00107 -0.00336 2.07272 A31 2.10643 0.00059 0.00157 0.00045 0.00201 2.10843 A32 2.08809 -0.00048 -0.00103 -0.00081 -0.00185 2.08625 A33 2.08866 -0.00011 -0.00054 0.00038 -0.00017 2.08849 A34 2.09392 0.00014 -0.00016 0.00015 -0.00002 2.09390 A35 2.08933 0.00026 0.00069 0.00095 0.00164 2.09097 A36 2.09988 -0.00040 -0.00052 -0.00108 -0.00159 2.09829 A37 2.08848 0.00014 -0.00030 0.00018 -0.00012 2.08836 A38 2.09850 -0.00016 0.00020 -0.00062 -0.00042 2.09808 A39 2.09620 0.00002 0.00011 0.00045 0.00055 2.09675 A40 2.09560 0.00034 0.00068 0.00030 0.00099 2.09659 A41 2.09829 -0.00044 -0.00091 -0.00091 -0.00182 2.09647 A42 2.08926 0.00010 0.00024 0.00061 0.00085 2.09011 A43 2.10576 0.00019 0.00052 0.00006 0.00058 2.10634 A44 2.10340 -0.00091 -0.00037 -0.00501 -0.00538 2.09802 A45 2.07398 0.00073 -0.00013 0.00492 0.00480 2.07878 A46 1.90285 -0.00309 -0.00671 -0.00818 -0.01489 1.88797 D1 2.89737 0.00053 0.01097 -0.02228 -0.01129 2.88608 D2 -0.26869 0.00071 0.01976 -0.05651 -0.03681 -0.30550 D3 -1.15761 -0.00030 0.01790 -0.04199 -0.02406 -1.18167 D4 1.95951 -0.00012 0.02669 -0.07621 -0.04958 1.90993 D5 0.80828 -0.00101 0.01287 -0.03776 -0.02481 0.78347 D6 -2.35778 -0.00083 0.02166 -0.07198 -0.05033 -2.40811 D7 -1.87406 -0.00084 0.02680 -0.06208 -0.03538 -1.90943 D8 1.27200 -0.00088 0.02073 -0.05867 -0.03803 1.23397 D9 2.22630 0.00061 0.02597 -0.04651 -0.02052 2.20578 D10 -0.91083 0.00057 0.01989 -0.04311 -0.02317 -0.93400 D11 0.22449 -0.00052 0.02320 -0.05758 -0.03434 0.19016 D12 -2.91264 -0.00056 0.01713 -0.05418 -0.03698 -2.94962 D13 -1.05596 -0.00180 -0.00217 -0.01412 -0.01642 -1.07238 D14 1.15320 0.00036 0.00306 -0.01889 -0.01574 1.13746 D15 -3.08275 0.00081 0.00491 -0.00710 -0.00215 -3.08490 D16 0.15155 0.00002 -0.05950 0.03799 -0.02146 0.13009 D17 -2.95636 -0.00032 -0.06437 0.02662 -0.03768 -2.99403 D18 -2.96532 -0.00020 -0.06836 0.07248 0.00404 -2.96128 D19 0.20996 -0.00054 -0.07324 0.06111 -0.01218 0.19778 D20 -3.09740 -0.00051 -0.00625 -0.01251 -0.01871 -3.11611 D21 0.09985 -0.00090 -0.01676 -0.01689 -0.03355 0.06629 D22 0.00985 -0.00013 -0.00126 -0.00084 -0.00211 0.00774 D23 -3.07609 -0.00052 -0.01178 -0.00522 -0.01695 -3.09304 D24 3.10320 0.00018 0.00604 0.00503 0.01117 3.11437 D25 -0.02853 0.00007 0.00507 0.00229 0.00744 -0.02109 D26 -0.00637 -0.00005 0.00143 -0.00553 -0.00410 -0.01047 D27 -3.13810 -0.00016 0.00046 -0.00826 -0.00783 3.13726 D28 -0.00589 0.00024 0.00012 0.00700 0.00712 0.00123 D29 -3.13437 -0.00003 -0.00172 -0.00093 -0.00266 -3.13704 D30 3.08058 0.00055 0.01055 0.01097 0.02160 3.10218 D31 -0.04790 0.00028 0.00872 0.00304 0.01181 -0.03608 D32 -0.00170 -0.00016 0.00090 -0.00681 -0.00591 -0.00762 D33 -3.13828 -0.00021 0.00026 -0.00745 -0.00720 3.13771 D34 3.12673 0.00011 0.00273 0.00115 0.00391 3.13064 D35 -0.00985 0.00006 0.00209 0.00052 0.00263 -0.00722 D36 0.00521 -0.00002 -0.00074 0.00045 -0.00030 0.00491 D37 -3.13931 0.00004 -0.00043 0.00263 0.00221 -3.13711 D38 -3.14140 0.00004 -0.00010 0.00108 0.00098 -3.14042 D39 -0.00274 0.00009 0.00022 0.00326 0.00349 0.00075 D40 -0.00114 0.00012 -0.00043 0.00573 0.00531 0.00418 D41 3.13032 0.00023 0.00057 0.00854 0.00914 3.13946 D42 -3.13980 0.00007 -0.00074 0.00356 0.00281 -3.13700 D43 -0.00835 0.00018 0.00025 0.00637 0.00664 -0.00171 D44 3.13392 0.00027 -0.00112 0.00997 0.00881 -3.14045 D45 -0.00370 0.00003 -0.00396 0.00415 0.00016 -0.00354 D46 -0.01203 0.00032 0.00475 0.00664 0.01140 -0.00063 D47 3.13354 0.00007 0.00190 0.00083 0.00275 3.13628 D48 3.13790 -0.00013 0.00343 -0.00736 -0.00394 3.13396 D49 -0.01436 -0.00015 0.00560 -0.00985 -0.00427 -0.01863 D50 0.00074 -0.00018 -0.00258 -0.00399 -0.00658 -0.00584 D51 3.13166 -0.00020 -0.00042 -0.00649 -0.00690 3.12476 D52 0.01452 -0.00024 -0.00381 -0.00511 -0.00893 0.00560 D53 -3.13838 -0.00016 -0.00263 -0.00329 -0.00593 3.13887 D54 -3.13104 0.00000 -0.00096 0.00071 -0.00027 -3.13131 D55 -0.00076 0.00008 0.00021 0.00252 0.00273 0.00197 D56 -0.00561 0.00004 0.00064 0.00085 0.00150 -0.00411 D57 3.13291 0.00011 0.00136 0.00269 0.00406 3.13696 D58 -3.13581 -0.00004 -0.00055 -0.00099 -0.00154 -3.13735 D59 0.00270 0.00003 0.00018 0.00085 0.00102 0.00372 D60 -0.00557 0.00009 0.00149 0.00177 0.00327 -0.00230 D61 -3.13797 0.00003 0.00032 0.00085 0.00117 -3.13681 D62 3.13910 0.00002 0.00077 -0.00006 0.00072 3.13982 D63 0.00670 -0.00004 -0.00040 -0.00098 -0.00139 0.00531 D64 0.00803 -0.00002 -0.00050 -0.00018 -0.00068 0.00734 D65 -3.12307 0.00001 -0.00263 0.00234 -0.00030 -3.12337 D66 3.14048 0.00003 0.00067 0.00073 0.00140 -3.14131 D67 0.00938 0.00006 -0.00146 0.00325 0.00178 0.01116 Item Value Threshold Converged? Maximum Force 0.004930 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.203995 0.001800 NO RMS Displacement 0.054963 0.001200 NO Predicted change in Energy=-3.931135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004888 0.029105 -0.017433 2 6 0 0.033114 0.276107 1.515291 3 6 0 1.341798 0.145526 2.229146 4 6 0 2.564651 -0.038615 1.564045 5 6 0 3.743517 -0.183162 2.294784 6 6 0 3.714784 -0.147168 3.690501 7 6 0 2.501972 0.043495 4.359684 8 6 0 1.324499 0.191237 3.633530 9 1 0 0.371827 0.338261 4.131844 10 1 0 2.477380 0.076083 5.445545 11 1 0 4.635696 -0.263901 4.255908 12 1 0 4.686571 -0.321040 1.772972 13 1 0 2.601429 -0.031082 0.480248 14 8 0 -0.977484 0.619606 2.109020 15 6 0 -1.395327 -0.158007 -0.561312 16 6 0 -1.808037 -1.419504 -1.001920 17 6 0 -3.094254 -1.614375 -1.508348 18 6 0 -3.982696 -0.541807 -1.585496 19 6 0 -3.579243 0.722729 -1.149414 20 6 0 -2.296475 0.909815 -0.637602 21 1 0 -2.005570 1.897553 -0.286982 22 1 0 -4.266720 1.562643 -1.201935 23 1 0 -4.983431 -0.688201 -1.983065 24 1 0 -3.397048 -2.601092 -1.848594 25 1 0 -1.115954 -2.257578 -0.952964 26 8 0 0.734132 1.080550 -0.661551 27 1 0 0.291671 1.921775 -0.462842 28 1 0 0.587462 -0.873035 -0.232051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552755 0.000000 3 C 2.616869 1.496428 0.000000 4 C 3.009658 2.551491 1.404149 0.000000 5 C 4.400994 3.819113 2.424994 1.394489 0.000000 6 C 5.248159 4.297138 2.802193 2.420001 1.396476 7 C 5.039324 3.773584 2.428086 2.797547 2.420045 8 C 3.885510 2.482300 1.405234 2.423547 2.789994 9 H 4.176927 2.639117 2.144353 3.397662 3.874915 10 H 5.996628 4.632639 3.411684 3.884175 3.405525 11 H 6.308064 5.383897 3.889107 3.403837 2.156040 12 H 5.024570 4.698686 3.407827 2.150805 1.086577 13 H 2.644491 2.786022 2.162523 1.084447 2.149427 14 O 2.415688 1.221398 2.370285 3.643758 4.792368 15 C 1.513743 2.557573 3.920542 4.495867 5.879255 16 C 2.520789 3.549829 4.776041 5.254658 6.573930 17 C 3.811632 4.743073 6.061739 6.629164 7.954074 18 C 4.322683 5.139124 6.585907 7.282895 8.653298 19 C 3.822106 4.511014 5.997040 6.759433 8.142847 20 C 2.540971 3.234737 4.694616 5.420084 6.802572 21 H 2.757842 3.167571 4.539314 5.297354 6.636783 22 H 4.690567 5.246624 6.725773 7.542035 8.912843 23 H 5.409396 6.191454 7.645021 8.365255 9.732147 24 H 4.673784 5.600000 6.828510 7.331729 8.602420 25 H 2.713010 3.719166 4.684152 4.980560 6.202058 26 O 1.432558 2.424293 3.098332 3.091376 4.403781 27 H 1.965410 2.586133 3.391847 3.621855 4.893924 28 H 1.095130 2.163569 2.768390 2.798480 4.101402 6 7 8 9 10 6 C 0.000000 7 C 1.398239 0.000000 8 C 2.414793 1.391247 0.000000 9 H 3.406727 2.162479 1.085134 0.000000 10 H 2.158978 1.086628 2.150765 2.495576 0.000000 11 H 1.086918 2.158249 3.399784 4.307966 2.487800 12 H 2.156738 3.405355 3.876550 4.961449 4.304187 13 H 3.399818 3.881427 3.409277 4.294379 4.968002 14 O 5.010629 4.183778 2.794057 2.447777 4.833622 15 C 6.647651 6.280585 5.011600 5.039329 7.150873 16 C 7.357935 7.033017 5.821913 5.847827 7.884883 17 C 8.691589 8.276477 7.016019 6.902048 9.069585 18 C 9.340401 8.816953 7.479433 7.240468 9.568172 19 C 8.796836 8.233632 6.870642 6.606850 8.977434 20 C 7.482308 6.982010 5.645386 5.494918 7.777498 21 H 7.261109 6.734015 5.419528 5.254468 7.501763 22 H 9.516501 8.891265 7.518258 7.173871 9.585496 23 H 10.399087 9.838551 8.491733 8.192956 10.556139 24 H 9.342455 8.962979 7.755243 7.655708 9.740669 25 H 7.025071 6.827045 5.743556 5.899758 7.700580 26 O 5.415896 5.423425 4.425735 4.864041 6.429968 27 H 5.766149 5.627621 4.565277 4.860563 6.564520 28 H 5.068869 5.058597 4.076594 4.534018 6.058688 11 12 13 14 15 11 H 0.000000 12 H 2.484115 0.000000 13 H 4.295120 2.470431 0.000000 14 O 6.074331 5.751457 3.985588 0.000000 15 C 7.719460 6.516514 4.132193 2.812463 0.000000 16 C 8.396539 7.147488 4.854681 3.811264 1.398513 17 C 9.736660 8.542893 6.237157 4.749393 2.429863 18 C 10.415177 9.299690 6.919454 4.902003 2.809045 19 C 9.883125 8.829127 6.436205 4.170992 2.427148 20 C 8.566157 7.489246 5.111197 3.060701 1.399333 21 H 8.331635 7.345088 5.052990 2.903607 2.161708 22 H 10.600817 9.620798 7.248529 4.761388 3.408215 23 H 11.473117 10.380345 8.001863 5.873936 3.895764 24 H 10.356273 9.146544 6.928938 5.647114 3.410666 25 H 8.011777 6.697029 4.564024 4.203940 2.153982 26 O 6.419591 4.849034 2.454837 3.289097 2.465496 27 H 6.776011 5.417031 3.168287 3.149741 2.679768 28 H 6.074621 4.596467 2.296152 3.187106 2.133338 16 17 18 19 20 16 C 0.000000 17 C 1.395994 0.000000 18 C 2.416621 1.394878 0.000000 19 C 2.783539 2.413732 1.397138 0.000000 20 C 2.407702 2.786787 2.418481 1.393717 0.000000 21 H 3.398974 3.874352 3.397888 2.144865 1.087744 22 H 3.870185 3.400295 2.157892 1.086664 2.150935 23 H 3.403025 2.156883 1.086721 2.158111 3.403477 24 H 2.153593 1.086766 2.157049 3.401446 3.873529 25 H 1.088000 2.153098 3.400320 3.871514 3.394917 26 O 3.581724 4.757754 5.072887 4.355600 3.035507 27 H 3.982905 5.006190 5.059625 4.110118 2.784440 28 H 2.574829 3.966554 4.777852 4.555157 3.414692 21 22 23 24 25 21 H 0.000000 22 H 2.462134 0.000000 23 H 4.293073 2.487999 0.000000 24 H 4.961113 4.302462 2.488744 0.000000 25 H 4.301170 4.958165 4.299004 2.474580 0.000000 26 O 2.883359 5.053014 6.129062 5.659523 3.827642 27 H 2.304090 4.631865 6.078632 5.998607 4.437187 28 H 3.795127 5.516909 5.842522 4.634190 2.310477 26 27 28 26 O 0.000000 27 H 0.971039 0.000000 28 H 2.005611 2.819880 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 0.479905 -0.731293 0.176941 2 6 0 -0.482135 0.487242 0.150517 3 6 0 -1.948041 0.228348 -0.002421 4 6 0 -2.508229 -1.058828 0.029220 5 6 0 -3.880578 -1.229040 -0.150464 6 6 0 -4.704614 -0.122034 -0.364120 7 6 0 -4.155176 1.163484 -0.389305 8 6 0 -2.786859 1.337013 -0.207189 9 1 0 -2.338593 2.325073 -0.224831 10 1 0 -4.794707 2.026936 -0.551202 11 1 0 -5.773203 -0.259932 -0.507269 12 1 0 -4.307398 -2.227826 -0.120439 13 1 0 -1.881490 -1.920503 0.231064 14 8 0 -0.054742 1.621041 0.304299 15 6 0 1.930330 -0.344901 -0.018980 16 6 0 2.583529 -0.674526 -1.210834 17 6 0 3.921070 -0.329197 -1.412157 18 6 0 4.623861 0.347076 -0.414949 19 6 0 3.980615 0.679336 0.779970 20 6 0 2.642915 0.338804 0.972435 21 1 0 2.153673 0.620686 1.902150 22 1 0 4.519627 1.210072 1.560113 23 1 0 5.666432 0.613986 -0.565835 24 1 0 4.413428 -0.595678 -2.343625 25 1 0 2.042932 -1.210457 -1.988186 26 8 0 0.241847 -1.473349 1.378983 27 1 0 0.434011 -0.895026 2.134981 28 1 0 0.188887 -1.417774 -0.625159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5866837 0.2525959 0.2431553 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 987.0647694264 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-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997890 0.064901 0.000534 -0.001482 Ang= 7.44 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) = -691.145722596 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.001135186 -0.002351741 0.000363334 2 6 0.000654986 0.004180965 -0.000933202 3 6 -0.000273392 -0.001455114 0.000822882 4 6 0.000395049 -0.000045495 -0.000120509 5 6 0.000150188 -0.000013154 0.000025850 6 6 -0.000068165 0.000050347 -0.000150863 7 6 -0.000101846 0.000094983 -0.000132498 8 6 0.000158768 -0.000007948 -0.000118652 9 1 -0.000022960 0.000057934 -0.000005266 10 1 0.000026151 -0.000098536 0.000010624 11 1 -0.000026443 -0.000013684 -0.000003831 12 1 0.000023824 0.000128692 0.000033094 13 1 0.000018000 -0.000167487 0.000218762 14 8 0.000154901 -0.000952362 0.000074476 15 6 0.000763925 -0.001202383 -0.000286357 16 6 -0.000183155 0.000173677 -0.000282689 17 6 -0.000091479 -0.000042564 -0.000166201 18 6 0.000154273 -0.000024854 0.000056252 19 6 0.000320155 -0.000194863 -0.000003941 20 6 -0.001013342 0.001380836 0.000163157 21 1 -0.000114051 -0.000494762 0.000095163 22 1 -0.000032419 0.000002018 -0.000005017 23 1 -0.000000549 -0.000000054 0.000004751 24 1 -0.000034165 0.000008959 -0.000009180 25 1 -0.000002186 0.000010688 0.000081847 26 8 0.000977168 0.001343534 0.000248384 27 1 -0.000307930 -0.000611212 -0.000111559 28 1 -0.000390120 0.000243583 0.000131190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180965 RMS 0.000682937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437374 RMS 0.000306769 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 DE= -4.41D-04 DEPred=-3.93D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.1352D-01 4.4499D-01 Trust test= 1.12D+00 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00414 0.00641 0.01248 0.01512 Eigenvalues --- 0.01604 0.02017 0.02075 0.02097 0.02118 Eigenvalues --- 0.02124 0.02130 0.02133 0.02138 0.02142 Eigenvalues --- 0.02143 0.02146 0.02147 0.02150 0.02155 Eigenvalues --- 0.02159 0.02170 0.03950 0.05590 0.06768 Eigenvalues --- 0.08940 0.15612 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16089 0.16218 0.19222 0.20640 0.21971 Eigenvalues --- 0.22000 0.22000 0.22010 0.23460 0.23724 Eigenvalues --- 0.24812 0.24977 0.25301 0.27502 0.28056 Eigenvalues --- 0.31733 0.33594 0.34104 0.35025 0.35172 Eigenvalues --- 0.35173 0.35184 0.35203 0.35216 0.35236 Eigenvalues --- 0.35355 0.35384 0.36408 0.40609 0.41516 Eigenvalues --- 0.41884 0.41970 0.42354 0.45242 0.45577 Eigenvalues --- 0.45911 0.46050 0.46244 0.46359 0.46685 Eigenvalues --- 0.46899 0.53340 0.96060 RFO step: Lambda=-3.66973656D-04 EMin= 1.72807838D-03 Quartic linear search produced a step of 0.23382. Iteration 1 RMS(Cart)= 0.08109804 RMS(Int)= 0.00168070 Iteration 2 RMS(Cart)= 0.00455069 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00001726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93428 0.00002 -0.00015 0.00026 0.00011 2.93439 R2 2.86056 0.00039 0.00218 -0.00040 0.00178 2.86234 R3 2.70714 0.00082 0.00030 0.00333 0.00363 2.71077 R4 2.06950 -0.00044 0.00067 -0.00153 -0.00086 2.06863 R5 2.82784 0.00065 -0.00050 0.00062 0.00012 2.82796 R6 2.30811 -0.00036 -0.00031 0.00035 0.00003 2.30814 R7 2.65346 0.00047 -0.00009 0.00118 0.00110 2.65455 R8 2.65551 -0.00020 0.00006 -0.00031 -0.00025 2.65526 R9 2.63520 -0.00001 0.00018 0.00003 0.00021 2.63542 R10 2.04931 -0.00022 0.00102 -0.00028 0.00074 2.05005 R11 2.63896 -0.00020 -0.00005 -0.00040 -0.00045 2.63851 R12 2.05333 -0.00001 0.00000 0.00002 0.00002 2.05335 R13 2.64229 -0.00003 0.00025 0.00007 0.00031 2.64260 R14 2.05398 -0.00002 -0.00005 -0.00008 -0.00013 2.05385 R15 2.62908 -0.00011 -0.00002 -0.00023 -0.00025 2.62882 R16 2.05343 0.00001 -0.00002 -0.00001 -0.00003 2.05340 R17 2.05061 0.00002 -0.00006 -0.00001 -0.00006 2.05054 R18 2.64281 0.00006 0.00022 0.00030 0.00052 2.64332 R19 2.64436 0.00108 0.00092 0.00239 0.00332 2.64767 R20 2.63805 0.00003 0.00028 0.00017 0.00045 2.63850 R21 2.05602 -0.00001 -0.00012 -0.00011 -0.00023 2.05579 R22 2.63594 -0.00015 -0.00033 -0.00035 -0.00069 2.63525 R23 2.05369 0.00000 0.00007 0.00004 0.00011 2.05380 R24 2.64021 -0.00003 -0.00029 0.00003 -0.00026 2.63994 R25 2.05361 0.00000 0.00002 0.00003 0.00005 2.05366 R26 2.63374 -0.00024 0.00011 -0.00034 -0.00023 2.63352 R27 2.05350 0.00002 0.00003 0.00002 0.00005 2.05355 R28 2.05554 -0.00045 -0.00107 -0.00131 -0.00239 2.05315 R29 1.83500 -0.00041 -0.00064 -0.00052 -0.00116 1.83384 A1 1.97266 0.00121 0.00336 0.00744 0.01077 1.98343 A2 1.89423 -0.00144 -0.00326 -0.00765 -0.01089 1.88333 A3 1.89106 0.00008 -0.00273 0.00022 -0.00257 1.88849 A4 1.98237 0.00023 -0.00224 -0.00408 -0.00628 1.97608 A5 1.89635 -0.00054 0.00230 0.00176 0.00405 1.90040 A6 1.81904 0.00040 0.00246 0.00213 0.00457 1.82361 A7 2.06338 0.00028 -0.00395 0.00079 -0.00319 2.06019 A8 2.10544 -0.00001 0.00303 -0.00016 0.00284 2.10827 A9 2.11327 -0.00024 0.00072 -0.00065 0.00004 2.11331 A10 2.14970 0.00028 -0.00270 -0.00087 -0.00361 2.14609 A11 2.05234 -0.00011 0.00223 0.00090 0.00309 2.05543 A12 2.08102 -0.00017 0.00055 0.00012 0.00064 2.08166 A13 2.09625 0.00009 -0.00009 0.00004 -0.00004 2.09621 A14 2.09672 0.00000 -0.00100 -0.00172 -0.00273 2.09398 A15 2.08950 -0.00010 0.00123 0.00152 0.00274 2.09224 A16 2.09864 -0.00012 -0.00028 -0.00049 -0.00078 2.09786 A17 2.08888 0.00009 0.00014 0.00059 0.00072 2.08960 A18 2.09567 0.00003 0.00015 -0.00010 0.00006 2.09572 A19 2.09404 0.00007 0.00018 0.00041 0.00058 2.09462 A20 2.09406 -0.00003 -0.00016 -0.00029 -0.00045 2.09361 A21 2.09508 -0.00004 -0.00002 -0.00012 -0.00013 2.09495 A22 2.09300 0.00010 0.00021 0.00032 0.00052 2.09351 A23 2.09667 -0.00009 -0.00007 -0.00036 -0.00043 2.09624 A24 2.09351 -0.00001 -0.00013 0.00004 -0.00009 2.09343 A25 2.10337 0.00003 -0.00058 -0.00044 -0.00102 2.10235 A26 2.06480 -0.00003 0.00020 0.00016 0.00035 2.06515 A27 2.11499 0.00000 0.00039 0.00028 0.00067 2.11566 A28 2.09171 0.00015 0.00079 0.00210 0.00289 2.09459 A29 2.11876 0.00007 0.00000 -0.00181 -0.00182 2.11694 A30 2.07272 -0.00022 -0.00079 -0.00029 -0.00109 2.07163 A31 2.10843 0.00016 0.00047 0.00045 0.00091 2.10935 A32 2.08625 -0.00012 -0.00043 -0.00058 -0.00102 2.08523 A33 2.08849 -0.00004 -0.00004 0.00012 0.00008 2.08857 A34 2.09390 -0.00005 0.00000 -0.00041 -0.00041 2.09349 A35 2.09097 0.00006 0.00038 0.00048 0.00086 2.09183 A36 2.09829 -0.00001 -0.00037 -0.00007 -0.00044 2.09785 A37 2.08836 0.00014 -0.00003 0.00054 0.00050 2.08886 A38 2.09808 -0.00007 -0.00010 -0.00039 -0.00049 2.09759 A39 2.09675 -0.00007 0.00013 -0.00015 -0.00002 2.09673 A40 2.09659 0.00015 0.00023 0.00044 0.00067 2.09726 A41 2.09647 -0.00010 -0.00043 -0.00038 -0.00080 2.09566 A42 2.09011 -0.00005 0.00020 -0.00007 0.00013 2.09023 A43 2.10634 -0.00018 0.00014 -0.00073 -0.00061 2.10573 A44 2.09802 -0.00001 -0.00126 -0.00107 -0.00233 2.09569 A45 2.07878 0.00019 0.00112 0.00175 0.00287 2.08164 A46 1.88797 -0.00083 -0.00348 -0.00575 -0.00923 1.87873 D1 2.88608 -0.00070 -0.00264 -0.08961 -0.09223 2.79385 D2 -0.30550 0.00027 -0.00861 -0.09025 -0.09886 -0.40436 D3 -1.18167 -0.00063 -0.00563 -0.09547 -0.10112 -1.28280 D4 1.90993 0.00034 -0.01159 -0.09612 -0.10775 1.80218 D5 0.78347 -0.00084 -0.00580 -0.09670 -0.10246 0.68101 D6 -2.40811 0.00013 -0.01177 -0.09734 -0.10909 -2.51720 D7 -1.90943 -0.00075 -0.00827 -0.08380 -0.09211 -2.00154 D8 1.23397 -0.00072 -0.00889 -0.07775 -0.08668 1.14729 D9 2.20578 0.00003 -0.00480 -0.07616 -0.08096 2.12482 D10 -0.93400 0.00006 -0.00542 -0.07012 -0.07553 -1.00952 D11 0.19016 -0.00025 -0.00803 -0.07755 -0.08554 0.10462 D12 -2.94962 -0.00022 -0.00865 -0.07150 -0.08011 -3.02973 D13 -1.07238 -0.00052 -0.00384 -0.02350 -0.02741 -1.09979 D14 1.13746 0.00011 -0.00368 -0.02278 -0.02642 1.11104 D15 -3.08490 -0.00017 -0.00050 -0.02144 -0.02193 -3.10683 D16 0.13009 0.00051 -0.00502 0.05558 0.05057 0.18066 D17 -2.99403 0.00042 -0.00881 0.04567 0.03688 -2.95716 D18 -2.96128 -0.00048 0.00095 0.05621 0.05714 -2.90414 D19 0.19778 -0.00056 -0.00285 0.04630 0.04344 0.24123 D20 -3.11611 -0.00016 -0.00438 -0.00900 -0.01333 -3.12944 D21 0.06629 -0.00013 -0.00785 -0.00462 -0.01242 0.05387 D22 0.00774 -0.00007 -0.00049 0.00108 0.00058 0.00832 D23 -3.09304 -0.00004 -0.00396 0.00546 0.00149 -3.09155 D24 3.11437 0.00009 0.00261 0.00342 0.00608 3.12045 D25 -0.02109 0.00007 0.00174 0.00397 0.00575 -0.01534 D26 -0.01047 0.00000 -0.00096 -0.00608 -0.00704 -0.01751 D27 3.13726 -0.00002 -0.00183 -0.00553 -0.00737 3.12988 D28 0.00123 0.00008 0.00167 0.00389 0.00556 0.00679 D29 -3.13704 0.00009 -0.00062 0.00387 0.00325 -3.13379 D30 3.10218 0.00005 0.00505 -0.00055 0.00452 3.10670 D31 -0.03608 0.00006 0.00276 -0.00057 0.00221 -0.03388 D32 -0.00762 -0.00002 -0.00138 -0.00391 -0.00530 -0.01291 D33 3.13771 -0.00003 -0.00168 -0.00349 -0.00518 3.13253 D34 3.13064 -0.00004 0.00091 -0.00389 -0.00297 3.12767 D35 -0.00722 -0.00005 0.00061 -0.00348 -0.00286 -0.01008 D36 0.00491 -0.00004 -0.00007 -0.00108 -0.00116 0.00375 D37 -3.13711 -0.00004 0.00052 -0.00021 0.00031 -3.13679 D38 -3.14042 -0.00003 0.00023 -0.00149 -0.00127 3.14149 D39 0.00075 -0.00002 0.00082 -0.00062 0.00020 0.00095 D40 0.00418 0.00005 0.00124 0.00610 0.00735 0.01153 D41 3.13946 0.00007 0.00214 0.00553 0.00769 -3.13604 D42 -3.13700 0.00005 0.00066 0.00523 0.00588 -3.13111 D43 -0.00171 0.00007 0.00155 0.00466 0.00622 0.00450 D44 -3.14045 0.00012 0.00206 0.01029 0.01236 -3.12810 D45 -0.00354 0.00008 0.00004 0.00756 0.00760 0.00406 D46 -0.00063 0.00009 0.00267 0.00440 0.00707 0.00644 D47 3.13628 0.00004 0.00064 0.00167 0.00231 3.13859 D48 3.13396 -0.00009 -0.00092 -0.00911 -0.01003 3.12393 D49 -0.01863 -0.00016 -0.00100 -0.01448 -0.01547 -0.03410 D50 -0.00584 -0.00006 -0.00154 -0.00313 -0.00467 -0.01051 D51 3.12476 -0.00013 -0.00161 -0.00850 -0.01011 3.11465 D52 0.00560 -0.00005 -0.00209 -0.00281 -0.00490 0.00069 D53 3.13887 -0.00003 -0.00139 -0.00169 -0.00308 3.13579 D54 -3.13131 -0.00001 -0.00006 -0.00007 -0.00013 -3.13144 D55 0.00197 0.00001 0.00064 0.00105 0.00169 0.00366 D56 -0.00411 -0.00001 0.00035 -0.00012 0.00023 -0.00388 D57 3.13696 0.00002 0.00095 0.00153 0.00248 3.13944 D58 -3.13735 -0.00002 -0.00036 -0.00125 -0.00161 -3.13895 D59 0.00372 0.00000 0.00024 0.00040 0.00064 0.00436 D60 -0.00230 0.00003 0.00076 0.00137 0.00213 -0.00017 D61 -3.13681 0.00005 0.00027 0.00245 0.00273 -3.13408 D62 3.13982 0.00000 0.00017 -0.00028 -0.00012 3.13970 D63 0.00531 0.00002 -0.00032 0.00080 0.00048 0.00579 D64 0.00734 0.00001 -0.00016 0.00028 0.00013 0.00747 D65 -3.12337 0.00008 -0.00007 0.00561 0.00556 -3.11782 D66 -3.14131 -0.00001 0.00033 -0.00080 -0.00047 3.14140 D67 0.01116 0.00006 0.00042 0.00453 0.00496 0.01612 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.446028 0.001800 NO RMS Displacement 0.081068 0.001200 NO Predicted change in Energy=-1.864148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008155 0.075177 -0.017751 2 6 0 0.052599 0.393267 1.501485 3 6 0 1.345571 0.186416 2.226002 4 6 0 2.558101 -0.074177 1.566360 5 6 0 3.726217 -0.271946 2.302097 6 6 0 3.694894 -0.220031 3.697016 7 6 0 2.492903 0.046195 4.360251 8 6 0 1.327811 0.254780 3.629328 9 1 0 0.385047 0.467877 4.122509 10 1 0 2.467692 0.091369 5.445632 11 1 0 4.605968 -0.383110 4.266745 12 1 0 4.662140 -0.465885 1.785274 13 1 0 2.594255 -0.083356 0.482160 14 8 0 -0.923189 0.855634 2.072372 15 6 0 -1.391910 -0.148068 -0.550898 16 6 0 -1.763134 -1.406058 -1.036962 17 6 0 -3.043831 -1.627250 -1.547217 18 6 0 -3.970752 -0.585813 -1.577112 19 6 0 -3.612079 0.673716 -1.090752 20 6 0 -2.334183 0.888482 -0.577945 21 1 0 -2.077918 1.867683 -0.183061 22 1 0 -4.331640 1.487927 -1.104555 23 1 0 -4.967980 -0.753203 -1.975279 24 1 0 -3.313156 -2.609816 -1.925652 25 1 0 -1.040605 -2.219247 -1.024574 26 8 0 0.716738 1.114720 -0.706946 27 1 0 0.242371 1.946930 -0.551600 28 1 0 0.603064 -0.826293 -0.195920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552815 0.000000 3 C 2.614475 1.496492 0.000000 4 C 3.005651 2.549559 1.404730 0.000000 5 C 4.396154 3.818240 2.425564 1.394603 0.000000 6 C 5.242012 4.296836 2.801500 2.419353 1.396237 7 C 5.034056 3.774664 2.427150 2.797243 2.420387 8 C 3.882645 2.484564 1.405102 2.424389 2.791296 9 H 4.175885 2.643077 2.144427 3.398512 3.876165 10 H 5.991505 4.634664 3.410895 3.883855 3.405539 11 H 6.301335 5.383548 3.888340 3.403128 2.155496 12 H 5.020281 4.697504 3.408720 2.151358 1.086586 13 H 2.638741 2.779605 2.161706 1.084841 2.151529 14 O 2.417670 1.221417 2.370385 3.638678 4.789696 15 C 1.514683 2.567474 3.913675 4.482279 5.860900 16 C 2.523948 3.602523 4.779849 5.217688 6.524454 17 C 3.814727 4.792176 6.065757 6.594546 7.904911 18 C 4.324374 5.159817 6.582043 7.264235 8.624970 19 C 3.823045 4.497578 5.984697 6.759490 8.139796 20 C 2.542013 3.204059 4.679273 5.427633 6.809528 21 H 2.755377 3.090421 4.511154 5.322026 6.666483 22 H 4.691569 5.216443 6.709490 7.552647 8.923647 23 H 5.411104 6.213573 7.641634 8.345429 9.701372 24 H 4.677647 5.664988 6.838047 7.286651 8.537697 25 H 2.716242 3.794904 4.695454 4.925946 6.130360 26 O 1.434479 2.416349 3.139962 3.157849 4.475952 27 H 1.960436 2.581674 3.468649 3.732724 5.020376 28 H 1.094673 2.161370 2.728113 2.737422 4.037508 6 7 8 9 10 6 C 0.000000 7 C 1.398405 0.000000 8 C 2.415183 1.391114 0.000000 9 H 3.407250 2.162729 1.085100 0.000000 10 H 2.158854 1.086613 2.150580 2.495961 0.000000 11 H 1.086850 2.158260 3.399930 4.308267 2.487394 12 H 2.156564 3.405631 3.877840 4.962672 4.303993 13 H 3.400792 3.881578 3.409235 4.293786 4.968158 14 O 5.012306 4.190378 2.802166 2.462701 4.843661 15 C 6.627633 6.264894 5.003344 5.037628 7.135280 16 C 7.321699 7.025155 5.838371 5.894612 7.884554 17 C 8.654055 8.267649 7.032062 6.949284 9.068101 18 C 9.311947 8.799463 7.475852 7.250443 9.551495 19 C 8.781421 8.208412 6.845229 6.572478 8.945784 20 C 7.473544 6.956723 5.613637 5.446594 7.744473 21 H 7.262156 6.697157 5.360480 5.153987 7.449835 22 H 9.507757 8.860987 7.480620 7.114059 9.543911 23 H 10.368442 9.820527 8.489088 8.205422 10.539091 24 H 9.297217 8.959760 7.784747 7.728464 9.749381 25 H 6.979630 6.827463 5.778321 5.978761 7.714315 26 O 5.481410 5.474760 4.462755 4.883858 6.478217 27 H 5.887816 5.727475 4.639149 4.904615 6.660476 28 H 5.008185 5.009134 4.040606 4.513451 6.012158 11 12 13 14 15 11 H 0.000000 12 H 2.483487 0.000000 13 H 4.296502 2.473982 0.000000 14 O 6.076293 5.746716 3.972768 0.000000 15 C 7.696718 6.496940 4.118362 2.847571 0.000000 16 C 8.351119 7.080473 4.800428 3.935571 1.398787 17 C 9.688625 8.475627 6.187890 4.874757 2.430941 18 C 10.380360 9.265357 6.898722 4.968314 2.809833 19 C 9.866912 8.833624 6.447153 4.155548 2.428152 20 C 8.558835 7.507839 5.133983 3.002693 1.401087 21 H 8.339135 7.399207 5.106688 2.728483 2.160824 22 H 10.593983 9.646583 7.276992 4.702148 3.409549 23 H 11.435048 10.342317 7.979668 5.944087 3.896579 24 H 10.296433 9.053881 6.861346 5.805643 3.411941 25 H 7.953191 6.594758 4.477106 4.365748 2.153501 26 O 6.489007 4.927035 2.524763 3.237452 2.462800 27 H 6.905542 5.551307 3.274458 3.071593 2.657045 28 H 6.011242 4.531128 2.230827 3.209903 2.136801 16 17 18 19 20 16 C 0.000000 17 C 1.396234 0.000000 18 C 2.416224 1.394513 0.000000 19 C 2.783334 2.413651 1.396999 0.000000 20 C 2.408673 2.787830 2.418726 1.393597 0.000000 21 H 3.397884 3.874075 3.397916 2.145485 1.086480 22 H 3.870005 3.399813 2.157300 1.086691 2.150927 23 H 3.402601 2.156280 1.086748 2.157998 3.403610 24 H 2.154384 1.086824 2.156502 3.401176 3.874635 25 H 1.087878 2.153260 3.399877 3.871187 3.395703 26 O 3.551479 4.729306 5.061775 4.368117 3.062016 27 H 3.937024 4.956323 5.021639 4.094941 2.785612 28 H 2.577280 3.970816 4.783860 4.562695 3.422545 21 22 23 24 25 21 H 0.000000 22 H 2.464270 0.000000 23 H 4.293431 2.487117 0.000000 24 H 4.960890 4.301512 2.487552 0.000000 25 H 4.299669 4.957867 4.298534 2.475677 0.000000 26 O 2.941345 5.077745 6.116684 5.621162 3.782126 27 H 2.350711 4.630121 6.038654 5.940852 4.384833 28 H 3.800702 5.525625 5.848760 4.637856 2.308384 26 27 28 26 O 0.000000 27 H 0.970427 0.000000 28 H 2.010374 2.819108 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 0.478560 -0.685132 0.309693 2 6 0 -0.493637 0.518719 0.180051 3 6 0 -1.949785 0.229840 -0.008815 4 6 0 -2.499239 -1.054784 0.136466 5 6 0 -3.863570 -1.259224 -0.067792 6 6 0 -4.688056 -0.190636 -0.425313 7 6 0 -4.149401 1.092328 -0.564564 8 6 0 -2.790883 1.302120 -0.350988 9 1 0 -2.352188 2.289794 -0.448391 10 1 0 -4.790482 1.925854 -0.838381 11 1 0 -5.749271 -0.356039 -0.591769 12 1 0 -4.283357 -2.254097 0.053348 13 1 0 -1.869194 -1.882004 0.445711 14 8 0 -0.087282 1.665306 0.289929 15 6 0 1.923058 -0.333283 0.020048 16 6 0 2.569973 -0.889714 -1.088325 17 6 0 3.905788 -0.590162 -1.362800 18 6 0 4.611781 0.273345 -0.525784 19 6 0 3.974573 0.837855 0.581872 20 6 0 2.639723 0.539719 0.849087 21 1 0 2.152064 1.004237 1.701642 22 1 0 4.516658 1.517045 1.234360 23 1 0 5.652224 0.507558 -0.734694 24 1 0 4.393973 -1.035953 -2.225431 25 1 0 2.026346 -1.571355 -1.738950 26 8 0 0.287580 -1.268666 1.606129 27 1 0 0.531639 -0.601910 2.267643 28 1 0 0.155894 -1.462195 -0.390571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5470603 0.2533020 0.2437072 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 986.5180994045 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= 4.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997721 0.067456 -0.000840 -0.001059 Ang= 7.74 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) = -691.145906231 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.001761490 -0.002586909 0.000331079 2 6 0.001202393 0.003421501 -0.001548835 3 6 0.000093266 -0.000841768 0.000556774 4 6 -0.000512712 0.000133392 0.000172522 5 6 -0.000009871 -0.000171055 -0.000384362 6 6 -0.000177760 0.000096379 0.000056319 7 6 0.000140096 0.000085245 -0.000011626 8 6 -0.000006498 -0.000104528 -0.000511607 9 1 -0.000069282 -0.000030345 0.000078772 10 1 0.000037696 -0.000031328 0.000022789 11 1 -0.000009376 0.000038927 0.000032551 12 1 -0.000010365 0.000101456 0.000009509 13 1 0.000431671 -0.000031638 0.000336636 14 8 -0.000144017 -0.000897582 0.000425077 15 6 0.000446875 -0.000673708 0.000921192 16 6 0.000310182 0.000101112 -0.000614193 17 6 0.000144065 -0.000135655 0.000025522 18 6 -0.000133852 -0.000057191 0.000065579 19 6 0.000229077 -0.000079071 -0.000018292 20 6 -0.000476462 0.000879778 -0.000095566 21 1 -0.000149730 -0.000150501 0.000089206 22 1 0.000030449 0.000043288 0.000013513 23 1 -0.000006581 0.000023809 -0.000041775 24 1 0.000053215 0.000006426 0.000062258 25 1 -0.000011563 -0.000081779 0.000096333 26 8 0.001619778 0.000121392 0.001007856 27 1 -0.000481795 0.000325335 -0.000280907 28 1 -0.000777408 0.000495017 -0.000796324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421501 RMS 0.000667319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800399 RMS 0.000327793 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.84D-04 DEPred=-1.86D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 7.4838D-01 1.0293D+00 Trust test= 9.85D-01 RLast= 3.43D-01 DXMaxT set to 7.48D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00377 0.00651 0.01213 0.01526 Eigenvalues --- 0.01580 0.02007 0.02075 0.02093 0.02118 Eigenvalues --- 0.02124 0.02131 0.02132 0.02138 0.02143 Eigenvalues --- 0.02143 0.02147 0.02148 0.02150 0.02155 Eigenvalues --- 0.02164 0.02202 0.03592 0.05403 0.06871 Eigenvalues --- 0.09099 0.15114 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16117 0.16409 0.17909 0.21518 0.21964 Eigenvalues --- 0.22000 0.22004 0.22027 0.23461 0.23724 Eigenvalues --- 0.24805 0.24975 0.25740 0.27494 0.28975 Eigenvalues --- 0.31782 0.33498 0.34528 0.35027 0.35171 Eigenvalues --- 0.35173 0.35184 0.35203 0.35216 0.35235 Eigenvalues --- 0.35303 0.35383 0.37982 0.40624 0.41521 Eigenvalues --- 0.41859 0.41956 0.42512 0.45237 0.45682 Eigenvalues --- 0.45796 0.46061 0.46271 0.46431 0.46824 Eigenvalues --- 0.46932 0.53953 0.96070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.35446385D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28452 -0.28452 Iteration 1 RMS(Cart)= 0.04736414 RMS(Int)= 0.00079463 Iteration 2 RMS(Cart)= 0.00133035 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93439 -0.00036 0.00003 -0.00165 -0.00161 2.93278 R2 2.86234 -0.00056 0.00051 -0.00003 0.00048 2.86282 R3 2.71077 0.00054 0.00103 0.00334 0.00438 2.71515 R4 2.06863 -0.00070 -0.00025 -0.00168 -0.00193 2.06670 R5 2.82796 0.00020 0.00003 -0.00061 -0.00057 2.82739 R6 2.30814 -0.00003 0.00001 -0.00009 -0.00008 2.30806 R7 2.65455 -0.00018 0.00031 -0.00043 -0.00011 2.65444 R8 2.65526 -0.00034 -0.00007 -0.00080 -0.00086 2.65440 R9 2.63542 -0.00022 0.00006 -0.00024 -0.00018 2.63524 R10 2.05005 -0.00032 0.00021 0.00071 0.00092 2.05097 R11 2.63851 0.00001 -0.00013 -0.00009 -0.00023 2.63828 R12 2.05335 -0.00003 0.00000 -0.00008 -0.00008 2.05327 R13 2.64260 -0.00020 0.00009 0.00000 0.00008 2.64269 R14 2.05385 0.00000 -0.00004 -0.00009 -0.00013 2.05372 R15 2.62882 0.00003 -0.00007 0.00003 -0.00004 2.62878 R16 2.05340 0.00002 -0.00001 0.00002 0.00001 2.05341 R17 2.05054 0.00009 -0.00002 0.00016 0.00015 2.05069 R18 2.64332 0.00000 0.00015 0.00044 0.00059 2.64391 R19 2.64767 0.00069 0.00094 0.00351 0.00446 2.65213 R20 2.63850 -0.00016 0.00013 0.00008 0.00021 2.63871 R21 2.05579 0.00005 -0.00007 -0.00007 -0.00013 2.05566 R22 2.63525 0.00014 -0.00020 -0.00020 -0.00040 2.63484 R23 2.05380 -0.00004 0.00003 -0.00001 0.00002 2.05382 R24 2.63994 0.00017 -0.00007 0.00008 0.00000 2.63994 R25 2.05366 0.00002 0.00001 0.00012 0.00014 2.05379 R26 2.63352 -0.00014 -0.00006 -0.00010 -0.00016 2.63336 R27 2.05355 0.00001 0.00001 0.00007 0.00009 2.05363 R28 2.05315 -0.00014 -0.00068 -0.00235 -0.00303 2.05012 R29 1.83384 0.00047 -0.00033 0.00016 -0.00017 1.83367 A1 1.98343 0.00068 0.00306 0.01167 0.01466 1.99809 A2 1.88333 -0.00180 -0.00310 -0.01700 -0.02006 1.86327 A3 1.88849 0.00082 -0.00073 0.00424 0.00342 1.89191 A4 1.97608 0.00123 -0.00179 -0.00134 -0.00306 1.97302 A5 1.90040 -0.00089 0.00115 0.00042 0.00149 1.90190 A6 1.82361 -0.00010 0.00130 0.00153 0.00284 1.82645 A7 2.06019 0.00056 -0.00091 -0.00308 -0.00409 2.05610 A8 2.10827 0.00004 0.00081 0.00552 0.00622 2.11450 A9 2.11331 -0.00056 0.00001 -0.00103 -0.00112 2.11219 A10 2.14609 0.00039 -0.00103 -0.00363 -0.00474 2.14135 A11 2.05543 -0.00033 0.00088 0.00287 0.00367 2.05910 A12 2.08166 -0.00006 0.00018 0.00081 0.00095 2.08261 A13 2.09621 0.00013 -0.00001 0.00027 0.00028 2.09648 A14 2.09398 0.00039 -0.00078 0.00033 -0.00046 2.09353 A15 2.09224 -0.00052 0.00078 -0.00061 0.00016 2.09240 A16 2.09786 -0.00008 -0.00022 -0.00092 -0.00114 2.09672 A17 2.08960 0.00004 0.00021 0.00055 0.00076 2.09036 A18 2.09572 0.00004 0.00002 0.00036 0.00038 2.09610 A19 2.09462 -0.00001 0.00017 0.00048 0.00063 2.09525 A20 2.09361 0.00005 -0.00013 -0.00015 -0.00027 2.09334 A21 2.09495 -0.00003 -0.00004 -0.00033 -0.00037 2.09458 A22 2.09351 -0.00004 0.00015 0.00022 0.00036 2.09387 A23 2.09624 -0.00002 -0.00012 -0.00038 -0.00051 2.09574 A24 2.09343 0.00007 -0.00002 0.00017 0.00014 2.09357 A25 2.10235 0.00007 -0.00029 -0.00093 -0.00121 2.10115 A26 2.06515 0.00001 0.00010 0.00060 0.00070 2.06585 A27 2.11566 -0.00007 0.00019 0.00034 0.00052 2.11618 A28 2.09459 -0.00067 0.00082 -0.00073 0.00004 2.09463 A29 2.11694 0.00055 -0.00052 0.00086 0.00029 2.11723 A30 2.07163 0.00012 -0.00031 -0.00021 -0.00054 2.07109 A31 2.10935 0.00002 0.00026 0.00059 0.00086 2.11021 A32 2.08523 0.00001 -0.00029 -0.00054 -0.00084 2.08439 A33 2.08857 -0.00003 0.00002 -0.00004 -0.00002 2.08855 A34 2.09349 -0.00001 -0.00012 -0.00029 -0.00041 2.09308 A35 2.09183 -0.00005 0.00025 0.00034 0.00059 2.09242 A36 2.09785 0.00007 -0.00012 -0.00005 -0.00017 2.09768 A37 2.08886 0.00005 0.00014 0.00029 0.00043 2.08929 A38 2.09759 -0.00001 -0.00014 -0.00027 -0.00041 2.09718 A39 2.09673 -0.00004 0.00000 -0.00002 -0.00002 2.09671 A40 2.09726 0.00012 0.00019 0.00107 0.00127 2.09853 A41 2.09566 -0.00001 -0.00023 -0.00062 -0.00085 2.09482 A42 2.09023 -0.00012 0.00004 -0.00046 -0.00043 2.08981 A43 2.10573 -0.00029 -0.00017 -0.00144 -0.00161 2.10412 A44 2.09569 0.00021 -0.00066 -0.00160 -0.00228 2.09342 A45 2.08164 0.00008 0.00082 0.00297 0.00377 2.08541 A46 1.87873 -0.00002 -0.00263 -0.00644 -0.00906 1.86967 D1 2.79385 -0.00056 -0.02624 0.01683 -0.00938 2.78447 D2 -0.40436 0.00018 -0.02813 0.04494 0.01689 -0.38747 D3 -1.28280 0.00014 -0.02877 0.01022 -0.01861 -1.30140 D4 1.80218 0.00089 -0.03066 0.03834 0.00767 1.80984 D5 0.68101 -0.00047 -0.02915 0.00573 -0.02346 0.65755 D6 -2.51720 0.00028 -0.03104 0.03385 0.00281 -2.51439 D7 -2.00154 -0.00083 -0.02621 -0.07942 -0.10567 -2.10721 D8 1.14729 -0.00067 -0.02466 -0.06486 -0.08955 1.05774 D9 2.12482 0.00007 -0.02303 -0.06468 -0.08770 2.03712 D10 -1.00952 0.00022 -0.02149 -0.05011 -0.07159 -1.08112 D11 0.10462 0.00004 -0.02434 -0.06605 -0.09037 0.01424 D12 -3.02973 0.00020 -0.02279 -0.05149 -0.07426 -3.10399 D13 -1.09979 -0.00035 -0.00780 -0.03848 -0.04633 -1.14612 D14 1.11104 0.00003 -0.00752 -0.03739 -0.04484 1.06621 D15 -3.10683 -0.00046 -0.00624 -0.03662 -0.04287 3.13349 D16 0.18066 0.00053 0.01439 0.06549 0.07984 0.26050 D17 -2.95716 0.00044 0.01049 0.04873 0.05919 -2.89796 D18 -2.90414 -0.00024 0.01626 0.03707 0.05335 -2.85078 D19 0.24123 -0.00034 0.01236 0.02031 0.03271 0.27393 D20 -3.12944 -0.00013 -0.00379 -0.01634 -0.02008 3.13366 D21 0.05387 -0.00004 -0.00353 -0.01605 -0.01954 0.03433 D22 0.00832 -0.00003 0.00017 0.00067 0.00084 0.00916 D23 -3.09155 0.00005 0.00042 0.00096 0.00138 -3.09018 D24 3.12045 0.00014 0.00173 0.01244 0.01423 3.13468 D25 -0.01534 0.00010 0.00164 0.01013 0.01182 -0.00352 D26 -0.01751 0.00005 -0.00200 -0.00368 -0.00569 -0.02320 D27 3.12988 0.00001 -0.00210 -0.00599 -0.00810 3.12178 D28 0.00679 -0.00001 0.00158 0.00219 0.00378 0.01057 D29 -3.13379 0.00007 0.00092 0.00300 0.00393 -3.12987 D30 3.10670 -0.00008 0.00129 0.00193 0.00323 3.10994 D31 -0.03388 0.00001 0.00063 0.00274 0.00337 -0.03050 D32 -0.01291 0.00004 -0.00151 -0.00208 -0.00359 -0.01651 D33 3.13253 0.00005 -0.00147 -0.00153 -0.00301 3.12952 D34 3.12767 -0.00004 -0.00085 -0.00289 -0.00374 3.12393 D35 -0.01008 -0.00004 -0.00081 -0.00234 -0.00315 -0.01323 D36 0.00375 -0.00002 -0.00033 -0.00092 -0.00125 0.00250 D37 -3.13679 -0.00002 0.00009 0.00053 0.00063 -3.13616 D38 3.14149 -0.00003 -0.00036 -0.00147 -0.00184 3.13966 D39 0.00095 -0.00003 0.00006 -0.00002 0.00004 0.00100 D40 0.01153 -0.00002 0.00209 0.00381 0.00591 0.01744 D41 -3.13604 0.00002 0.00219 0.00618 0.00839 -3.12765 D42 -3.13111 -0.00002 0.00167 0.00236 0.00403 -3.12708 D43 0.00450 0.00002 0.00177 0.00473 0.00651 0.01102 D44 -3.12810 0.00006 0.00352 0.01206 0.01558 -3.11251 D45 0.00406 0.00015 0.00216 0.01369 0.01586 0.01991 D46 0.00644 -0.00009 0.00201 -0.00212 -0.00010 0.00634 D47 3.13859 0.00000 0.00066 -0.00049 0.00017 3.13876 D48 3.12393 -0.00010 -0.00285 -0.01250 -0.01535 3.10858 D49 -0.03410 -0.00017 -0.00440 -0.01779 -0.02218 -0.05628 D50 -0.01051 0.00005 -0.00133 0.00188 0.00055 -0.00996 D51 3.11465 -0.00001 -0.00288 -0.00342 -0.00628 3.10836 D52 0.00069 0.00007 -0.00139 0.00078 -0.00062 0.00008 D53 3.13579 0.00007 -0.00088 0.00185 0.00097 3.13676 D54 -3.13144 -0.00003 -0.00004 -0.00085 -0.00089 -3.13233 D55 0.00366 -0.00003 0.00048 0.00021 0.00070 0.00435 D56 -0.00388 0.00000 0.00006 0.00083 0.00089 -0.00299 D57 3.13944 -0.00003 0.00070 -0.00003 0.00067 3.14011 D58 -3.13895 0.00000 -0.00046 -0.00024 -0.00070 -3.13965 D59 0.00436 -0.00003 0.00018 -0.00110 -0.00092 0.00344 D60 -0.00017 -0.00004 0.00061 -0.00108 -0.00047 -0.00064 D61 -3.13408 -0.00001 0.00078 -0.00041 0.00037 -3.13371 D62 3.13970 -0.00001 -0.00003 -0.00021 -0.00025 3.13945 D63 0.00579 0.00002 0.00014 0.00046 0.00059 0.00638 D64 0.00747 0.00001 0.00004 -0.00030 -0.00026 0.00721 D65 -3.11782 0.00007 0.00158 0.00500 0.00659 -3.11122 D66 3.14140 -0.00002 -0.00013 -0.00096 -0.00110 3.14030 D67 0.01612 0.00005 0.00141 0.00433 0.00575 0.02187 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.189231 0.001800 NO RMS Displacement 0.047248 0.001200 NO Predicted change in Energy=-1.365459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001264 0.031146 0.005557 2 6 0 0.061697 0.427920 1.504619 3 6 0 1.348249 0.199770 2.233532 4 6 0 2.559796 -0.058826 1.571428 5 6 0 3.729940 -0.254309 2.304369 6 6 0 3.699454 -0.206306 3.699327 7 6 0 2.498186 0.057736 4.364834 8 6 0 1.332215 0.269752 3.636342 9 1 0 0.391455 0.488880 4.130876 10 1 0 2.474953 0.100204 5.450372 11 1 0 4.611109 -0.370259 4.267742 12 1 0 4.666007 -0.443105 1.785990 13 1 0 2.593304 -0.067671 0.486654 14 8 0 -0.896226 0.939499 2.063565 15 6 0 -1.402968 -0.174315 -0.531142 16 6 0 -1.770987 -1.411072 -1.071946 17 6 0 -3.046835 -1.610465 -1.603201 18 6 0 -3.972849 -0.568089 -1.598748 19 6 0 -3.618472 0.670475 -1.058399 20 6 0 -2.345887 0.865171 -0.525014 21 1 0 -2.093016 1.823070 -0.082924 22 1 0 -4.338602 1.484260 -1.045609 23 1 0 -4.966487 -0.718662 -2.012496 24 1 0 -3.313636 -2.576700 -2.023223 25 1 0 -1.048987 -2.224619 -1.085442 26 8 0 0.737619 1.028371 -0.718305 27 1 0 0.254663 1.864898 -0.625952 28 1 0 0.570720 -0.890833 -0.131796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551960 0.000000 3 C 2.610266 1.496188 0.000000 4 C 3.003177 2.545953 1.404670 0.000000 5 C 4.391799 3.815893 2.425625 1.394508 0.000000 6 C 5.234083 4.295609 2.800289 2.418373 1.396117 7 C 5.025062 3.775492 2.425897 2.796515 2.420766 8 C 3.875268 2.486660 1.404647 2.424621 2.792468 9 H 4.169173 2.647580 2.144517 3.398890 3.877362 10 H 5.981841 4.636827 3.409903 3.883130 3.405586 11 H 6.292959 5.382294 3.887056 3.402204 2.155166 12 H 5.017795 4.694414 3.408974 2.151705 1.086546 13 H 2.640644 2.773246 2.161774 1.085328 2.151944 14 O 2.421045 1.221373 2.369337 3.630831 4.783783 15 C 1.514937 2.579197 3.918233 4.487497 5.864577 16 C 2.524466 3.657774 4.821890 5.250874 6.557270 17 C 3.815560 4.845259 6.108538 6.627229 7.939329 18 C 4.325086 5.186568 6.602276 7.279066 8.640933 19 C 3.824257 4.491275 5.977181 6.754174 8.134040 20 C 2.544477 3.179160 4.658215 5.414292 6.795168 21 H 2.755766 3.018200 4.454591 5.284607 6.627329 22 H 4.693506 5.194435 6.689018 7.537765 8.907657 23 H 5.411857 6.242387 7.664735 8.362107 9.720020 24 H 4.678528 5.732913 6.896515 7.332013 8.586822 25 H 2.715968 3.870143 4.758150 4.977242 6.181511 26 O 1.436796 2.399751 3.126146 3.121731 4.442500 27 H 1.956259 2.577106 3.485001 3.720595 5.015513 28 H 1.093653 2.162422 2.718224 2.747659 4.039893 6 7 8 9 10 6 C 0.000000 7 C 1.398450 0.000000 8 C 2.415454 1.391092 0.000000 9 H 3.407693 2.163084 1.085177 0.000000 10 H 2.158590 1.086617 2.150651 2.496618 0.000000 11 H 1.086781 2.158021 3.399916 4.308403 2.486587 12 H 2.156655 3.405984 3.878935 4.963756 4.303906 13 H 3.400597 3.881373 3.409507 4.293977 4.967966 14 O 5.010874 4.194684 2.808583 2.476884 4.851775 15 C 6.628167 6.264458 5.004633 5.039265 7.133873 16 C 7.358140 7.066952 5.884132 5.946034 7.927963 17 C 8.694877 8.315503 7.082663 7.007762 9.119727 18 C 9.330848 8.822146 7.500124 7.279624 9.576579 19 C 8.772500 8.197586 6.834507 6.560570 8.934156 20 C 7.452467 6.930195 5.585682 5.414051 7.715627 21 H 7.209473 6.631598 5.289419 5.070382 7.379158 22 H 9.485926 8.834565 7.453447 7.082388 9.515142 23 H 10.391630 9.848577 8.518215 8.240554 10.570713 24 H 9.356804 9.029109 7.856011 7.810148 9.824877 25 H 7.036711 6.891813 5.846988 6.053753 7.780735 26 O 5.460070 5.466263 4.460045 4.891363 6.475523 27 H 5.904618 5.762567 4.676833 4.953741 6.705636 28 H 4.993502 4.983432 4.015682 4.483984 5.980708 11 12 13 14 15 11 H 0.000000 12 H 2.483428 0.000000 13 H 4.296479 2.474939 0.000000 14 O 6.074916 5.738212 3.959528 0.000000 15 C 7.696546 6.501831 4.125224 2.868776 0.000000 16 C 8.386102 7.109124 4.825038 4.015198 1.399098 17 C 9.728834 8.505133 6.209580 4.957077 2.431900 18 C 10.398999 9.279111 6.907509 5.015074 2.810539 19 C 9.857836 8.829678 6.443463 4.150863 2.429019 20 C 8.537950 7.497932 5.127307 2.967791 1.403447 21 H 8.287599 7.369721 5.085363 2.611594 2.160234 22 H 10.572052 9.634090 7.266887 4.670512 3.410791 23 H 11.458322 10.358059 7.988741 5.994230 3.897357 24 H 10.355975 9.095990 6.891056 5.908415 3.412978 25 H 8.008242 6.639283 4.515551 4.466680 2.153207 26 O 6.466897 4.885588 2.469170 3.227406 2.462437 27 H 6.922629 5.532115 3.231402 3.068292 2.629661 28 H 5.995973 4.544199 2.269565 3.212734 2.137363 16 17 18 19 20 16 C 0.000000 17 C 1.396345 0.000000 18 C 2.415851 1.394299 0.000000 19 C 2.783204 2.413766 1.396997 0.000000 20 C 2.410587 2.789730 2.419534 1.393514 0.000000 21 H 3.397284 3.874297 3.398401 2.146402 1.084876 22 H 3.869921 3.399543 2.156820 1.086737 2.150629 23 H 3.402248 2.155899 1.086820 2.158042 3.404215 24 H 2.154851 1.086835 2.156214 3.401170 3.876551 25 H 1.087807 2.153289 3.399491 3.870989 3.397474 26 O 3.516966 4.697722 5.050977 4.383981 3.093866 27 H 3.877390 4.892142 4.973692 4.076130 2.787921 28 H 2.576455 3.971096 4.785408 4.565699 3.427064 21 22 23 24 25 21 H 0.000000 22 H 2.466619 0.000000 23 H 4.294238 2.486358 0.000000 24 H 4.961113 4.300893 2.486833 0.000000 25 H 4.298700 4.957715 4.298156 2.476293 0.000000 26 O 3.007948 5.107150 6.104415 5.577815 3.729437 27 H 2.410027 4.628076 5.988130 5.866253 4.316803 28 H 3.803045 5.529699 5.850413 4.637657 2.304751 26 27 28 26 O 0.000000 27 H 0.970336 0.000000 28 H 2.013751 2.817470 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 0.476846 -0.663683 0.289138 2 6 0 -0.503840 0.534716 0.185825 3 6 0 -1.955302 0.233325 -0.016664 4 6 0 -2.500233 -1.045251 0.186785 5 6 0 -3.863499 -1.264134 -0.008791 6 6 0 -4.689691 -0.216431 -0.419728 7 6 0 -4.155243 1.060677 -0.617272 8 6 0 -2.798802 1.286499 -0.407006 9 1 0 -2.364661 2.271890 -0.541669 10 1 0 -4.798815 1.877597 -0.932223 11 1 0 -5.749643 -0.393180 -0.582062 12 1 0 -4.280917 -2.252862 0.160800 13 1 0 -1.866922 -1.855105 0.534621 14 8 0 -0.109638 1.685233 0.298365 15 6 0 1.924048 -0.316848 0.005683 16 6 0 2.605285 -0.954534 -1.036790 17 6 0 3.949139 -0.674448 -1.292496 18 6 0 4.629019 0.252025 -0.502889 19 6 0 3.958782 0.897960 0.538817 20 6 0 2.616449 0.619569 0.788862 21 1 0 2.100191 1.148971 1.582693 22 1 0 4.481676 1.626389 1.152795 23 1 0 5.675391 0.471905 -0.697661 24 1 0 4.463432 -1.182853 -2.103814 25 1 0 2.081327 -1.684472 -1.649965 26 8 0 0.282272 -1.247463 1.587492 27 1 0 0.567723 -0.590341 2.241908 28 1 0 0.152400 -1.436748 -0.413133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563384 0.2531370 0.2422819 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 986.3464033465 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-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.018009 0.001077 -0.001062 Ang= 2.07 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) = -691.146014739 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.001704592 -0.000055005 0.000983121 2 6 -0.000571088 -0.001646000 -0.000027876 3 6 0.000980861 0.001185171 -0.000376394 4 6 -0.000145462 -0.000436564 -0.000225245 5 6 -0.000300285 -0.000379529 -0.000158737 6 6 -0.000075249 0.000102832 0.000232547 7 6 0.000280874 -0.000077051 0.000112080 8 6 -0.000245238 0.000008311 -0.000583379 9 1 -0.000045517 -0.000116311 0.000152087 10 1 0.000013780 -0.000000013 0.000021447 11 1 0.000040926 0.000103671 0.000103170 12 1 -0.000017493 -0.000004642 -0.000011230 13 1 0.000349331 0.000126227 0.000721242 14 8 -0.000033859 0.000066046 0.000255512 15 6 -0.000053661 0.000481193 0.001145645 16 6 0.000545721 0.000126708 -0.000424734 17 6 0.000299087 -0.000109693 0.000181461 18 6 -0.000240181 -0.000009787 -0.000098621 19 6 0.000023903 0.000013497 0.000049287 20 6 0.000304159 -0.000706395 -0.000382488 21 1 -0.000139068 0.000532711 0.000148536 22 1 0.000054801 0.000060497 0.000047666 23 1 0.000017339 0.000051836 -0.000007200 24 1 0.000131038 -0.000003898 0.000087090 25 1 -0.000003875 -0.000123840 0.000034840 26 8 0.001041155 -0.000169729 -0.000559557 27 1 -0.000269480 0.000810601 -0.000698785 28 1 -0.000237929 0.000169154 -0.000721484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704592 RMS 0.000461804 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 0.001566373 RMS 0.000387059 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.09D-04 DEPred=-1.37D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.2586D+00 7.9692D-01 Trust test= 7.95D-01 RLast= 2.66D-01 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00406 0.00691 0.01165 0.01519 Eigenvalues --- 0.01723 0.02014 0.02080 0.02094 0.02118 Eigenvalues --- 0.02125 0.02131 0.02134 0.02138 0.02143 Eigenvalues --- 0.02146 0.02147 0.02149 0.02151 0.02155 Eigenvalues --- 0.02164 0.02221 0.03528 0.05535 0.07389 Eigenvalues --- 0.09169 0.15494 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16128 0.16648 0.17949 0.21911 0.21979 Eigenvalues --- 0.22003 0.22017 0.22233 0.23463 0.23726 Eigenvalues --- 0.24962 0.25165 0.25895 0.27520 0.29083 Eigenvalues --- 0.31761 0.33612 0.34503 0.35027 0.35171 Eigenvalues --- 0.35173 0.35184 0.35205 0.35216 0.35236 Eigenvalues --- 0.35301 0.35383 0.38222 0.40826 0.41509 Eigenvalues --- 0.41877 0.41964 0.43514 0.45229 0.45672 Eigenvalues --- 0.45855 0.46060 0.46275 0.46460 0.46904 Eigenvalues --- 0.46936 0.54355 0.96088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.21827387D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69713 0.47477 -0.17190 Iteration 1 RMS(Cart)= 0.02980405 RMS(Int)= 0.00019636 Iteration 2 RMS(Cart)= 0.00037682 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93278 -0.00005 0.00051 -0.00082 -0.00031 2.93247 R2 2.86282 -0.00119 0.00016 -0.00176 -0.00160 2.86121 R3 2.71515 0.00148 -0.00070 0.00342 0.00272 2.71787 R4 2.06670 -0.00017 0.00044 -0.00094 -0.00051 2.06620 R5 2.82739 0.00063 0.00019 0.00092 0.00111 2.82850 R6 2.30806 0.00017 0.00003 0.00000 0.00003 2.30809 R7 2.65444 -0.00001 0.00022 -0.00033 -0.00010 2.65434 R8 2.65440 -0.00012 0.00022 -0.00049 -0.00027 2.65413 R9 2.63524 -0.00002 0.00009 -0.00012 -0.00003 2.63521 R10 2.05097 -0.00071 -0.00015 -0.00085 -0.00100 2.04997 R11 2.63828 0.00016 -0.00001 0.00021 0.00020 2.63848 R12 2.05327 -0.00001 0.00003 -0.00006 -0.00003 2.05324 R13 2.64269 -0.00035 0.00003 -0.00046 -0.00043 2.64225 R14 2.05372 0.00007 0.00002 0.00009 0.00011 2.05383 R15 2.62878 0.00016 -0.00003 0.00024 0.00021 2.62899 R16 2.05341 0.00002 -0.00001 0.00005 0.00004 2.05345 R17 2.05069 0.00009 -0.00006 0.00022 0.00016 2.05085 R18 2.64391 -0.00020 -0.00009 -0.00010 -0.00019 2.64372 R19 2.65213 -0.00029 -0.00078 0.00107 0.00029 2.65242 R20 2.63871 -0.00033 0.00001 -0.00040 -0.00038 2.63833 R21 2.05566 0.00009 0.00000 0.00012 0.00012 2.05578 R22 2.63484 0.00024 0.00000 0.00022 0.00022 2.63506 R23 2.05382 -0.00006 0.00001 -0.00011 -0.00010 2.05372 R24 2.63994 0.00015 -0.00004 0.00019 0.00015 2.64009 R25 2.05379 -0.00002 -0.00003 0.00001 -0.00002 2.05377 R26 2.63336 -0.00003 0.00001 -0.00005 -0.00004 2.63332 R27 2.05363 0.00001 -0.00002 0.00005 0.00004 2.05367 R28 2.05012 0.00050 0.00051 -0.00015 0.00036 2.05048 R29 1.83367 0.00076 -0.00015 0.00086 0.00071 1.83438 A1 1.99809 -0.00027 -0.00259 0.00564 0.00304 2.00113 A2 1.86327 0.00094 0.00420 -0.00179 0.00240 1.86568 A3 1.89191 0.00018 -0.00148 0.00199 0.00052 1.89243 A4 1.97302 -0.00009 -0.00015 0.00160 0.00144 1.97446 A5 1.90190 -0.00029 0.00024 -0.00423 -0.00398 1.89791 A6 1.82645 -0.00048 -0.00007 -0.00394 -0.00402 1.82244 A7 2.05610 0.00119 0.00069 0.00104 0.00177 2.05786 A8 2.11450 -0.00037 -0.00140 0.00157 0.00021 2.11470 A9 2.11219 -0.00082 0.00035 -0.00248 -0.00210 2.11009 A10 2.14135 0.00157 0.00081 0.00218 0.00298 2.14433 A11 2.05910 -0.00131 -0.00058 -0.00187 -0.00246 2.05664 A12 2.08261 -0.00025 -0.00018 -0.00024 -0.00043 2.08218 A13 2.09648 -0.00002 -0.00009 0.00006 -0.00003 2.09645 A14 2.09353 0.00036 -0.00033 0.00160 0.00127 2.09480 A15 2.09240 -0.00034 0.00042 -0.00163 -0.00121 2.09119 A16 2.09672 0.00020 0.00021 0.00020 0.00041 2.09713 A17 2.09036 -0.00011 -0.00011 -0.00015 -0.00026 2.09010 A18 2.09610 -0.00008 -0.00011 -0.00005 -0.00016 2.09595 A19 2.09525 -0.00015 -0.00009 -0.00022 -0.00032 2.09493 A20 2.09334 0.00016 0.00001 0.00050 0.00051 2.09385 A21 2.09458 -0.00001 0.00009 -0.00027 -0.00018 2.09440 A22 2.09387 -0.00008 -0.00002 -0.00014 -0.00016 2.09372 A23 2.09574 0.00003 0.00008 -0.00008 0.00000 2.09574 A24 2.09357 0.00005 -0.00006 0.00021 0.00016 2.09373 A25 2.10115 0.00031 0.00019 0.00043 0.00062 2.10177 A26 2.06585 -0.00003 -0.00015 0.00032 0.00017 2.06601 A27 2.11618 -0.00028 -0.00004 -0.00075 -0.00079 2.11539 A28 2.09463 -0.00133 0.00048 -0.00386 -0.00338 2.09125 A29 2.11723 0.00103 -0.00040 0.00330 0.00290 2.12013 A30 2.07109 0.00029 -0.00002 0.00033 0.00030 2.07140 A31 2.11021 -0.00004 -0.00010 0.00019 0.00009 2.11029 A32 2.08439 0.00009 0.00008 0.00006 0.00014 2.08453 A33 2.08855 -0.00004 0.00002 -0.00023 -0.00021 2.08834 A34 2.09308 0.00000 0.00005 -0.00007 -0.00002 2.09307 A35 2.09242 -0.00014 -0.00003 -0.00039 -0.00042 2.09200 A36 2.09768 0.00014 -0.00002 0.00046 0.00043 2.09811 A37 2.08929 -0.00011 -0.00004 -0.00015 -0.00019 2.08910 A38 2.09718 0.00011 0.00004 0.00022 0.00026 2.09744 A39 2.09671 0.00000 0.00000 -0.00008 -0.00007 2.09664 A40 2.09853 0.00003 -0.00027 0.00064 0.00037 2.09890 A41 2.09482 0.00009 0.00012 0.00001 0.00013 2.09494 A42 2.08981 -0.00011 0.00015 -0.00064 -0.00049 2.08931 A43 2.10412 -0.00016 0.00038 -0.00092 -0.00053 2.10359 A44 2.09342 0.00036 0.00029 0.00070 0.00099 2.09441 A45 2.08541 -0.00020 -0.00065 0.00017 -0.00048 2.08493 A46 1.86967 0.00107 0.00116 0.00126 0.00242 1.87209 D1 2.78447 -0.00031 -0.01301 -0.00725 -0.02027 2.76420 D2 -0.38747 -0.00039 -0.02211 -0.00258 -0.02471 -0.41218 D3 -1.30140 0.00012 -0.01175 -0.00261 -0.01435 -1.31575 D4 1.80984 0.00004 -0.02084 0.00206 -0.01879 1.79105 D5 0.65755 0.00011 -0.01051 -0.00708 -0.01757 0.63998 D6 -2.51439 0.00003 -0.01960 -0.00241 -0.02201 -2.53640 D7 -2.10721 0.00030 0.01617 -0.02726 -0.01109 -2.11830 D8 1.05774 0.00045 0.01222 -0.01550 -0.00328 1.05446 D9 2.03712 -0.00069 0.01265 -0.03062 -0.01797 2.01915 D10 -1.08112 -0.00054 0.00870 -0.01886 -0.01016 -1.09128 D11 0.01424 0.00014 0.01267 -0.02399 -0.01132 0.00293 D12 -3.10399 0.00029 0.00872 -0.01223 -0.00351 -3.10750 D13 -1.14612 -0.00029 0.00932 -0.03292 -0.02361 -1.16973 D14 1.06621 0.00001 0.00904 -0.02589 -0.01684 1.04936 D15 3.13349 -0.00069 0.00921 -0.03262 -0.02340 3.11009 D16 0.26050 -0.00040 -0.01549 -0.00999 -0.02547 0.23504 D17 -2.89796 -0.00011 -0.01159 -0.00516 -0.01673 -2.91470 D18 -2.85078 -0.00033 -0.00634 -0.01473 -0.02108 -2.87186 D19 0.27393 -0.00003 -0.00244 -0.00990 -0.01234 0.26159 D20 3.13366 0.00026 0.00379 0.00259 0.00639 3.14006 D21 0.03433 0.00026 0.00378 0.00185 0.00564 0.03997 D22 0.00916 -0.00004 -0.00015 -0.00229 -0.00244 0.00672 D23 -3.09018 -0.00003 -0.00016 -0.00303 -0.00320 -3.09337 D24 3.13468 -0.00017 -0.00326 -0.00060 -0.00384 3.13083 D25 -0.00352 -0.00015 -0.00259 -0.00141 -0.00399 -0.00751 D26 -0.02320 0.00014 0.00051 0.00409 0.00460 -0.01860 D27 3.12178 0.00016 0.00119 0.00327 0.00446 3.12624 D28 0.01057 -0.00010 -0.00019 -0.00157 -0.00176 0.00881 D29 -3.12987 0.00000 -0.00063 0.00134 0.00070 -3.12916 D30 3.10994 -0.00009 -0.00020 -0.00075 -0.00095 3.10899 D31 -0.03050 0.00001 -0.00064 0.00216 0.00152 -0.02899 D32 -0.01651 0.00014 0.00018 0.00368 0.00385 -0.01265 D33 3.12952 0.00011 0.00002 0.00264 0.00266 3.13218 D34 3.12393 0.00004 0.00062 0.00076 0.00138 3.12531 D35 -0.01323 0.00001 0.00046 -0.00028 0.00019 -0.01305 D36 0.00250 -0.00004 0.00018 -0.00187 -0.00169 0.00080 D37 -3.13616 -0.00008 -0.00014 -0.00243 -0.00256 -3.13873 D38 3.13966 -0.00001 0.00034 -0.00084 -0.00050 3.13916 D39 0.00100 -0.00005 0.00002 -0.00139 -0.00137 -0.00037 D40 0.01744 -0.00010 -0.00053 -0.00202 -0.00255 0.01489 D41 -3.12765 -0.00012 -0.00122 -0.00118 -0.00239 -3.13004 D42 -3.12708 -0.00006 -0.00021 -0.00147 -0.00168 -3.12876 D43 0.01102 -0.00008 -0.00090 -0.00063 -0.00153 0.00949 D44 -3.11251 0.00001 -0.00260 0.00609 0.00349 -3.10903 D45 0.01991 0.00012 -0.00350 0.00990 0.00640 0.02631 D46 0.00634 -0.00013 0.00125 -0.00531 -0.00407 0.00227 D47 3.13876 -0.00002 0.00034 -0.00151 -0.00116 3.13760 D48 3.10858 -0.00008 0.00293 -0.00754 -0.00462 3.10396 D49 -0.05628 -0.00009 0.00406 -0.00975 -0.00570 -0.06198 D50 -0.00996 0.00009 -0.00097 0.00412 0.00315 -0.00681 D51 3.10836 0.00008 0.00016 0.00190 0.00207 3.11043 D52 0.00008 0.00009 -0.00066 0.00333 0.00267 0.00275 D53 3.13676 0.00008 -0.00082 0.00324 0.00241 3.13917 D54 -3.13233 -0.00001 0.00025 -0.00049 -0.00025 -3.13258 D55 0.00435 -0.00003 0.00008 -0.00058 -0.00050 0.00385 D56 -0.00299 -0.00002 -0.00023 -0.00005 -0.00028 -0.00327 D57 3.14011 -0.00004 0.00022 -0.00112 -0.00090 3.13921 D58 -3.13965 -0.00001 -0.00006 0.00005 -0.00002 -3.13967 D59 0.00344 -0.00002 0.00039 -0.00103 -0.00064 0.00280 D60 -0.00064 -0.00002 0.00051 -0.00113 -0.00062 -0.00126 D61 -3.13371 -0.00002 0.00036 -0.00118 -0.00082 -3.13453 D62 3.13945 0.00000 0.00005 -0.00005 0.00000 3.13946 D63 0.00638 -0.00001 -0.00010 -0.00010 -0.00020 0.00618 D64 0.00721 -0.00002 0.00010 -0.00094 -0.00084 0.00637 D65 -3.11122 -0.00001 -0.00104 0.00125 0.00021 -3.11101 D66 3.14030 -0.00001 0.00025 -0.00089 -0.00064 3.13966 D67 0.02187 -0.00001 -0.00089 0.00130 0.00041 0.02229 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.140464 0.001800 NO RMS Displacement 0.029779 0.001200 NO Predicted change in Energy=-6.300561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003473 0.057803 0.004138 2 6 0 0.066453 0.449613 1.504025 3 6 0 1.352122 0.209066 2.231714 4 6 0 2.556730 -0.087595 1.573034 5 6 0 3.722452 -0.299785 2.308344 6 6 0 3.695071 -0.228696 3.702489 7 6 0 2.500490 0.070719 4.364565 8 6 0 1.338722 0.296871 3.633406 9 1 0 0.403022 0.541166 4.125935 10 1 0 2.478911 0.128864 5.449431 11 1 0 4.603546 -0.403252 4.272944 12 1 0 4.653452 -0.517435 1.792192 13 1 0 2.590397 -0.114090 0.489081 14 8 0 -0.883950 0.972078 2.065772 15 6 0 -1.404355 -0.161787 -0.526684 16 6 0 -1.752102 -1.397895 -1.081933 17 6 0 -3.025216 -1.612833 -1.613155 18 6 0 -3.968160 -0.585704 -1.597063 19 6 0 -3.632966 0.652984 -1.044685 20 6 0 -2.363279 0.863051 -0.510284 21 1 0 -2.126102 1.820816 -0.058840 22 1 0 -4.365776 1.455213 -1.023350 23 1 0 -4.959683 -0.747858 -2.011480 24 1 0 -3.276407 -2.579155 -2.042364 25 1 0 -1.017134 -2.199634 -1.104398 26 8 0 0.725916 1.060735 -0.724312 27 1 0 0.229569 1.891318 -0.646496 28 1 0 0.574898 -0.858660 -0.141019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551794 0.000000 3 C 2.612014 1.496777 0.000000 4 C 3.006196 2.548497 1.404616 0.000000 5 C 4.395424 3.817703 2.425544 1.394493 0.000000 6 C 5.238235 4.296536 2.800754 2.418741 1.396224 7 C 5.028252 3.775021 2.426301 2.796581 2.420435 8 C 3.876884 2.485209 1.404503 2.424148 2.791766 9 H 4.169902 2.645009 2.144564 3.398691 3.876783 10 H 5.984856 4.635630 3.410247 3.883215 3.405372 11 H 6.297611 5.383262 3.887584 3.402735 2.155617 12 H 5.021452 4.696678 3.408777 2.151519 1.086530 13 H 2.644405 2.778159 2.162065 1.084799 2.150755 14 O 2.421048 1.221391 2.368490 3.633728 4.784915 15 C 1.514088 2.580865 3.917201 4.483806 5.860083 16 C 2.521172 3.661640 4.816512 5.227980 6.532271 17 C 3.812819 4.850660 6.104377 6.605776 7.914118 18 C 4.323967 5.192950 6.602772 7.271301 8.630149 19 C 3.824590 4.496997 5.981886 6.761157 8.139579 20 C 2.545926 3.183075 4.663739 5.426825 6.806832 21 H 2.760024 3.021595 4.465693 5.313564 6.656281 22 H 4.694484 5.200338 6.696469 7.552653 8.921863 23 H 5.410714 6.249380 7.665461 8.353512 9.707786 24 H 4.674807 5.738033 6.889500 7.300991 8.550334 25 H 2.711528 3.872537 4.748143 4.939824 6.141654 26 O 1.438236 2.402884 3.139358 3.154099 4.475181 27 H 1.959441 2.594197 3.517697 3.775988 5.072695 28 H 1.093384 2.162468 2.715507 2.731333 4.027259 6 7 8 9 10 6 C 0.000000 7 C 1.398220 0.000000 8 C 2.415239 1.391202 0.000000 9 H 3.407284 2.162785 1.085264 0.000000 10 H 2.158403 1.086638 2.150861 2.496187 0.000000 11 H 1.086837 2.157751 3.399744 4.307893 2.486231 12 H 2.156641 3.405624 3.878222 4.963180 4.303688 13 H 3.399916 3.880929 3.409158 4.294261 4.967547 14 O 5.008806 4.189431 2.802437 2.467033 4.844481 15 C 6.625295 6.263081 5.004117 5.040597 7.132895 16 C 7.343665 7.064396 5.887261 5.960403 7.930396 17 C 8.679525 8.312695 7.086418 7.023509 9.121899 18 C 9.324045 8.821299 7.503315 7.289017 9.577495 19 C 8.775713 8.198676 6.835864 6.560260 8.933268 20 C 7.459422 6.931680 5.585297 5.408378 7.713886 21 H 7.227319 6.635864 5.287730 5.054336 7.376306 22 H 9.494544 8.836971 7.454424 7.077574 9.513456 23 H 10.383821 9.847750 8.522095 8.251548 10.571968 24 H 9.334319 9.024583 7.860363 7.830869 9.827719 25 H 7.013960 6.887506 5.850589 6.073320 7.784402 26 O 5.484075 5.479591 4.466400 4.888672 6.485097 27 H 5.951288 5.795031 4.700004 4.962770 6.732467 28 H 4.990480 4.987177 4.020568 4.493991 5.987788 11 12 13 14 15 11 H 0.000000 12 H 2.483880 0.000000 13 H 4.295812 2.473253 0.000000 14 O 6.072541 5.740760 3.966964 0.000000 15 C 7.693479 6.496206 4.122147 2.877030 0.000000 16 C 8.370082 7.075798 4.793072 4.034663 1.398997 17 C 9.711192 8.471022 6.180674 4.980089 2.431695 18 C 10.390593 9.264119 6.898484 5.035414 2.810429 19 C 9.860677 8.836429 6.455315 4.163394 2.428761 20 C 8.545142 7.512766 5.147081 2.972603 1.403601 21 H 8.306563 7.406489 5.127322 2.603319 2.161136 22 H 10.580802 9.652207 7.289616 4.679659 3.410481 23 H 11.448497 10.340859 7.978607 6.016125 3.897237 24 H 10.330118 9.046390 6.848660 5.933961 3.412556 25 H 7.983411 6.586014 4.461273 4.486366 2.153257 26 O 6.492445 4.924323 2.515716 3.222437 2.464076 27 H 6.971199 5.596430 3.299197 3.072674 2.626652 28 H 5.993369 4.526405 2.239117 3.217106 2.133498 16 17 18 19 20 16 C 0.000000 17 C 1.396143 0.000000 18 C 2.415767 1.394416 0.000000 19 C 2.783009 2.413802 1.397077 0.000000 20 C 2.410849 2.790069 2.419839 1.393491 0.000000 21 H 3.398043 3.874821 3.398624 2.146244 1.085066 22 H 3.869748 3.399688 2.156985 1.086756 2.150323 23 H 3.402232 2.156156 1.086809 2.158061 3.404399 24 H 2.154370 1.086783 2.156540 3.401356 3.876836 25 H 1.087873 2.153035 3.399418 3.870861 3.397810 26 O 3.509035 4.691375 5.050427 4.389619 3.102904 27 H 3.864653 4.879254 4.965898 4.075685 2.792624 28 H 2.567299 3.961916 4.778488 4.561557 3.425424 21 22 23 24 25 21 H 0.000000 22 H 2.465784 0.000000 23 H 4.294190 2.486493 0.000000 24 H 4.961584 4.301307 2.487574 0.000000 25 H 4.299653 4.957608 4.298155 2.475506 0.000000 26 O 3.025654 5.115699 6.103593 5.568182 3.716544 27 H 2.428888 4.631351 5.979696 5.850252 4.301143 28 H 3.805489 5.526552 5.843157 4.626853 2.293660 26 27 28 26 O 0.000000 27 H 0.970712 0.000000 28 H 2.011745 2.817292 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 0.479651 -0.644396 0.331049 2 6 0 -0.507259 0.544442 0.187042 3 6 0 -1.956865 0.231028 -0.014840 4 6 0 -2.495956 -1.049260 0.192985 5 6 0 -3.856552 -1.277095 -0.010686 6 6 0 -4.686621 -0.236489 -0.432073 7 6 0 -4.157670 1.041580 -0.636451 8 6 0 -2.803403 1.275708 -0.420606 9 1 0 -2.373691 2.262083 -0.562768 10 1 0 -4.803516 1.852626 -0.961827 11 1 0 -5.744948 -0.419578 -0.598317 12 1 0 -4.269448 -2.266990 0.163017 13 1 0 -1.861763 -1.853908 0.549538 14 8 0 -0.121396 1.700127 0.272473 15 6 0 1.922848 -0.308497 0.019891 16 6 0 2.595604 -1.001016 -0.992537 17 6 0 3.937615 -0.736800 -1.272553 18 6 0 4.625335 0.226728 -0.535633 19 6 0 3.964145 0.925426 0.477517 20 6 0 2.623148 0.663495 0.751264 21 1 0 2.114523 1.233745 1.521643 22 1 0 4.493043 1.682143 1.050827 23 1 0 5.670686 0.434109 -0.748678 24 1 0 4.444222 -1.286549 -2.061363 25 1 0 2.065661 -1.759582 -1.564556 26 8 0 0.296943 -1.181587 1.652625 27 1 0 0.602807 -0.508729 2.281904 28 1 0 0.153923 -1.446811 -0.336424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5440983 0.2532657 0.2422754 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 985.9469827005 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= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.016104 -0.000534 -0.000269 Ang= 1.85 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) = -691.146104003 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000700307 -0.000084338 0.000550649 2 6 -0.000021592 -0.000825501 -0.000331373 3 6 0.000504380 0.000469614 -0.000402647 4 6 -0.000312466 -0.000144209 0.000141922 5 6 -0.000112730 -0.000087327 -0.000202962 6 6 -0.000037122 -0.000040294 0.000126101 7 6 0.000133414 -0.000030639 0.000072913 8 6 -0.000096750 0.000093671 -0.000184020 9 1 0.000005828 -0.000092437 0.000033300 10 1 -0.000001049 0.000027703 0.000002856 11 1 0.000028767 0.000049416 0.000017404 12 1 -0.000010748 -0.000032942 -0.000012777 13 1 0.000320041 0.000163031 0.000270835 14 8 -0.000376734 0.000049908 -0.000024079 15 6 -0.000013847 0.000906598 0.000717096 16 6 0.000239752 -0.000092815 -0.000190160 17 6 0.000173675 -0.000066282 0.000115188 18 6 -0.000196748 0.000052315 -0.000078886 19 6 -0.000066447 -0.000086431 -0.000017984 20 6 0.000342035 -0.000580818 -0.000152341 21 1 -0.000055219 0.000323820 0.000162371 22 1 0.000034849 0.000038566 0.000027643 23 1 0.000012128 0.000026292 0.000005438 24 1 0.000080010 -0.000009299 0.000030067 25 1 -0.000019775 -0.000052189 0.000005084 26 8 0.000647549 -0.000354497 0.000195044 27 1 -0.000273511 0.000350293 -0.000388145 28 1 -0.000227385 0.000028792 -0.000488537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906598 RMS 0.000273486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775625 RMS 0.000196830 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.93D-05 DEPred=-6.30D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 1.3403D+00 2.4155D-01 Trust test= 1.42D+00 RLast= 8.05D-02 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00363 0.00795 0.01034 0.01544 Eigenvalues --- 0.01676 0.02016 0.02093 0.02102 0.02116 Eigenvalues --- 0.02125 0.02132 0.02135 0.02138 0.02141 Eigenvalues --- 0.02144 0.02148 0.02149 0.02154 0.02155 Eigenvalues --- 0.02166 0.02188 0.03831 0.05554 0.07092 Eigenvalues --- 0.09139 0.15494 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16085 0.16466 0.18589 0.21913 0.21958 Eigenvalues --- 0.22000 0.22012 0.22316 0.23432 0.23723 Eigenvalues --- 0.24550 0.25126 0.25579 0.27818 0.28409 Eigenvalues --- 0.31811 0.33583 0.34172 0.35027 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35358 0.35392 0.36448 0.40665 0.41534 Eigenvalues --- 0.41933 0.41965 0.42468 0.45239 0.45600 Eigenvalues --- 0.45922 0.46076 0.46254 0.46360 0.46757 Eigenvalues --- 0.46912 0.53611 0.96148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.37581936D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59994 -0.40763 -0.54140 0.34910 Iteration 1 RMS(Cart)= 0.02293477 RMS(Int)= 0.00013076 Iteration 2 RMS(Cart)= 0.00026460 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93247 -0.00057 -0.00054 -0.00254 -0.00308 2.92939 R2 2.86121 -0.00078 -0.00149 -0.00109 -0.00258 2.85863 R3 2.71787 0.00029 0.00121 0.00111 0.00232 2.72019 R4 2.06620 -0.00008 -0.00037 0.00033 -0.00004 2.06615 R5 2.82850 0.00023 0.00051 0.00109 0.00161 2.83011 R6 2.30809 0.00030 -0.00001 0.00029 0.00028 2.30838 R7 2.65434 -0.00013 -0.00047 0.00021 -0.00025 2.65409 R8 2.65413 0.00000 -0.00024 0.00022 -0.00002 2.65411 R9 2.63521 -0.00008 -0.00013 0.00000 -0.00012 2.63509 R10 2.04997 -0.00027 -0.00068 -0.00031 -0.00099 2.04899 R11 2.63848 0.00007 0.00024 -0.00002 0.00021 2.63869 R12 2.05324 0.00000 -0.00004 0.00005 0.00001 2.05326 R13 2.64225 -0.00012 -0.00035 -0.00002 -0.00037 2.64188 R14 2.05383 0.00003 0.00008 0.00003 0.00011 2.05394 R15 2.62899 0.00010 0.00020 0.00016 0.00036 2.62935 R16 2.05345 0.00000 0.00004 -0.00002 0.00002 2.05347 R17 2.05085 -0.00001 0.00015 -0.00020 -0.00005 2.05081 R18 2.64372 0.00005 -0.00018 0.00039 0.00021 2.64393 R19 2.65242 -0.00037 -0.00013 -0.00041 -0.00053 2.65189 R20 2.63833 -0.00016 -0.00035 -0.00010 -0.00044 2.63788 R21 2.05578 0.00002 0.00013 -0.00007 0.00006 2.05584 R22 2.63506 0.00016 0.00030 0.00006 0.00035 2.63542 R23 2.05372 -0.00002 -0.00009 0.00002 -0.00007 2.05365 R24 2.64009 0.00005 0.00018 -0.00018 0.00000 2.64009 R25 2.05377 -0.00002 0.00000 -0.00008 -0.00009 2.05369 R26 2.63332 0.00010 0.00002 0.00031 0.00033 2.63365 R27 2.05367 0.00001 0.00002 0.00004 0.00006 2.05373 R28 2.05048 0.00034 0.00047 0.00045 0.00092 2.05140 R29 1.83438 0.00040 0.00080 -0.00002 0.00077 1.83515 A1 2.00113 -0.00050 0.00089 -0.00057 0.00033 2.00146 A2 1.86568 0.00029 0.00139 0.00131 0.00268 1.86836 A3 1.89243 0.00037 0.00187 0.00079 0.00270 1.89513 A4 1.97446 0.00026 0.00247 -0.00158 0.00085 1.97531 A5 1.89791 -0.00008 -0.00352 0.00065 -0.00285 1.89507 A6 1.82244 -0.00031 -0.00346 -0.00053 -0.00399 1.81845 A7 2.05786 0.00057 0.00139 0.00079 0.00215 2.06001 A8 2.11470 -0.00053 0.00033 -0.00206 -0.00176 2.11295 A9 2.11009 -0.00004 -0.00149 0.00123 -0.00029 2.10980 A10 2.14433 0.00065 0.00214 0.00162 0.00376 2.14809 A11 2.05664 -0.00049 -0.00185 -0.00088 -0.00273 2.05391 A12 2.08218 -0.00016 -0.00030 -0.00071 -0.00100 2.08118 A13 2.09645 0.00009 0.00005 0.00038 0.00043 2.09688 A14 2.09480 0.00025 0.00163 0.00038 0.00201 2.09680 A15 2.09119 -0.00034 -0.00165 -0.00081 -0.00246 2.08873 A16 2.09713 0.00007 0.00030 0.00015 0.00045 2.09758 A17 2.09010 -0.00005 -0.00026 -0.00006 -0.00033 2.08977 A18 2.09595 -0.00002 -0.00004 -0.00008 -0.00012 2.09582 A19 2.09493 -0.00009 -0.00027 -0.00030 -0.00057 2.09436 A20 2.09385 0.00005 0.00041 0.00004 0.00045 2.09429 A21 2.09440 0.00003 -0.00013 0.00025 0.00012 2.09452 A22 2.09372 -0.00004 -0.00021 0.00009 -0.00012 2.09360 A23 2.09574 0.00003 0.00006 0.00009 0.00014 2.09589 A24 2.09373 0.00001 0.00015 -0.00018 -0.00003 2.09370 A25 2.10177 0.00013 0.00050 0.00037 0.00087 2.10264 A26 2.06601 -0.00003 0.00011 -0.00013 -0.00002 2.06600 A27 2.11539 -0.00010 -0.00061 -0.00025 -0.00086 2.11453 A28 2.09125 -0.00068 -0.00303 -0.00143 -0.00446 2.08679 A29 2.12013 0.00054 0.00243 0.00183 0.00425 2.12438 A30 2.07140 0.00014 0.00046 -0.00033 0.00013 2.07153 A31 2.11029 -0.00002 -0.00010 0.00035 0.00025 2.11054 A32 2.08453 0.00005 0.00028 -0.00007 0.00021 2.08474 A33 2.08834 -0.00004 -0.00015 -0.00029 -0.00045 2.08789 A34 2.09307 0.00000 0.00006 -0.00002 0.00003 2.09310 A35 2.09200 -0.00008 -0.00044 -0.00022 -0.00066 2.09134 A36 2.09811 0.00008 0.00038 0.00025 0.00063 2.09874 A37 2.08910 -0.00010 -0.00021 -0.00040 -0.00061 2.08850 A38 2.09744 0.00008 0.00025 0.00029 0.00055 2.09799 A39 2.09664 0.00003 -0.00004 0.00010 0.00006 2.09670 A40 2.09890 0.00005 0.00023 0.00049 0.00072 2.09962 A41 2.09494 0.00004 0.00019 -0.00008 0.00011 2.09505 A42 2.08931 -0.00009 -0.00042 -0.00040 -0.00082 2.08849 A43 2.10359 -0.00007 -0.00042 -0.00011 -0.00052 2.10306 A44 2.09441 0.00016 0.00097 0.00000 0.00097 2.09538 A45 2.08493 -0.00009 -0.00057 0.00007 -0.00050 2.08443 A46 1.87209 0.00036 0.00293 -0.00138 0.00155 1.87364 D1 2.76420 0.00003 0.01823 0.01166 0.02988 2.79408 D2 -0.41218 -0.00005 0.02294 0.01058 0.03351 -0.37867 D3 -1.31575 0.00025 0.02312 0.01023 0.03336 -1.28239 D4 1.79105 0.00016 0.02782 0.00915 0.03699 1.82805 D5 0.63998 0.00020 0.02072 0.01061 0.03132 0.67129 D6 -2.53640 0.00012 0.02542 0.00953 0.03495 -2.50145 D7 -2.11830 0.00000 0.00518 -0.02364 -0.01843 -2.13673 D8 1.05446 0.00002 0.01107 -0.02651 -0.01542 1.03903 D9 2.01915 -0.00021 0.00061 -0.02367 -0.02306 1.99609 D10 -1.09128 -0.00019 0.00650 -0.02655 -0.02006 -1.11134 D11 0.00293 0.00008 0.00569 -0.02252 -0.01684 -0.01391 D12 -3.10750 0.00010 0.01158 -0.02539 -0.01384 -3.12134 D13 -1.16973 -0.00001 -0.01351 -0.02322 -0.03669 -1.20642 D14 1.04936 -0.00025 -0.00951 -0.02406 -0.03360 1.01576 D15 3.11009 -0.00041 -0.01463 -0.02442 -0.03905 3.07104 D16 0.23504 -0.00010 -0.01758 -0.00667 -0.02425 0.21078 D17 -2.91470 -0.00002 -0.01153 -0.00315 -0.01468 -2.92938 D18 -2.87186 0.00000 -0.02233 -0.00552 -0.02785 -2.89971 D19 0.26159 0.00008 -0.01628 -0.00200 -0.01828 0.24331 D20 3.14006 0.00011 0.00463 0.00443 0.00906 -3.13407 D21 0.03997 0.00016 0.00396 0.00585 0.00981 0.04978 D22 0.00672 0.00003 -0.00151 0.00086 -0.00065 0.00607 D23 -3.09337 0.00008 -0.00217 0.00228 0.00011 -3.09326 D24 3.13083 -0.00007 -0.00169 -0.00452 -0.00621 3.12462 D25 -0.00751 -0.00003 -0.00213 -0.00229 -0.00442 -0.01193 D26 -0.01860 0.00001 0.00413 -0.00112 0.00300 -0.01560 D27 3.12624 0.00005 0.00369 0.00111 0.00480 3.13104 D28 0.00881 -0.00005 -0.00227 0.00035 -0.00192 0.00689 D29 -3.12916 -0.00002 0.00004 -0.00061 -0.00057 -3.12973 D30 3.10899 -0.00009 -0.00153 -0.00104 -0.00257 3.10642 D31 -0.02899 -0.00005 0.00079 -0.00201 -0.00122 -0.03021 D32 -0.01265 0.00003 0.00347 -0.00131 0.00216 -0.01050 D33 3.13218 0.00005 0.00283 0.00001 0.00284 3.13501 D34 3.12531 -0.00001 0.00115 -0.00034 0.00080 3.12611 D35 -0.01305 0.00002 0.00050 0.00098 0.00148 -0.01156 D36 0.00080 0.00002 -0.00085 0.00105 0.00020 0.00100 D37 -3.13873 0.00000 -0.00153 0.00049 -0.00103 -3.13976 D38 3.13916 -0.00001 -0.00021 -0.00027 -0.00048 3.13868 D39 -0.00037 -0.00002 -0.00088 -0.00083 -0.00171 -0.00208 D40 0.01489 -0.00004 -0.00296 0.00017 -0.00278 0.01211 D41 -3.13004 -0.00007 -0.00251 -0.00212 -0.00463 -3.13467 D42 -3.12876 -0.00002 -0.00229 0.00073 -0.00155 -3.13032 D43 0.00949 -0.00006 -0.00183 -0.00156 -0.00340 0.00609 D44 -3.10903 -0.00002 0.00078 0.00117 0.00191 -3.10711 D45 0.02631 0.00002 0.00423 -0.00045 0.00376 0.03007 D46 0.00227 -0.00003 -0.00493 0.00400 -0.00093 0.00134 D47 3.13760 0.00001 -0.00147 0.00239 0.00093 3.13853 D48 3.10396 -0.00002 -0.00223 -0.00029 -0.00255 3.10141 D49 -0.06198 -0.00004 -0.00229 -0.00243 -0.00475 -0.06673 D50 -0.00681 0.00002 0.00362 -0.00312 0.00051 -0.00630 D51 3.11043 -0.00001 0.00356 -0.00526 -0.00169 3.10874 D52 0.00275 0.00003 0.00319 -0.00178 0.00141 0.00415 D53 3.13917 0.00003 0.00271 -0.00165 0.00106 3.14023 D54 -3.13258 -0.00001 -0.00027 -0.00017 -0.00045 -3.13302 D55 0.00385 -0.00002 -0.00076 -0.00003 -0.00079 0.00306 D56 -0.00327 -0.00002 -0.00007 -0.00138 -0.00145 -0.00471 D57 3.13921 -0.00001 -0.00128 0.00093 -0.00034 3.13886 D58 -3.13967 -0.00001 0.00041 -0.00151 -0.00110 -3.14077 D59 0.00280 0.00000 -0.00079 0.00079 0.00000 0.00281 D60 -0.00126 0.00000 -0.00121 0.00225 0.00104 -0.00022 D61 -3.13453 0.00000 -0.00137 0.00215 0.00077 -3.13376 D62 3.13946 0.00000 -0.00001 -0.00006 -0.00006 3.13939 D63 0.00618 0.00000 -0.00017 -0.00015 -0.00033 0.00586 D64 0.00637 0.00000 -0.00060 0.00003 -0.00058 0.00579 D65 -3.11101 0.00002 -0.00055 0.00216 0.00159 -3.10942 D66 3.13966 0.00000 -0.00043 0.00012 -0.00030 3.13936 D67 0.02229 0.00002 -0.00038 0.00225 0.00187 0.02415 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.091467 0.001800 NO RMS Displacement 0.022973 0.001200 NO Predicted change in Energy=-3.122759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009316 0.036251 0.011959 2 6 0 0.061611 0.423914 1.511193 3 6 0 1.354818 0.205406 2.234212 4 6 0 2.559144 -0.095062 1.577030 5 6 0 3.726891 -0.295658 2.312257 6 6 0 3.703164 -0.206994 3.705575 7 6 0 2.509045 0.095994 4.366444 8 6 0 1.344578 0.307827 3.634929 9 1 0 0.408455 0.550394 4.127453 10 1 0 2.489332 0.167029 5.450588 11 1 0 4.613888 -0.369956 4.275985 12 1 0 4.657221 -0.516842 1.796385 13 1 0 2.593451 -0.133400 0.493975 14 8 0 -0.897526 0.923676 2.079044 15 6 0 -1.409910 -0.167174 -0.522159 16 6 0 -1.757141 -1.393263 -1.099770 17 6 0 -3.028555 -1.598064 -1.638400 18 6 0 -3.970452 -0.570016 -1.609040 19 6 0 -3.635406 0.658442 -1.034189 20 6 0 -2.367276 0.858413 -0.491824 21 1 0 -2.131877 1.808208 -0.021821 22 1 0 -4.367076 1.461372 -1.001475 23 1 0 -4.960801 -0.723660 -2.029345 24 1 0 -3.278740 -2.557212 -2.083883 25 1 0 -1.023523 -2.195926 -1.132459 26 8 0 0.736125 1.029146 -0.716415 27 1 0 0.235429 1.859877 -0.668792 28 1 0 0.557597 -0.886801 -0.136445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550167 0.000000 3 C 2.613022 1.497627 0.000000 4 C 3.010595 2.551734 1.404482 0.000000 5 C 4.400089 3.820179 2.425672 1.394428 0.000000 6 C 5.242564 4.298170 2.801733 2.419093 1.396337 7 C 5.030632 3.774907 2.427061 2.796398 2.419963 8 C 3.877202 2.483895 1.404494 2.423311 2.790890 9 H 4.168474 2.642180 2.144524 3.398049 3.875920 10 H 5.986571 4.634506 3.410817 3.883042 3.405107 11 H 6.302455 5.384936 3.888626 3.403218 2.156040 12 H 5.026596 4.699574 3.408695 2.151265 1.086537 13 H 2.652455 2.784878 2.162735 1.084277 2.148759 14 O 2.418529 1.221540 2.369186 3.638463 4.788151 15 C 1.512721 2.578620 3.921749 4.490567 5.868317 16 C 2.516812 3.664304 4.832750 5.242224 6.551433 17 C 3.809261 4.853602 6.120750 6.619697 7.933473 18 C 4.322706 5.194351 6.612894 7.280951 8.642970 19 C 3.824928 4.494653 5.982477 6.764517 8.143244 20 C 2.547493 3.178106 4.659579 5.427605 6.806880 21 H 2.765183 3.012938 4.451484 5.308903 6.648258 22 H 4.695539 5.196450 6.692324 7.552729 8.920778 23 H 5.409398 6.251156 7.676466 8.363651 9.721558 24 H 4.669875 5.741918 6.909983 7.317470 8.574354 25 H 2.705720 3.876851 4.770469 4.958878 6.167943 26 O 1.439463 2.404894 3.125304 3.138015 4.457874 27 H 1.961871 2.616207 3.523881 3.776925 5.071814 28 H 1.093361 2.163027 2.729192 2.751189 4.048458 6 7 8 9 10 6 C 0.000000 7 C 1.398024 0.000000 8 C 2.415152 1.391392 0.000000 9 H 3.406864 2.162423 1.085239 0.000000 10 H 2.158322 1.086647 2.151024 2.495536 0.000000 11 H 1.086896 2.157697 3.399814 4.307525 2.486320 12 H 2.156673 3.405207 3.877362 4.962347 4.303560 13 H 3.398713 3.880176 3.408806 4.294642 4.966801 14 O 5.009028 4.185926 2.797691 2.457825 4.838453 15 C 6.634670 6.271037 5.009412 5.043833 7.140692 16 C 7.369770 7.092090 5.910308 5.982598 7.960794 17 C 8.706847 8.342242 7.110886 7.047977 9.155128 18 C 9.341375 8.839336 7.517935 7.303253 9.597415 19 C 8.778892 8.199846 6.835483 6.557976 8.933434 20 C 7.456775 6.925501 5.577732 5.397896 7.705642 21 H 7.211257 6.612618 5.263906 5.025123 7.348218 22 H 9.490445 8.829488 7.446469 7.066930 9.503409 23 H 10.402910 9.867956 8.538487 8.267907 10.594678 24 H 9.369543 9.063370 7.892295 7.863417 9.872203 25 H 7.050105 6.926028 5.882573 6.104057 7.826890 26 O 5.466750 5.463467 4.452495 4.878486 6.469073 27 H 5.952498 5.799502 4.707556 4.974802 6.737405 28 H 5.011770 5.005002 4.033576 4.502067 6.004756 11 12 13 14 15 11 H 0.000000 12 H 2.484325 0.000000 13 H 4.294383 2.470313 0.000000 14 O 6.072538 5.745451 3.977030 0.000000 15 C 7.703859 6.504460 4.130444 2.866836 0.000000 16 C 8.398567 7.092241 4.801556 4.026414 1.399106 17 C 9.741413 8.487517 6.188636 4.971906 2.431759 18 C 10.409824 9.275586 6.906383 5.027520 2.810688 19 C 9.864401 8.840877 6.462272 4.154342 2.428302 20 C 8.542690 7.514705 5.154057 2.962058 1.403318 21 H 8.289806 7.402945 5.134648 2.592230 2.161877 22 H 10.576534 9.652943 7.295794 4.670814 3.409801 23 H 11.469829 10.353035 7.986381 6.008559 3.897450 24 H 10.369455 9.066371 6.855863 5.925937 3.412300 25 H 8.022832 6.608200 4.470101 4.479011 2.153507 26 O 6.474457 4.907060 2.503241 3.239526 2.464626 27 H 6.970931 5.592687 3.299310 3.116193 2.614876 28 H 6.015826 4.547485 2.260474 3.209922 2.130193 16 17 18 19 20 16 C 0.000000 17 C 1.395907 0.000000 18 C 2.415747 1.394602 0.000000 19 C 2.782386 2.413537 1.397075 0.000000 20 C 2.410790 2.790378 2.420487 1.393665 0.000000 21 H 3.398797 3.875571 3.399349 2.146497 1.085553 22 H 3.869155 3.399627 2.157077 1.086788 2.150001 23 H 3.402339 2.156617 1.086763 2.158058 3.404893 24 H 2.153722 1.086744 2.157055 3.401397 3.877101 25 H 1.087902 2.152572 3.399279 3.870272 3.397804 26 O 3.497343 4.682425 5.050343 4.398714 3.116197 27 H 3.839141 4.852946 4.947512 4.069438 2.794337 28 H 2.557834 3.952499 4.772014 4.557960 3.424463 21 22 23 24 25 21 H 0.000000 22 H 2.464981 0.000000 23 H 4.294568 2.486642 0.000000 24 H 4.962286 4.301755 2.488818 0.000000 25 H 4.300587 4.957049 4.298154 2.474215 0.000000 26 O 3.052021 5.129400 6.103366 5.554375 3.697370 27 H 2.454664 4.631688 5.960417 5.819153 4.271942 28 H 3.809132 5.524002 5.836300 4.615222 2.281621 26 27 28 26 O 0.000000 27 H 0.971122 0.000000 28 H 2.009749 2.816279 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 0.481381 -0.645211 0.308814 2 6 0 -0.506357 0.540938 0.165842 3 6 0 -1.959772 0.228557 -0.015506 4 6 0 -2.498731 -1.053278 0.181954 5 6 0 -3.861104 -1.277702 -0.012992 6 6 0 -4.694698 -0.231470 -0.413338 7 6 0 -4.166191 1.048138 -0.607647 8 6 0 -2.809227 1.277787 -0.402994 9 1 0 -2.379599 2.264627 -0.541954 10 1 0 -4.813922 1.863744 -0.917540 11 1 0 -5.755069 -0.411223 -0.570327 12 1 0 -4.272988 -2.269453 0.152367 13 1 0 -1.864829 -1.863535 0.524457 14 8 0 -0.117012 1.696867 0.232160 15 6 0 1.925641 -0.303095 0.016586 16 6 0 2.612539 -1.002935 -0.981358 17 6 0 3.957311 -0.738852 -1.246695 18 6 0 4.634737 0.231047 -0.508248 19 6 0 3.959053 0.936855 0.490303 20 6 0 2.614845 0.675419 0.749259 21 1 0 2.095607 1.253005 1.507685 22 1 0 4.479038 1.699089 1.064519 23 1 0 5.682394 0.438549 -0.709281 24 1 0 4.473797 -1.294091 -2.025133 25 1 0 2.090982 -1.766164 -1.554936 26 8 0 0.285477 -1.201629 1.621854 27 1 0 0.612106 -0.550476 2.264031 28 1 0 0.168197 -1.443165 -0.369878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590665 0.2530554 0.2413367 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 985.9282748384 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= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001446 0.000480 -0.000247 Ang= -0.18 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) = -691.146159383 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000339193 0.000267614 -0.000144041 2 6 0.000015554 -0.000361221 0.000032890 3 6 -0.000007983 0.000116019 -0.000250919 4 6 -0.000105119 -0.000017742 0.000110318 5 6 -0.000019666 0.000034547 0.000002201 6 6 0.000027390 0.000000819 0.000013146 7 6 -0.000040685 0.000001221 0.000000045 8 6 0.000026943 0.000002045 0.000115344 9 1 -0.000000187 -0.000000800 -0.000037047 10 1 -0.000013204 0.000037894 -0.000002074 11 1 -0.000001847 -0.000018351 -0.000023981 12 1 -0.000013944 -0.000030254 -0.000018398 13 1 0.000011995 0.000086268 -0.000104942 14 8 -0.000041372 0.000034544 0.000257470 15 6 -0.000100072 0.000385705 0.000174048 16 6 -0.000082653 -0.000141211 -0.000163517 17 6 0.000055398 -0.000044558 -0.000029205 18 6 -0.000013238 0.000032280 0.000073085 19 6 -0.000094415 0.000028350 -0.000120129 20 6 0.000213879 -0.000161996 0.000043360 21 1 0.000005133 -0.000010572 -0.000014444 22 1 0.000011930 -0.000001555 0.000016239 23 1 -0.000000022 -0.000001540 0.000000392 24 1 -0.000007072 -0.000006608 -0.000008956 25 1 -0.000021994 0.000020260 -0.000013959 26 8 0.000009263 -0.000088186 0.000244038 27 1 -0.000164971 -0.000050023 -0.000211230 28 1 0.000011767 -0.000112949 0.000060267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385705 RMS 0.000112544 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 0.000349445 RMS 0.000078945 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.54D-05 DEPred=-3.12D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.3403D+00 3.6944D-01 Trust test= 1.77D+00 RLast= 1.23D-01 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00212 0.00804 0.00915 0.01546 Eigenvalues --- 0.01688 0.02002 0.02093 0.02102 0.02117 Eigenvalues --- 0.02125 0.02132 0.02133 0.02138 0.02142 Eigenvalues --- 0.02143 0.02149 0.02152 0.02154 0.02156 Eigenvalues --- 0.02165 0.02183 0.03797 0.05542 0.07315 Eigenvalues --- 0.09236 0.15450 0.15980 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.16085 0.16465 0.18382 0.21921 0.21996 Eigenvalues --- 0.22011 0.22018 0.22400 0.23439 0.23723 Eigenvalues --- 0.24867 0.25294 0.26380 0.28329 0.29545 Eigenvalues --- 0.31915 0.33507 0.34593 0.35029 0.35172 Eigenvalues --- 0.35173 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35331 0.35386 0.38424 0.41262 0.41633 Eigenvalues --- 0.41898 0.41986 0.43660 0.45280 0.45634 Eigenvalues --- 0.46006 0.46130 0.46319 0.46365 0.46911 Eigenvalues --- 0.48309 0.54232 0.96084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.35482953D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27595 0.00200 -0.12291 -0.34752 0.19248 Iteration 1 RMS(Cart)= 0.02621186 RMS(Int)= 0.00015180 Iteration 2 RMS(Cart)= 0.00030730 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92939 0.00006 -0.00121 0.00007 -0.00114 2.92825 R2 2.85863 0.00003 -0.00143 0.00042 -0.00101 2.85762 R3 2.72019 -0.00019 0.00138 0.00021 0.00158 2.72177 R4 2.06615 0.00010 -0.00029 0.00038 0.00010 2.06625 R5 2.83011 -0.00024 0.00064 -0.00012 0.00052 2.83062 R6 2.30838 0.00017 0.00007 0.00012 0.00019 2.30857 R7 2.65409 -0.00013 -0.00033 0.00001 -0.00032 2.65377 R8 2.65411 0.00005 -0.00017 0.00013 -0.00003 2.65408 R9 2.63509 -0.00003 -0.00011 0.00002 -0.00010 2.63499 R10 2.04899 0.00010 -0.00055 0.00017 -0.00038 2.04861 R11 2.63869 0.00003 0.00017 -0.00004 0.00013 2.63883 R12 2.05326 0.00000 -0.00002 0.00002 0.00000 2.05325 R13 2.64188 0.00004 -0.00027 0.00011 -0.00016 2.64172 R14 2.05394 -0.00001 0.00007 -0.00004 0.00002 2.05396 R15 2.62935 -0.00005 0.00020 -0.00015 0.00005 2.62940 R16 2.05347 0.00000 0.00002 0.00000 0.00002 2.05349 R17 2.05081 -0.00002 0.00007 -0.00009 -0.00002 2.05078 R18 2.64393 0.00022 0.00000 0.00064 0.00064 2.64457 R19 2.65189 -0.00021 -0.00001 -0.00023 -0.00024 2.65165 R20 2.63788 -0.00001 -0.00028 0.00001 -0.00028 2.63761 R21 2.05584 -0.00003 0.00007 -0.00013 -0.00005 2.05579 R22 2.63542 0.00005 0.00023 0.00001 0.00024 2.63566 R23 2.05365 0.00001 -0.00007 0.00005 -0.00002 2.05363 R24 2.64009 -0.00002 0.00009 -0.00017 -0.00008 2.64000 R25 2.05369 0.00000 -0.00002 -0.00002 -0.00004 2.05364 R26 2.63365 0.00008 0.00010 0.00013 0.00023 2.63388 R27 2.05373 -0.00001 0.00003 0.00000 0.00003 2.05376 R28 2.05140 -0.00001 0.00034 -0.00020 0.00015 2.05155 R29 1.83515 0.00002 0.00061 -0.00022 0.00038 1.83554 A1 2.00146 0.00004 0.00114 0.00116 0.00231 2.00377 A2 1.86836 0.00018 0.00039 0.00110 0.00148 1.86983 A3 1.89513 -0.00014 0.00191 -0.00194 -0.00001 1.89512 A4 1.97531 -0.00026 0.00137 -0.00256 -0.00122 1.97409 A5 1.89507 0.00013 -0.00244 0.00123 -0.00121 1.89386 A6 1.81845 0.00004 -0.00266 0.00096 -0.00170 1.81675 A7 2.06001 -0.00024 0.00106 -0.00095 0.00009 2.06010 A8 2.11295 0.00035 -0.00001 0.00139 0.00135 2.11430 A9 2.10980 -0.00011 -0.00085 -0.00044 -0.00131 2.10849 A10 2.14809 -0.00005 0.00183 0.00041 0.00224 2.15033 A11 2.05391 0.00000 -0.00146 -0.00033 -0.00180 2.05211 A12 2.08118 0.00005 -0.00037 -0.00008 -0.00045 2.08073 A13 2.09688 -0.00002 0.00016 -0.00002 0.00015 2.09703 A14 2.09680 0.00000 0.00136 -0.00016 0.00120 2.09800 A15 2.08873 0.00002 -0.00152 0.00017 -0.00135 2.08737 A16 2.09758 0.00001 0.00021 0.00007 0.00028 2.09786 A17 2.08977 -0.00003 -0.00018 -0.00013 -0.00032 2.08946 A18 2.09582 0.00001 -0.00003 0.00007 0.00003 2.09586 A19 2.09436 -0.00001 -0.00026 -0.00004 -0.00030 2.09406 A20 2.09429 -0.00002 0.00031 -0.00013 0.00017 2.09447 A21 2.09452 0.00002 -0.00005 0.00018 0.00013 2.09465 A22 2.09360 -0.00003 -0.00012 -0.00002 -0.00014 2.09346 A23 2.09589 0.00004 0.00005 0.00018 0.00022 2.09611 A24 2.09370 -0.00001 0.00007 -0.00015 -0.00008 2.09362 A25 2.10264 -0.00001 0.00042 0.00009 0.00051 2.10315 A26 2.06600 -0.00003 0.00008 -0.00032 -0.00024 2.06576 A27 2.11453 0.00004 -0.00050 0.00023 -0.00027 2.11426 A28 2.08679 0.00019 -0.00272 0.00084 -0.00190 2.08489 A29 2.12438 -0.00016 0.00237 -0.00046 0.00189 2.12627 A30 2.07153 -0.00003 0.00025 -0.00045 -0.00021 2.07131 A31 2.11054 -0.00001 0.00005 0.00027 0.00032 2.11086 A32 2.08474 0.00001 0.00016 -0.00009 0.00007 2.08481 A33 2.08789 -0.00001 -0.00020 -0.00018 -0.00038 2.08751 A34 2.09310 -0.00002 0.00002 -0.00016 -0.00014 2.09296 A35 2.09134 0.00002 -0.00037 0.00019 -0.00019 2.09115 A36 2.09874 0.00000 0.00035 -0.00003 0.00032 2.09906 A37 2.08850 0.00001 -0.00025 0.00005 -0.00020 2.08830 A38 2.09799 0.00000 0.00025 0.00001 0.00027 2.09826 A39 2.09670 -0.00001 0.00000 -0.00006 -0.00006 2.09663 A40 2.09962 -0.00001 0.00037 0.00004 0.00041 2.10002 A41 2.09505 0.00003 0.00009 0.00007 0.00016 2.09521 A42 2.08849 -0.00001 -0.00045 -0.00012 -0.00057 2.08792 A43 2.10306 0.00006 -0.00043 0.00024 -0.00018 2.10289 A44 2.09538 -0.00004 0.00064 -0.00032 0.00032 2.09570 A45 2.08443 -0.00002 -0.00024 0.00009 -0.00015 2.08428 A46 1.87364 -0.00004 0.00147 -0.00147 0.00000 1.87364 D1 2.79408 0.00021 0.01891 0.01218 0.03108 2.82516 D2 -0.37867 0.00013 0.02403 0.01233 0.03636 -0.34231 D3 -1.28239 0.00005 0.02180 0.01052 0.03233 -1.25006 D4 1.82805 -0.00004 0.02692 0.01067 0.03761 1.86565 D5 0.67129 0.00011 0.01984 0.01125 0.03108 0.70238 D6 -2.50145 0.00003 0.02496 0.01140 0.03636 -2.46509 D7 -2.13673 0.00002 -0.00682 -0.01352 -0.02033 -2.15706 D8 1.03903 0.00006 -0.00237 -0.01100 -0.01335 1.02568 D9 1.99609 -0.00005 -0.00937 -0.01384 -0.02322 1.97287 D10 -1.11134 -0.00001 -0.00492 -0.01132 -0.01624 -1.12758 D11 -0.01391 -0.00003 -0.00534 -0.01433 -0.01967 -0.03359 D12 -3.12134 0.00001 -0.00089 -0.01180 -0.01270 -3.13404 D13 -1.20642 -0.00019 -0.01859 -0.02145 -0.04002 -1.24644 D14 1.01576 -0.00017 -0.01582 -0.02091 -0.03675 0.97902 D15 3.07104 -0.00012 -0.01971 -0.02015 -0.03986 3.03118 D16 0.21078 -0.00005 -0.01113 -0.00926 -0.02040 0.19038 D17 -2.92938 -0.00006 -0.00662 -0.00882 -0.01545 -2.94483 D18 -2.89971 0.00002 -0.01627 -0.00945 -0.02571 -2.92542 D19 0.24331 0.00001 -0.01177 -0.00901 -0.02076 0.22255 D20 -3.13407 0.00002 0.00373 0.00171 0.00544 -3.12863 D21 0.04978 0.00003 0.00364 0.00212 0.00576 0.05555 D22 0.00607 0.00003 -0.00084 0.00126 0.00042 0.00649 D23 -3.09326 0.00004 -0.00093 0.00167 0.00074 -3.09252 D24 3.12462 0.00000 -0.00175 -0.00107 -0.00281 3.12181 D25 -0.01193 -0.00001 -0.00160 -0.00126 -0.00286 -0.01478 D26 -0.01560 -0.00001 0.00258 -0.00065 0.00193 -0.01366 D27 3.13104 -0.00002 0.00273 -0.00084 0.00189 3.13292 D28 0.00689 -0.00002 -0.00150 -0.00070 -0.00220 0.00469 D29 -3.12973 -0.00003 0.00002 -0.00115 -0.00113 -3.13086 D30 3.10642 -0.00004 -0.00134 -0.00112 -0.00246 3.10396 D31 -0.03021 -0.00004 0.00018 -0.00157 -0.00139 -0.03159 D32 -0.01050 0.00000 0.00213 -0.00047 0.00165 -0.00884 D33 3.13501 0.00000 0.00205 -0.00026 0.00180 3.13681 D34 3.12611 0.00000 0.00060 -0.00002 0.00057 3.12668 D35 -0.01156 0.00000 0.00052 0.00019 0.00072 -0.01085 D36 0.00100 0.00003 -0.00039 0.00108 0.00069 0.00170 D37 -3.13976 0.00003 -0.00096 0.00097 0.00001 -3.13975 D38 3.13868 0.00002 -0.00031 0.00086 0.00055 3.13923 D39 -0.00208 0.00002 -0.00088 0.00075 -0.00014 -0.00222 D40 0.01211 -0.00002 -0.00197 -0.00052 -0.00249 0.00962 D41 -3.13467 -0.00001 -0.00212 -0.00033 -0.00244 -3.13711 D42 -3.13032 -0.00002 -0.00140 -0.00040 -0.00180 -3.13212 D43 0.00609 -0.00001 -0.00155 -0.00021 -0.00176 0.00434 D44 -3.10711 0.00002 0.00153 0.00284 0.00434 -3.10278 D45 0.03007 0.00003 0.00381 0.00197 0.00576 0.03583 D46 0.00134 -0.00002 -0.00276 0.00039 -0.00237 -0.00103 D47 3.13853 -0.00002 -0.00049 -0.00048 -0.00095 3.13757 D48 3.10141 -0.00003 -0.00244 -0.00310 -0.00557 3.09584 D49 -0.06673 -0.00001 -0.00336 -0.00270 -0.00609 -0.07282 D50 -0.00630 0.00001 0.00200 -0.00062 0.00139 -0.00491 D51 3.10874 0.00003 0.00108 -0.00022 0.00086 3.10960 D52 0.00415 0.00001 0.00198 -0.00041 0.00156 0.00571 D53 3.14023 0.00001 0.00171 -0.00021 0.00150 -3.14145 D54 -3.13302 0.00001 -0.00030 0.00045 0.00013 -3.13289 D55 0.00306 0.00001 -0.00058 0.00066 0.00008 0.00313 D56 -0.00471 0.00002 -0.00038 0.00066 0.00028 -0.00443 D57 3.13886 0.00000 -0.00072 0.00037 -0.00035 3.13852 D58 -3.14077 0.00002 -0.00011 0.00045 0.00034 -3.14043 D59 0.00281 0.00000 -0.00044 0.00016 -0.00029 0.00252 D60 -0.00022 -0.00003 -0.00037 -0.00089 -0.00126 -0.00147 D61 -3.13376 -0.00001 -0.00048 -0.00002 -0.00051 -3.13426 D62 3.13939 -0.00001 -0.00003 -0.00060 -0.00063 3.13876 D63 0.00586 0.00001 -0.00015 0.00027 0.00012 0.00598 D64 0.00579 0.00002 -0.00046 0.00088 0.00041 0.00620 D65 -3.10942 0.00000 0.00045 0.00049 0.00093 -3.10849 D66 3.13936 0.00000 -0.00034 0.00001 -0.00033 3.13903 D67 0.02415 -0.00002 0.00057 -0.00038 0.00018 0.02433 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.100430 0.001800 NO RMS Displacement 0.026215 0.001200 NO Predicted change in Energy=-2.148200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017158 0.009785 0.025811 2 6 0 0.054628 0.394882 1.525042 3 6 0 1.355690 0.198518 2.240853 4 6 0 2.558641 -0.101570 1.581342 5 6 0 3.731139 -0.286771 2.312940 6 6 0 3.714520 -0.180448 3.705193 7 6 0 2.521914 0.122937 4.368433 8 6 0 1.352121 0.316648 3.640349 9 1 0 0.416553 0.556979 4.134995 10 1 0 2.507162 0.207826 5.451671 11 1 0 4.629416 -0.329816 4.272667 12 1 0 4.659959 -0.508806 1.794717 13 1 0 2.589416 -0.151588 0.498858 14 8 0 -0.911386 0.870531 2.102086 15 6 0 -1.416923 -0.177484 -0.514837 16 6 0 -1.765265 -1.391672 -1.117207 17 6 0 -3.033699 -1.581850 -1.667711 18 6 0 -3.971377 -0.550153 -1.627316 19 6 0 -3.634528 0.666919 -1.029852 20 6 0 -2.369598 0.851949 -0.474553 21 1 0 -2.133818 1.792625 0.013435 22 1 0 -4.362493 1.472843 -0.988731 23 1 0 -4.959459 -0.691889 -2.056978 24 1 0 -3.284694 -2.532326 -2.130949 25 1 0 -1.035097 -2.197030 -1.158757 26 8 0 0.742928 0.993325 -0.701776 27 1 0 0.235184 1.821235 -0.686494 28 1 0 0.539375 -0.919681 -0.122222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549563 0.000000 3 C 2.612804 1.497901 0.000000 4 C 3.011115 2.553373 1.404314 0.000000 5 C 4.400980 3.821278 2.425584 1.394377 0.000000 6 C 5.243992 4.298706 2.802139 2.419302 1.396406 7 C 5.031705 3.774431 2.427424 2.796360 2.419739 8 C 3.877366 2.482767 1.404477 2.422830 2.790315 9 H 4.168083 2.639909 2.144352 3.397553 3.875342 10 H 5.987601 4.633393 3.411059 3.883018 3.405053 11 H 6.304106 5.385472 3.889046 3.403445 2.156220 12 H 5.027264 4.700898 3.408451 2.151025 1.086536 13 H 2.654061 2.788698 2.163147 1.084076 2.147719 14 O 2.418976 1.221640 2.368647 3.641049 4.789242 15 C 1.512188 2.579568 3.927160 4.494978 5.874590 16 C 2.515244 3.672229 4.852385 5.257631 6.572455 17 C 3.807997 4.861986 6.141118 6.634896 7.955240 18 C 4.322292 5.199920 6.625774 7.289571 8.655850 19 C 3.825130 4.495705 5.984914 6.764928 8.144743 20 C 2.548251 3.175557 4.655983 5.424338 6.803366 21 H 2.767476 3.004652 4.436128 5.297685 6.633952 22 H 4.695932 5.195384 6.689674 7.548917 8.916510 23 H 5.408947 6.257236 7.690598 8.373032 9.735851 24 H 4.668055 5.752033 6.935657 7.337182 8.603056 25 H 2.703597 3.886937 4.797069 4.981370 6.198288 26 O 1.440301 2.406369 3.109062 3.115804 4.433572 27 H 1.962754 2.637797 3.529604 3.773421 5.065766 28 H 1.093411 2.162529 2.738771 2.765659 4.064228 6 7 8 9 10 6 C 0.000000 7 C 1.397940 0.000000 8 C 2.415002 1.391419 0.000000 9 H 3.406627 2.162274 1.085228 0.000000 10 H 2.158392 1.086660 2.151012 2.495233 0.000000 11 H 1.086909 2.157711 3.399765 4.307385 2.486579 12 H 2.156755 3.405047 3.876792 4.961782 4.303651 13 H 3.398128 3.879888 3.408681 4.294752 4.966518 14 O 5.007345 4.181241 2.792221 2.448358 4.831704 15 C 6.643821 6.281004 5.017702 5.051931 7.151652 16 C 7.399368 7.125040 5.938921 6.011921 7.997636 17 C 8.739021 8.378913 7.142493 7.081683 9.197265 18 C 9.361909 8.863683 7.539182 7.326930 9.625905 19 C 8.783347 8.206045 6.841062 6.564982 8.940988 20 C 7.453362 6.921912 5.574061 5.394217 7.701806 21 H 7.192019 6.590121 5.242592 5.001846 7.322888 22 H 9.487066 8.827033 7.444594 7.066163 9.501116 23 H 10.426030 9.895494 8.562285 8.294680 10.627310 24 H 9.411742 9.110932 7.932502 7.906017 9.927243 25 H 7.091084 6.970252 5.920203 6.141308 7.875830 26 O 5.443297 5.443288 4.436559 4.867369 6.449376 27 H 5.949741 5.802209 4.715177 4.987784 6.741071 28 H 5.027636 5.018316 4.043019 4.507717 6.017620 11 12 13 14 15 11 H 0.000000 12 H 2.484593 0.000000 13 H 4.293599 2.468603 0.000000 14 O 6.070645 5.747775 3.983803 0.000000 15 C 7.713728 6.509401 4.132675 2.863946 0.000000 16 C 8.430315 7.109307 4.807569 4.026229 1.399445 17 C 9.776452 8.504834 6.193472 4.972902 2.432145 18 C 10.432256 9.285040 6.908218 5.028949 2.811001 19 C 9.869293 8.840760 6.460990 4.155237 2.428174 20 C 8.539254 7.511052 5.152324 2.960709 1.403191 21 H 8.269651 7.390869 5.130745 2.589799 2.162022 22 H 10.572904 9.647754 7.292513 4.671838 3.409478 23 H 11.495304 10.363507 7.988100 6.010480 3.897740 24 H 10.415876 9.089719 6.862140 5.927108 3.412576 25 H 8.066818 6.633760 4.479801 4.478653 2.153831 26 O 6.449850 4.881804 2.482311 3.257833 2.463878 27 H 6.966316 5.582484 3.292339 3.161429 2.598807 28 H 6.032530 4.563188 2.275605 3.202672 2.128873 16 17 18 19 20 16 C 0.000000 17 C 1.395761 0.000000 18 C 2.415636 1.394729 0.000000 19 C 2.782009 2.413467 1.397030 0.000000 20 C 2.410822 2.790705 2.420836 1.393787 0.000000 21 H 3.399107 3.875967 3.399602 2.146577 1.085631 22 H 3.868792 3.399685 2.157145 1.086802 2.149772 23 H 3.402315 2.156875 1.086741 2.157959 3.405126 24 H 2.153469 1.086735 2.157357 3.401466 3.877418 25 H 1.087875 2.152183 3.399042 3.869866 3.397838 26 O 3.485947 4.671988 5.046149 4.401852 3.124010 27 H 3.809210 4.819686 4.919733 4.052778 2.787350 28 H 2.554239 3.948907 4.769564 4.556595 3.424169 21 22 23 24 25 21 H 0.000000 22 H 2.464466 0.000000 23 H 4.294609 2.486681 0.000000 24 H 4.962671 4.302057 2.489482 0.000000 25 H 4.300996 4.956656 4.298007 2.473513 0.000000 26 O 3.070191 5.135913 6.098667 5.540261 3.680838 27 H 2.470402 4.620753 5.931133 5.781824 4.240648 28 H 3.810638 5.522981 5.833725 4.610760 2.277057 26 27 28 26 O 0.000000 27 H 0.971325 0.000000 28 H 2.009206 2.814880 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 0.482043 -0.642151 0.281768 2 6 0 -0.507495 0.541718 0.138899 3 6 0 -1.963295 0.227159 -0.020495 4 6 0 -2.498454 -1.056590 0.173651 5 6 0 -3.862682 -1.281352 -0.007042 6 6 0 -4.702963 -0.232890 -0.387315 7 6 0 -4.178429 1.048863 -0.577601 8 6 0 -2.818913 1.277933 -0.389744 9 1 0 -2.391927 2.265987 -0.528135 10 1 0 -4.830874 1.866518 -0.871856 11 1 0 -5.765154 -0.412611 -0.531612 12 1 0 -4.270895 -2.275197 0.154803 13 1 0 -1.860917 -1.869210 0.502916 14 8 0 -0.118526 1.698970 0.182215 15 6 0 1.928709 -0.296301 0.009264 16 6 0 2.632852 -1.004925 -0.970776 17 6 0 3.981726 -0.742969 -1.215863 18 6 0 4.646971 0.232557 -0.473525 19 6 0 3.954766 0.945428 0.508495 20 6 0 2.606007 0.686899 0.746510 21 1 0 2.074484 1.270806 1.491582 22 1 0 4.465032 1.711722 1.086042 23 1 0 5.697896 0.438543 -0.658277 24 1 0 4.510711 -1.304241 -1.981462 25 1 0 2.121076 -1.772573 -1.547208 26 8 0 0.273810 -1.214052 1.587155 27 1 0 0.624404 -0.584528 2.238505 28 1 0 0.178842 -1.434842 -0.407623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5770912 0.2527053 0.2402595 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 985.8618838093 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 0.000530 -0.000491 Ang= -0.09 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) = -691.146182557 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000788058 0.000615203 -0.000427680 2 6 -0.000166016 -0.000332753 0.000403698 3 6 -0.000161926 0.000022784 -0.000182534 4 6 0.000113233 0.000000699 0.000030993 5 6 0.000041274 0.000108791 0.000131417 6 6 0.000063570 -0.000009546 -0.000062530 7 6 -0.000107730 -0.000008804 -0.000026166 8 6 0.000101853 -0.000002052 0.000284742 9 1 0.000006408 0.000010876 -0.000073993 10 1 -0.000006989 0.000024346 -0.000006159 11 1 -0.000002861 -0.000037668 -0.000030916 12 1 0.000001424 -0.000024842 -0.000007256 13 1 -0.000131934 0.000009541 -0.000195493 14 8 -0.000012865 0.000054408 -0.000011185 15 6 -0.000092438 0.000056955 -0.000319938 16 6 -0.000193770 -0.000099156 0.000035940 17 6 0.000006206 0.000024007 -0.000040881 18 6 0.000085655 0.000055703 0.000041592 19 6 -0.000150915 0.000066544 -0.000066681 20 6 0.000187426 -0.000065810 0.000143550 21 1 0.000054051 -0.000061705 0.000004427 22 1 -0.000008643 -0.000030691 0.000002971 23 1 -0.000008606 -0.000021530 0.000005200 24 1 -0.000035350 0.000007107 -0.000023273 25 1 0.000000823 0.000046788 -0.000004298 26 8 -0.000460557 0.000045548 0.000120126 27 1 -0.000035918 -0.000233994 -0.000088626 28 1 0.000126540 -0.000220748 0.000362953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788058 RMS 0.000173853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613506 RMS 0.000134737 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.32D-05 DEPred=-2.15D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.3403D+00 3.7441D-01 Trust test= 1.08D+00 RLast= 1.25D-01 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00197 0.00796 0.00900 0.01576 Eigenvalues --- 0.01695 0.02000 0.02095 0.02098 0.02117 Eigenvalues --- 0.02124 0.02131 0.02134 0.02138 0.02143 Eigenvalues --- 0.02143 0.02149 0.02153 0.02154 0.02155 Eigenvalues --- 0.02165 0.02199 0.03709 0.05556 0.07535 Eigenvalues --- 0.09292 0.15513 0.15983 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16101 0.16474 0.18681 0.21922 0.21997 Eigenvalues --- 0.22016 0.22032 0.22524 0.23446 0.23751 Eigenvalues --- 0.24917 0.25815 0.27058 0.28357 0.31138 Eigenvalues --- 0.31899 0.33514 0.34725 0.35029 0.35172 Eigenvalues --- 0.35174 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35329 0.35387 0.39097 0.41582 0.41824 Eigenvalues --- 0.41870 0.41981 0.44387 0.45275 0.45705 Eigenvalues --- 0.46017 0.46107 0.46312 0.46432 0.46915 Eigenvalues --- 0.49180 0.55836 0.96052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.52578788D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52103 -0.54412 -0.08066 0.07847 0.02528 Iteration 1 RMS(Cart)= 0.02267503 RMS(Int)= 0.00011822 Iteration 2 RMS(Cart)= 0.00021619 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92825 0.00019 -0.00045 0.00037 -0.00008 2.92817 R2 2.85762 0.00023 -0.00031 0.00000 -0.00031 2.85731 R3 2.72177 -0.00041 0.00038 0.00006 0.00044 2.72221 R4 2.06625 0.00020 0.00015 0.00026 0.00041 2.06666 R5 2.83062 -0.00015 0.00013 0.00029 0.00042 2.83104 R6 2.30857 0.00003 0.00009 0.00001 0.00010 2.30867 R7 2.65377 0.00002 -0.00015 0.00016 0.00001 2.65378 R8 2.65408 0.00013 0.00003 0.00018 0.00022 2.65429 R9 2.63499 0.00005 -0.00004 0.00010 0.00006 2.63505 R10 2.04861 0.00019 -0.00009 0.00008 -0.00002 2.04859 R11 2.63883 -0.00004 0.00005 -0.00009 -0.00004 2.63878 R12 2.05325 0.00001 0.00000 0.00002 0.00002 2.05327 R13 2.64172 0.00010 -0.00003 0.00004 0.00001 2.64173 R14 2.05396 -0.00001 0.00000 0.00000 0.00001 2.05397 R15 2.62940 -0.00007 0.00000 -0.00007 -0.00008 2.62932 R16 2.05349 0.00000 0.00001 0.00001 0.00001 2.05350 R17 2.05078 -0.00004 -0.00003 -0.00005 -0.00008 2.05070 R18 2.64457 0.00008 0.00033 0.00001 0.00035 2.64491 R19 2.65165 -0.00014 -0.00025 0.00001 -0.00024 2.65141 R20 2.63761 0.00005 -0.00010 -0.00005 -0.00015 2.63746 R21 2.05579 -0.00004 -0.00004 -0.00004 -0.00008 2.05570 R22 2.63566 0.00001 0.00010 0.00010 0.00021 2.63587 R23 2.05363 0.00001 0.00000 -0.00002 -0.00002 2.05361 R24 2.64000 -0.00007 -0.00006 -0.00009 -0.00015 2.63985 R25 2.05364 0.00001 -0.00002 0.00002 0.00000 2.05364 R26 2.63388 0.00007 0.00012 0.00011 0.00023 2.63410 R27 2.05376 -0.00002 0.00001 -0.00003 -0.00003 2.05373 R28 2.05155 -0.00004 0.00010 0.00001 0.00010 2.05165 R29 1.83554 -0.00019 0.00011 -0.00014 -0.00003 1.83551 A1 2.00377 -0.00009 0.00051 -0.00017 0.00034 2.00411 A2 1.86983 0.00040 0.00097 0.00134 0.00231 1.87214 A3 1.89512 -0.00031 -0.00021 -0.00164 -0.00185 1.89327 A4 1.97409 -0.00048 -0.00073 -0.00210 -0.00283 1.97126 A5 1.89386 0.00033 -0.00019 0.00133 0.00115 1.89500 A6 1.81675 0.00017 -0.00045 0.00135 0.00091 1.81766 A7 2.06010 -0.00037 -0.00008 -0.00045 -0.00054 2.05957 A8 2.11430 0.00017 0.00057 0.00012 0.00069 2.11499 A9 2.10849 0.00020 -0.00043 0.00033 -0.00010 2.10839 A10 2.15033 -0.00025 0.00089 0.00022 0.00111 2.15144 A11 2.05211 0.00022 -0.00071 -0.00006 -0.00077 2.05135 A12 2.08073 0.00003 -0.00019 -0.00017 -0.00036 2.08036 A13 2.09703 -0.00003 0.00006 -0.00002 0.00004 2.09707 A14 2.09800 -0.00012 0.00046 -0.00027 0.00018 2.09819 A15 2.08737 0.00016 -0.00053 0.00031 -0.00022 2.08715 A16 2.09786 0.00001 0.00012 0.00011 0.00023 2.09809 A17 2.08946 -0.00001 -0.00015 -0.00004 -0.00019 2.08926 A18 2.09586 0.00000 0.00003 -0.00006 -0.00003 2.09582 A19 2.09406 0.00002 -0.00013 -0.00004 -0.00017 2.09389 A20 2.09447 -0.00004 0.00003 -0.00004 -0.00001 2.09446 A21 2.09465 0.00002 0.00009 0.00009 0.00018 2.09483 A22 2.09346 0.00001 -0.00007 0.00000 -0.00007 2.09339 A23 2.09611 0.00001 0.00012 0.00001 0.00013 2.09624 A24 2.09362 -0.00002 -0.00006 -0.00001 -0.00007 2.09356 A25 2.10315 -0.00003 0.00021 0.00013 0.00034 2.10350 A26 2.06576 -0.00005 -0.00016 -0.00034 -0.00050 2.06526 A27 2.11426 0.00008 -0.00005 0.00021 0.00015 2.11441 A28 2.08489 0.00061 -0.00054 0.00142 0.00089 2.08578 A29 2.12627 -0.00060 0.00058 -0.00160 -0.00102 2.12524 A30 2.07131 -0.00001 -0.00013 0.00016 0.00003 2.07134 A31 2.11086 -0.00006 0.00013 -0.00027 -0.00014 2.11072 A32 2.08481 0.00001 0.00004 -0.00001 0.00002 2.08483 A33 2.08751 0.00005 -0.00017 0.00028 0.00012 2.08763 A34 2.09296 0.00001 -0.00006 0.00011 0.00005 2.09301 A35 2.09115 0.00004 -0.00005 0.00008 0.00003 2.09118 A36 2.09906 -0.00005 0.00011 -0.00018 -0.00007 2.09899 A37 2.08830 0.00005 -0.00008 0.00019 0.00011 2.08841 A38 2.09826 -0.00004 0.00011 -0.00012 -0.00001 2.09824 A39 2.09663 -0.00001 -0.00003 -0.00007 -0.00010 2.09653 A40 2.10002 -0.00009 0.00013 -0.00031 -0.00019 2.09984 A41 2.09521 0.00003 0.00009 0.00012 0.00021 2.09542 A42 2.08792 0.00006 -0.00022 0.00019 -0.00003 2.08789 A43 2.10289 0.00010 0.00002 0.00012 0.00014 2.10303 A44 2.09570 -0.00013 0.00010 -0.00033 -0.00023 2.09547 A45 2.08428 0.00003 -0.00011 0.00019 0.00008 2.08436 A46 1.87364 -0.00015 -0.00006 -0.00045 -0.00051 1.87313 D1 2.82516 0.00026 0.01784 0.00609 0.02393 2.84909 D2 -0.34231 0.00016 0.02031 0.00605 0.02635 -0.31596 D3 -1.25006 -0.00012 0.01803 0.00427 0.02230 -1.22776 D4 1.86565 -0.00022 0.02050 0.00423 0.02472 1.89038 D5 0.70238 0.00012 0.01789 0.00571 0.02360 0.72598 D6 -2.46509 0.00002 0.02035 0.00567 0.02603 -2.43907 D7 -2.15706 0.00009 -0.00634 -0.01269 -0.01903 -2.17609 D8 1.02568 0.00007 -0.00400 -0.01209 -0.01609 1.00959 D9 1.97287 0.00003 -0.00748 -0.01263 -0.02011 1.95276 D10 -1.12758 0.00000 -0.00514 -0.01204 -0.01717 -1.14475 D11 -0.03359 -0.00011 -0.00640 -0.01393 -0.02033 -0.05392 D12 -3.13404 -0.00013 -0.00406 -0.01334 -0.01739 3.13176 D13 -1.24644 -0.00007 -0.01639 -0.01713 -0.03352 -1.27996 D14 0.97902 -0.00023 -0.01549 -0.01782 -0.03331 0.94570 D15 3.03118 0.00003 -0.01636 -0.01646 -0.03282 2.99836 D16 0.19038 -0.00005 -0.00944 -0.00496 -0.01441 0.17598 D17 -2.94483 -0.00008 -0.00747 -0.00389 -0.01137 -2.95620 D18 -2.92542 0.00004 -0.01192 -0.00492 -0.01683 -2.94226 D19 0.22255 0.00002 -0.00994 -0.00385 -0.01379 0.20876 D20 -3.12863 -0.00001 0.00247 0.00062 0.00309 -3.12554 D21 0.05555 -0.00003 0.00268 0.00029 0.00297 0.05852 D22 0.00649 0.00001 0.00046 -0.00046 0.00000 0.00649 D23 -3.09252 0.00000 0.00068 -0.00079 -0.00012 -3.09264 D24 3.12181 0.00000 -0.00128 -0.00046 -0.00174 3.12008 D25 -0.01478 -0.00001 -0.00127 -0.00071 -0.00198 -0.01677 D26 -0.01366 -0.00002 0.00060 0.00057 0.00117 -0.01249 D27 3.13292 -0.00002 0.00061 0.00031 0.00093 3.13385 D28 0.00469 0.00001 -0.00102 0.00010 -0.00091 0.00377 D29 -3.13086 -0.00002 -0.00075 -0.00041 -0.00116 -3.13202 D30 3.10396 0.00002 -0.00121 0.00042 -0.00079 3.10317 D31 -0.03159 -0.00002 -0.00094 -0.00009 -0.00103 -0.03262 D32 -0.00884 -0.00002 0.00050 0.00016 0.00066 -0.00818 D33 3.13681 -0.00003 0.00067 -0.00041 0.00026 3.13707 D34 3.12668 0.00001 0.00023 0.00067 0.00090 3.12759 D35 -0.01085 0.00001 0.00040 0.00010 0.00050 -0.01035 D36 0.00170 0.00002 0.00056 -0.00006 0.00051 0.00221 D37 -3.13975 0.00002 0.00028 0.00008 0.00035 -3.13940 D38 3.13923 0.00002 0.00040 0.00052 0.00091 3.14014 D39 -0.00222 0.00003 0.00011 0.00065 0.00076 -0.00146 D40 0.00962 0.00000 -0.00112 -0.00031 -0.00143 0.00819 D41 -3.13711 0.00001 -0.00113 -0.00005 -0.00118 -3.13829 D42 -3.13212 0.00000 -0.00083 -0.00044 -0.00127 -3.13339 D43 0.00434 0.00000 -0.00084 -0.00018 -0.00102 0.00331 D44 -3.10278 0.00003 0.00146 0.00227 0.00373 -3.09904 D45 0.03583 0.00000 0.00185 0.00159 0.00344 0.03927 D46 -0.00103 0.00004 -0.00079 0.00165 0.00086 -0.00017 D47 3.13757 0.00000 -0.00040 0.00097 0.00056 3.13814 D48 3.09584 0.00000 -0.00197 -0.00187 -0.00384 3.09201 D49 -0.07282 0.00002 -0.00191 -0.00259 -0.00450 -0.07732 D50 -0.00491 -0.00003 0.00037 -0.00131 -0.00094 -0.00585 D51 3.10960 -0.00002 0.00043 -0.00203 -0.00160 3.10801 D52 0.00571 -0.00002 0.00052 -0.00080 -0.00028 0.00543 D53 -3.14145 -0.00002 0.00048 -0.00042 0.00007 -3.14138 D54 -3.13289 0.00001 0.00013 -0.00011 0.00002 -3.13287 D55 0.00313 0.00001 0.00009 0.00027 0.00036 0.00350 D56 -0.00443 0.00000 0.00019 -0.00042 -0.00023 -0.00466 D57 3.13852 0.00001 -0.00010 0.00051 0.00042 3.13894 D58 -3.14043 0.00000 0.00022 -0.00080 -0.00058 -3.14101 D59 0.00252 0.00001 -0.00006 0.00013 0.00007 0.00259 D60 -0.00147 0.00000 -0.00060 0.00075 0.00015 -0.00133 D61 -3.13426 0.00001 -0.00021 0.00098 0.00078 -3.13349 D62 3.13876 -0.00001 -0.00032 -0.00018 -0.00050 3.13826 D63 0.00598 0.00000 0.00008 0.00005 0.00013 0.00610 D64 0.00620 0.00001 0.00032 0.00012 0.00045 0.00665 D65 -3.10849 0.00000 0.00026 0.00085 0.00111 -3.10738 D66 3.13903 0.00000 -0.00007 -0.00011 -0.00018 3.13885 D67 0.02433 -0.00001 -0.00014 0.00062 0.00048 0.02481 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.079238 0.001800 NO RMS Displacement 0.022686 0.001200 NO Predicted change in Energy=-9.500356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020871 -0.013823 0.034785 2 6 0 0.049448 0.371607 1.533955 3 6 0 1.355580 0.193049 2.245649 4 6 0 2.558149 -0.106362 1.585122 5 6 0 3.734083 -0.277830 2.314612 6 6 0 3.721866 -0.157345 3.705735 7 6 0 2.529762 0.145756 4.370011 8 6 0 1.356284 0.324396 3.644085 9 1 0 0.420710 0.563157 4.139387 10 1 0 2.518167 0.242046 5.452341 11 1 0 4.639613 -0.295837 4.271365 12 1 0 4.662197 -0.500492 1.795373 13 1 0 2.585936 -0.166660 0.503090 14 8 0 -0.921977 0.831041 2.115152 15 6 0 -1.420134 -0.188924 -0.510760 16 6 0 -1.771378 -1.391700 -1.134392 17 6 0 -3.038261 -1.566920 -1.693174 18 6 0 -3.971572 -0.531722 -1.639546 19 6 0 -3.632083 0.673634 -1.020405 20 6 0 -2.368593 0.843596 -0.456772 21 1 0 -2.130947 1.774486 0.048877 22 1 0 -4.356782 1.481842 -0.968243 23 1 0 -4.958587 -0.661999 -2.075248 24 1 0 -3.291710 -2.508523 -2.172880 25 1 0 -1.044609 -2.199472 -1.186250 26 8 0 0.748023 0.962197 -0.694131 27 1 0 0.232265 1.785148 -0.707801 28 1 0 0.528573 -0.948425 -0.108930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549520 0.000000 3 C 2.612533 1.498122 0.000000 4 C 3.010557 2.554340 1.404320 0.000000 5 C 4.400794 3.822006 2.425647 1.394409 0.000000 6 C 5.244478 4.299194 2.802488 2.419470 1.396384 7 C 5.032433 3.774411 2.427727 2.796422 2.419603 8 C 3.877885 2.482477 1.404591 2.422676 2.790001 9 H 4.168411 2.638712 2.144110 3.397230 3.874985 10 H 5.988497 4.633045 3.411288 3.883087 3.405006 11 H 6.304622 5.385955 3.889398 3.403571 2.156198 12 H 5.026693 4.701738 3.408440 2.150944 1.086546 13 H 2.652944 2.790374 2.163256 1.084067 2.147606 14 O 2.419445 1.221694 2.368824 3.642929 4.790436 15 C 1.512024 2.579676 3.930430 4.497363 5.878485 16 C 2.515908 3.680318 4.869699 5.271874 6.591391 17 C 3.808228 4.868902 6.157731 6.648328 7.974256 18 C 4.321995 5.201511 6.633142 7.294976 8.664695 19 C 3.824510 4.491064 5.981208 6.761371 8.141746 20 C 2.547272 3.167443 4.647123 5.417060 6.795648 21 H 2.765984 2.987917 4.413911 5.280649 6.613935 22 H 4.695019 5.187339 6.679907 7.540447 8.907058 23 H 5.408643 6.259003 7.698699 8.379043 9.745818 24 H 4.668587 5.761868 6.958390 7.356210 8.629910 25 H 2.704815 3.899606 4.823172 5.004146 6.227731 26 O 1.440532 2.408562 3.098873 3.100543 4.416645 27 H 1.962602 2.656499 3.538287 3.774260 5.064937 28 H 1.093629 2.161277 2.744256 2.774538 4.074131 6 7 8 9 10 6 C 0.000000 7 C 1.397943 0.000000 8 C 2.414923 1.391379 0.000000 9 H 3.406583 2.162294 1.085186 0.000000 10 H 2.158481 1.086667 2.150941 2.495253 0.000000 11 H 1.086912 2.157824 3.399768 4.307486 2.486877 12 H 2.156723 3.404948 3.876498 4.961447 4.303678 13 H 3.398140 3.879928 3.408670 4.294589 4.966560 14 O 5.007209 4.179535 2.790125 2.443788 4.828907 15 C 6.649812 6.287736 5.023418 5.057489 7.159227 16 C 7.424701 7.152764 5.963312 6.036510 8.028348 17 C 8.765526 8.408232 7.167666 7.107776 9.230636 18 C 9.375562 8.879251 7.552201 7.340774 9.644184 19 C 8.781087 8.203876 6.838365 6.562072 8.939144 20 C 7.444598 6.912215 5.564289 5.383636 7.691548 21 H 7.166589 6.561035 5.214313 4.970970 7.291095 22 H 9.476157 8.815134 7.433194 7.053814 9.488199 23 H 10.441490 9.913083 8.576791 8.310206 10.648181 24 H 9.448619 9.151184 7.966578 7.941158 9.973179 25 H 7.128890 7.010582 5.955361 6.175895 7.919929 26 O 5.427332 5.430166 4.426837 4.860994 6.436703 27 H 5.952301 5.809499 4.726111 5.002399 6.749360 28 H 5.037320 5.026222 4.048493 4.510511 6.025234 11 12 13 14 15 11 H 0.000000 12 H 2.484538 0.000000 13 H 4.293504 2.468258 0.000000 14 O 6.070453 5.749629 3.987431 0.000000 15 C 7.720149 6.512302 4.132431 2.860752 0.000000 16 C 8.457182 7.125213 4.813341 4.027604 1.399628 17 C 9.805159 8.520815 6.198056 4.973150 2.432141 18 C 10.447345 9.292018 6.908333 5.025426 2.810961 19 C 9.867303 8.837548 6.456849 4.147429 2.428263 20 C 8.530448 7.504048 5.146777 2.950872 1.403063 21 H 8.243551 7.373776 5.120873 2.573167 2.161811 22 H 10.561665 9.638942 7.285857 4.661410 3.409494 23 H 11.512560 10.371465 7.988305 6.006899 3.897701 24 H 10.456107 9.112841 6.869634 5.929211 3.412621 25 H 8.106773 6.659147 4.490774 4.483112 2.153975 26 O 6.432983 4.863933 2.466896 3.270806 2.461628 27 H 6.967590 5.578022 3.288705 3.195568 2.581900 28 H 6.042641 4.573167 2.284397 3.196425 2.129735 16 17 18 19 20 16 C 0.000000 17 C 1.395684 0.000000 18 C 2.415698 1.394840 0.000000 19 C 2.782233 2.413571 1.396951 0.000000 20 C 2.410888 2.790651 2.420742 1.393907 0.000000 21 H 3.399139 3.875945 3.399598 2.146776 1.085685 22 H 3.869000 3.399848 2.157191 1.086789 2.149850 23 H 3.402349 2.156968 1.086742 2.157828 3.405048 24 H 2.153407 1.086725 2.157406 3.401497 3.877354 25 H 1.087832 2.152149 3.399115 3.870047 3.397842 26 O 3.475923 4.661595 5.039859 4.401711 3.127892 27 H 3.780069 4.785777 4.889609 4.033159 2.777409 28 H 2.556920 3.951541 4.771554 4.557732 3.424311 21 22 23 24 25 21 H 0.000000 22 H 2.464653 0.000000 23 H 4.294638 2.486701 0.000000 24 H 4.962635 4.302156 2.489510 0.000000 25 H 4.300931 4.956823 4.298066 2.473544 0.000000 26 O 3.082263 5.138503 6.091872 5.527391 3.667678 27 H 2.481420 4.606428 5.899439 5.744604 4.211474 28 H 3.809487 5.523705 5.835870 4.613931 2.280491 26 27 28 26 O 0.000000 27 H 0.971309 0.000000 28 H 2.010248 2.814048 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 0.481910 -0.643054 0.258886 2 6 0 -0.507682 0.540938 0.117871 3 6 0 -1.965380 0.226161 -0.024962 4 6 0 -2.498355 -1.058908 0.166477 5 6 0 -3.864286 -1.282942 -0.002102 6 6 0 -4.708933 -0.232363 -0.366443 7 6 0 -4.186714 1.050790 -0.553659 8 6 0 -2.825271 1.278765 -0.379207 9 1 0 -2.399607 2.267499 -0.516481 10 1 0 -4.842351 1.870373 -0.835205 11 1 0 -5.772467 -0.411682 -0.501046 12 1 0 -4.270295 -2.278209 0.156592 13 1 0 -1.857581 -1.873544 0.484249 14 8 0 -0.117509 1.698287 0.146937 15 6 0 1.930400 -0.293910 0.001609 16 6 0 2.651015 -1.008464 -0.962282 17 6 0 4.002869 -0.745329 -1.188519 18 6 0 4.654529 0.237523 -0.443589 19 6 0 3.945816 0.956661 0.521832 20 6 0 2.593963 0.696903 0.740906 21 1 0 2.049279 1.286156 1.472216 22 1 0 4.445176 1.729083 1.100721 23 1 0 5.707640 0.444710 -0.613996 24 1 0 4.544795 -1.311065 -1.941666 25 1 0 2.149809 -1.781694 -1.540458 26 8 0 0.267263 -1.227288 1.558012 27 1 0 0.640717 -0.616960 2.214878 28 1 0 0.183566 -1.429273 -0.440310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5908392 0.2525915 0.2395117 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 985.9153837285 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000518 0.000465 -0.000453 Ang= -0.10 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) = -691.146194973 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000715567 0.000612405 -0.000480868 2 6 -0.000153629 -0.000088510 0.000417416 3 6 -0.000223462 -0.000065580 -0.000029674 4 6 0.000139046 0.000039302 -0.000029091 5 6 0.000040148 0.000088580 0.000109437 6 6 0.000042894 -0.000024380 -0.000075687 7 6 -0.000111650 0.000002115 -0.000021590 8 6 0.000103749 0.000018661 0.000220890 9 1 -0.000005091 0.000012232 -0.000048080 10 1 -0.000002193 0.000002572 -0.000005947 11 1 -0.000003564 -0.000020825 -0.000023678 12 1 0.000005908 -0.000001048 -0.000003701 13 1 -0.000128885 -0.000035303 -0.000152321 14 8 0.000163379 -0.000036230 0.000057739 15 6 -0.000096335 -0.000190394 -0.000333737 16 6 -0.000129106 -0.000003771 0.000064071 17 6 -0.000024491 0.000053169 -0.000030523 18 6 0.000069987 0.000019676 0.000046589 19 6 -0.000096668 0.000015764 -0.000050895 20 6 0.000039571 0.000191466 0.000073596 21 1 0.000045892 -0.000123643 -0.000059922 22 1 -0.000015741 -0.000032493 -0.000006086 23 1 -0.000004463 -0.000033058 -0.000007726 24 1 -0.000034627 0.000005540 -0.000025631 25 1 0.000017096 0.000039133 0.000002797 26 8 -0.000469849 0.000001495 0.000080391 27 1 0.000001876 -0.000250169 0.000003314 28 1 0.000114639 -0.000196707 0.000308917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715567 RMS 0.000165072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474160 RMS 0.000122322 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 7 8 9 10 11 12 DE= -1.24D-05 DEPred=-9.50D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 1.3403D+00 2.9854D-01 Trust test= 1.31D+00 RLast= 9.95D-02 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00245 0.00792 0.00862 0.01588 Eigenvalues --- 0.01705 0.02005 0.02096 0.02100 0.02117 Eigenvalues --- 0.02126 0.02133 0.02136 0.02138 0.02143 Eigenvalues --- 0.02145 0.02149 0.02153 0.02153 0.02155 Eigenvalues --- 0.02166 0.02200 0.03669 0.05587 0.07386 Eigenvalues --- 0.09211 0.15523 0.15974 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16099 0.16551 0.18137 0.21956 0.21998 Eigenvalues --- 0.22017 0.22026 0.22357 0.23453 0.23762 Eigenvalues --- 0.24924 0.25843 0.26183 0.28664 0.29766 Eigenvalues --- 0.31921 0.33490 0.34692 0.35027 0.35171 Eigenvalues --- 0.35174 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35361 0.35403 0.38759 0.41314 0.41587 Eigenvalues --- 0.41910 0.42106 0.44149 0.45268 0.45743 Eigenvalues --- 0.45906 0.46180 0.46280 0.46451 0.46911 Eigenvalues --- 0.47397 0.54675 0.96277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.83415934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37243 0.13771 -0.89184 0.34154 0.04016 Iteration 1 RMS(Cart)= 0.01830747 RMS(Int)= 0.00007179 Iteration 2 RMS(Cart)= 0.00020700 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92817 0.00037 0.00057 0.00090 0.00147 2.92964 R2 2.85731 0.00034 0.00042 0.00026 0.00068 2.85799 R3 2.72221 -0.00046 -0.00002 -0.00119 -0.00121 2.72100 R4 2.06666 0.00019 0.00024 0.00050 0.00074 2.06740 R5 2.83104 -0.00015 -0.00024 0.00051 0.00027 2.83131 R6 2.30867 -0.00012 0.00003 -0.00018 -0.00015 2.30852 R7 2.65378 0.00006 -0.00006 0.00030 0.00025 2.65403 R8 2.65429 0.00009 0.00008 0.00027 0.00035 2.65464 R9 2.63505 0.00003 0.00002 0.00007 0.00010 2.63515 R10 2.04859 0.00015 0.00022 -0.00010 0.00012 2.04871 R11 2.63878 -0.00004 -0.00004 -0.00013 -0.00016 2.63862 R12 2.05327 0.00001 0.00000 0.00002 0.00003 2.05330 R13 2.64173 0.00010 0.00008 0.00006 0.00014 2.64187 R14 2.05397 -0.00001 -0.00003 0.00002 -0.00002 2.05395 R15 2.62932 -0.00007 -0.00015 -0.00007 -0.00022 2.62911 R16 2.05350 -0.00001 0.00001 -0.00001 0.00000 2.05350 R17 2.05070 -0.00001 -0.00003 -0.00004 -0.00007 2.05063 R18 2.64491 -0.00002 0.00038 -0.00041 -0.00002 2.64489 R19 2.65141 0.00006 -0.00002 -0.00016 -0.00018 2.65123 R20 2.63746 0.00005 -0.00001 -0.00006 -0.00007 2.63739 R21 2.05570 -0.00002 -0.00008 0.00003 -0.00005 2.05565 R22 2.63587 -0.00005 0.00006 0.00002 0.00007 2.63594 R23 2.05361 0.00001 0.00002 -0.00001 0.00000 2.05361 R24 2.63985 -0.00005 -0.00010 -0.00007 -0.00017 2.63968 R25 2.05364 0.00001 0.00001 0.00002 0.00003 2.05367 R26 2.63410 0.00007 0.00008 0.00018 0.00025 2.63436 R27 2.05373 -0.00001 -0.00002 -0.00003 -0.00006 2.05368 R28 2.05165 -0.00012 -0.00025 0.00023 -0.00002 2.05163 R29 1.83551 -0.00022 -0.00014 -0.00026 -0.00040 1.83511 A1 2.00411 0.00019 0.00106 -0.00139 -0.00033 2.00378 A2 1.87214 0.00026 0.00050 0.00349 0.00399 1.87614 A3 1.89327 -0.00036 -0.00174 -0.00219 -0.00394 1.88933 A4 1.97126 -0.00047 -0.00206 -0.00098 -0.00304 1.96823 A5 1.89500 0.00019 0.00106 0.00010 0.00116 1.89616 A6 1.81766 0.00019 0.00115 0.00112 0.00228 1.81994 A7 2.05957 -0.00039 -0.00105 0.00014 -0.00091 2.05865 A8 2.11499 0.00035 0.00161 -0.00064 0.00096 2.11595 A9 2.10839 0.00004 -0.00051 0.00054 0.00002 2.10841 A10 2.15144 -0.00027 0.00000 0.00046 0.00047 2.15191 A11 2.05135 0.00023 -0.00006 -0.00014 -0.00019 2.05115 A12 2.08036 0.00005 0.00003 -0.00033 -0.00029 2.08008 A13 2.09707 -0.00004 -0.00007 0.00007 0.00000 2.09707 A14 2.09819 -0.00011 -0.00014 -0.00002 -0.00015 2.09803 A15 2.08715 0.00015 0.00022 -0.00003 0.00019 2.08734 A16 2.09809 -0.00001 0.00004 0.00009 0.00013 2.09822 A17 2.08926 0.00001 -0.00010 0.00000 -0.00010 2.08916 A18 2.09582 0.00000 0.00006 -0.00009 -0.00003 2.09579 A19 2.09389 0.00004 0.00001 -0.00004 -0.00002 2.09386 A20 2.09446 -0.00004 -0.00010 -0.00004 -0.00014 2.09432 A21 2.09483 0.00000 0.00009 0.00008 0.00017 2.09500 A22 2.09339 0.00001 -0.00005 0.00001 -0.00004 2.09335 A23 2.09624 0.00000 0.00011 -0.00004 0.00006 2.09630 A24 2.09356 -0.00001 -0.00006 0.00004 -0.00002 2.09353 A25 2.10350 -0.00005 0.00003 0.00019 0.00022 2.10372 A26 2.06526 -0.00002 -0.00031 -0.00032 -0.00062 2.06464 A27 2.11441 0.00007 0.00028 0.00012 0.00040 2.11481 A28 2.08578 0.00037 0.00120 0.00058 0.00178 2.08756 A29 2.12524 -0.00033 -0.00116 -0.00077 -0.00192 2.12332 A30 2.07134 -0.00003 -0.00016 0.00025 0.00009 2.07143 A31 2.11072 -0.00001 0.00001 -0.00028 -0.00027 2.11045 A32 2.08483 -0.00003 -0.00004 -0.00006 -0.00010 2.08473 A33 2.08763 0.00004 0.00003 0.00034 0.00036 2.08799 A34 2.09301 0.00003 -0.00006 0.00021 0.00015 2.09316 A35 2.09118 0.00003 0.00018 -0.00002 0.00016 2.09134 A36 2.09899 -0.00006 -0.00012 -0.00019 -0.00031 2.09868 A37 2.08841 0.00004 0.00018 0.00002 0.00020 2.08861 A38 2.09824 -0.00005 -0.00009 -0.00015 -0.00023 2.09801 A39 2.09653 0.00001 -0.00009 0.00012 0.00003 2.09657 A40 2.09984 -0.00005 -0.00015 -0.00028 -0.00043 2.09940 A41 2.09542 0.00000 0.00011 0.00002 0.00013 2.09555 A42 2.08789 0.00005 0.00003 0.00027 0.00030 2.08819 A43 2.10303 0.00004 0.00018 0.00008 0.00026 2.10329 A44 2.09547 -0.00009 -0.00033 -0.00002 -0.00035 2.09512 A45 2.08436 0.00006 0.00016 -0.00005 0.00011 2.08446 A46 1.87313 -0.00020 -0.00088 0.00016 -0.00072 1.87241 D1 2.84909 0.00016 0.01418 0.00913 0.02331 2.87240 D2 -0.31596 0.00013 0.01657 0.01045 0.02702 -0.28893 D3 -1.22776 -0.00011 0.01264 0.00963 0.02227 -1.20549 D4 1.89038 -0.00015 0.01503 0.01095 0.02598 1.91636 D5 0.72598 0.00006 0.01340 0.01159 0.02498 0.75096 D6 -2.43907 0.00002 0.01579 0.01291 0.02869 -2.41037 D7 -2.17609 0.00013 -0.00998 0.01281 0.00283 -2.17326 D8 1.00959 0.00015 -0.00679 0.01100 0.00421 1.01380 D9 1.95276 0.00002 -0.00981 0.00997 0.00016 1.95292 D10 -1.14475 0.00003 -0.00662 0.00816 0.00155 -1.14320 D11 -0.05392 -0.00005 -0.01073 0.00910 -0.00163 -0.05555 D12 3.13176 -0.00004 -0.00753 0.00729 -0.00024 3.13151 D13 -1.27996 -0.00015 -0.01795 -0.00339 -0.02133 -1.30129 D14 0.94570 -0.00004 -0.01765 -0.00320 -0.02086 0.92485 D15 2.99836 0.00006 -0.01671 -0.00290 -0.01962 2.97874 D16 0.17598 -0.00001 -0.00549 -0.00752 -0.01301 0.16296 D17 -2.95620 -0.00004 -0.00584 -0.00565 -0.01150 -2.96769 D18 -2.94226 0.00002 -0.00791 -0.00882 -0.01672 -2.95898 D19 0.20876 -0.00001 -0.00826 -0.00695 -0.01520 0.19355 D20 -3.12554 -0.00003 0.00021 0.00158 0.00178 -3.12376 D21 0.05852 -0.00005 0.00008 0.00079 0.00085 0.05937 D22 0.00649 0.00001 0.00056 -0.00032 0.00024 0.00673 D23 -3.09264 -0.00002 0.00042 -0.00111 -0.00069 -3.09333 D24 3.12008 0.00001 0.00044 -0.00162 -0.00119 3.11888 D25 -0.01677 0.00001 -0.00035 -0.00057 -0.00093 -0.01770 D26 -0.01249 -0.00002 0.00009 0.00016 0.00025 -0.01224 D27 3.13385 -0.00002 -0.00070 0.00121 0.00052 3.13436 D28 0.00377 0.00002 -0.00066 0.00029 -0.00037 0.00340 D29 -3.13202 -0.00001 -0.00082 -0.00034 -0.00115 -3.13317 D30 3.10317 0.00003 -0.00053 0.00107 0.00054 3.10371 D31 -0.03262 0.00001 -0.00069 0.00045 -0.00024 -0.03286 D32 -0.00818 -0.00002 0.00011 -0.00010 0.00001 -0.00817 D33 3.13707 -0.00002 -0.00018 -0.00007 -0.00025 3.13682 D34 3.12759 0.00000 0.00027 0.00053 0.00079 3.12838 D35 -0.01035 0.00000 -0.00002 0.00056 0.00054 -0.00981 D36 0.00221 0.00001 0.00054 -0.00005 0.00048 0.00269 D37 -3.13940 0.00001 0.00063 -0.00011 0.00052 -3.13888 D38 3.14014 0.00001 0.00083 -0.00009 0.00074 3.14088 D39 -0.00146 0.00001 0.00092 -0.00015 0.00077 -0.00069 D40 0.00819 0.00001 -0.00064 0.00003 -0.00061 0.00757 D41 -3.13829 0.00001 0.00018 -0.00106 -0.00089 -3.13918 D42 -3.13339 0.00001 -0.00073 0.00009 -0.00065 -3.13404 D43 0.00331 0.00001 0.00008 -0.00100 -0.00092 0.00239 D44 -3.09904 0.00003 0.00273 -0.00063 0.00212 -3.09692 D45 0.03927 0.00001 0.00253 -0.00114 0.00139 0.04066 D46 -0.00017 0.00001 -0.00038 0.00110 0.00072 0.00055 D47 3.13814 -0.00001 -0.00058 0.00058 -0.00001 3.13813 D48 3.09201 0.00000 -0.00311 0.00134 -0.00176 3.09024 D49 -0.07732 0.00001 -0.00274 0.00145 -0.00128 -0.07860 D50 -0.00585 0.00000 0.00004 -0.00047 -0.00043 -0.00628 D51 3.10801 0.00001 0.00041 -0.00035 0.00006 3.10806 D52 0.00543 -0.00001 0.00005 -0.00065 -0.00060 0.00483 D53 -3.14138 -0.00001 0.00029 -0.00067 -0.00039 3.14141 D54 -3.13287 0.00001 0.00026 -0.00013 0.00013 -3.13275 D55 0.00350 0.00001 0.00050 -0.00016 0.00034 0.00384 D56 -0.00466 0.00001 0.00062 -0.00044 0.00018 -0.00448 D57 3.13894 0.00001 0.00015 0.00026 0.00041 3.13934 D58 -3.14101 0.00001 0.00038 -0.00042 -0.00004 -3.14104 D59 0.00259 0.00000 -0.00010 0.00028 0.00019 0.00278 D60 -0.00133 0.00000 -0.00096 0.00106 0.00010 -0.00122 D61 -3.13349 0.00000 -0.00023 0.00056 0.00033 -3.13316 D62 3.13826 0.00000 -0.00049 0.00037 -0.00012 3.13814 D63 0.00610 0.00000 0.00024 -0.00014 0.00011 0.00621 D64 0.00665 0.00000 0.00063 -0.00061 0.00003 0.00667 D65 -3.10738 -0.00001 0.00027 -0.00073 -0.00045 -3.10784 D66 3.13885 0.00000 -0.00009 -0.00011 -0.00020 3.13864 D67 0.02481 -0.00001 -0.00046 -0.00023 -0.00068 0.02413 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.097372 0.001800 NO RMS Displacement 0.018308 0.001200 NO Predicted change in Energy=-7.012224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023841 -0.032069 0.042077 2 6 0 0.042874 0.344868 1.544374 3 6 0 1.354209 0.184471 2.251109 4 6 0 2.557637 -0.104214 1.587104 5 6 0 3.737976 -0.260901 2.312892 6 6 0 3.729722 -0.135824 3.703552 7 6 0 2.536937 0.157091 4.371323 8 6 0 1.358972 0.320402 3.649284 9 1 0 0.422454 0.550249 4.146933 10 1 0 2.528396 0.257431 5.453313 11 1 0 4.651007 -0.263066 4.266048 12 1 0 4.666306 -0.476362 1.790979 13 1 0 2.581849 -0.168398 0.505145 14 8 0 -0.935669 0.779514 2.132486 15 6 0 -1.422442 -0.197401 -0.509177 16 6 0 -1.780727 -1.395355 -1.138038 17 6 0 -3.046392 -1.557974 -1.703259 18 6 0 -3.971431 -0.515292 -1.650301 19 6 0 -3.625151 0.685148 -1.025601 20 6 0 -2.362642 0.842552 -0.455825 21 1 0 -2.119181 1.769757 0.053792 22 1 0 -4.343555 1.498936 -0.973714 23 1 0 -4.957515 -0.636277 -2.090802 24 1 0 -3.305697 -2.495719 -2.187377 25 1 0 -1.060208 -2.208704 -1.189366 26 8 0 0.749586 0.942013 -0.683361 27 1 0 0.228343 1.760858 -0.712167 28 1 0 0.521332 -0.969813 -0.100412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550300 0.000000 3 C 2.612611 1.498266 0.000000 4 C 3.009376 2.554903 1.404450 0.000000 5 C 4.400026 3.822480 2.425802 1.394460 0.000000 6 C 5.244654 4.299530 2.802719 2.419531 1.396298 7 C 5.033462 3.774553 2.427941 2.796530 2.419577 8 C 3.879221 2.482611 1.404775 2.422743 2.789896 9 H 4.169906 2.638100 2.143853 3.397064 3.874836 10 H 5.989925 4.633062 3.411472 3.883196 3.404995 11 H 6.304720 5.386277 3.889620 3.403553 2.156026 12 H 5.025290 4.702272 3.408579 2.150941 1.086560 13 H 2.650027 2.791027 2.163333 1.084132 2.147820 14 O 2.420725 1.221614 2.368901 3.644393 4.791447 15 C 1.512382 2.580365 3.933803 4.499345 5.882008 16 C 2.517513 3.680928 4.879549 5.283451 6.606965 17 C 3.809252 4.869445 6.167531 6.659208 7.989963 18 C 4.322165 5.201968 6.638758 7.299212 8.672172 19 C 3.824104 4.491656 5.981767 6.758416 8.139790 20 C 2.546145 3.167806 4.644949 5.411013 6.789767 21 H 2.763542 2.987746 4.405199 5.266445 6.597984 22 H 4.694223 5.187812 6.677710 7.533546 8.899996 23 H 5.408824 6.259476 7.704783 8.383769 9.754229 24 H 4.670183 5.762623 6.971248 7.371885 8.652176 25 H 2.707074 3.900110 4.836690 5.022596 6.251585 26 O 1.439891 2.412225 3.090398 3.085231 4.399433 27 H 1.961395 2.670469 3.540279 3.767061 5.055295 28 H 1.094021 2.159313 2.748765 2.782717 4.083306 6 7 8 9 10 6 C 0.000000 7 C 1.398017 0.000000 8 C 2.414859 1.391263 0.000000 9 H 3.406655 2.162397 1.085149 0.000000 10 H 2.158586 1.086666 2.150822 2.495469 0.000000 11 H 1.086904 2.157987 3.399754 4.307706 2.487165 12 H 2.156639 3.404945 3.876415 4.961323 4.303696 13 H 3.398305 3.880115 3.408807 4.294422 4.966744 14 O 5.007191 4.178372 2.788698 2.440299 4.827029 15 C 6.655499 6.294571 5.029631 5.063792 7.167097 16 C 7.442611 7.169754 5.976620 6.047338 8.046499 17 C 8.784750 8.427073 7.182287 7.120551 9.251513 18 C 9.386985 8.892182 7.562882 7.351838 9.659512 19 C 8.782542 8.208347 6.843177 6.569354 8.945693 20 C 7.441406 6.912097 5.565516 5.387725 7.693018 21 H 7.152737 6.551427 5.208238 4.970001 7.282989 22 H 9.472436 8.815392 7.435043 7.059452 9.490612 23 H 10.454332 9.927502 8.588471 8.322334 10.665423 24 H 9.474664 9.175528 7.984753 7.956161 9.999830 25 H 7.154083 7.032616 5.971712 6.187583 7.942611 26 O 5.411834 5.418538 4.419228 4.857184 6.425853 27 H 5.946059 5.808919 4.730274 5.011397 6.750087 28 H 5.045735 5.032792 4.052965 4.512240 6.031442 11 12 13 14 15 11 H 0.000000 12 H 2.484289 0.000000 13 H 4.293572 2.468435 0.000000 14 O 6.070421 5.751172 3.989951 0.000000 15 C 7.726181 6.514706 4.130865 2.858268 0.000000 16 C 8.476640 7.140584 4.820534 4.017525 1.399617 17 C 9.826463 8.536118 6.203634 4.963058 2.431913 18 C 10.460078 9.298087 6.907370 5.020144 2.810793 19 C 9.868914 8.833488 6.449696 4.149185 2.428480 20 C 8.527001 7.496251 5.137458 2.956278 1.402970 21 H 8.228664 7.355659 5.104885 2.588871 2.161502 22 H 10.557551 9.629274 7.275180 4.666876 3.409729 23 H 11.527034 10.378427 7.987482 6.001322 3.897549 24 H 10.485255 9.135532 6.879629 5.916535 3.412516 25 H 8.134189 6.684043 4.505419 4.469861 2.153882 26 O 6.416381 4.845085 2.450051 3.285649 2.458925 27 H 6.959802 5.564747 3.277631 3.226455 2.569257 28 H 6.051420 4.582758 2.292313 3.188861 2.131189 16 17 18 19 20 16 C 0.000000 17 C 1.395646 0.000000 18 C 2.415803 1.394879 0.000000 19 C 2.782631 2.413666 1.396859 0.000000 20 C 2.410865 2.790364 2.420478 1.394041 0.000000 21 H 3.398962 3.875660 3.399442 2.146954 1.085676 22 H 3.869368 3.399936 2.157165 1.086759 2.150131 23 H 3.402343 2.156874 1.086757 2.157779 3.404916 24 H 2.153472 1.086726 2.157253 3.401425 3.877070 25 H 1.087805 2.152316 3.399312 3.870418 3.397732 26 O 3.474552 4.658281 5.034552 4.395615 3.122119 27 H 3.765557 4.766635 4.868168 4.013080 2.760833 28 H 2.560709 3.955212 4.774271 4.559407 3.424659 21 22 23 24 25 21 H 0.000000 22 H 2.465147 0.000000 23 H 4.294697 2.486758 0.000000 24 H 4.962352 4.302022 2.489047 0.000000 25 H 4.300584 4.957163 4.298153 2.473989 0.000000 26 O 3.075448 5.131720 6.086287 5.524978 3.668572 27 H 2.469341 4.586858 5.877076 5.725743 4.200656 28 H 3.808062 5.524898 5.838721 4.618437 2.285156 26 27 28 26 O 0.000000 27 H 0.971098 0.000000 28 H 2.011718 2.813655 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 0.481497 -0.645780 0.236243 2 6 0 -0.507446 0.540133 0.098286 3 6 0 -1.966901 0.226299 -0.029395 4 6 0 -2.498213 -1.060096 0.158687 5 6 0 -3.865905 -1.282765 0.002626 6 6 0 -4.714179 -0.229663 -0.345306 7 6 0 -4.193802 1.054876 -0.528664 8 6 0 -2.830623 1.281389 -0.367273 9 1 0 -2.405785 2.270718 -0.502512 10 1 0 -4.852278 1.876614 -0.796989 11 1 0 -5.778998 -0.408224 -0.470349 12 1 0 -4.270231 -2.279316 0.157607 13 1 0 -1.854057 -1.877128 0.463422 14 8 0 -0.115370 1.697013 0.113864 15 6 0 1.932324 -0.293575 -0.005322 16 6 0 2.662443 -0.994714 -0.971892 17 6 0 4.016533 -0.728693 -1.180460 18 6 0 4.660593 0.243834 -0.415565 19 6 0 3.942374 0.949896 0.552347 20 6 0 2.588276 0.686996 0.753976 21 1 0 2.035977 1.265786 1.487909 22 1 0 4.435789 1.714454 1.146518 23 1 0 5.715350 0.453173 -0.572744 24 1 0 4.566363 -1.283955 -1.935671 25 1 0 2.166989 -1.759930 -1.565433 26 8 0 0.260965 -1.245431 1.526619 27 1 0 0.647436 -0.651458 2.190597 28 1 0 0.186861 -1.422219 -0.475946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6030755 0.2523221 0.2390392 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 985.9200202320 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004218 0.000292 -0.000239 Ang= -0.49 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) = -691.146199199 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000354457 0.000361564 -0.000289841 2 6 -0.000151598 0.000035763 0.000272823 3 6 -0.000092734 -0.000063727 0.000046527 4 6 0.000077941 0.000041252 -0.000053692 5 6 0.000004590 0.000018340 0.000042966 6 6 0.000011989 -0.000002826 -0.000034385 7 6 -0.000042692 0.000013910 -0.000010740 8 6 0.000023309 -0.000018513 0.000043376 9 1 -0.000007978 0.000016850 -0.000004131 10 1 0.000002499 -0.000015163 -0.000000648 11 1 -0.000002150 0.000001491 -0.000001209 12 1 0.000005084 0.000019462 -0.000001862 13 1 -0.000071653 -0.000036296 -0.000044168 14 8 0.000119759 -0.000030883 -0.000095620 15 6 -0.000028796 -0.000287936 -0.000160759 16 6 -0.000002537 0.000073747 0.000073867 17 6 -0.000073744 0.000046097 -0.000021220 18 6 0.000043721 -0.000054087 0.000009370 19 6 0.000039527 0.000053488 0.000022837 20 6 -0.000062049 0.000091742 0.000036894 21 1 0.000026570 -0.000027353 0.000037051 22 1 -0.000014210 -0.000018808 -0.000001897 23 1 0.000005595 -0.000018124 -0.000005923 24 1 -0.000015123 -0.000000135 -0.000017292 25 1 0.000010000 0.000020115 -0.000004160 26 8 -0.000245933 -0.000051847 0.000053353 27 1 0.000020476 -0.000100036 0.000001372 28 1 0.000065680 -0.000068085 0.000107108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361564 RMS 0.000095153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287309 RMS 0.000058783 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 7 8 9 10 11 12 13 DE= -4.23D-06 DEPred=-7.01D-06 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.3403D+00 2.3434D-01 Trust test= 6.03D-01 RLast= 7.81D-02 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00258 0.00809 0.00877 0.01618 Eigenvalues --- 0.01686 0.02014 0.02097 0.02111 0.02118 Eigenvalues --- 0.02126 0.02136 0.02138 0.02139 0.02143 Eigenvalues --- 0.02144 0.02150 0.02152 0.02153 0.02156 Eigenvalues --- 0.02167 0.02193 0.03810 0.05499 0.07113 Eigenvalues --- 0.09088 0.15606 0.15924 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16024 Eigenvalues --- 0.16099 0.16476 0.17268 0.21565 0.21956 Eigenvalues --- 0.22004 0.22018 0.22064 0.23472 0.23612 Eigenvalues --- 0.24279 0.24954 0.26105 0.28353 0.29381 Eigenvalues --- 0.31924 0.33489 0.34422 0.35027 0.35171 Eigenvalues --- 0.35174 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35378 0.35427 0.37318 0.40432 0.41591 Eigenvalues --- 0.41902 0.42117 0.42803 0.45277 0.45593 Eigenvalues --- 0.45975 0.46199 0.46268 0.46424 0.46903 Eigenvalues --- 0.46925 0.53593 0.96338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12288875D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96149 0.46035 -0.57129 0.00802 0.14142 Iteration 1 RMS(Cart)= 0.00255121 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92964 0.00014 0.00051 0.00038 0.00089 2.93054 R2 2.85799 0.00009 0.00036 0.00000 0.00036 2.85835 R3 2.72100 -0.00025 -0.00033 -0.00051 -0.00084 2.72016 R4 2.06740 0.00008 0.00014 0.00013 0.00026 2.06766 R5 2.83131 -0.00009 -0.00014 -0.00015 -0.00029 2.83103 R6 2.30852 -0.00015 -0.00002 -0.00016 -0.00018 2.30834 R7 2.65403 0.00002 0.00008 0.00002 0.00009 2.65412 R8 2.65464 0.00000 0.00009 -0.00004 0.00004 2.65468 R9 2.63515 0.00001 0.00005 -0.00004 0.00001 2.63516 R10 2.04871 0.00004 0.00019 -0.00006 0.00012 2.04883 R11 2.63862 -0.00001 -0.00006 0.00001 -0.00005 2.63857 R12 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R13 2.64187 0.00003 0.00007 0.00001 0.00009 2.64196 R14 2.05395 0.00000 -0.00002 0.00001 -0.00001 2.05394 R15 2.62911 -0.00003 -0.00008 -0.00003 -0.00011 2.62899 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05063 0.00001 -0.00002 0.00005 0.00003 2.05066 R18 2.64489 -0.00010 0.00002 -0.00027 -0.00025 2.64465 R19 2.65123 0.00006 0.00002 0.00021 0.00023 2.65146 R20 2.63739 0.00006 0.00005 0.00006 0.00011 2.63749 R21 2.05565 -0.00001 -0.00003 0.00001 -0.00003 2.05563 R22 2.63594 -0.00005 0.00000 -0.00010 -0.00010 2.63584 R23 2.05361 0.00001 0.00001 0.00002 0.00002 2.05364 R24 2.63968 0.00002 -0.00004 0.00008 0.00004 2.63972 R25 2.05367 0.00000 0.00002 -0.00001 0.00001 2.05368 R26 2.63436 -0.00005 0.00000 -0.00004 -0.00004 2.63432 R27 2.05368 0.00000 -0.00002 0.00000 -0.00002 2.05366 R28 2.05163 0.00000 -0.00011 0.00005 -0.00006 2.05157 R29 1.83511 -0.00010 -0.00016 -0.00006 -0.00023 1.83488 A1 2.00378 -0.00015 -0.00024 -0.00028 -0.00052 2.00327 A2 1.87614 0.00017 0.00022 0.00078 0.00100 1.87714 A3 1.88933 -0.00005 -0.00101 -0.00015 -0.00116 1.88817 A4 1.96823 -0.00009 -0.00101 0.00009 -0.00092 1.96731 A5 1.89616 0.00012 0.00102 -0.00027 0.00076 1.89692 A6 1.81994 0.00002 0.00111 -0.00018 0.00094 1.82088 A7 2.05865 -0.00007 -0.00051 0.00008 -0.00042 2.05823 A8 2.11595 0.00001 0.00030 0.00005 0.00035 2.11630 A9 2.10841 0.00006 0.00019 -0.00013 0.00007 2.10848 A10 2.15191 -0.00012 -0.00041 -0.00008 -0.00048 2.15142 A11 2.05115 0.00007 0.00034 -0.00002 0.00032 2.05147 A12 2.08008 0.00005 0.00007 0.00010 0.00018 2.08025 A13 2.09707 -0.00003 -0.00007 -0.00006 -0.00013 2.09695 A14 2.09803 -0.00005 -0.00038 0.00006 -0.00032 2.09771 A15 2.08734 0.00008 0.00045 0.00002 0.00047 2.08781 A16 2.09822 -0.00001 -0.00001 -0.00002 -0.00004 2.09818 A17 2.08916 0.00001 0.00002 0.00002 0.00003 2.08920 A18 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A19 2.09386 0.00002 0.00006 0.00005 0.00011 2.09397 A20 2.09432 -0.00001 -0.00009 0.00002 -0.00007 2.09425 A21 2.09500 -0.00001 0.00003 -0.00008 -0.00004 2.09495 A22 2.09335 0.00000 0.00001 -0.00002 -0.00001 2.09334 A23 2.09630 -0.00001 0.00000 -0.00003 -0.00003 2.09627 A24 2.09353 0.00000 -0.00001 0.00005 0.00004 2.09358 A25 2.10372 -0.00003 -0.00006 -0.00006 -0.00012 2.10360 A26 2.06464 0.00001 -0.00015 0.00008 -0.00007 2.06457 A27 2.11481 0.00002 0.00021 -0.00002 0.00019 2.11500 A28 2.08756 0.00026 0.00122 -0.00002 0.00120 2.08876 A29 2.12332 -0.00029 -0.00124 -0.00012 -0.00136 2.12196 A30 2.07143 0.00002 0.00002 0.00012 0.00015 2.07158 A31 2.11045 -0.00003 -0.00013 -0.00004 -0.00017 2.11029 A32 2.08473 0.00000 -0.00003 -0.00004 -0.00007 2.08467 A33 2.08799 0.00003 0.00016 0.00008 0.00023 2.08822 A34 2.09316 0.00001 0.00003 0.00003 0.00006 2.09322 A35 2.09134 0.00002 0.00013 0.00001 0.00014 2.09148 A36 2.09868 -0.00003 -0.00015 -0.00005 -0.00020 2.09848 A37 2.08861 0.00002 0.00015 -0.00001 0.00014 2.08875 A38 2.09801 -0.00003 -0.00011 -0.00010 -0.00021 2.09780 A39 2.09657 0.00000 -0.00004 0.00011 0.00007 2.09664 A40 2.09940 -0.00003 -0.00022 0.00004 -0.00018 2.09922 A41 2.09555 0.00000 0.00004 -0.00008 -0.00003 2.09552 A42 2.08819 0.00003 0.00018 0.00004 0.00022 2.08840 A43 2.10329 0.00001 0.00015 -0.00015 0.00000 2.10329 A44 2.09512 -0.00005 -0.00027 -0.00007 -0.00033 2.09478 A45 2.08446 0.00004 0.00012 0.00020 0.00032 2.08478 A46 1.87241 -0.00005 -0.00041 -0.00012 -0.00053 1.87188 D1 2.87240 0.00002 0.00033 -0.00132 -0.00099 2.87140 D2 -0.28893 0.00001 -0.00010 -0.00109 -0.00119 -0.29012 D3 -1.20549 -0.00008 -0.00100 -0.00078 -0.00178 -1.20727 D4 1.91636 -0.00008 -0.00142 -0.00055 -0.00197 1.91439 D5 0.75096 0.00001 -0.00008 -0.00067 -0.00076 0.75020 D6 -2.41037 0.00000 -0.00050 -0.00045 -0.00095 -2.41132 D7 -2.17326 0.00003 -0.00249 -0.00015 -0.00264 -2.17590 D8 1.01380 0.00002 -0.00277 0.00046 -0.00231 1.01150 D9 1.95292 -0.00001 -0.00176 -0.00107 -0.00283 1.95009 D10 -1.14320 -0.00002 -0.00204 -0.00046 -0.00250 -1.14570 D11 -0.05555 -0.00006 -0.00319 -0.00073 -0.00392 -0.05948 D12 3.13151 -0.00007 -0.00347 -0.00012 -0.00359 3.12792 D13 -1.30129 0.00004 -0.00215 -0.00253 -0.00468 -1.30597 D14 0.92485 -0.00009 -0.00301 -0.00223 -0.00524 0.91961 D15 2.97874 0.00001 -0.00161 -0.00261 -0.00423 2.97451 D16 0.16296 -0.00001 0.00090 -0.00029 0.00062 0.16358 D17 -2.96769 -0.00002 0.00003 -0.00075 -0.00072 -2.96841 D18 -2.95898 0.00000 0.00132 -0.00052 0.00081 -2.95817 D19 0.19355 -0.00001 0.00045 -0.00098 -0.00053 0.19302 D20 -3.12376 -0.00002 -0.00086 -0.00041 -0.00127 -3.12503 D21 0.05937 -0.00004 -0.00103 -0.00086 -0.00189 0.05748 D22 0.00673 0.00000 0.00002 0.00007 0.00009 0.00682 D23 -3.09333 -0.00002 -0.00015 -0.00039 -0.00053 -3.09386 D24 3.11888 0.00001 0.00061 0.00025 0.00085 3.11973 D25 -0.01770 0.00000 0.00025 0.00030 0.00055 -0.01715 D26 -0.01224 0.00000 -0.00023 -0.00020 -0.00043 -0.01267 D27 3.13436 -0.00001 -0.00059 -0.00014 -0.00073 3.13363 D28 0.00340 0.00001 0.00023 0.00004 0.00027 0.00367 D29 -3.13317 0.00000 -0.00019 0.00029 0.00010 -3.13307 D30 3.10371 0.00002 0.00038 0.00050 0.00087 3.10458 D31 -0.03286 0.00002 -0.00005 0.00075 0.00070 -0.03216 D32 -0.00817 0.00000 -0.00027 -0.00002 -0.00030 -0.00847 D33 3.13682 -0.00001 -0.00055 0.00028 -0.00027 3.13655 D34 3.12838 0.00000 0.00015 -0.00027 -0.00012 3.12826 D35 -0.00981 0.00000 -0.00013 0.00003 -0.00009 -0.00991 D36 0.00269 0.00000 0.00006 -0.00011 -0.00005 0.00264 D37 -3.13888 0.00000 0.00027 -0.00019 0.00009 -3.13879 D38 3.14088 0.00000 0.00034 -0.00042 -0.00007 3.14081 D39 -0.00069 0.00000 0.00055 -0.00049 0.00006 -0.00063 D40 0.00757 0.00001 0.00019 0.00022 0.00041 0.00798 D41 -3.13918 0.00001 0.00056 0.00016 0.00072 -3.13846 D42 -3.13404 0.00000 -0.00002 0.00030 0.00028 -3.13377 D43 0.00239 0.00001 0.00035 0.00024 0.00059 0.00298 D44 -3.09692 0.00001 0.00058 0.00021 0.00079 -3.09613 D45 0.04066 0.00000 0.00001 0.00030 0.00031 0.04097 D46 0.00055 0.00001 0.00082 -0.00039 0.00043 0.00098 D47 3.13813 0.00000 0.00025 -0.00029 -0.00005 3.13808 D48 3.09024 0.00001 -0.00036 -0.00029 -0.00064 3.08960 D49 -0.07860 0.00000 -0.00027 -0.00081 -0.00107 -0.07966 D50 -0.00628 -0.00001 -0.00066 0.00032 -0.00034 -0.00662 D51 3.10806 -0.00002 -0.00057 -0.00020 -0.00077 3.10730 D52 0.00483 -0.00001 -0.00053 0.00020 -0.00033 0.00450 D53 3.14141 -0.00001 -0.00033 0.00000 -0.00033 3.14109 D54 -3.13275 0.00001 0.00005 0.00010 0.00015 -3.13260 D55 0.00384 0.00000 0.00024 -0.00009 0.00015 0.00399 D56 -0.00448 0.00000 0.00006 0.00007 0.00013 -0.00435 D57 3.13934 0.00000 0.00026 -0.00023 0.00003 3.13937 D58 -3.14104 0.00000 -0.00014 0.00027 0.00013 -3.14091 D59 0.00278 0.00000 0.00006 -0.00003 0.00003 0.00281 D60 -0.00122 0.00000 0.00010 -0.00014 -0.00004 -0.00127 D61 -3.13316 0.00001 0.00028 -0.00006 0.00022 -3.13293 D62 3.13814 0.00000 -0.00010 0.00016 0.00006 3.13820 D63 0.00621 0.00001 0.00008 0.00024 0.00032 0.00653 D64 0.00667 0.00001 0.00021 -0.00006 0.00015 0.00682 D65 -3.10784 0.00002 0.00012 0.00046 0.00058 -3.10725 D66 3.13864 0.00000 0.00003 -0.00014 -0.00012 3.13853 D67 0.02413 0.00001 -0.00006 0.00038 0.00032 0.02445 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011099 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-1.610485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023002 -0.033074 0.042002 2 6 0 0.042885 0.344930 1.544556 3 6 0 1.353750 0.184019 2.251726 4 6 0 2.557026 -0.105188 1.587569 5 6 0 3.737560 -0.260942 2.313252 6 6 0 3.729494 -0.134730 3.703782 7 6 0 2.536836 0.158737 4.371633 8 6 0 1.358761 0.321528 3.649769 9 1 0 0.422382 0.552437 4.147217 10 1 0 2.528612 0.260011 5.453535 11 1 0 4.650892 -0.261499 4.266190 12 1 0 4.665841 -0.476718 1.791376 13 1 0 2.580410 -0.170975 0.505623 14 8 0 -0.935458 0.780737 2.131947 15 6 0 -1.421753 -0.199104 -0.509180 16 6 0 -1.780313 -1.395628 -1.140313 17 6 0 -3.046169 -1.556650 -1.705702 18 6 0 -3.970981 -0.513973 -1.650192 19 6 0 -3.624514 0.685109 -1.022950 20 6 0 -2.361853 0.840960 -0.453132 21 1 0 -2.117943 1.766612 0.059018 22 1 0 -4.342959 1.498710 -0.968983 23 1 0 -4.957118 -0.633996 -2.090854 24 1 0 -3.305917 -2.493162 -2.191991 25 1 0 -1.059780 -2.208816 -1.193664 26 8 0 0.748989 0.940471 -0.684801 27 1 0 0.224767 1.757100 -0.718040 28 1 0 0.522707 -0.970987 -0.098384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550773 0.000000 3 C 2.612557 1.498114 0.000000 4 C 3.008409 2.554479 1.404500 0.000000 5 C 4.399128 3.822119 2.425763 1.394466 0.000000 6 C 5.244063 4.299234 2.802540 2.419486 1.396270 7 C 5.033415 3.774496 2.427826 2.796619 2.419670 8 C 3.879561 2.482740 1.404798 2.422931 2.790023 9 H 4.170609 2.638356 2.143844 3.397201 3.874973 10 H 5.990102 4.633160 3.411402 3.883282 3.405045 11 H 6.304064 5.385979 3.889434 3.403486 2.155956 12 H 5.024179 4.701888 3.408584 2.150970 1.086563 13 H 2.647964 2.790085 2.163236 1.084196 2.148165 14 O 2.421308 1.221519 2.368732 3.643989 4.791144 15 C 1.512571 2.580498 3.933548 4.498429 5.881195 16 C 2.518445 3.682678 4.880939 5.283852 6.607688 17 C 3.809894 4.870569 6.168505 6.659443 7.990609 18 C 4.322190 5.201467 6.638141 7.298293 8.671477 19 C 3.823716 4.489725 5.979775 6.756539 8.137898 20 C 2.545451 3.165371 4.642578 5.408792 6.787482 21 H 2.761871 2.982814 4.400592 5.262645 6.593895 22 H 4.693664 5.185048 6.674869 7.531152 8.897428 23 H 5.408852 6.258956 7.704167 8.382887 9.753601 24 H 4.671219 5.764636 6.973264 7.373032 8.653935 25 H 2.708437 3.903247 4.839575 5.024121 6.253570 26 O 1.439445 2.413148 3.092110 3.086432 4.400371 27 H 1.960555 2.673321 3.545236 3.771390 5.059737 28 H 1.094160 2.158963 2.747305 2.780378 4.081107 6 7 8 9 10 6 C 0.000000 7 C 1.398063 0.000000 8 C 2.414842 1.391204 0.000000 9 H 3.406732 2.162470 1.085163 0.000000 10 H 2.158605 1.086664 2.150793 2.495633 0.000000 11 H 1.086898 2.157996 3.399708 4.307776 2.487133 12 H 2.156618 3.405025 3.876545 4.961461 4.303711 13 H 3.398519 3.880288 3.408905 4.294370 4.966917 14 O 5.007047 4.178504 2.788924 2.440731 4.827410 15 C 6.654964 6.294506 5.029828 5.064355 7.167297 16 C 7.443997 7.171846 5.978904 6.050190 8.049026 17 C 8.786011 8.428909 7.184152 7.122904 9.253817 18 C 9.386490 8.891940 7.562659 7.351791 9.659540 19 C 8.780408 8.206146 6.841018 6.567009 8.943519 20 C 7.438845 6.909482 5.562965 5.385019 7.690440 21 H 7.147861 6.546057 5.202809 4.963954 7.277440 22 H 9.469285 8.811883 7.431571 7.055453 9.486918 23 H 10.453913 9.927311 8.588254 8.322270 10.665515 24 H 9.477307 9.178861 7.987982 7.959991 10.003788 25 H 7.157091 7.036581 5.975853 6.192441 7.947133 26 O 5.412867 5.419873 4.420792 4.858564 6.427228 27 H 5.951021 5.814224 4.735458 5.016074 6.755540 28 H 5.043737 5.031306 4.051942 4.511765 6.030160 11 12 13 14 15 11 H 0.000000 12 H 2.484200 0.000000 13 H 4.293827 2.468940 0.000000 14 O 6.070301 5.750803 3.988986 0.000000 15 C 7.725611 6.513711 4.128913 2.858693 0.000000 16 C 8.478026 7.140875 4.819210 4.019705 1.399487 17 C 9.827801 8.536446 6.202294 4.964477 2.431733 18 C 10.459638 9.297337 6.905499 5.019487 2.810626 19 C 9.866783 8.831776 6.447519 4.146510 2.428570 20 C 8.524436 7.494170 5.135094 2.953111 1.403091 21 H 8.223785 7.352096 5.101785 2.582102 2.161381 22 H 10.554370 9.627065 7.272919 4.662866 3.409903 23 H 11.526691 10.377754 7.985638 6.000605 3.897387 24 H 10.488052 9.136859 6.878846 5.918947 3.412423 25 H 8.137187 6.685309 4.504592 4.473540 2.153713 26 O 6.417311 4.845782 2.450821 3.285870 2.457965 27 H 6.964759 5.568685 3.280835 3.228286 2.565421 28 H 6.049363 4.580508 2.288883 3.188912 2.132013 16 17 18 19 20 16 C 0.000000 17 C 1.395702 0.000000 18 C 2.415847 1.394824 0.000000 19 C 2.782861 2.413735 1.396878 0.000000 20 C 2.410961 2.790297 2.420349 1.394021 0.000000 21 H 3.398845 3.875553 3.399444 2.147106 1.085643 22 H 3.869587 3.399948 2.157152 1.086749 2.150237 23 H 3.402308 2.156700 1.086763 2.157843 3.404853 24 H 2.153619 1.086739 2.157092 3.401407 3.877017 25 H 1.087791 2.152498 3.399412 3.870634 3.397781 26 O 3.473071 4.656295 5.032446 4.393983 3.121044 27 H 3.760100 4.759773 4.861171 4.007380 2.756826 28 H 2.563169 3.957695 4.776003 4.560364 3.424863 21 22 23 24 25 21 H 0.000000 22 H 2.465615 0.000000 23 H 4.294855 2.486809 0.000000 24 H 4.962258 4.301889 2.488613 0.000000 25 H 4.300342 4.957368 4.298169 2.474398 0.000000 26 O 3.074910 5.130334 6.084044 5.523018 3.667232 27 H 2.468238 4.581906 5.869743 5.718652 4.195803 28 H 3.806869 5.525581 5.840546 4.621533 2.288257 26 27 28 26 O 0.000000 27 H 0.970977 0.000000 28 H 2.012152 2.813396 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 0.481125 -0.646400 0.236016 2 6 0 -0.507619 0.540271 0.097840 3 6 0 -1.966869 0.226422 -0.030368 4 6 0 -2.497679 -1.060159 0.158227 5 6 0 -3.865458 -1.283067 0.003217 6 6 0 -4.714068 -0.230182 -0.344437 7 6 0 -4.194131 1.054518 -0.528260 8 6 0 -2.830999 1.281432 -0.367549 9 1 0 -2.406406 2.270927 -0.502463 10 1 0 -4.853015 1.876021 -0.796295 11 1 0 -5.778904 -0.409011 -0.468898 12 1 0 -4.269547 -2.279649 0.158641 13 1 0 -1.852633 -1.876941 0.461976 14 8 0 -0.115566 1.697054 0.113888 15 6 0 1.932000 -0.294206 -0.006460 16 6 0 2.663833 -0.996868 -0.970435 17 6 0 4.018044 -0.730124 -1.177662 18 6 0 4.660135 0.244831 -0.414303 19 6 0 3.940100 0.952692 0.550970 20 6 0 2.585986 0.689014 0.751330 21 1 0 2.031717 1.269224 1.482605 22 1 0 4.432106 1.719261 1.143697 23 1 0 5.714943 0.454551 -0.570671 24 1 0 4.569632 -1.286690 -1.930648 25 1 0 2.169778 -1.764048 -1.562579 26 8 0 0.262663 -1.245452 1.526525 27 1 0 0.654160 -0.653189 2.188908 28 1 0 0.184983 -1.422315 -0.476333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031617 0.2523831 0.2390342 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 985.9547679059 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 0.000016 -0.000085 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.146201209 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000087297 0.000065964 -0.000103943 2 6 -0.000043234 0.000040769 0.000056031 3 6 -0.000000169 -0.000001945 0.000028689 4 6 -0.000003570 0.000013533 -0.000015627 5 6 0.000005292 -0.000002438 -0.000004811 6 6 -0.000000415 0.000006782 -0.000006445 7 6 0.000002766 0.000004778 0.000000518 8 6 -0.000005962 -0.000015660 -0.000016575 9 1 0.000001132 -0.000002789 0.000003064 10 1 0.000004524 -0.000011645 0.000000839 11 1 0.000000950 0.000005570 0.000002244 12 1 0.000003834 0.000014345 0.000001481 13 1 -0.000002775 -0.000007411 0.000006847 14 8 0.000027499 -0.000020094 -0.000016263 15 6 -0.000008173 -0.000108719 -0.000012079 16 6 0.000035911 0.000039625 0.000028391 17 6 -0.000036803 0.000010758 -0.000011234 18 6 0.000008207 -0.000033574 -0.000014278 19 6 0.000041124 0.000010059 0.000029562 20 6 -0.000073041 0.000054125 -0.000011910 21 1 -0.000000626 -0.000011388 0.000008303 22 1 -0.000008803 -0.000005621 -0.000000173 23 1 0.000001925 -0.000005694 0.000000717 24 1 0.000004387 -0.000002667 -0.000002923 25 1 0.000003505 -0.000000051 -0.000003931 26 8 -0.000045909 -0.000049332 0.000072870 27 1 0.000004274 0.000015680 -0.000015943 28 1 -0.000003146 -0.000002962 -0.000003422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108719 RMS 0.000029678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073178 RMS 0.000013200 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 7 8 9 10 11 12 13 14 DE= -2.01D-06 DEPred=-1.61D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.3403D+00 3.8055D-02 Trust test= 1.25D+00 RLast= 1.27D-02 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00280 0.00796 0.00859 0.01620 Eigenvalues --- 0.01667 0.01987 0.02092 0.02104 0.02115 Eigenvalues --- 0.02127 0.02133 0.02138 0.02140 0.02143 Eigenvalues --- 0.02145 0.02150 0.02153 0.02155 0.02159 Eigenvalues --- 0.02165 0.02185 0.03840 0.05225 0.07206 Eigenvalues --- 0.09054 0.15418 0.15827 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16067 0.16581 0.17412 0.21474 0.21965 Eigenvalues --- 0.22005 0.22020 0.22067 0.23088 0.23496 Eigenvalues --- 0.24095 0.24938 0.26022 0.28450 0.29816 Eigenvalues --- 0.32006 0.33538 0.34375 0.35028 0.35172 Eigenvalues --- 0.35174 0.35185 0.35205 0.35216 0.35236 Eigenvalues --- 0.35387 0.35492 0.37237 0.39975 0.41592 Eigenvalues --- 0.41890 0.42123 0.42688 0.45282 0.45539 Eigenvalues --- 0.45972 0.46124 0.46298 0.46326 0.46922 Eigenvalues --- 0.47101 0.53578 0.95948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.71507629D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13780 -0.12293 -0.06445 0.07205 -0.02247 Iteration 1 RMS(Cart)= 0.00040136 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93054 0.00004 0.00012 0.00010 0.00023 2.93076 R2 2.85835 0.00003 0.00005 0.00007 0.00013 2.85847 R3 2.72016 -0.00007 -0.00012 -0.00014 -0.00026 2.71990 R4 2.06766 0.00000 0.00003 0.00000 0.00003 2.06769 R5 2.83103 0.00001 -0.00004 0.00006 0.00001 2.83104 R6 2.30834 -0.00004 -0.00003 -0.00002 -0.00005 2.30829 R7 2.65412 0.00001 0.00001 0.00001 0.00002 2.65414 R8 2.65468 -0.00001 0.00000 -0.00002 -0.00002 2.65466 R9 2.63516 0.00000 0.00000 0.00001 0.00001 2.63517 R10 2.04883 -0.00001 0.00001 -0.00002 -0.00001 2.04882 R11 2.63857 0.00000 0.00000 -0.00001 -0.00001 2.63856 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.64196 0.00000 0.00001 -0.00001 0.00000 2.64196 R14 2.05394 0.00000 0.00000 0.00001 0.00000 2.05394 R15 2.62899 0.00001 -0.00001 0.00002 0.00001 2.62900 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05066 0.00000 0.00001 -0.00001 0.00000 2.05066 R18 2.64465 -0.00004 -0.00004 -0.00007 -0.00011 2.64454 R19 2.65146 0.00006 0.00004 0.00011 0.00014 2.65160 R20 2.63749 0.00003 0.00001 0.00005 0.00007 2.63756 R21 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R22 2.63584 -0.00002 -0.00002 -0.00004 -0.00005 2.63578 R23 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R24 2.63972 0.00002 0.00001 0.00004 0.00005 2.63977 R25 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R26 2.63432 -0.00003 -0.00001 -0.00007 -0.00008 2.63424 R27 2.05366 0.00000 0.00000 0.00001 0.00001 2.05367 R28 2.05157 0.00000 -0.00001 0.00000 -0.00001 2.05156 R29 1.83488 0.00001 -0.00003 0.00003 0.00000 1.83488 A1 2.00327 -0.00002 -0.00004 -0.00011 -0.00015 2.00312 A2 1.87714 -0.00001 0.00012 0.00000 0.00011 1.87725 A3 1.88817 0.00000 -0.00013 -0.00005 -0.00017 1.88799 A4 1.96731 0.00003 -0.00006 0.00022 0.00016 1.96746 A5 1.89692 -0.00001 0.00004 -0.00009 -0.00005 1.89686 A6 1.82088 0.00000 0.00008 0.00004 0.00012 1.82100 A7 2.05823 -0.00003 -0.00004 -0.00010 -0.00014 2.05808 A8 2.11630 0.00001 0.00006 0.00000 0.00006 2.11637 A9 2.10848 0.00001 -0.00001 0.00010 0.00008 2.10856 A10 2.15142 -0.00002 -0.00006 -0.00006 -0.00013 2.15130 A11 2.05147 0.00002 0.00004 0.00007 0.00011 2.05158 A12 2.08025 0.00000 0.00003 -0.00001 0.00002 2.08027 A13 2.09695 0.00000 -0.00002 0.00002 0.00001 2.09695 A14 2.09771 0.00000 -0.00003 0.00001 -0.00002 2.09769 A15 2.08781 0.00000 0.00005 -0.00003 0.00002 2.08783 A16 2.09818 -0.00001 -0.00001 -0.00002 -0.00003 2.09816 A17 2.08920 0.00001 0.00001 0.00004 0.00004 2.08924 A18 2.09579 0.00000 0.00000 -0.00002 -0.00002 2.09578 A19 2.09397 0.00000 0.00002 0.00000 0.00002 2.09399 A20 2.09425 0.00000 -0.00001 0.00002 0.00001 2.09427 A21 2.09495 -0.00001 -0.00001 -0.00002 -0.00003 2.09492 A22 2.09334 0.00000 0.00000 0.00001 0.00001 2.09335 A23 2.09627 -0.00001 -0.00001 -0.00004 -0.00005 2.09622 A24 2.09358 0.00000 0.00001 0.00003 0.00004 2.09361 A25 2.10360 0.00000 -0.00002 0.00000 -0.00002 2.10358 A26 2.06457 0.00000 0.00000 0.00001 0.00001 2.06459 A27 2.11500 0.00000 0.00002 -0.00001 0.00001 2.11501 A28 2.08876 0.00000 0.00011 0.00001 0.00011 2.08887 A29 2.12196 -0.00001 -0.00012 -0.00001 -0.00014 2.12182 A30 2.07158 0.00000 0.00002 0.00001 0.00002 2.07160 A31 2.11029 0.00000 -0.00001 0.00000 -0.00002 2.11027 A32 2.08467 0.00000 -0.00001 0.00002 0.00001 2.08468 A33 2.08822 0.00000 0.00002 -0.00002 0.00001 2.08823 A34 2.09322 0.00000 0.00001 0.00000 0.00000 2.09322 A35 2.09148 0.00000 0.00002 -0.00001 0.00000 2.09148 A36 2.09848 0.00000 -0.00002 0.00001 -0.00001 2.09847 A37 2.08875 0.00000 0.00001 0.00000 0.00002 2.08877 A38 2.09780 0.00000 -0.00003 0.00001 -0.00002 2.09778 A39 2.09664 0.00000 0.00001 -0.00001 0.00000 2.09664 A40 2.09922 0.00000 -0.00001 0.00001 0.00000 2.09921 A41 2.09552 -0.00001 -0.00001 -0.00003 -0.00004 2.09548 A42 2.08840 0.00000 0.00002 0.00002 0.00005 2.08845 A43 2.10329 -0.00001 -0.00001 -0.00002 -0.00002 2.10327 A44 2.09478 0.00000 -0.00003 -0.00003 -0.00006 2.09472 A45 2.08478 0.00001 0.00004 0.00004 0.00008 2.08487 A46 1.87188 0.00004 -0.00006 0.00032 0.00026 1.87214 D1 2.87140 -0.00002 -0.00028 -0.00009 -0.00036 2.87104 D2 -0.29012 -0.00001 -0.00025 -0.00001 -0.00026 -0.29038 D3 -1.20727 0.00001 -0.00029 0.00012 -0.00018 -1.20745 D4 1.91439 0.00001 -0.00027 0.00019 -0.00007 1.91432 D5 0.75020 0.00000 -0.00020 0.00014 -0.00007 0.75014 D6 -2.41132 0.00000 -0.00018 0.00022 0.00004 -2.41128 D7 -2.17590 0.00001 0.00017 0.00026 0.00042 -2.17548 D8 1.01150 0.00001 0.00024 0.00020 0.00044 1.01194 D9 1.95009 0.00000 0.00009 0.00017 0.00026 1.95035 D10 -1.14570 0.00000 0.00017 0.00011 0.00028 -1.14542 D11 -0.05948 -0.00001 0.00000 0.00006 0.00006 -0.05942 D12 3.12792 0.00000 0.00008 0.00000 0.00007 3.12799 D13 -1.30597 0.00000 -0.00020 -0.00066 -0.00086 -1.30682 D14 0.91961 -0.00001 -0.00021 -0.00065 -0.00085 0.91876 D15 2.97451 0.00000 -0.00014 -0.00062 -0.00076 2.97374 D16 0.16358 0.00000 0.00015 0.00014 0.00029 0.16387 D17 -2.96841 0.00000 -0.00005 0.00033 0.00027 -2.96814 D18 -2.95817 0.00000 0.00012 0.00007 0.00019 -2.95798 D19 0.19302 0.00000 -0.00008 0.00025 0.00017 0.19319 D20 -3.12503 0.00000 -0.00018 -0.00011 -0.00029 -3.12532 D21 0.05748 -0.00001 -0.00027 -0.00018 -0.00044 0.05704 D22 0.00682 -0.00001 0.00002 -0.00030 -0.00027 0.00654 D23 -3.09386 -0.00001 -0.00006 -0.00036 -0.00042 -3.09428 D24 3.11973 0.00000 0.00012 0.00007 0.00020 3.11993 D25 -0.01715 0.00000 0.00010 -0.00002 0.00007 -0.01708 D26 -0.01267 0.00000 -0.00007 0.00025 0.00018 -0.01249 D27 3.13363 0.00000 -0.00010 0.00015 0.00006 3.13369 D28 0.00367 0.00000 0.00003 0.00011 0.00013 0.00381 D29 -3.13307 0.00000 0.00003 0.00015 0.00018 -3.13289 D30 3.10458 0.00000 0.00011 0.00017 0.00028 3.10487 D31 -0.03216 0.00001 0.00011 0.00022 0.00033 -0.03183 D32 -0.00847 0.00000 -0.00004 0.00013 0.00010 -0.00837 D33 3.13655 0.00000 -0.00001 -0.00001 -0.00002 3.13653 D34 3.12826 0.00000 -0.00004 0.00009 0.00005 3.12831 D35 -0.00991 0.00000 -0.00001 -0.00006 -0.00007 -0.00998 D36 0.00264 0.00000 -0.00001 -0.00018 -0.00019 0.00245 D37 -3.13879 0.00000 0.00000 -0.00024 -0.00023 -3.13903 D38 3.14081 0.00000 -0.00003 -0.00004 -0.00007 3.14074 D39 -0.00063 0.00000 -0.00002 -0.00009 -0.00011 -0.00074 D40 0.00798 0.00000 0.00006 -0.00001 0.00005 0.00803 D41 -3.13846 0.00000 0.00009 0.00009 0.00018 -3.13828 D42 -3.13377 0.00000 0.00005 0.00004 0.00009 -3.13367 D43 0.00298 0.00000 0.00008 0.00014 0.00022 0.00320 D44 -3.09613 0.00000 0.00005 0.00005 0.00010 -3.09604 D45 0.04097 0.00000 0.00002 0.00006 0.00008 0.04105 D46 0.00098 0.00000 -0.00003 0.00010 0.00008 0.00105 D47 3.13808 0.00000 -0.00006 0.00011 0.00006 3.13814 D48 3.08960 0.00000 -0.00005 -0.00006 -0.00011 3.08949 D49 -0.07966 0.00000 -0.00008 -0.00011 -0.00019 -0.07985 D50 -0.00662 0.00000 0.00002 -0.00012 -0.00010 -0.00672 D51 3.10730 0.00000 -0.00001 -0.00017 -0.00018 3.10712 D52 0.00450 0.00000 -0.00001 0.00003 0.00002 0.00452 D53 3.14109 0.00000 -0.00002 0.00003 0.00001 3.14109 D54 -3.13260 0.00000 0.00002 0.00002 0.00004 -3.13255 D55 0.00399 0.00000 0.00001 0.00002 0.00003 0.00402 D56 -0.00435 0.00000 0.00004 -0.00014 -0.00010 -0.00445 D57 3.13937 0.00000 -0.00002 0.00001 -0.00001 3.13936 D58 -3.14091 0.00000 0.00005 -0.00014 -0.00009 -3.14100 D59 0.00281 0.00000 0.00000 0.00001 0.00001 0.00281 D60 -0.00127 0.00000 -0.00004 0.00012 0.00008 -0.00119 D61 -3.13293 0.00000 -0.00001 0.00007 0.00006 -3.13287 D62 3.13820 0.00000 0.00002 -0.00003 -0.00001 3.13819 D63 0.00653 0.00000 0.00004 -0.00008 -0.00004 0.00650 D64 0.00682 0.00000 0.00001 0.00001 0.00002 0.00685 D65 -3.10725 0.00000 0.00004 0.00006 0.00010 -3.10715 D66 3.13853 0.00000 -0.00002 0.00006 0.00004 3.13857 D67 0.02445 0.00000 0.00001 0.00011 0.00012 0.02458 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.780242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5126 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4394 -DE/DX = -0.0001 ! ! R4 R(1,28) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4981 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2215 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4045 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4048 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0842 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3995 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4031 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0878 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3948 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0867 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3969 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.394 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0867 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0856 -DE/DX = 0.0 ! ! R29 R(26,27) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.7788 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.5522 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.184 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.7183 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.6853 -DE/DX = 0.0 ! ! A6 A(26,1,28) 104.3287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9277 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.2553 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2674 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5406 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1461 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.19 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6227 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.217 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7023 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0802 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9759 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9918 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.032 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9395 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1074 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.953 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5273 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2913 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.1808 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6772 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.5794 -DE/DX = 0.0 ! ! A30 A(16,15,20) 118.6928 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.9104 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.4427 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6464 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9328 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8328 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.2338 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6765 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.195 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1284 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2764 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0645 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6567 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5096 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0223 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.4493 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.2509 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 164.5194 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -16.6228 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -69.1714 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 109.6865 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 42.9835 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -138.1587 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -124.67 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 57.9544 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 111.7318 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -65.6438 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -3.4078 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 179.2166 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -74.8264 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 52.6898 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 170.4267 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 9.3725 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -170.0775 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -169.4907 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 11.0592 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.0509 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 3.2934 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.3905 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -177.2651 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.7474 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.9827 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.7259 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.544 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.2105 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5118 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 177.8795 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -1.8428 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4851 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7112 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.2361 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.5676 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.1515 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8395 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9551 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0359 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4573 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8204 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5517 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1706 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.3954 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 2.3476 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 0.0559 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.7989 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 177.0212 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -4.5644 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.3795 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.0349 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.2579 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.971 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.4846 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2285 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.2492 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.8728 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.9611 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1609 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.0726 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.5037 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.8055 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.3743 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.391 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -178.0325 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8245 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 1.401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023002 -0.033074 0.042002 2 6 0 0.042885 0.344930 1.544556 3 6 0 1.353750 0.184019 2.251726 4 6 0 2.557026 -0.105188 1.587569 5 6 0 3.737560 -0.260942 2.313252 6 6 0 3.729494 -0.134730 3.703782 7 6 0 2.536836 0.158737 4.371633 8 6 0 1.358761 0.321528 3.649769 9 1 0 0.422382 0.552437 4.147217 10 1 0 2.528612 0.260011 5.453535 11 1 0 4.650892 -0.261499 4.266190 12 1 0 4.665841 -0.476718 1.791376 13 1 0 2.580410 -0.170975 0.505623 14 8 0 -0.935458 0.780737 2.131947 15 6 0 -1.421753 -0.199104 -0.509180 16 6 0 -1.780313 -1.395628 -1.140313 17 6 0 -3.046169 -1.556650 -1.705702 18 6 0 -3.970981 -0.513973 -1.650192 19 6 0 -3.624514 0.685109 -1.022950 20 6 0 -2.361853 0.840960 -0.453132 21 1 0 -2.117943 1.766612 0.059018 22 1 0 -4.342959 1.498710 -0.968983 23 1 0 -4.957118 -0.633996 -2.090854 24 1 0 -3.305917 -2.493162 -2.191991 25 1 0 -1.059780 -2.208816 -1.193664 26 8 0 0.748989 0.940471 -0.684801 27 1 0 0.224767 1.757100 -0.718040 28 1 0 0.522707 -0.970987 -0.098384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550773 0.000000 3 C 2.612557 1.498114 0.000000 4 C 3.008409 2.554479 1.404500 0.000000 5 C 4.399128 3.822119 2.425763 1.394466 0.000000 6 C 5.244063 4.299234 2.802540 2.419486 1.396270 7 C 5.033415 3.774496 2.427826 2.796619 2.419670 8 C 3.879561 2.482740 1.404798 2.422931 2.790023 9 H 4.170609 2.638356 2.143844 3.397201 3.874973 10 H 5.990102 4.633160 3.411402 3.883282 3.405045 11 H 6.304064 5.385979 3.889434 3.403486 2.155956 12 H 5.024179 4.701888 3.408584 2.150970 1.086563 13 H 2.647964 2.790085 2.163236 1.084196 2.148165 14 O 2.421308 1.221519 2.368732 3.643989 4.791144 15 C 1.512571 2.580498 3.933548 4.498429 5.881195 16 C 2.518445 3.682678 4.880939 5.283852 6.607688 17 C 3.809894 4.870569 6.168505 6.659443 7.990609 18 C 4.322190 5.201467 6.638141 7.298293 8.671477 19 C 3.823716 4.489725 5.979775 6.756539 8.137898 20 C 2.545451 3.165371 4.642578 5.408792 6.787482 21 H 2.761871 2.982814 4.400592 5.262645 6.593895 22 H 4.693664 5.185048 6.674869 7.531152 8.897428 23 H 5.408852 6.258956 7.704167 8.382887 9.753601 24 H 4.671219 5.764636 6.973264 7.373032 8.653935 25 H 2.708437 3.903247 4.839575 5.024121 6.253570 26 O 1.439445 2.413148 3.092110 3.086432 4.400371 27 H 1.960555 2.673321 3.545236 3.771390 5.059737 28 H 1.094160 2.158963 2.747305 2.780378 4.081107 6 7 8 9 10 6 C 0.000000 7 C 1.398063 0.000000 8 C 2.414842 1.391204 0.000000 9 H 3.406732 2.162470 1.085163 0.000000 10 H 2.158605 1.086664 2.150793 2.495633 0.000000 11 H 1.086898 2.157996 3.399708 4.307776 2.487133 12 H 2.156618 3.405025 3.876545 4.961461 4.303711 13 H 3.398519 3.880288 3.408905 4.294370 4.966917 14 O 5.007047 4.178504 2.788924 2.440731 4.827410 15 C 6.654964 6.294506 5.029828 5.064355 7.167297 16 C 7.443997 7.171846 5.978904 6.050190 8.049026 17 C 8.786011 8.428909 7.184152 7.122904 9.253817 18 C 9.386490 8.891940 7.562659 7.351791 9.659540 19 C 8.780408 8.206146 6.841018 6.567009 8.943519 20 C 7.438845 6.909482 5.562965 5.385019 7.690440 21 H 7.147861 6.546057 5.202809 4.963954 7.277440 22 H 9.469285 8.811883 7.431571 7.055453 9.486918 23 H 10.453913 9.927311 8.588254 8.322270 10.665515 24 H 9.477307 9.178861 7.987982 7.959991 10.003788 25 H 7.157091 7.036581 5.975853 6.192441 7.947133 26 O 5.412867 5.419873 4.420792 4.858564 6.427228 27 H 5.951021 5.814224 4.735458 5.016074 6.755540 28 H 5.043737 5.031306 4.051942 4.511765 6.030160 11 12 13 14 15 11 H 0.000000 12 H 2.484200 0.000000 13 H 4.293827 2.468940 0.000000 14 O 6.070301 5.750803 3.988986 0.000000 15 C 7.725611 6.513711 4.128913 2.858693 0.000000 16 C 8.478026 7.140875 4.819210 4.019705 1.399487 17 C 9.827801 8.536446 6.202294 4.964477 2.431733 18 C 10.459638 9.297337 6.905499 5.019487 2.810626 19 C 9.866783 8.831776 6.447519 4.146510 2.428570 20 C 8.524436 7.494170 5.135094 2.953111 1.403091 21 H 8.223785 7.352096 5.101785 2.582102 2.161381 22 H 10.554370 9.627065 7.272919 4.662866 3.409903 23 H 11.526691 10.377754 7.985638 6.000605 3.897387 24 H 10.488052 9.136859 6.878846 5.918947 3.412423 25 H 8.137187 6.685309 4.504592 4.473540 2.153713 26 O 6.417311 4.845782 2.450821 3.285870 2.457965 27 H 6.964759 5.568685 3.280835 3.228286 2.565421 28 H 6.049363 4.580508 2.288883 3.188912 2.132013 16 17 18 19 20 16 C 0.000000 17 C 1.395702 0.000000 18 C 2.415847 1.394824 0.000000 19 C 2.782861 2.413735 1.396878 0.000000 20 C 2.410961 2.790297 2.420349 1.394021 0.000000 21 H 3.398845 3.875553 3.399444 2.147106 1.085643 22 H 3.869587 3.399948 2.157152 1.086749 2.150237 23 H 3.402308 2.156700 1.086763 2.157843 3.404853 24 H 2.153619 1.086739 2.157092 3.401407 3.877017 25 H 1.087791 2.152498 3.399412 3.870634 3.397781 26 O 3.473071 4.656295 5.032446 4.393983 3.121044 27 H 3.760100 4.759773 4.861171 4.007380 2.756826 28 H 2.563169 3.957695 4.776003 4.560364 3.424863 21 22 23 24 25 21 H 0.000000 22 H 2.465615 0.000000 23 H 4.294855 2.486809 0.000000 24 H 4.962258 4.301889 2.488613 0.000000 25 H 4.300342 4.957368 4.298169 2.474398 0.000000 26 O 3.074910 5.130334 6.084044 5.523018 3.667232 27 H 2.468238 4.581906 5.869743 5.718652 4.195803 28 H 3.806869 5.525581 5.840546 4.621533 2.288257 26 27 28 26 O 0.000000 27 H 0.970977 0.000000 28 H 2.012152 2.813396 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 0.481125 -0.646400 0.236016 2 6 0 -0.507619 0.540271 0.097840 3 6 0 -1.966869 0.226422 -0.030368 4 6 0 -2.497679 -1.060159 0.158227 5 6 0 -3.865458 -1.283067 0.003217 6 6 0 -4.714068 -0.230182 -0.344437 7 6 0 -4.194131 1.054518 -0.528260 8 6 0 -2.830999 1.281432 -0.367549 9 1 0 -2.406406 2.270927 -0.502463 10 1 0 -4.853015 1.876021 -0.796295 11 1 0 -5.778904 -0.409011 -0.468898 12 1 0 -4.269547 -2.279649 0.158641 13 1 0 -1.852633 -1.876941 0.461976 14 8 0 -0.115566 1.697054 0.113888 15 6 0 1.932000 -0.294206 -0.006460 16 6 0 2.663833 -0.996868 -0.970435 17 6 0 4.018044 -0.730124 -1.177662 18 6 0 4.660135 0.244831 -0.414303 19 6 0 3.940100 0.952692 0.550970 20 6 0 2.585986 0.689014 0.751330 21 1 0 2.031717 1.269224 1.482605 22 1 0 4.432106 1.719261 1.143697 23 1 0 5.714943 0.454551 -0.570671 24 1 0 4.569632 -1.286690 -1.930648 25 1 0 2.169778 -1.764048 -1.562579 26 8 0 0.262663 -1.245452 1.526525 27 1 0 0.654160 -0.653189 2.188908 28 1 0 0.184983 -1.422315 -0.476333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031617 0.2523831 0.2390342 ********************************************************************** 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 -- -19.15982 -19.14279 -10.27665 -10.24921 -10.20201 Alpha occ. eigenvalues -- -10.20144 -10.19976 -10.19756 -10.19747 -10.19708 Alpha occ. eigenvalues -- -10.19626 -10.19235 -10.19163 -10.19102 -10.19084 Alpha occ. eigenvalues -- -10.19038 -1.04598 -1.02480 -0.86052 -0.85470 Alpha occ. eigenvalues -- -0.77439 -0.76136 -0.75142 -0.74507 -0.69962 Alpha occ. eigenvalues -- -0.63321 -0.61148 -0.60757 -0.59061 -0.55586 Alpha occ. eigenvalues -- -0.53516 -0.51821 -0.48418 -0.47566 -0.47034 Alpha occ. eigenvalues -- -0.45500 -0.44477 -0.43421 -0.42949 -0.42548 Alpha occ. eigenvalues -- -0.42190 -0.41734 -0.38953 -0.37837 -0.36279 Alpha occ. eigenvalues -- -0.35884 -0.35744 -0.34813 -0.34275 -0.33798 Alpha occ. eigenvalues -- -0.30474 -0.25824 -0.25647 -0.25252 -0.24719 Alpha occ. eigenvalues -- -0.23912 Alpha virt. eigenvalues -- -0.05907 -0.00873 -0.00586 -0.00112 0.03466 Alpha virt. eigenvalues -- 0.08097 0.09344 0.09610 0.11944 0.14369 Alpha virt. eigenvalues -- 0.14519 0.15204 0.15881 0.16561 0.16938 Alpha virt. eigenvalues -- 0.18388 0.18552 0.19453 0.20671 0.22795 Alpha virt. eigenvalues -- 0.23961 0.25535 0.27746 0.29413 0.30248 Alpha virt. eigenvalues -- 0.30561 0.31481 0.32986 0.33866 0.35168 Alpha virt. eigenvalues -- 0.37762 0.38888 0.47073 0.50366 0.50613 Alpha virt. eigenvalues -- 0.52166 0.53074 0.53517 0.54086 0.55186 Alpha virt. eigenvalues -- 0.55622 0.56108 0.56510 0.57159 0.58144 Alpha virt. eigenvalues -- 0.58969 0.58977 0.59486 0.60145 0.60844 Alpha virt. eigenvalues -- 0.60996 0.61138 0.61541 0.62290 0.63405 Alpha virt. eigenvalues -- 0.63984 0.64724 0.65808 0.67365 0.68597 Alpha virt. eigenvalues -- 0.70173 0.71656 0.74546 0.75984 0.77576 Alpha virt. eigenvalues -- 0.80088 0.81893 0.82068 0.82889 0.83492 Alpha virt. eigenvalues -- 0.83682 0.84221 0.84696 0.85053 0.85867 Alpha virt. eigenvalues -- 0.87535 0.90168 0.90830 0.90927 0.93483 Alpha virt. eigenvalues -- 0.93820 0.95021 0.95531 0.97650 0.98933 Alpha virt. eigenvalues -- 1.00142 1.01935 1.02871 1.05158 1.06025 Alpha virt. eigenvalues -- 1.07851 1.08778 1.10938 1.13035 1.14625 Alpha virt. eigenvalues -- 1.15246 1.16743 1.18321 1.20350 1.22518 Alpha virt. eigenvalues -- 1.24765 1.25480 1.28195 1.29990 1.34237 Alpha virt. eigenvalues -- 1.38192 1.41660 1.42452 1.43232 1.43444 Alpha virt. eigenvalues -- 1.44575 1.46968 1.47568 1.48308 1.48784 Alpha virt. eigenvalues -- 1.50178 1.50337 1.51224 1.51509 1.54951 Alpha virt. eigenvalues -- 1.60946 1.65059 1.68115 1.70525 1.72765 Alpha virt. eigenvalues -- 1.76179 1.78730 1.79750 1.80450 1.81875 Alpha virt. eigenvalues -- 1.84125 1.86601 1.88269 1.89457 1.90740 Alpha virt. eigenvalues -- 1.92031 1.92141 1.95241 1.95879 1.97979 Alpha virt. eigenvalues -- 1.98652 1.99117 2.04246 2.05386 2.05494 Alpha virt. eigenvalues -- 2.08571 2.11561 2.13199 2.13756 2.13978 Alpha virt. eigenvalues -- 2.15453 2.15752 2.16981 2.17899 2.23683 Alpha virt. eigenvalues -- 2.26038 2.28134 2.30107 2.30284 2.30732 Alpha virt. eigenvalues -- 2.30941 2.33384 2.37458 2.42839 2.45207 Alpha virt. eigenvalues -- 2.47392 2.49185 2.52962 2.57747 2.58707 Alpha virt. eigenvalues -- 2.59106 2.61076 2.63200 2.64210 2.65780 Alpha virt. eigenvalues -- 2.68538 2.71979 2.73855 2.74284 2.75204 Alpha virt. eigenvalues -- 2.75378 2.76965 2.79420 2.83871 2.89072 Alpha virt. eigenvalues -- 2.94873 2.98282 3.00013 3.09901 3.15568 Alpha virt. eigenvalues -- 3.41042 3.41758 3.77286 4.01454 4.07970 Alpha virt. eigenvalues -- 4.09087 4.10977 4.11597 4.13219 4.16738 Alpha virt. eigenvalues -- 4.31697 4.32678 4.36000 4.38872 4.45542 Alpha virt. eigenvalues -- 4.56930 4.70236 4.73029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296480 0.215051 -0.091978 -0.006995 -0.000472 -0.000014 2 C 0.215051 4.752589 0.288492 -0.043988 0.004937 0.000197 3 C -0.091978 0.288492 4.958076 0.509037 -0.013290 -0.035514 4 C -0.006995 -0.043988 0.509037 5.025328 0.506818 -0.033148 5 C -0.000472 0.004937 -0.013290 0.506818 4.890122 0.544250 6 C -0.000014 0.000197 -0.035514 -0.033148 0.544250 4.853693 7 C -0.000085 0.006626 -0.020106 -0.041854 -0.026027 0.535785 8 C 0.009667 -0.033917 0.489363 -0.074670 -0.043129 -0.031148 9 H 0.000703 -0.011748 -0.043726 0.006372 0.000134 0.004496 10 H 0.000002 -0.000150 0.003459 0.000759 0.004540 -0.043354 11 H 0.000000 0.000007 0.000555 0.004756 -0.042613 0.360280 12 H 0.000016 -0.000135 0.003429 -0.038267 0.359067 -0.042958 13 H 0.003322 -0.011312 -0.034103 0.350653 -0.045658 0.004500 14 O -0.089403 0.550063 -0.089112 0.003798 -0.000068 -0.000010 15 C 0.297715 -0.016047 0.006148 0.000622 -0.000002 0.000000 16 C -0.034382 0.002748 -0.000248 0.000002 0.000000 0.000000 17 C 0.006455 -0.000205 0.000001 0.000000 0.000000 0.000000 18 C 0.000333 0.000011 0.000000 0.000000 0.000000 0.000000 19 C 0.005671 0.000043 0.000000 0.000000 0.000000 0.000000 20 C -0.052361 -0.010735 0.000384 -0.000024 0.000000 0.000000 21 H -0.008043 0.000944 -0.000010 -0.000004 0.000000 0.000000 22 H -0.000167 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000166 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.011634 0.000227 0.000002 -0.000005 0.000000 0.000000 26 O 0.207205 -0.039276 0.001269 -0.002274 0.000292 0.000000 27 H -0.021816 -0.003605 -0.000643 0.000188 0.000001 0.000000 28 H 0.355293 -0.044707 -0.000519 0.003584 0.000133 -0.000010 7 8 9 10 11 12 1 C -0.000085 0.009667 0.000703 0.000002 0.000000 0.000016 2 C 0.006626 -0.033917 -0.011748 -0.000150 0.000007 -0.000135 3 C -0.020106 0.489363 -0.043726 0.003459 0.000555 0.003429 4 C -0.041854 -0.074670 0.006372 0.000759 0.004756 -0.038267 5 C -0.026027 -0.043129 0.000134 0.004540 -0.042613 0.359067 6 C 0.535785 -0.031148 0.004496 -0.043354 0.360280 -0.042958 7 C 4.903221 0.497610 -0.043840 0.360540 -0.042838 0.004509 8 C 0.497610 5.016230 0.354857 -0.039902 0.004502 0.000793 9 H -0.043840 0.354857 0.559284 -0.004724 -0.000153 0.000016 10 H 0.360540 -0.039902 -0.004724 0.586896 -0.005389 -0.000175 11 H -0.042838 0.004502 -0.000153 -0.005389 0.589399 -0.005436 12 H 0.004509 0.000793 0.000016 -0.000175 -0.005436 0.587259 13 H 0.000244 0.005889 -0.000134 0.000016 -0.000158 -0.005104 14 O 0.000963 -0.000487 0.016992 0.000002 0.000000 0.000000 15 C 0.000000 -0.000179 -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 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 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000005 -0.000004 0.000000 0.000000 0.000000 21 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000001 -0.000099 -0.000010 0.000000 0.000000 -0.000004 27 H 0.000000 -0.000001 -0.000003 0.000000 0.000000 0.000000 28 H -0.000008 -0.000451 -0.000048 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003322 -0.089403 0.297715 -0.034382 0.006455 0.000333 2 C -0.011312 0.550063 -0.016047 0.002748 -0.000205 0.000011 3 C -0.034103 -0.089112 0.006148 -0.000248 0.000001 0.000000 4 C 0.350653 0.003798 0.000622 0.000002 0.000000 0.000000 5 C -0.045658 -0.000068 -0.000002 0.000000 0.000000 0.000000 6 C 0.004500 -0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000244 0.000963 0.000000 0.000000 0.000000 0.000000 8 C 0.005889 -0.000487 -0.000179 0.000000 0.000000 0.000000 9 H -0.000134 0.016992 -0.000001 0.000000 0.000000 0.000000 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000158 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005104 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.556167 0.000005 0.000504 -0.000019 0.000000 0.000000 14 O 0.000005 8.051522 -0.002099 -0.000062 -0.000002 0.000014 15 C 0.000504 -0.002099 4.699734 0.544353 -0.019461 -0.034617 16 C -0.000019 -0.000062 0.544353 4.963538 0.520569 -0.036133 17 C 0.000000 -0.000002 -0.019461 0.520569 4.866935 0.552789 18 C 0.000000 0.000014 -0.034617 -0.036133 0.552789 4.848751 19 C 0.000000 -0.000005 -0.018558 -0.044532 -0.026654 0.547194 20 C -0.000014 0.004127 0.516374 -0.048992 -0.045650 -0.035021 21 H -0.000002 0.007935 -0.047826 0.005432 0.000436 0.004653 22 H 0.000000 -0.000009 0.003666 0.000876 0.004556 -0.043008 23 H 0.000000 0.000000 0.000630 0.004801 -0.043369 0.358926 24 H 0.000000 0.000000 0.003903 -0.039402 0.357199 -0.043167 25 H -0.000004 0.000015 -0.042775 0.351965 -0.044963 0.004790 26 O 0.010961 -0.000854 -0.034131 0.000559 -0.000082 0.000005 27 H -0.000541 0.000980 -0.009958 0.000081 -0.000001 -0.000011 28 H -0.002846 0.002999 -0.044143 -0.006087 0.000160 -0.000008 19 20 21 22 23 24 1 C 0.005671 -0.052361 -0.008043 -0.000167 0.000005 -0.000166 2 C 0.000043 -0.010735 0.000944 -0.000004 0.000000 0.000001 3 C 0.000000 0.000384 -0.000010 0.000000 0.000000 0.000000 4 C 0.000000 -0.000024 -0.000004 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000005 -0.000002 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000002 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 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000014 -0.000002 0.000000 0.000000 0.000000 14 O -0.000005 0.004127 0.007935 -0.000009 0.000000 0.000000 15 C -0.018558 0.516374 -0.047826 0.003666 0.000630 0.003903 16 C -0.044532 -0.048992 0.005432 0.000876 0.004801 -0.039402 17 C -0.026654 -0.045650 0.000436 0.004556 -0.043369 0.357199 18 C 0.547194 -0.035021 0.004653 -0.043008 0.358926 -0.043167 19 C 4.866162 0.525631 -0.039222 0.357271 -0.042911 0.004594 20 C 0.525631 4.978745 0.352871 -0.039014 0.004823 0.000754 21 H -0.039222 0.352871 0.588188 -0.005583 -0.000176 0.000017 22 H 0.357271 -0.039014 -0.005583 0.594312 -0.005503 -0.000185 23 H -0.042911 0.004823 -0.000176 -0.005503 0.596960 -0.005599 24 H 0.004594 0.000754 0.000017 -0.000185 -0.005599 0.596102 25 H 0.000368 0.006210 -0.000176 0.000017 -0.000179 -0.005597 26 O 0.000135 -0.002770 0.000223 0.000001 0.000000 0.000001 27 H -0.000003 0.009513 0.003407 0.000005 0.000000 0.000000 28 H -0.000129 0.006676 0.000141 0.000003 0.000000 -0.000009 25 26 27 28 1 C -0.011634 0.207205 -0.021816 0.355293 2 C 0.000227 -0.039276 -0.003605 -0.044707 3 C 0.000002 0.001269 -0.000643 -0.000519 4 C -0.000005 -0.002274 0.000188 0.003584 5 C 0.000000 0.000292 0.000001 0.000133 6 C 0.000000 0.000000 0.000000 -0.000010 7 C 0.000000 -0.000001 0.000000 -0.000008 8 C 0.000000 -0.000099 -0.000001 -0.000451 9 H 0.000000 -0.000010 -0.000003 -0.000048 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000004 0.000000 0.000000 13 H -0.000004 0.010961 -0.000541 -0.002846 14 O 0.000015 -0.000854 0.000980 0.002999 15 C -0.042775 -0.034131 -0.009958 -0.044143 16 C 0.351965 0.000559 0.000081 -0.006087 17 C -0.044963 -0.000082 -0.000001 0.000160 18 C 0.004790 0.000005 -0.000011 -0.000008 19 C 0.000368 0.000135 -0.000003 -0.000129 20 C 0.006210 -0.002770 0.009513 0.006676 21 H -0.000176 0.000223 0.003407 0.000141 22 H 0.000017 0.000001 0.000005 0.000003 23 H -0.000179 0.000000 0.000000 0.000000 24 H -0.005597 0.000001 0.000000 -0.000009 25 H 0.604759 0.000172 0.000005 0.008306 26 O 0.000172 8.287501 0.227916 -0.044640 27 H 0.000005 0.227916 0.387964 0.007593 28 H 0.008306 -0.044640 0.007593 0.606580 Mulliken charges: 1 1 C -0.080402 2 C 0.393894 3 C 0.069035 4 C -0.170685 5 C -0.139034 6 C -0.117045 7 C -0.134739 8 C -0.154920 9 H 0.161539 10 H 0.137481 11 H 0.137088 12 H 0.136987 13 H 0.167634 14 O -0.457303 15 C 0.196147 16 C -0.185066 17 C -0.128711 18 C -0.125500 19 C -0.135057 20 C -0.171519 21 H 0.136797 22 H 0.132765 23 H 0.131592 24 H 0.131555 25 H 0.128498 26 O -0.612099 27 H 0.398932 28 H 0.152138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071736 2 C 0.393894 3 C 0.069035 4 C -0.003051 5 C -0.002046 6 C 0.020043 7 C 0.002741 8 C 0.006619 14 O -0.457303 15 C 0.196147 16 C -0.056569 17 C 0.002843 18 C 0.006091 19 C -0.002291 20 C -0.034722 26 O -0.213167 Electronic spatial extent (au): = 4525.3573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5700 Y= -0.9565 Z= -0.1847 Tot= 1.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1337 YY= -92.9439 ZZ= -89.6176 XY= 1.2639 XZ= 1.5222 YZ= 4.1641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7647 YY= -7.0455 ZZ= -3.7192 XY= 1.2639 XZ= 1.5222 YZ= 4.1641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8535 YYY= -3.3118 ZZZ= 18.7110 XYY= -12.8338 XXY= 8.6155 XXZ= -13.6590 XZZ= 14.8377 YZZ= 2.6851 YYZ= -4.1150 XYZ= 15.9463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4593.4851 YYYY= -642.3946 ZZZZ= -329.3494 XXXY= 53.1412 XXXZ= 0.2581 YYYX= 4.5348 YYYZ= 0.8713 ZZZX= 3.0659 ZZZY= 3.5658 XXYY= -916.1611 XXZZ= -947.8809 YYZZ= -167.5246 XXYZ= 19.3039 YYXZ= 5.2606 ZZXY= -11.8161 N-N= 9.859547679059D+02 E-N=-3.578799606295D+03 KE= 6.846296937105D+02 B after Tr= -0.022268 0.020839 0.003012 Rot= 0.999528 -0.025483 -0.001167 -0.017097 Ang= -3.52 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=1.55077329 B2=1.49811443 B3=1.40449985 B4=1.39446568 B5=1.39626992 B6=1.39806311 B7=1.40479834 B8=1.08516346 B9=1.0866635 B10=1.08689784 B11=1.0865634 B12=1.08419585 B13=1.22151938 B14=1.51257137 B15=1.39948659 B16=1.39570222 B17=1.39482393 B18=1.39687849 B19=1.40309116 B20=1.08564316 B21=1.08674863 B22=1.08676282 B23=1.08673866 B24=1.08779094 B25=1.43944492 B26=0.97097707 B27=1.09416027 A1=117.92770276 A2=123.26736857 A3=120.14612458 A4=120.21699791 A5=119.97589153 A6=119.18975649 A7=118.29132494 A8=119.95304713 A9=120.03199338 A10=119.70225751 A11=119.62267152 A12=121.255333 A13=114.77877603 A14=119.67716074 A15=120.91043883 A16=119.93276103 A17=119.67646662 A18=118.69275796 A19=120.02230758 A20=119.65668048 A21=120.12842546 A22=120.23384245 A23=119.44268617 A24=107.55224955 A25=107.25092959 A26=108.18401027 D1=9.37251236 D2=-179.05093331 D3=0.2104885 D4=-0.48514749 D5=0.39050556 D6=179.54399538 D7=-179.55167758 D8=179.95508812 D9=-179.511778 D10=177.8794536 D11=178.857853 D12=164.51935663 D13=-124.66998571 D14=-177.39540007 D15=0.25790001 D16=-0.24924051 D17=0.05592002 D18=178.03493514 D19=179.82449112 D20=179.80551397 D21=-179.96113588 D22=179.79888861 D23=-69.17140278 D24=-74.82636709 D25=42.98345677 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C14H12O2\BESSELMAN\14-Feb-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12O2 benzoin C\\0,1\C,-0.0208807622,-0.0800376459,0.0420460088\C,0.0450061894,0.297 9665468,1.5446003425\C,1.355870691,0.1370547453,2.2517697037\C,2.55914 73962,-0.1521517995,1.5876126721\C,3.7396808249,-0.3079060373,2.313295 7895\C,3.7316148924,-0.1816942505,3.7038263433\C,2.5389568197,0.111773 0035,4.3716767459\C,1.3608824345,0.2745640796,3.6498127797\H,0.4245034 194,0.5054731029,4.147261376\H,2.5307332522,0.2130474923,5.4535794289\ H,4.6530127566,-0.3084625763,4.2662342703\H,4.6679621262,-0.5236822605 ,1.7914198771\H,2.5825309673,-0.2179383861,0.5056672094\O,-0.933336683 6,0.7337729929,2.1319908043\C,-1.4196316313,-0.2460680353,-0.509136417 6\C,-1.7781921381,-1.4425914758,-1.1402693185\C,-3.0440482817,-1.60361 3491,-1.7056583981\C,-3.9688602092,-0.5609364841,-1.6501485228\C,-3.62 23929904,0.6381453947,-1.0229064338\C,-2.3597322404,0.7939964936,-0.45 30880006\H,-2.1158213753,1.7196479579,0.0590623037\H,-4.3408380638,1.4 517465139,-0.9689391352\H,-4.9549967387,-0.6809593031,-2.0908101872\H, -3.3037960208,-2.5401258163,-2.1919470945\H,-1.057658764,-2.2557793587 ,-1.1936195761\O,0.7511102775,0.8935070529,-0.6847567336\H,0.226888044 8,1.7101358858,-0.7179961818\H,0.5248278849,-1.0179504274,-0.09834055\ \Version=EM64L-G09RevD.01\State=1-A\HF=-691.1462012\RMSD=8.559e-09\RMS F=2.968e-05\Dipole=0.3815684,-0.1988838,-0.1096414\Quadrupole=2.945222 8,-1.0623974,-1.8828254,-1.5210668,7.2194141,0.4577876\PG=C01 [X(C14H1 2O2)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 1 hours 4 minutes 23.5 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:36:47 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-13362/72957/Gau-22670.chk" ------------------ C14H12O2 benzoin C ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0230019018,-0.0330738833,0.0420020703 C,0,0.0428850498,0.3449303093,1.544556404 C,0,1.3537495515,0.1840185079,2.2517257652 C,0,2.5570262567,-0.105188037,1.5875687336 C,0,3.7375596854,-0.2609422747,2.313251851 C,0,3.7294937529,-0.1347304879,3.7037824048 C,0,2.5368356801,0.1587367661,4.3716328074 C,0,1.3587612949,0.3215278421,3.6497688412 H,0,0.4223822798,0.5524368654,4.1472174375 H,0,2.5286121126,0.2600112549,5.4535354904 H,0,4.6508916171,-0.2614988138,4.2661903318 H,0,4.6658409867,-0.476718498,1.7913759386 H,0,2.5804098278,-0.1709746236,0.5056232709 O,0,-0.9354578231,0.7807367554,2.1319468658 C,0,-1.4217527709,-0.1991042728,-0.5091803561 C,0,-1.7803132776,-1.3956277133,-1.140313257 C,0,-3.0461694212,-1.5566497284,-1.7057023366 C,0,-3.9709813487,-0.5139727215,-1.6501924613 C,0,-3.6245141299,0.6851091572,-1.0229503723 C,0,-2.36185338,0.8409602561,-0.4531319391 H,0,-2.1179425148,1.7666117205,0.0590183652 H,0,-4.3429592033,1.4987102765,-0.9689830737 H,0,-4.9571178782,-0.6339955405,-2.0908541257 H,0,-3.3059171604,-2.4931620537,-2.191991033 H,0,-1.0597799035,-2.2088155962,-1.1936635146 O,0,0.7489891379,0.9404708155,-0.6848006721 H,0,0.2247669053,1.7570996484,-0.7180401203 H,0,0.5227067454,-0.9709866648,-0.0983844885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5126 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4394 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4981 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2215 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4045 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4048 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3981 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3912 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3995 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4031 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3957 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0878 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3948 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0867 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3969 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.394 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0867 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0856 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.971 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 114.7788 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.5522 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.184 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.7183 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.6853 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 104.3287 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9277 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 121.2553 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.807 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.2674 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5406 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1898 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1461 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.19 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.6227 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.217 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7023 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0802 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9759 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9918 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.032 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9395 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1074 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.953 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5273 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.2913 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.1808 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.6772 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.5794 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 118.6928 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.9104 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.4427 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6464 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9328 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8328 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.2338 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.6765 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.195 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1284 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2764 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0645 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.6567 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.5096 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 120.0223 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.4493 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.2509 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 164.5194 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -16.6228 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -69.1714 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 109.6865 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 42.9835 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -138.1587 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -124.67 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 57.9544 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 111.7318 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -65.6438 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -3.4078 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 179.2166 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -74.8264 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 52.6898 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 170.4267 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 9.3725 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -170.0775 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -169.4907 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 11.0592 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -179.0509 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 3.2934 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.3905 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -177.2651 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 178.7474 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -0.9827 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.7259 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.544 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.2105 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.5118 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 177.8795 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -1.8428 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4851 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7112 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.2361 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.5676 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.1515 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.8395 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.9551 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0359 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4573 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.8204 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5517 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1706 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -177.3954 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 2.3476 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 0.0559 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.7989 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 177.0212 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -4.5644 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.3795 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 178.0349 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.2579 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.971 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.4846 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.2285 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.2492 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.8728 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.9611 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1609 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.0726 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.5037 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.8055 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.3743 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.391 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -178.0325 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.8245 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 1.401 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 -0.023002 -0.033074 0.042002 2 6 0 0.042885 0.344930 1.544556 3 6 0 1.353750 0.184019 2.251726 4 6 0 2.557026 -0.105188 1.587569 5 6 0 3.737560 -0.260942 2.313252 6 6 0 3.729494 -0.134730 3.703782 7 6 0 2.536836 0.158737 4.371633 8 6 0 1.358761 0.321528 3.649769 9 1 0 0.422382 0.552437 4.147217 10 1 0 2.528612 0.260011 5.453535 11 1 0 4.650892 -0.261499 4.266190 12 1 0 4.665841 -0.476718 1.791376 13 1 0 2.580410 -0.170975 0.505623 14 8 0 -0.935458 0.780737 2.131947 15 6 0 -1.421753 -0.199104 -0.509180 16 6 0 -1.780313 -1.395628 -1.140313 17 6 0 -3.046169 -1.556650 -1.705702 18 6 0 -3.970981 -0.513973 -1.650192 19 6 0 -3.624514 0.685109 -1.022950 20 6 0 -2.361853 0.840960 -0.453132 21 1 0 -2.117943 1.766612 0.059018 22 1 0 -4.342959 1.498710 -0.968983 23 1 0 -4.957118 -0.633996 -2.090854 24 1 0 -3.305917 -2.493162 -2.191991 25 1 0 -1.059780 -2.208816 -1.193664 26 8 0 0.748989 0.940471 -0.684801 27 1 0 0.224767 1.757100 -0.718040 28 1 0 0.522707 -0.970987 -0.098384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550773 0.000000 3 C 2.612557 1.498114 0.000000 4 C 3.008409 2.554479 1.404500 0.000000 5 C 4.399128 3.822119 2.425763 1.394466 0.000000 6 C 5.244063 4.299234 2.802540 2.419486 1.396270 7 C 5.033415 3.774496 2.427826 2.796619 2.419670 8 C 3.879561 2.482740 1.404798 2.422931 2.790023 9 H 4.170609 2.638356 2.143844 3.397201 3.874973 10 H 5.990102 4.633160 3.411402 3.883282 3.405045 11 H 6.304064 5.385979 3.889434 3.403486 2.155956 12 H 5.024179 4.701888 3.408584 2.150970 1.086563 13 H 2.647964 2.790085 2.163236 1.084196 2.148165 14 O 2.421308 1.221519 2.368732 3.643989 4.791144 15 C 1.512571 2.580498 3.933548 4.498429 5.881195 16 C 2.518445 3.682678 4.880939 5.283852 6.607688 17 C 3.809894 4.870569 6.168505 6.659443 7.990609 18 C 4.322190 5.201467 6.638141 7.298293 8.671477 19 C 3.823716 4.489725 5.979775 6.756539 8.137898 20 C 2.545451 3.165371 4.642578 5.408792 6.787482 21 H 2.761871 2.982814 4.400592 5.262645 6.593895 22 H 4.693664 5.185048 6.674869 7.531152 8.897428 23 H 5.408852 6.258956 7.704167 8.382887 9.753601 24 H 4.671219 5.764636 6.973264 7.373032 8.653935 25 H 2.708437 3.903247 4.839575 5.024121 6.253570 26 O 1.439445 2.413148 3.092110 3.086432 4.400371 27 H 1.960555 2.673321 3.545236 3.771390 5.059737 28 H 1.094160 2.158963 2.747305 2.780378 4.081107 6 7 8 9 10 6 C 0.000000 7 C 1.398063 0.000000 8 C 2.414842 1.391204 0.000000 9 H 3.406732 2.162470 1.085163 0.000000 10 H 2.158605 1.086664 2.150793 2.495633 0.000000 11 H 1.086898 2.157996 3.399708 4.307776 2.487133 12 H 2.156618 3.405025 3.876545 4.961461 4.303711 13 H 3.398519 3.880288 3.408905 4.294370 4.966917 14 O 5.007047 4.178504 2.788924 2.440731 4.827410 15 C 6.654964 6.294506 5.029828 5.064355 7.167297 16 C 7.443997 7.171846 5.978904 6.050190 8.049026 17 C 8.786011 8.428909 7.184152 7.122904 9.253817 18 C 9.386490 8.891940 7.562659 7.351791 9.659540 19 C 8.780408 8.206146 6.841018 6.567009 8.943519 20 C 7.438845 6.909482 5.562965 5.385019 7.690440 21 H 7.147861 6.546057 5.202809 4.963954 7.277440 22 H 9.469285 8.811883 7.431571 7.055453 9.486918 23 H 10.453913 9.927311 8.588254 8.322270 10.665515 24 H 9.477307 9.178861 7.987982 7.959991 10.003788 25 H 7.157091 7.036581 5.975853 6.192441 7.947133 26 O 5.412867 5.419873 4.420792 4.858564 6.427228 27 H 5.951021 5.814224 4.735458 5.016074 6.755540 28 H 5.043737 5.031306 4.051942 4.511765 6.030160 11 12 13 14 15 11 H 0.000000 12 H 2.484200 0.000000 13 H 4.293827 2.468940 0.000000 14 O 6.070301 5.750803 3.988986 0.000000 15 C 7.725611 6.513711 4.128913 2.858693 0.000000 16 C 8.478026 7.140875 4.819210 4.019705 1.399487 17 C 9.827801 8.536446 6.202294 4.964477 2.431733 18 C 10.459638 9.297337 6.905499 5.019487 2.810626 19 C 9.866783 8.831776 6.447519 4.146510 2.428570 20 C 8.524436 7.494170 5.135094 2.953111 1.403091 21 H 8.223785 7.352096 5.101785 2.582102 2.161381 22 H 10.554370 9.627065 7.272919 4.662866 3.409903 23 H 11.526691 10.377754 7.985638 6.000605 3.897387 24 H 10.488052 9.136859 6.878846 5.918947 3.412423 25 H 8.137187 6.685309 4.504592 4.473540 2.153713 26 O 6.417311 4.845782 2.450821 3.285870 2.457965 27 H 6.964759 5.568685 3.280835 3.228286 2.565421 28 H 6.049363 4.580508 2.288883 3.188912 2.132013 16 17 18 19 20 16 C 0.000000 17 C 1.395702 0.000000 18 C 2.415847 1.394824 0.000000 19 C 2.782861 2.413735 1.396878 0.000000 20 C 2.410961 2.790297 2.420349 1.394021 0.000000 21 H 3.398845 3.875553 3.399444 2.147106 1.085643 22 H 3.869587 3.399948 2.157152 1.086749 2.150237 23 H 3.402308 2.156700 1.086763 2.157843 3.404853 24 H 2.153619 1.086739 2.157092 3.401407 3.877017 25 H 1.087791 2.152498 3.399412 3.870634 3.397781 26 O 3.473071 4.656295 5.032446 4.393983 3.121044 27 H 3.760100 4.759773 4.861171 4.007380 2.756826 28 H 2.563169 3.957695 4.776003 4.560364 3.424863 21 22 23 24 25 21 H 0.000000 22 H 2.465615 0.000000 23 H 4.294855 2.486809 0.000000 24 H 4.962258 4.301889 2.488613 0.000000 25 H 4.300342 4.957368 4.298169 2.474398 0.000000 26 O 3.074910 5.130334 6.084044 5.523018 3.667232 27 H 2.468238 4.581906 5.869743 5.718652 4.195803 28 H 3.806869 5.525581 5.840546 4.621533 2.288257 26 27 28 26 O 0.000000 27 H 0.970977 0.000000 28 H 2.012152 2.813396 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 0.481125 -0.646400 0.236016 2 6 0 -0.507619 0.540271 0.097840 3 6 0 -1.966869 0.226422 -0.030368 4 6 0 -2.497679 -1.060159 0.158227 5 6 0 -3.865458 -1.283067 0.003217 6 6 0 -4.714068 -0.230182 -0.344437 7 6 0 -4.194131 1.054518 -0.528260 8 6 0 -2.830999 1.281432 -0.367549 9 1 0 -2.406406 2.270927 -0.502463 10 1 0 -4.853015 1.876021 -0.796295 11 1 0 -5.778904 -0.409011 -0.468898 12 1 0 -4.269547 -2.279649 0.158641 13 1 0 -1.852633 -1.876941 0.461976 14 8 0 -0.115566 1.697054 0.113888 15 6 0 1.932000 -0.294206 -0.006460 16 6 0 2.663833 -0.996868 -0.970435 17 6 0 4.018044 -0.730124 -1.177662 18 6 0 4.660135 0.244831 -0.414303 19 6 0 3.940100 0.952692 0.550970 20 6 0 2.585986 0.689014 0.751330 21 1 0 2.031717 1.269224 1.482605 22 1 0 4.432106 1.719261 1.143697 23 1 0 5.714943 0.454551 -0.570671 24 1 0 4.569632 -1.286690 -1.930648 25 1 0 2.169778 -1.764048 -1.562579 26 8 0 0.262663 -1.245452 1.526525 27 1 0 0.654160 -0.653189 2.188908 28 1 0 0.184983 -1.422315 -0.476333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031617 0.2523831 0.2390342 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 985.9547679059 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= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72957/Gau-22670.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) = -691.146201209 A.U. after 1 cycles NFock= 1 Conv=0.53D-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= 2.40D+02 7.49D+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= 4.19D+01 1.17D+00. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 3.53D-01 7.58D-02. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 1.02D-03 3.58D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.14D-06 1.04D-04. 70 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 1.25D-09 3.08D-06. 11 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 1.24D-12 8.93D-08. 2 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 1.44D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 87 vectors. Isotropic polarizability for W= 0.000000 145.40 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 -- -19.15982 -19.14279 -10.27665 -10.24921 -10.20201 Alpha occ. eigenvalues -- -10.20144 -10.19976 -10.19756 -10.19747 -10.19708 Alpha occ. eigenvalues -- -10.19626 -10.19235 -10.19162 -10.19102 -10.19084 Alpha occ. eigenvalues -- -10.19038 -1.04598 -1.02480 -0.86052 -0.85470 Alpha occ. eigenvalues -- -0.77439 -0.76136 -0.75142 -0.74507 -0.69962 Alpha occ. eigenvalues -- -0.63321 -0.61148 -0.60757 -0.59061 -0.55586 Alpha occ. eigenvalues -- -0.53516 -0.51821 -0.48418 -0.47566 -0.47034 Alpha occ. eigenvalues -- -0.45500 -0.44477 -0.43421 -0.42949 -0.42548 Alpha occ. eigenvalues -- -0.42190 -0.41734 -0.38953 -0.37837 -0.36279 Alpha occ. eigenvalues -- -0.35884 -0.35744 -0.34813 -0.34275 -0.33798 Alpha occ. eigenvalues -- -0.30474 -0.25824 -0.25647 -0.25252 -0.24719 Alpha occ. eigenvalues -- -0.23912 Alpha virt. eigenvalues -- -0.05907 -0.00873 -0.00586 -0.00112 0.03466 Alpha virt. eigenvalues -- 0.08097 0.09344 0.09610 0.11944 0.14369 Alpha virt. eigenvalues -- 0.14519 0.15204 0.15881 0.16561 0.16938 Alpha virt. eigenvalues -- 0.18388 0.18552 0.19453 0.20671 0.22795 Alpha virt. eigenvalues -- 0.23961 0.25535 0.27746 0.29413 0.30248 Alpha virt. eigenvalues -- 0.30561 0.31481 0.32986 0.33866 0.35168 Alpha virt. eigenvalues -- 0.37762 0.38889 0.47073 0.50366 0.50613 Alpha virt. eigenvalues -- 0.52166 0.53074 0.53517 0.54086 0.55186 Alpha virt. eigenvalues -- 0.55622 0.56108 0.56510 0.57159 0.58144 Alpha virt. eigenvalues -- 0.58969 0.58977 0.59486 0.60145 0.60844 Alpha virt. eigenvalues -- 0.60996 0.61138 0.61541 0.62290 0.63405 Alpha virt. eigenvalues -- 0.63984 0.64724 0.65808 0.67365 0.68597 Alpha virt. eigenvalues -- 0.70173 0.71656 0.74546 0.75984 0.77576 Alpha virt. eigenvalues -- 0.80088 0.81893 0.82068 0.82889 0.83492 Alpha virt. eigenvalues -- 0.83682 0.84221 0.84696 0.85053 0.85867 Alpha virt. eigenvalues -- 0.87535 0.90168 0.90830 0.90927 0.93483 Alpha virt. eigenvalues -- 0.93820 0.95021 0.95531 0.97650 0.98933 Alpha virt. eigenvalues -- 1.00142 1.01935 1.02871 1.05158 1.06025 Alpha virt. eigenvalues -- 1.07851 1.08778 1.10938 1.13035 1.14625 Alpha virt. eigenvalues -- 1.15246 1.16743 1.18321 1.20350 1.22518 Alpha virt. eigenvalues -- 1.24765 1.25480 1.28195 1.29990 1.34237 Alpha virt. eigenvalues -- 1.38192 1.41660 1.42452 1.43232 1.43444 Alpha virt. eigenvalues -- 1.44575 1.46968 1.47568 1.48308 1.48784 Alpha virt. eigenvalues -- 1.50178 1.50337 1.51224 1.51509 1.54951 Alpha virt. eigenvalues -- 1.60946 1.65059 1.68115 1.70525 1.72765 Alpha virt. eigenvalues -- 1.76179 1.78730 1.79751 1.80450 1.81875 Alpha virt. eigenvalues -- 1.84125 1.86601 1.88269 1.89457 1.90740 Alpha virt. eigenvalues -- 1.92031 1.92141 1.95241 1.95879 1.97979 Alpha virt. eigenvalues -- 1.98652 1.99117 2.04246 2.05386 2.05494 Alpha virt. eigenvalues -- 2.08571 2.11561 2.13199 2.13756 2.13978 Alpha virt. eigenvalues -- 2.15453 2.15752 2.16981 2.17899 2.23683 Alpha virt. eigenvalues -- 2.26038 2.28134 2.30107 2.30284 2.30732 Alpha virt. eigenvalues -- 2.30941 2.33384 2.37458 2.42839 2.45207 Alpha virt. eigenvalues -- 2.47392 2.49185 2.52962 2.57747 2.58707 Alpha virt. eigenvalues -- 2.59106 2.61076 2.63200 2.64210 2.65780 Alpha virt. eigenvalues -- 2.68538 2.71979 2.73855 2.74284 2.75204 Alpha virt. eigenvalues -- 2.75378 2.76965 2.79420 2.83871 2.89072 Alpha virt. eigenvalues -- 2.94873 2.98282 3.00013 3.09901 3.15568 Alpha virt. eigenvalues -- 3.41042 3.41758 3.77286 4.01454 4.07970 Alpha virt. eigenvalues -- 4.09087 4.10977 4.11597 4.13219 4.16738 Alpha virt. eigenvalues -- 4.31697 4.32678 4.36000 4.38872 4.45542 Alpha virt. eigenvalues -- 4.56930 4.70236 4.73029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296480 0.215052 -0.091978 -0.006995 -0.000472 -0.000014 2 C 0.215052 4.752588 0.288492 -0.043988 0.004937 0.000197 3 C -0.091978 0.288492 4.958075 0.509037 -0.013290 -0.035514 4 C -0.006995 -0.043988 0.509037 5.025328 0.506818 -0.033148 5 C -0.000472 0.004937 -0.013290 0.506818 4.890122 0.544250 6 C -0.000014 0.000197 -0.035514 -0.033148 0.544250 4.853694 7 C -0.000085 0.006626 -0.020106 -0.041854 -0.026027 0.535785 8 C 0.009667 -0.033917 0.489363 -0.074670 -0.043129 -0.031148 9 H 0.000703 -0.011748 -0.043726 0.006372 0.000134 0.004496 10 H 0.000002 -0.000150 0.003459 0.000759 0.004540 -0.043354 11 H 0.000000 0.000007 0.000555 0.004756 -0.042613 0.360280 12 H 0.000016 -0.000135 0.003429 -0.038267 0.359067 -0.042958 13 H 0.003322 -0.011312 -0.034103 0.350653 -0.045658 0.004500 14 O -0.089403 0.550063 -0.089112 0.003798 -0.000068 -0.000010 15 C 0.297715 -0.016047 0.006148 0.000622 -0.000002 0.000000 16 C -0.034382 0.002748 -0.000248 0.000002 0.000000 0.000000 17 C 0.006455 -0.000205 0.000001 0.000000 0.000000 0.000000 18 C 0.000333 0.000011 0.000000 0.000000 0.000000 0.000000 19 C 0.005671 0.000043 0.000000 0.000000 0.000000 0.000000 20 C -0.052361 -0.010735 0.000384 -0.000024 0.000000 0.000000 21 H -0.008043 0.000944 -0.000010 -0.000004 0.000000 0.000000 22 H -0.000167 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000166 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.011634 0.000227 0.000002 -0.000005 0.000000 0.000000 26 O 0.207204 -0.039276 0.001269 -0.002274 0.000292 0.000000 27 H -0.021816 -0.003605 -0.000643 0.000188 0.000001 0.000000 28 H 0.355293 -0.044707 -0.000519 0.003584 0.000133 -0.000010 7 8 9 10 11 12 1 C -0.000085 0.009667 0.000703 0.000002 0.000000 0.000016 2 C 0.006626 -0.033917 -0.011748 -0.000150 0.000007 -0.000135 3 C -0.020106 0.489363 -0.043726 0.003459 0.000555 0.003429 4 C -0.041854 -0.074670 0.006372 0.000759 0.004756 -0.038267 5 C -0.026027 -0.043129 0.000134 0.004540 -0.042613 0.359067 6 C 0.535785 -0.031148 0.004496 -0.043354 0.360280 -0.042958 7 C 4.903222 0.497610 -0.043840 0.360540 -0.042838 0.004509 8 C 0.497610 5.016230 0.354857 -0.039902 0.004502 0.000793 9 H -0.043840 0.354857 0.559284 -0.004724 -0.000153 0.000016 10 H 0.360540 -0.039902 -0.004724 0.586896 -0.005389 -0.000175 11 H -0.042838 0.004502 -0.000153 -0.005389 0.589399 -0.005436 12 H 0.004509 0.000793 0.000016 -0.000175 -0.005436 0.587259 13 H 0.000244 0.005889 -0.000134 0.000016 -0.000158 -0.005104 14 O 0.000963 -0.000487 0.016992 0.000002 0.000000 0.000000 15 C 0.000000 -0.000179 -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 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 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000005 -0.000004 0.000000 0.000000 0.000000 21 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000001 -0.000099 -0.000010 0.000000 0.000000 -0.000004 27 H 0.000000 -0.000001 -0.000003 0.000000 0.000000 0.000000 28 H -0.000008 -0.000451 -0.000048 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003322 -0.089403 0.297715 -0.034382 0.006455 0.000333 2 C -0.011312 0.550063 -0.016047 0.002748 -0.000205 0.000011 3 C -0.034103 -0.089112 0.006148 -0.000248 0.000001 0.000000 4 C 0.350653 0.003798 0.000622 0.000002 0.000000 0.000000 5 C -0.045658 -0.000068 -0.000002 0.000000 0.000000 0.000000 6 C 0.004500 -0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000244 0.000963 0.000000 0.000000 0.000000 0.000000 8 C 0.005889 -0.000487 -0.000179 0.000000 0.000000 0.000000 9 H -0.000134 0.016992 -0.000001 0.000000 0.000000 0.000000 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000158 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005104 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.556167 0.000005 0.000504 -0.000019 0.000000 0.000000 14 O 0.000005 8.051523 -0.002099 -0.000062 -0.000002 0.000014 15 C 0.000504 -0.002099 4.699732 0.544353 -0.019461 -0.034617 16 C -0.000019 -0.000062 0.544353 4.963537 0.520569 -0.036133 17 C 0.000000 -0.000002 -0.019461 0.520569 4.866935 0.552789 18 C 0.000000 0.000014 -0.034617 -0.036133 0.552789 4.848751 19 C 0.000000 -0.000005 -0.018558 -0.044532 -0.026654 0.547194 20 C -0.000014 0.004127 0.516375 -0.048992 -0.045650 -0.035021 21 H -0.000002 0.007935 -0.047826 0.005432 0.000436 0.004653 22 H 0.000000 -0.000009 0.003666 0.000876 0.004556 -0.043008 23 H 0.000000 0.000000 0.000630 0.004801 -0.043369 0.358926 24 H 0.000000 0.000000 0.003903 -0.039402 0.357199 -0.043167 25 H -0.000004 0.000015 -0.042775 0.351965 -0.044963 0.004790 26 O 0.010961 -0.000854 -0.034131 0.000559 -0.000082 0.000005 27 H -0.000541 0.000980 -0.009958 0.000081 -0.000001 -0.000011 28 H -0.002846 0.002999 -0.044143 -0.006087 0.000160 -0.000008 19 20 21 22 23 24 1 C 0.005671 -0.052361 -0.008043 -0.000167 0.000005 -0.000166 2 C 0.000043 -0.010735 0.000944 -0.000004 0.000000 0.000001 3 C 0.000000 0.000384 -0.000010 0.000000 0.000000 0.000000 4 C 0.000000 -0.000024 -0.000004 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000005 -0.000002 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000002 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 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000014 -0.000002 0.000000 0.000000 0.000000 14 O -0.000005 0.004127 0.007935 -0.000009 0.000000 0.000000 15 C -0.018558 0.516375 -0.047826 0.003666 0.000630 0.003903 16 C -0.044532 -0.048992 0.005432 0.000876 0.004801 -0.039402 17 C -0.026654 -0.045650 0.000436 0.004556 -0.043369 0.357199 18 C 0.547194 -0.035021 0.004653 -0.043008 0.358926 -0.043167 19 C 4.866162 0.525631 -0.039222 0.357271 -0.042911 0.004594 20 C 0.525631 4.978745 0.352871 -0.039014 0.004823 0.000754 21 H -0.039222 0.352871 0.588189 -0.005583 -0.000176 0.000017 22 H 0.357271 -0.039014 -0.005583 0.594313 -0.005503 -0.000185 23 H -0.042911 0.004823 -0.000176 -0.005503 0.596960 -0.005599 24 H 0.004594 0.000754 0.000017 -0.000185 -0.005599 0.596102 25 H 0.000368 0.006210 -0.000176 0.000017 -0.000179 -0.005597 26 O 0.000135 -0.002770 0.000223 0.000001 0.000000 0.000001 27 H -0.000003 0.009513 0.003407 0.000005 0.000000 0.000000 28 H -0.000129 0.006676 0.000141 0.000003 0.000000 -0.000009 25 26 27 28 1 C -0.011634 0.207204 -0.021816 0.355293 2 C 0.000227 -0.039276 -0.003605 -0.044707 3 C 0.000002 0.001269 -0.000643 -0.000519 4 C -0.000005 -0.002274 0.000188 0.003584 5 C 0.000000 0.000292 0.000001 0.000133 6 C 0.000000 0.000000 0.000000 -0.000010 7 C 0.000000 -0.000001 0.000000 -0.000008 8 C 0.000000 -0.000099 -0.000001 -0.000451 9 H 0.000000 -0.000010 -0.000003 -0.000048 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000004 0.000000 0.000000 13 H -0.000004 0.010961 -0.000541 -0.002846 14 O 0.000015 -0.000854 0.000980 0.002999 15 C -0.042775 -0.034131 -0.009958 -0.044143 16 C 0.351965 0.000559 0.000081 -0.006087 17 C -0.044963 -0.000082 -0.000001 0.000160 18 C 0.004790 0.000005 -0.000011 -0.000008 19 C 0.000368 0.000135 -0.000003 -0.000129 20 C 0.006210 -0.002770 0.009513 0.006676 21 H -0.000176 0.000223 0.003407 0.000141 22 H 0.000017 0.000001 0.000005 0.000003 23 H -0.000179 0.000000 0.000000 0.000000 24 H -0.005597 0.000001 0.000000 -0.000009 25 H 0.604760 0.000172 0.000005 0.008306 26 O 0.000172 8.287503 0.227916 -0.044640 27 H 0.000005 0.227916 0.387964 0.007593 28 H 0.008306 -0.044640 0.007593 0.606580 Mulliken charges: 1 1 C -0.080402 2 C 0.393895 3 C 0.069036 4 C -0.170685 5 C -0.139034 6 C -0.117045 7 C -0.134740 8 C -0.154919 9 H 0.161539 10 H 0.137481 11 H 0.137088 12 H 0.136988 13 H 0.167634 14 O -0.457303 15 C 0.196148 16 C -0.185066 17 C -0.128712 18 C -0.125500 19 C -0.135057 20 C -0.171520 21 H 0.136797 22 H 0.132765 23 H 0.131591 24 H 0.131555 25 H 0.128497 26 O -0.612100 27 H 0.398932 28 H 0.152138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071735 2 C 0.393895 3 C 0.069036 4 C -0.003051 5 C -0.002046 6 C 0.020043 7 C 0.002741 8 C 0.006619 14 O -0.457303 15 C 0.196148 16 C -0.056568 17 C 0.002843 18 C 0.006091 19 C -0.002292 20 C -0.034723 26 O -0.213167 APT charges: 1 1 C 0.470810 2 C 0.900963 3 C -0.307407 4 C 0.017369 5 C -0.061125 6 C 0.033099 7 C -0.057762 8 C 0.004031 9 H 0.071368 10 H 0.011581 11 H 0.016309 12 H 0.014994 13 H 0.064945 14 O -0.715380 15 C -0.039684 16 C -0.032326 17 C -0.017365 18 C -0.014872 19 C -0.007270 20 C -0.034969 21 H 0.040275 22 H 0.010723 23 H 0.012200 24 H 0.009317 25 H 0.018575 26 O -0.650408 27 H 0.268338 28 H -0.026328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.444482 2 C 0.900963 3 C -0.307407 4 C 0.082314 5 C -0.046131 6 C 0.049407 7 C -0.046181 8 C 0.075399 14 O -0.715380 15 C -0.039684 16 C -0.013751 17 C -0.008048 18 C -0.002672 19 C 0.003454 20 C 0.005305 26 O -0.382070 Electronic spatial extent (au): = 4525.3574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5700 Y= -0.9565 Z= -0.1847 Tot= 1.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1338 YY= -92.9439 ZZ= -89.6176 XY= 1.2639 XZ= 1.5222 YZ= 4.1641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7647 YY= -7.0455 ZZ= -3.7192 XY= 1.2639 XZ= 1.5222 YZ= 4.1641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8535 YYY= -3.3118 ZZZ= 18.7110 XYY= -12.8338 XXY= 8.6155 XXZ= -13.6590 XZZ= 14.8376 YZZ= 2.6851 YYZ= -4.1150 XYZ= 15.9463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4593.4880 YYYY= -642.3946 ZZZZ= -329.3494 XXXY= 53.1410 XXXZ= 0.2582 YYYX= 4.5348 YYYZ= 0.8713 ZZZX= 3.0659 ZZZY= 3.5657 XXYY= -916.1613 XXZZ= -947.8811 YYZZ= -167.5246 XXYZ= 19.3038 YYXZ= 5.2606 ZZXY= -11.8161 N-N= 9.859547679059D+02 E-N=-3.578799597100D+03 KE= 6.846296941765D+02 Exact polarizability: 218.466 13.928 130.470 -0.579 10.956 87.277 Approx polarizability: 300.320 32.168 240.136 -0.302 22.627 146.207 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 --- -6.3147 0.0004 0.0006 0.0007 2.9896 7.4274 Low frequencies --- 21.3760 41.0825 62.3735 Diagonal vibrational polarizability: 88.7802873 15.6477619 102.4400580 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 -- 21.1000 40.7984 62.3539 Red. masses -- 6.3339 3.9635 5.0142 Frc consts -- 0.0017 0.0039 0.0115 IR Inten -- 1.5722 0.2082 0.8803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.16 0.00 0.06 -0.01 0.00 0.03 -0.12 2 6 0.00 -0.01 -0.18 -0.02 0.04 0.03 -0.03 0.04 0.08 3 6 -0.01 0.00 -0.04 -0.01 0.01 0.01 -0.02 0.02 0.05 4 6 -0.01 0.00 -0.02 0.03 -0.03 -0.15 -0.03 0.05 0.18 5 6 -0.02 0.01 0.10 0.04 -0.06 -0.18 -0.03 0.04 0.16 6 6 -0.05 0.03 0.22 0.00 -0.04 -0.03 -0.01 0.00 -0.02 7 6 -0.05 0.03 0.20 -0.04 0.00 0.14 0.00 -0.03 -0.16 8 6 -0.04 0.01 0.07 -0.05 0.03 0.15 0.00 -0.01 -0.11 9 1 -0.04 0.01 0.05 -0.08 0.06 0.28 0.00 -0.03 -0.20 10 1 -0.07 0.05 0.29 -0.07 0.02 0.26 0.02 -0.06 -0.30 11 1 -0.06 0.04 0.32 0.01 -0.06 -0.05 0.00 -0.01 -0.05 12 1 -0.02 0.01 0.11 0.08 -0.09 -0.31 -0.04 0.06 0.27 13 1 0.01 -0.02 -0.11 0.06 -0.05 -0.26 -0.04 0.09 0.30 14 8 0.02 -0.01 -0.32 -0.05 0.05 0.10 -0.06 0.05 0.22 15 6 0.02 0.01 -0.05 0.00 0.04 -0.02 0.00 0.05 -0.09 16 6 0.11 -0.01 0.03 0.02 -0.11 0.10 0.05 -0.03 0.01 17 6 0.13 -0.01 0.15 0.03 -0.17 0.11 0.07 -0.08 0.09 18 6 0.05 0.01 0.19 0.03 -0.08 0.00 0.04 -0.04 0.06 19 6 -0.04 0.02 0.11 0.01 0.07 -0.12 -0.01 0.05 -0.04 20 6 -0.06 0.02 -0.01 0.00 0.12 -0.13 -0.03 0.09 -0.11 21 1 -0.13 0.03 -0.07 -0.01 0.23 -0.23 -0.07 0.15 -0.19 22 1 -0.10 0.03 0.15 0.01 0.14 -0.21 -0.04 0.08 -0.06 23 1 0.07 0.01 0.29 0.04 -0.12 0.00 0.06 -0.07 0.12 24 1 0.20 -0.02 0.21 0.05 -0.29 0.21 0.11 -0.14 0.17 25 1 0.16 -0.02 -0.01 0.02 -0.18 0.19 0.08 -0.06 0.03 26 8 -0.05 -0.07 -0.19 0.01 0.05 -0.01 0.05 -0.17 -0.20 27 1 -0.01 -0.14 -0.16 0.04 0.03 -0.02 0.14 -0.31 -0.13 28 1 0.04 0.02 -0.21 -0.01 0.06 -0.01 -0.03 0.14 -0.23 4 5 6 A A A Frequencies -- 78.1722 134.7595 159.9293 Red. masses -- 4.7263 5.3467 5.4494 Frc consts -- 0.0170 0.0572 0.0821 IR Inten -- 0.8479 1.8836 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.04 -0.04 0.03 0.03 -0.05 0.02 -0.02 2 6 0.03 -0.12 0.02 0.02 0.08 0.07 0.05 0.10 -0.04 3 6 0.02 -0.05 0.00 0.00 0.09 0.24 0.08 0.09 -0.14 4 6 -0.06 -0.02 -0.02 0.05 0.06 0.18 0.17 0.05 -0.09 5 6 -0.08 0.08 -0.03 0.10 -0.03 -0.07 0.18 -0.03 0.07 6 6 -0.01 0.14 -0.01 0.09 -0.09 -0.21 0.09 -0.08 0.15 7 6 0.08 0.11 0.01 0.02 -0.03 -0.04 0.01 -0.06 0.02 8 6 0.09 0.01 0.01 -0.02 0.06 0.19 0.01 0.03 -0.13 9 1 0.16 -0.02 0.03 -0.05 0.08 0.24 -0.06 0.05 -0.19 10 1 0.14 0.16 0.02 0.01 -0.07 -0.11 -0.07 -0.11 0.05 11 1 -0.02 0.21 -0.02 0.13 -0.17 -0.44 0.08 -0.13 0.31 12 1 -0.15 0.10 -0.05 0.14 -0.07 -0.17 0.25 -0.04 0.15 13 1 -0.11 -0.07 -0.04 0.06 0.10 0.25 0.24 0.10 -0.12 14 8 0.06 -0.13 0.00 0.08 0.06 -0.24 0.08 0.09 0.11 15 6 0.01 -0.09 0.06 -0.03 -0.01 0.05 -0.02 -0.08 0.10 16 6 0.06 -0.10 0.11 -0.06 -0.02 0.04 -0.04 -0.09 0.10 17 6 0.03 0.04 0.04 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 18 6 -0.07 0.21 -0.09 -0.06 0.01 -0.04 -0.09 0.06 -0.09 19 6 -0.12 0.20 -0.12 -0.03 0.01 -0.02 -0.05 0.02 -0.03 20 6 -0.08 0.04 -0.04 -0.02 0.00 0.02 -0.02 -0.06 0.08 21 1 -0.12 0.04 -0.07 -0.01 0.01 0.03 0.00 -0.08 0.10 22 1 -0.19 0.32 -0.21 -0.02 0.02 -0.05 -0.05 0.06 -0.08 23 1 -0.11 0.33 -0.16 -0.07 0.02 -0.09 -0.12 0.15 -0.19 24 1 0.07 0.04 0.07 -0.09 -0.01 -0.02 -0.09 0.00 -0.03 25 1 0.13 -0.21 0.19 -0.08 -0.02 0.06 -0.05 -0.11 0.14 26 8 -0.01 -0.14 0.04 -0.05 -0.15 -0.06 -0.25 -0.06 -0.09 27 1 -0.01 -0.15 0.05 0.10 -0.33 0.02 -0.31 -0.14 0.01 28 1 0.03 -0.13 0.04 -0.07 0.13 -0.08 -0.04 0.10 -0.11 7 8 9 A A A Frequencies -- 191.6010 226.5692 254.3725 Red. masses -- 3.9811 3.3547 1.8331 Frc consts -- 0.0861 0.1015 0.0699 IR Inten -- 7.6387 1.7651 65.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.06 0.01 -0.01 -0.10 0.01 0.00 0.00 2 6 -0.03 0.00 0.01 0.00 0.00 -0.04 -0.01 0.04 0.00 3 6 -0.04 -0.04 -0.02 -0.02 -0.01 0.09 -0.04 0.04 -0.02 4 6 -0.08 -0.03 -0.03 -0.05 0.00 0.11 -0.03 0.04 -0.02 5 6 -0.09 0.01 -0.01 -0.04 0.00 0.02 -0.03 0.01 -0.01 6 6 -0.08 0.02 0.01 -0.02 -0.02 -0.09 -0.07 -0.02 0.00 7 6 -0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.08 -0.01 -0.01 8 6 -0.03 -0.03 -0.03 -0.02 -0.01 0.10 -0.08 0.02 -0.02 9 1 -0.02 -0.04 -0.04 -0.02 0.00 0.13 -0.12 0.03 -0.02 10 1 -0.02 0.03 0.00 0.01 -0.01 -0.04 -0.10 -0.02 -0.01 11 1 -0.09 0.05 0.05 0.00 -0.03 -0.21 -0.06 -0.04 0.00 12 1 -0.11 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 13 1 -0.09 -0.05 -0.04 -0.07 0.00 0.16 -0.03 0.04 -0.02 14 8 -0.08 0.01 -0.07 -0.01 0.00 0.07 -0.02 0.03 0.00 15 6 0.08 0.09 0.15 0.06 -0.09 -0.03 0.04 -0.06 0.03 16 6 0.00 0.05 0.12 0.13 -0.07 -0.01 0.07 -0.07 0.04 17 6 -0.01 -0.01 -0.02 0.12 0.02 -0.01 0.05 0.01 -0.01 18 6 0.10 -0.02 -0.11 0.06 0.08 -0.04 0.03 0.07 -0.06 19 6 0.20 0.01 -0.05 0.02 0.00 -0.01 0.04 -0.02 0.01 20 6 0.20 0.07 0.09 0.04 -0.10 -0.01 0.05 -0.08 0.05 21 1 0.29 0.11 0.14 0.02 -0.14 0.01 0.05 -0.10 0.06 22 1 0.28 0.00 -0.10 -0.03 0.02 0.01 0.01 0.00 0.01 23 1 0.09 -0.04 -0.21 0.04 0.16 -0.06 0.00 0.15 -0.13 24 1 -0.11 -0.05 -0.07 0.15 0.05 -0.02 0.05 0.04 -0.03 25 1 -0.07 0.06 0.16 0.18 -0.09 -0.02 0.10 -0.10 0.06 26 8 -0.05 -0.16 -0.06 -0.18 0.15 -0.05 0.02 0.03 0.02 27 1 -0.58 -0.02 0.13 -0.63 0.43 -0.03 0.81 -0.39 -0.08 28 1 0.14 0.12 -0.05 0.00 -0.05 -0.05 -0.02 0.02 -0.01 10 11 12 A A A Frequencies -- 280.4642 330.2253 380.4642 Red. masses -- 2.8472 5.6633 5.3504 Frc consts -- 0.1320 0.3639 0.4563 IR Inten -- 99.2372 3.9420 2.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 -0.02 -0.12 0.03 -0.03 -0.02 0.19 2 6 0.01 -0.01 -0.01 0.04 -0.09 -0.02 -0.03 0.08 0.14 3 6 0.04 -0.12 0.04 -0.03 0.08 -0.02 0.00 0.02 0.05 4 6 0.00 -0.11 0.02 -0.03 0.08 0.01 0.03 0.00 -0.03 5 6 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.04 0.00 -0.06 6 6 0.05 0.05 0.00 -0.07 -0.06 -0.03 0.02 0.03 0.08 7 6 0.13 0.02 0.00 -0.11 -0.04 -0.01 0.02 0.01 -0.01 8 6 0.13 -0.08 0.03 -0.10 0.05 0.00 0.02 0.00 -0.07 9 1 0.21 -0.12 0.05 -0.18 0.09 0.00 0.04 -0.02 -0.14 10 1 0.18 0.06 -0.01 -0.14 -0.07 -0.01 0.01 0.00 -0.02 11 1 0.04 0.12 -0.01 -0.06 -0.11 -0.05 0.00 0.04 0.18 12 1 -0.10 0.02 0.00 0.06 -0.03 0.04 0.04 -0.02 -0.12 13 1 -0.05 -0.16 0.01 -0.01 0.11 0.01 0.03 -0.01 -0.06 14 8 -0.08 0.02 0.00 0.28 -0.18 0.06 -0.17 0.14 -0.07 15 6 0.00 0.04 0.03 0.00 0.04 0.03 0.02 -0.15 -0.04 16 6 -0.03 0.04 0.01 -0.01 0.15 -0.07 0.10 0.01 -0.15 17 6 -0.04 0.00 -0.01 0.02 0.05 -0.02 0.13 0.08 -0.06 18 6 0.00 -0.03 0.00 0.12 -0.09 0.08 0.13 -0.03 0.10 19 6 0.03 0.00 0.00 0.07 0.06 -0.07 -0.01 0.02 -0.06 20 6 0.01 0.05 0.00 0.03 0.15 -0.10 -0.02 -0.04 -0.17 21 1 0.02 0.10 -0.02 0.06 0.24 -0.16 -0.09 -0.01 -0.25 22 1 0.06 -0.01 -0.02 0.07 0.07 -0.09 -0.12 0.07 -0.04 23 1 0.01 -0.07 0.00 0.17 -0.26 0.20 0.16 -0.08 0.25 24 1 -0.06 0.00 -0.03 -0.02 0.03 -0.04 0.17 0.15 -0.09 25 1 -0.07 0.06 0.01 -0.02 0.21 -0.13 0.18 0.04 -0.27 26 8 -0.19 0.09 -0.04 -0.23 0.00 0.07 -0.14 -0.13 0.16 27 1 0.69 -0.41 -0.11 0.31 -0.30 0.01 -0.18 -0.21 0.26 28 1 0.03 0.06 -0.08 0.10 -0.17 0.05 -0.19 0.06 0.17 13 14 15 A A A Frequencies -- 414.5000 417.4305 432.7820 Red. masses -- 2.9911 3.0006 4.7702 Frc consts -- 0.3028 0.3081 0.5264 IR Inten -- 0.3551 0.2073 3.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.02 0.00 0.01 0.08 -0.01 2 6 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.09 0.10 0.14 3 6 0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.01 0.25 4 6 -0.04 0.03 0.19 0.01 0.02 0.04 -0.07 -0.07 -0.11 5 6 0.02 -0.05 -0.21 0.02 0.00 -0.01 -0.10 -0.03 -0.11 6 6 -0.02 0.00 0.01 0.02 -0.01 -0.02 -0.14 0.03 0.17 7 6 -0.03 0.03 0.19 -0.01 0.02 0.04 0.00 -0.08 -0.13 8 6 0.03 -0.06 -0.21 0.00 0.02 -0.02 0.01 -0.12 -0.04 9 1 0.07 -0.10 -0.46 0.00 0.01 -0.04 0.01 -0.13 -0.19 10 1 -0.05 0.08 0.40 -0.03 0.02 0.10 0.10 -0.06 -0.32 11 1 -0.02 0.01 0.03 0.03 -0.02 -0.05 -0.18 0.12 0.37 12 1 0.05 -0.09 -0.42 0.03 0.00 -0.03 -0.08 -0.06 -0.24 13 1 -0.08 0.09 0.45 0.01 0.05 0.10 -0.11 -0.19 -0.31 14 8 0.03 0.00 0.01 -0.03 -0.02 0.01 0.24 0.06 -0.02 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 16 6 -0.01 0.02 -0.01 0.05 -0.14 0.15 0.01 -0.06 0.02 17 6 0.00 -0.02 0.02 -0.05 0.14 -0.14 -0.02 0.02 -0.02 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.01 19 6 -0.01 0.02 -0.01 0.05 -0.14 0.14 -0.01 -0.04 0.05 20 6 0.01 -0.02 0.03 -0.05 0.15 -0.14 -0.03 0.02 -0.04 21 1 0.02 -0.04 0.06 -0.10 0.32 -0.32 -0.05 0.03 -0.07 22 1 -0.01 0.03 -0.03 0.11 -0.30 0.29 0.00 -0.09 0.11 23 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.04 0.04 -0.02 24 1 0.01 -0.05 0.05 -0.11 0.30 -0.30 0.00 0.05 -0.04 25 1 -0.02 0.04 -0.03 0.11 -0.30 0.31 0.02 -0.11 0.08 26 8 0.00 0.02 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.04 27 1 0.02 0.01 -0.02 -0.03 0.02 0.00 -0.11 0.09 -0.01 28 1 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.08 0.15 -0.05 16 17 18 A A A Frequencies -- 481.2918 534.2327 616.5262 Red. masses -- 5.1179 3.9048 4.9282 Frc consts -- 0.6985 0.6566 1.1037 IR Inten -- 1.2384 10.1828 63.5761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.06 0.10 -0.06 -0.08 0.24 -0.04 0.05 2 6 -0.17 -0.15 0.04 0.02 -0.04 -0.06 0.11 -0.08 -0.03 3 6 -0.12 0.10 0.20 -0.02 0.05 0.12 0.07 0.04 0.04 4 6 0.08 0.04 -0.02 0.01 0.04 0.01 0.03 0.10 0.01 5 6 0.13 -0.04 -0.08 0.03 0.01 -0.06 0.03 0.08 -0.04 6 6 0.12 0.03 0.17 -0.01 0.01 0.08 -0.09 -0.01 0.02 7 6 0.03 0.04 -0.11 -0.02 0.00 -0.06 -0.04 -0.03 -0.02 8 6 -0.01 0.13 -0.05 -0.03 0.04 0.00 -0.03 -0.02 0.02 9 1 0.06 0.08 -0.22 -0.03 0.02 -0.12 -0.11 0.00 -0.06 10 1 -0.04 -0.08 -0.31 -0.01 -0.04 -0.19 0.01 -0.01 -0.10 11 1 0.11 0.02 0.31 -0.01 -0.01 0.12 -0.07 -0.07 0.01 12 1 0.15 -0.07 -0.27 0.07 -0.03 -0.18 0.13 0.03 -0.10 13 1 0.20 0.08 -0.19 0.05 0.03 -0.09 0.00 0.06 -0.05 14 8 -0.11 -0.18 -0.02 -0.10 -0.01 0.01 -0.11 -0.01 0.00 15 6 -0.08 0.10 -0.07 0.13 -0.16 0.20 0.16 0.12 -0.08 16 6 0.01 0.04 0.05 -0.01 -0.03 0.02 0.05 -0.01 -0.13 17 6 0.04 -0.02 0.06 -0.06 0.05 -0.11 0.07 -0.17 -0.07 18 6 0.06 0.07 -0.09 -0.03 -0.15 0.12 -0.22 0.02 -0.07 19 6 0.06 -0.05 0.01 -0.05 0.10 -0.07 -0.06 -0.02 0.11 20 6 0.04 -0.02 0.02 -0.01 0.03 0.08 -0.06 0.14 0.06 21 1 0.13 -0.06 0.12 -0.10 0.19 -0.12 -0.14 -0.07 0.16 22 1 0.07 -0.12 0.09 -0.06 0.29 -0.31 0.17 -0.23 0.19 23 1 0.04 0.12 -0.15 -0.02 -0.20 0.17 -0.21 0.05 0.03 24 1 0.02 -0.14 0.13 -0.12 0.27 -0.31 0.25 -0.27 0.14 25 1 0.07 -0.03 0.09 -0.13 0.15 -0.09 -0.07 -0.09 0.08 26 8 -0.03 0.03 0.00 0.07 0.06 -0.08 -0.10 -0.03 0.05 27 1 0.07 0.07 -0.09 0.04 0.14 -0.13 -0.05 -0.19 0.17 28 1 0.01 -0.15 -0.02 0.18 -0.09 -0.09 0.33 -0.09 0.07 19 20 21 A A A Frequencies -- 631.4404 635.3807 678.7475 Red. masses -- 6.4024 6.3895 5.8928 Frc consts -- 1.5040 1.5198 1.5995 IR Inten -- 1.2837 4.4686 5.3928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.01 0.04 0.19 0.06 2 6 -0.01 0.01 -0.02 -0.02 0.04 0.01 -0.12 -0.01 0.22 3 6 0.02 -0.14 0.04 0.00 0.00 -0.01 -0.19 -0.04 -0.02 4 6 0.26 -0.18 0.07 -0.02 -0.02 -0.01 0.00 -0.17 -0.05 5 6 0.21 0.27 -0.03 -0.02 -0.02 0.01 -0.01 -0.12 0.10 6 6 -0.02 0.14 -0.03 0.01 0.00 -0.01 0.20 0.02 -0.06 7 6 -0.28 0.19 -0.08 0.02 -0.01 0.01 -0.07 0.16 0.02 8 6 -0.20 -0.25 0.02 0.02 0.00 -0.01 -0.06 0.11 -0.11 9 1 -0.05 -0.31 0.06 0.02 0.00 0.01 0.10 0.07 0.03 10 1 -0.14 0.30 -0.08 0.02 0.00 0.04 -0.26 0.06 0.22 11 1 0.04 -0.26 0.07 0.00 0.03 -0.01 0.19 0.01 -0.01 12 1 0.05 0.33 -0.06 -0.04 -0.01 0.03 -0.23 -0.01 0.24 13 1 0.12 -0.29 0.08 -0.02 -0.01 0.01 0.12 -0.04 0.03 14 8 0.03 -0.01 0.01 0.03 0.03 0.00 0.10 -0.09 -0.04 15 6 -0.03 0.00 0.01 -0.07 0.08 0.11 0.14 0.03 -0.03 16 6 0.00 0.02 0.02 0.21 0.21 0.16 0.08 -0.12 -0.08 17 6 0.00 0.01 0.01 0.24 -0.08 -0.18 0.06 -0.06 -0.14 18 6 0.03 0.00 0.00 0.08 -0.09 -0.10 -0.13 -0.06 0.06 19 6 0.00 -0.01 -0.02 -0.23 -0.23 -0.17 -0.03 0.08 0.04 20 6 -0.01 -0.01 0.00 -0.23 0.06 0.16 0.01 0.03 0.09 21 1 0.02 0.01 0.00 -0.04 0.19 0.20 -0.14 0.01 -0.01 22 1 -0.02 -0.01 -0.01 -0.15 -0.23 -0.25 0.06 0.14 -0.11 23 1 0.03 0.00 0.00 0.06 0.20 0.18 -0.15 0.03 0.06 24 1 -0.03 0.00 -0.01 0.04 -0.17 -0.25 0.19 0.13 -0.18 25 1 0.02 0.02 0.01 0.12 0.25 0.19 -0.04 -0.05 -0.07 26 8 0.01 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 -0.04 27 1 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.04 -0.09 0.08 28 1 -0.02 -0.02 0.00 -0.06 -0.01 -0.02 0.03 0.27 -0.03 22 23 24 A A A Frequencies -- 701.3330 712.0793 719.4630 Red. masses -- 2.6359 1.8081 2.3729 Frc consts -- 0.7639 0.5402 0.7237 IR Inten -- 14.0321 37.6031 21.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.04 -0.01 2 6 0.01 -0.03 0.07 0.00 -0.01 0.01 0.00 -0.08 0.20 3 6 0.03 0.04 0.14 0.02 0.00 -0.01 0.08 0.01 -0.03 4 6 0.03 0.04 -0.13 0.00 0.02 0.00 0.03 0.10 -0.05 5 6 -0.01 0.09 0.16 0.01 0.02 -0.01 0.04 0.09 -0.05 6 6 -0.04 -0.03 -0.11 -0.02 0.00 0.00 -0.08 -0.03 -0.05 7 6 -0.02 -0.01 0.17 0.01 -0.02 -0.01 0.02 -0.07 -0.02 8 6 0.03 -0.05 -0.11 0.00 -0.01 0.01 0.03 -0.05 0.00 9 1 0.03 -0.10 -0.48 -0.02 0.00 0.04 -0.10 0.05 0.30 10 1 0.06 -0.02 -0.04 0.02 0.00 0.03 0.04 0.07 0.38 11 1 0.03 -0.14 -0.55 -0.03 0.00 0.05 -0.14 0.03 0.39 12 1 0.10 0.01 -0.05 0.02 0.01 0.03 0.10 0.13 0.40 13 1 0.05 -0.08 -0.50 -0.01 0.02 0.04 -0.07 0.16 0.31 14 8 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 -0.05 15 6 -0.02 0.00 0.00 -0.03 0.08 -0.08 -0.01 0.00 0.00 16 6 0.00 0.00 0.02 0.02 -0.06 0.05 0.00 -0.01 0.02 17 6 -0.01 0.02 0.01 -0.03 0.10 -0.10 0.00 0.00 0.01 18 6 0.02 0.00 0.00 0.02 -0.05 0.05 0.02 -0.01 0.01 19 6 0.00 0.00 -0.01 -0.03 0.10 -0.10 0.00 -0.02 0.00 20 6 0.00 -0.02 0.00 0.02 -0.05 0.05 0.00 -0.02 0.01 21 1 0.02 -0.01 0.00 0.13 -0.35 0.37 -0.03 0.09 -0.10 22 1 -0.02 0.01 -0.01 0.04 -0.14 0.14 -0.06 0.11 -0.12 23 1 0.02 -0.01 0.00 0.13 -0.38 0.38 -0.03 0.12 -0.11 24 1 -0.03 0.01 -0.01 0.05 -0.13 0.13 -0.05 0.11 -0.11 25 1 0.01 0.00 0.02 0.12 -0.35 0.35 -0.02 0.08 -0.08 26 8 0.00 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 -0.05 27 1 -0.01 0.05 -0.04 0.01 -0.03 0.02 -0.02 0.06 -0.06 28 1 -0.01 0.01 -0.03 0.01 0.01 0.01 -0.07 0.11 -0.07 25 26 27 A A A Frequencies -- 766.2929 795.1953 834.4514 Red. masses -- 1.9199 2.5156 4.0588 Frc consts -- 0.6642 0.9372 1.6651 IR Inten -- 36.2437 7.7716 40.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.02 0.11 0.05 0.27 0.08 0.09 2 6 0.02 0.03 0.02 0.00 -0.05 0.14 0.14 -0.06 -0.02 3 6 -0.03 0.02 0.09 0.02 -0.03 -0.15 -0.01 0.01 0.05 4 6 0.00 -0.04 -0.06 0.00 0.03 0.06 -0.02 -0.03 0.01 5 6 -0.01 -0.03 0.01 0.01 0.01 0.01 -0.03 -0.07 0.01 6 6 0.04 -0.01 -0.07 -0.02 0.01 0.08 0.05 -0.01 -0.02 7 6 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.07 0.07 -0.03 8 6 -0.01 0.01 -0.06 -0.01 0.02 0.05 -0.04 0.07 -0.03 9 1 -0.01 0.03 0.08 -0.01 0.01 0.00 -0.03 0.08 0.00 10 1 -0.10 0.07 0.34 0.04 -0.07 -0.35 -0.19 0.02 0.12 11 1 -0.02 0.07 0.29 0.05 -0.10 -0.35 0.03 0.00 0.15 12 1 -0.11 0.06 0.38 0.09 -0.08 -0.40 -0.11 -0.03 0.07 13 1 -0.01 0.02 0.13 0.03 0.00 -0.09 0.04 -0.02 -0.07 14 8 0.00 0.04 -0.01 0.00 -0.07 -0.03 -0.03 -0.01 0.01 15 6 0.03 -0.10 0.10 0.03 -0.11 0.11 -0.01 0.06 -0.06 16 6 -0.03 0.06 -0.03 -0.02 0.04 -0.02 -0.05 0.04 0.08 17 6 -0.02 0.01 0.02 -0.01 0.02 0.02 -0.09 0.08 0.13 18 6 -0.01 0.06 -0.07 0.01 0.07 -0.06 0.11 0.00 0.03 19 6 0.01 -0.01 0.00 -0.03 -0.04 -0.02 -0.10 -0.14 -0.10 20 6 -0.02 0.05 -0.05 -0.03 0.00 -0.07 -0.05 -0.12 -0.10 21 1 0.04 -0.06 0.08 -0.01 -0.04 -0.02 -0.01 -0.19 -0.02 22 1 0.10 -0.28 0.28 0.00 -0.26 0.24 -0.34 0.00 -0.08 23 1 0.10 -0.26 0.23 0.11 -0.22 0.26 0.04 0.22 -0.16 24 1 0.05 -0.29 0.29 0.05 -0.23 0.24 -0.29 0.14 -0.06 25 1 0.02 -0.05 0.08 0.01 0.00 0.01 0.00 0.02 0.07 26 8 0.01 0.02 -0.02 0.02 0.05 -0.08 -0.03 0.03 -0.05 27 1 0.02 0.09 -0.09 -0.01 -0.02 -0.01 -0.07 -0.24 0.22 28 1 0.03 -0.09 -0.04 -0.03 0.21 -0.05 0.38 0.06 0.06 28 29 30 A A A Frequencies -- 854.9175 866.3420 867.3924 Red. masses -- 1.2590 1.9551 1.8593 Frc consts -- 0.5422 0.8646 0.8242 IR Inten -- 0.1287 15.8991 12.0127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.14 0.06 -0.02 0.14 0.06 2 6 0.01 0.00 0.01 -0.06 -0.01 -0.14 -0.05 -0.01 -0.13 3 6 0.00 0.00 0.00 -0.02 0.01 0.06 -0.02 0.01 0.05 4 6 0.00 0.00 0.00 0.00 0.04 0.06 0.02 0.00 -0.07 5 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.02 0.02 -0.07 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.02 0.00 -0.02 7 6 0.00 0.01 0.00 0.04 -0.05 -0.06 0.02 -0.02 0.07 8 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.01 -0.01 0.06 9 1 0.00 0.01 0.00 -0.02 0.02 0.28 0.07 -0.10 -0.44 10 1 -0.01 0.00 -0.01 -0.01 0.11 0.57 0.12 -0.08 -0.38 11 1 0.00 0.00 -0.01 -0.06 0.05 0.22 -0.04 0.03 0.10 12 1 -0.01 0.00 -0.01 0.10 -0.04 -0.28 -0.04 0.13 0.52 13 1 0.00 0.00 0.00 0.07 -0.10 -0.48 -0.04 0.11 0.36 14 8 0.00 0.01 0.00 0.01 -0.05 0.03 0.01 -0.05 0.03 15 6 0.00 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.02 0.03 16 6 -0.02 0.05 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.01 17 6 -0.02 0.05 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.01 18 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.02 -0.01 19 6 0.01 -0.05 0.04 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 20 6 0.02 -0.06 0.06 0.00 -0.02 -0.01 0.00 -0.02 -0.01 21 1 -0.14 0.36 -0.39 -0.05 0.05 -0.10 -0.05 0.03 -0.09 22 1 -0.11 0.31 -0.31 -0.02 -0.03 0.03 -0.04 -0.03 0.03 23 1 0.01 -0.01 0.01 0.03 -0.07 0.13 0.03 -0.06 0.12 24 1 0.10 -0.33 0.33 0.07 -0.06 0.06 0.05 -0.05 0.06 25 1 0.12 -0.34 0.34 -0.01 0.02 -0.05 -0.01 0.02 -0.05 26 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 27 1 -0.01 0.02 -0.01 -0.02 -0.13 0.12 -0.02 -0.15 0.14 28 1 0.00 0.00 -0.01 0.02 0.12 0.06 0.03 0.12 0.07 31 32 33 A A A Frequencies -- 927.1349 953.4200 963.2206 Red. masses -- 1.4717 1.4337 1.3559 Frc consts -- 0.7453 0.7679 0.7412 IR Inten -- 5.6358 1.7852 0.1130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 -0.03 0.01 -0.01 0.03 -0.01 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.03 -0.01 -0.06 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.02 0.02 0.11 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.03 -0.02 -0.10 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 -0.02 0.02 0.06 0.00 0.00 0.00 9 1 0.01 -0.02 -0.02 0.03 -0.06 -0.39 0.00 0.00 -0.01 10 1 0.03 0.00 0.00 0.00 -0.04 -0.19 0.00 0.00 -0.01 11 1 -0.01 0.01 0.02 -0.07 0.10 0.58 0.00 0.00 0.01 12 1 0.02 0.01 0.01 -0.04 0.03 0.16 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.05 -0.17 -0.59 0.00 0.00 -0.02 14 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.01 -0.05 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.07 -0.07 0.00 0.00 0.00 0.02 -0.06 0.06 17 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.06 -0.06 18 6 0.01 -0.06 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.01 -0.01 0.02 0.01 0.01 0.00 0.02 -0.06 0.07 20 6 -0.02 0.07 -0.07 0.00 0.00 0.01 -0.01 0.05 -0.06 21 1 0.15 -0.35 0.39 0.00 0.03 0.00 0.12 -0.27 0.30 22 1 -0.03 0.10 -0.09 0.03 -0.01 0.01 -0.14 0.37 -0.37 23 1 -0.14 0.39 -0.37 0.00 -0.01 0.00 0.00 -0.03 0.03 24 1 0.03 0.00 0.00 0.00 0.01 -0.02 0.12 -0.34 0.34 25 1 0.14 -0.39 0.39 0.00 0.00 0.00 -0.12 0.34 -0.33 26 8 0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 27 1 0.01 -0.02 0.00 0.01 0.05 -0.05 0.00 -0.01 0.01 28 1 -0.03 0.03 0.01 -0.06 0.02 -0.02 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 985.0216 994.5797 1006.4458 Red. masses -- 1.3585 1.2578 1.4501 Frc consts -- 0.7766 0.7330 0.8654 IR Inten -- 0.3116 0.5157 1.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.04 0.00 0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.03 0.00 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.04 0.00 0.01 4 6 -0.02 0.03 0.07 0.00 0.00 0.00 -0.02 0.02 0.01 5 6 0.02 -0.02 -0.10 0.00 0.00 0.00 0.00 -0.04 -0.05 6 6 0.00 0.01 0.05 0.00 0.00 0.00 0.02 0.02 0.08 7 6 -0.01 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 -0.10 8 6 0.01 -0.03 -0.10 0.00 0.00 0.00 -0.02 0.01 0.06 9 1 -0.05 0.08 0.55 0.00 0.00 -0.01 0.02 -0.08 -0.44 10 1 0.04 -0.06 -0.28 0.00 0.00 0.00 -0.13 0.12 0.54 11 1 0.05 -0.07 -0.28 0.00 0.00 0.00 0.10 -0.11 -0.47 12 1 -0.06 0.12 0.55 0.00 0.00 -0.01 -0.07 0.05 0.36 13 1 0.04 -0.09 -0.40 0.00 0.00 0.01 -0.02 -0.05 -0.16 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.02 -0.06 0.05 0.02 -0.01 -0.02 18 6 0.00 0.00 0.00 -0.03 0.06 -0.06 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.05 0.05 0.01 0.02 0.01 20 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.07 -0.14 0.15 0.00 0.02 0.02 22 1 0.00 0.00 0.00 -0.12 0.34 -0.34 0.02 0.02 0.01 23 1 0.00 -0.01 0.01 0.13 -0.41 0.41 0.01 0.00 0.00 24 1 0.00 0.01 -0.01 -0.11 0.35 -0.35 0.02 -0.01 -0.02 25 1 0.00 0.00 0.00 0.06 -0.18 0.19 -0.01 -0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 27 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 28 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.12 0.04 0.02 37 38 39 A A A Frequencies -- 1016.5327 1019.0208 1022.1176 Red. masses -- 4.0114 5.9707 5.3961 Frc consts -- 2.4423 3.6529 3.3215 IR Inten -- 15.2239 2.4552 14.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.11 0.01 0.04 -0.07 0.13 0.02 -0.17 2 6 -0.15 0.06 0.06 0.00 -0.01 0.01 -0.17 0.08 0.06 3 6 -0.10 -0.01 -0.06 0.00 -0.01 -0.01 -0.12 -0.01 -0.06 4 6 0.09 -0.12 0.08 0.14 -0.19 0.08 -0.12 0.17 -0.03 5 6 0.04 0.09 -0.05 0.01 0.03 -0.02 0.03 0.06 -0.02 6 6 -0.15 -0.01 0.02 -0.23 -0.04 -0.02 0.20 0.05 0.03 7 6 0.09 -0.11 -0.02 0.02 -0.03 0.00 0.07 -0.08 -0.01 8 6 0.04 0.13 0.03 0.08 0.24 -0.04 -0.08 -0.23 0.08 9 1 0.06 0.07 -0.35 0.05 0.26 -0.06 -0.03 -0.31 -0.23 10 1 0.06 -0.02 0.33 -0.02 -0.04 0.04 0.11 0.00 0.21 11 1 -0.11 -0.01 -0.25 -0.23 -0.06 -0.08 0.22 0.10 -0.09 12 1 -0.04 0.16 0.22 -0.03 0.06 0.08 0.00 0.10 0.09 13 1 0.14 -0.19 -0.22 0.13 -0.26 -0.05 -0.02 0.21 -0.19 14 8 0.04 0.02 -0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 15 6 0.06 0.01 0.00 0.03 -0.01 0.00 0.12 0.01 0.00 16 6 0.08 0.12 0.09 -0.12 -0.20 -0.17 -0.05 -0.10 -0.09 17 6 -0.04 0.02 0.03 -0.03 0.04 0.05 -0.07 0.07 0.10 18 6 -0.16 -0.03 0.03 0.26 0.05 -0.04 0.11 0.02 -0.02 19 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.03 -0.05 -0.10 -0.07 20 6 0.08 -0.10 -0.12 -0.14 0.17 0.19 -0.06 0.08 0.09 21 1 0.04 -0.11 -0.16 -0.06 0.12 0.31 -0.02 0.04 0.15 22 1 -0.04 -0.04 0.00 0.00 0.00 -0.10 -0.04 -0.07 -0.12 23 1 -0.17 -0.04 0.01 0.27 0.02 -0.02 0.12 0.00 -0.02 24 1 -0.06 0.01 0.03 0.00 0.07 0.03 -0.05 0.10 0.10 25 1 0.08 0.11 0.11 -0.07 -0.24 -0.18 0.01 -0.13 -0.10 26 8 -0.02 -0.03 0.08 -0.01 -0.02 0.05 -0.03 -0.05 0.11 27 1 0.03 0.07 -0.04 0.00 0.04 -0.01 0.02 0.08 -0.02 28 1 0.30 -0.08 -0.12 -0.03 0.05 -0.07 0.31 -0.07 -0.14 40 41 42 A A A Frequencies -- 1032.5508 1060.5613 1062.7199 Red. masses -- 5.2325 2.1658 2.0461 Frc consts -- 3.2869 1.4353 1.3615 IR Inten -- 70.5328 2.4919 1.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.25 0.32 0.01 0.04 -0.05 0.05 0.00 -0.03 2 6 -0.15 0.09 0.01 0.05 -0.02 0.00 -0.06 0.03 0.02 3 6 -0.12 0.00 -0.03 0.01 -0.01 0.01 -0.03 0.00 -0.02 4 6 0.01 -0.04 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 5 6 0.03 0.11 -0.02 -0.01 0.14 -0.03 0.01 -0.08 0.02 6 6 0.01 0.02 0.00 0.12 0.02 0.02 -0.08 -0.01 -0.01 7 6 0.09 -0.12 0.03 0.02 -0.13 0.03 0.00 0.08 -0.02 8 6 -0.01 -0.01 0.01 -0.05 0.05 -0.02 0.03 -0.04 0.02 9 1 -0.04 -0.02 -0.08 -0.34 0.17 -0.03 0.23 -0.13 0.00 10 1 0.10 -0.12 0.07 -0.23 -0.35 0.01 0.19 0.24 0.00 11 1 0.01 0.09 -0.04 0.13 0.01 0.02 -0.09 0.01 -0.02 12 1 -0.06 0.15 -0.03 -0.30 0.25 -0.11 0.21 -0.16 0.08 13 1 -0.01 -0.05 0.01 -0.23 -0.20 0.04 0.20 0.16 -0.05 14 8 0.05 0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 15 6 -0.03 0.05 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.06 -0.01 -0.03 0.02 0.03 -0.04 0.02 0.04 17 6 0.01 -0.01 -0.02 0.01 -0.07 -0.08 0.01 -0.09 -0.09 18 6 0.06 0.02 -0.01 0.08 0.01 -0.02 0.12 0.02 -0.02 19 6 0.00 0.02 0.01 0.01 0.08 0.08 0.01 0.09 0.10 20 6 -0.03 0.00 0.05 -0.03 -0.03 -0.02 -0.05 -0.04 -0.03 21 1 -0.10 0.10 -0.08 -0.19 -0.15 -0.04 -0.29 -0.20 -0.08 22 1 0.00 -0.01 0.06 -0.17 0.13 0.18 -0.26 0.16 0.25 23 1 0.06 0.04 -0.01 0.09 0.00 -0.03 0.13 0.01 -0.04 24 1 0.02 -0.04 0.00 -0.18 -0.19 -0.14 -0.26 -0.26 -0.17 25 1 -0.10 0.08 -0.13 -0.17 0.04 0.13 -0.25 0.06 0.15 26 8 0.02 0.12 -0.25 0.00 -0.02 0.04 -0.01 0.00 0.02 27 1 -0.09 -0.23 0.11 0.01 0.03 0.00 0.00 -0.01 0.02 28 1 0.27 -0.43 0.41 -0.05 0.08 -0.06 0.16 -0.06 -0.02 43 44 45 A A A Frequencies -- 1114.7227 1117.0872 1193.9911 Red. masses -- 1.5986 1.5768 1.1077 Frc consts -- 1.1704 1.1593 0.9304 IR Inten -- 5.0678 1.5494 3.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 3 6 0.02 0.02 0.00 -0.03 -0.05 0.00 -0.01 0.00 0.00 4 6 0.04 -0.01 0.01 -0.10 0.02 -0.02 0.01 0.00 0.00 5 6 -0.02 -0.03 0.00 0.05 0.08 -0.01 0.03 -0.01 0.01 6 6 0.00 0.03 -0.01 0.01 -0.08 0.02 -0.01 0.06 -0.01 7 6 0.02 -0.01 0.01 -0.05 0.03 -0.01 -0.04 -0.04 0.00 8 6 -0.03 -0.02 0.00 0.09 0.05 0.01 0.01 -0.01 0.00 9 1 -0.21 0.05 -0.03 0.52 -0.12 0.06 0.25 -0.10 0.05 10 1 0.08 0.04 0.00 -0.24 -0.12 0.00 -0.43 -0.35 0.01 11 1 -0.03 0.19 -0.04 0.07 -0.50 0.11 -0.09 0.65 -0.15 12 1 -0.11 0.00 -0.01 0.25 0.01 0.02 0.35 -0.13 0.08 13 1 0.12 0.05 0.00 -0.34 -0.14 0.01 -0.04 -0.03 0.00 14 8 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 15 6 -0.02 0.04 0.04 0.00 0.02 0.01 0.00 0.00 0.00 16 6 -0.10 -0.05 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 17 6 0.06 -0.03 -0.06 0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.06 0.06 0.00 0.02 0.02 0.00 0.00 0.00 19 6 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 20 6 0.10 -0.02 -0.04 0.04 -0.01 -0.02 0.00 0.00 0.00 21 1 0.39 0.19 0.01 0.14 0.07 0.00 0.02 0.01 0.00 22 1 -0.25 -0.01 0.09 -0.11 0.00 0.04 -0.04 0.01 0.02 23 1 -0.01 0.37 0.38 0.00 0.15 0.15 0.00 -0.04 -0.04 24 1 0.26 0.08 0.00 0.09 0.02 0.00 0.03 0.02 0.01 25 1 -0.39 0.01 0.14 -0.17 0.01 0.06 -0.02 0.01 0.01 26 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.04 0.08 -0.09 0.01 0.03 -0.04 0.00 0.01 -0.01 28 1 0.11 -0.01 -0.06 0.03 -0.02 -0.01 -0.04 0.02 -0.01 46 47 48 A A A Frequencies -- 1194.4679 1215.3646 1218.6607 Red. masses -- 1.1008 1.2025 1.1658 Frc consts -- 0.9253 1.0466 1.0201 IR Inten -- 0.1668 60.2023 0.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 2 6 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.06 0.00 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.04 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.05 -0.02 0.01 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 0.02 -0.01 0.01 0.00 0.00 9 1 0.01 -0.01 0.00 -0.43 0.18 -0.08 0.08 -0.03 0.01 10 1 -0.04 -0.03 0.00 0.19 0.18 -0.01 -0.06 -0.05 0.00 11 1 -0.01 0.05 -0.01 0.00 0.08 -0.02 0.00 -0.01 0.00 12 1 0.03 -0.01 0.01 0.51 -0.19 0.11 -0.10 0.03 -0.02 13 1 -0.01 -0.01 0.00 -0.45 -0.34 0.03 0.07 0.05 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.04 0.01 0.00 -0.02 0.00 0.01 16 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.03 17 6 -0.04 -0.02 -0.01 0.00 0.01 0.01 0.05 0.02 0.01 18 6 0.00 0.04 0.04 0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.04 -0.01 -0.02 0.00 -0.01 -0.01 0.05 -0.01 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.01 21 1 -0.13 -0.09 -0.03 -0.11 -0.08 -0.03 -0.39 -0.26 -0.09 22 1 0.40 -0.08 -0.23 0.03 -0.02 -0.03 0.45 -0.08 -0.25 23 1 -0.02 0.46 0.48 0.01 0.00 -0.01 0.01 0.02 0.02 24 1 -0.43 -0.26 -0.12 0.05 0.04 0.02 0.41 0.25 0.11 25 1 0.15 -0.03 -0.08 -0.12 0.03 0.07 -0.39 0.08 0.22 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.04 0.06 28 1 -0.01 0.00 0.00 0.01 -0.07 0.06 0.04 -0.04 0.01 49 50 51 A A A Frequencies -- 1228.8972 1236.3552 1250.7056 Red. masses -- 1.9642 3.0122 1.3095 Frc consts -- 1.7477 2.7128 1.2069 IR Inten -- 28.3166 120.4431 33.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.06 -0.11 -0.02 0.00 0.01 0.02 -0.11 2 6 0.09 -0.02 -0.03 -0.16 0.03 0.00 0.03 -0.01 0.03 3 6 -0.13 0.00 0.00 0.24 0.05 0.01 -0.04 -0.01 -0.01 4 6 0.00 -0.01 0.00 0.05 0.02 0.01 0.00 0.00 0.00 5 6 0.03 0.02 0.00 -0.07 -0.05 0.00 0.01 0.01 0.00 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.04 -0.02 0.01 -0.08 0.02 -0.02 0.01 -0.01 0.00 8 6 -0.02 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 0.00 9 1 0.06 -0.04 0.02 0.11 -0.02 0.02 0.00 0.00 -0.01 10 1 0.18 0.10 0.01 -0.39 -0.22 -0.01 0.05 0.02 0.00 11 1 -0.01 0.00 0.00 0.01 -0.05 0.01 0.00 0.01 0.00 12 1 0.05 0.01 0.01 -0.45 0.09 -0.09 0.04 0.00 0.01 13 1 0.11 0.09 0.00 -0.04 -0.07 -0.01 0.05 0.03 -0.04 14 8 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 0.18 0.02 -0.07 0.22 0.04 -0.02 0.00 -0.06 -0.04 16 6 0.01 0.02 0.03 0.03 0.01 0.00 -0.02 0.02 0.02 17 6 -0.03 0.03 0.04 -0.05 0.02 0.04 0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 19 6 -0.05 -0.03 -0.02 -0.06 -0.04 -0.02 -0.02 0.01 0.01 20 6 0.03 0.01 0.00 0.04 0.01 -0.01 0.03 0.03 0.02 21 1 -0.14 -0.11 -0.03 -0.16 -0.14 -0.05 0.16 0.12 0.04 22 1 -0.09 -0.02 0.00 -0.26 0.00 0.08 0.01 0.00 0.00 23 1 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.06 0.06 24 1 -0.11 -0.02 0.02 -0.18 -0.06 0.00 -0.07 -0.04 -0.02 25 1 -0.37 0.12 0.23 -0.21 0.05 0.15 -0.10 0.03 0.09 26 8 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 27 1 0.07 0.17 -0.21 -0.02 -0.09 0.08 -0.19 -0.46 0.55 28 1 -0.64 0.30 -0.09 -0.02 -0.28 0.24 -0.34 -0.29 0.37 52 53 54 A A A Frequencies -- 1340.4125 1353.5249 1367.6674 Red. masses -- 2.6451 2.4926 2.3811 Frc consts -- 2.8000 2.6906 2.6242 IR Inten -- 18.1810 5.8580 1.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 0.05 0.01 0.00 -0.02 0.04 0.00 -0.01 2 6 -0.14 0.05 -0.03 0.04 -0.01 0.01 -0.02 0.01 -0.01 3 6 0.08 0.05 0.00 -0.03 0.25 -0.05 0.01 -0.01 0.00 4 6 0.01 0.00 0.00 -0.05 -0.07 0.01 0.03 0.02 0.00 5 6 -0.01 -0.03 0.01 0.12 -0.07 0.03 -0.02 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 -0.03 0.01 7 6 -0.02 0.00 0.00 -0.10 -0.11 0.01 0.01 0.01 0.00 8 6 0.02 -0.01 0.01 0.05 -0.04 0.02 -0.03 0.01 -0.01 9 1 0.02 -0.01 0.01 0.39 -0.18 0.09 0.05 -0.02 0.01 10 1 -0.03 0.00 -0.01 0.38 0.28 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.08 -0.02 -0.01 0.05 -0.01 12 1 -0.13 0.01 -0.02 -0.36 0.11 -0.09 -0.02 0.00 0.00 13 1 -0.17 -0.14 0.02 -0.38 -0.34 0.03 -0.07 -0.06 0.00 14 8 0.01 -0.04 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 15 6 -0.07 -0.15 -0.14 -0.01 0.03 0.03 -0.01 0.03 0.04 16 6 -0.06 0.03 0.05 0.01 -0.01 -0.01 0.16 -0.02 -0.07 17 6 0.09 0.05 0.02 -0.02 -0.02 -0.01 -0.09 -0.05 -0.02 18 6 0.00 -0.04 -0.04 0.00 0.01 0.01 0.00 0.12 0.13 19 6 -0.07 0.04 0.07 0.02 0.00 -0.01 0.10 -0.01 -0.04 20 6 0.02 0.03 0.03 -0.01 -0.01 -0.01 -0.16 -0.08 -0.02 21 1 0.35 0.25 0.11 -0.04 -0.03 -0.01 0.46 0.32 0.12 22 1 0.33 -0.04 -0.15 -0.05 0.01 0.03 0.15 -0.02 -0.07 23 1 0.00 -0.02 -0.03 0.00 0.01 0.01 0.01 -0.25 -0.26 24 1 -0.20 -0.12 -0.06 0.06 0.03 0.01 -0.12 -0.07 -0.03 25 1 -0.23 0.08 0.13 0.06 -0.02 -0.04 -0.46 0.11 0.28 26 8 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.04 0.12 -0.13 -0.03 -0.06 0.09 -0.02 -0.03 0.03 28 1 -0.29 0.39 -0.21 -0.03 0.01 -0.02 -0.21 0.04 0.04 55 56 57 A A A Frequencies -- 1371.1705 1390.5633 1439.1103 Red. masses -- 2.0842 1.4766 1.2639 Frc consts -- 2.3088 1.6823 1.5423 IR Inten -- 4.5102 21.0333 41.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.09 -0.08 -0.02 -0.09 -0.07 0.00 2 6 0.00 0.00 0.00 -0.07 0.03 -0.02 0.02 -0.01 0.00 3 6 -0.01 0.02 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 4 6 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 -0.02 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 -0.03 0.15 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.07 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 0.00 8 6 0.17 -0.04 0.03 0.02 -0.01 0.00 -0.01 0.00 0.00 9 1 -0.46 0.21 -0.10 -0.11 0.04 -0.02 0.02 -0.01 0.00 10 1 -0.21 -0.14 0.00 -0.10 -0.07 0.00 0.00 0.00 0.00 11 1 0.04 -0.36 0.08 0.01 -0.07 0.02 0.00 -0.01 0.00 12 1 0.15 -0.05 0.03 0.02 -0.02 0.01 0.03 -0.01 0.01 13 1 0.46 0.38 -0.04 0.03 0.02 -0.01 0.00 -0.01 0.01 14 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 15 6 0.00 -0.01 -0.01 -0.02 0.06 0.05 0.02 0.00 -0.01 16 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 17 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.03 0.02 0.01 18 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 19 6 0.00 0.00 0.00 0.06 -0.01 -0.03 -0.04 0.00 0.01 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 21 1 0.10 0.07 0.03 -0.17 -0.10 -0.05 0.03 0.01 -0.01 22 1 0.06 -0.01 -0.03 -0.23 0.05 0.13 0.09 -0.03 -0.06 23 1 0.00 -0.05 -0.05 -0.01 0.13 0.13 0.00 -0.10 -0.10 24 1 -0.06 -0.03 -0.01 0.24 0.14 0.06 -0.15 -0.09 -0.04 25 1 -0.12 0.03 0.07 0.23 -0.04 -0.14 -0.12 0.01 0.04 26 8 0.00 0.00 0.00 0.01 0.03 0.01 0.03 0.05 0.02 27 1 0.01 0.02 -0.03 -0.09 -0.18 0.25 -0.14 -0.29 0.41 28 1 0.03 -0.02 0.01 -0.55 0.38 -0.27 0.38 0.30 -0.62 58 59 60 A A A Frequencies -- 1494.9455 1505.2618 1539.9344 Red. masses -- 2.2445 2.1207 2.1301 Frc consts -- 2.9554 2.8311 2.9761 IR Inten -- 17.4470 7.7072 0.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 0.02 0.03 0.01 0.00 0.00 2 6 0.03 0.00 0.01 0.01 0.00 0.00 -0.04 0.00 0.00 3 6 -0.03 0.16 -0.03 0.00 0.01 0.00 0.13 0.01 0.02 4 6 0.09 -0.05 0.02 0.00 -0.01 0.00 -0.06 -0.10 0.01 5 6 -0.15 -0.02 -0.02 -0.01 0.00 0.00 -0.11 0.08 -0.03 6 6 -0.01 0.12 -0.03 0.00 0.01 0.00 0.09 0.03 0.01 7 6 0.14 0.02 0.02 0.01 0.00 0.00 -0.09 -0.12 0.01 8 6 -0.08 -0.07 0.00 -0.01 0.00 0.00 -0.09 0.09 -0.03 9 1 0.12 -0.17 0.05 0.04 -0.02 0.01 0.41 -0.10 0.08 10 1 -0.26 -0.32 0.03 0.01 -0.01 0.00 0.40 0.25 0.01 11 1 0.09 -0.61 0.14 0.01 -0.04 0.01 0.12 0.00 0.02 12 1 0.38 -0.23 0.11 0.05 -0.02 0.01 0.44 -0.11 0.09 13 1 -0.07 -0.20 0.04 0.01 -0.01 0.01 0.43 0.26 -0.01 14 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.01 -0.11 -0.12 -0.01 0.00 0.01 16 6 -0.01 0.00 0.00 0.09 0.05 0.02 0.00 -0.01 -0.01 17 6 0.01 0.00 0.00 -0.13 -0.02 0.03 0.01 0.01 0.00 18 6 0.00 0.01 0.01 0.01 -0.09 -0.09 -0.01 0.00 0.01 19 6 -0.01 0.00 0.00 0.12 0.03 -0.01 0.01 -0.01 -0.01 20 6 0.00 0.00 -0.01 -0.08 0.02 0.05 0.01 0.01 0.00 21 1 0.00 -0.01 -0.01 0.13 0.17 0.12 -0.04 -0.02 -0.01 22 1 0.03 -0.01 -0.02 -0.26 0.12 0.22 -0.03 0.00 0.01 23 1 0.00 -0.03 -0.03 -0.02 0.41 0.42 -0.01 -0.02 -0.01 24 1 -0.01 -0.02 -0.01 0.25 0.23 0.15 -0.03 -0.02 -0.01 25 1 0.02 -0.01 -0.02 -0.16 0.12 0.17 -0.02 0.00 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.02 -0.03 -0.02 -0.02 0.04 0.01 0.01 -0.01 28 1 -0.01 -0.04 0.06 0.36 0.03 -0.16 -0.06 0.01 0.01 61 62 63 A A A Frequencies -- 1547.7005 1636.9144 1645.3384 Red. masses -- 2.2121 5.3567 5.3823 Frc consts -- 3.1220 8.4567 8.5848 IR Inten -- 4.8616 10.9750 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.04 -0.27 0.06 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.07 0.19 -0.03 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.11 -0.20 0.06 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.07 0.35 -0.08 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.00 -0.19 0.04 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.14 0.15 -0.05 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.28 -0.01 0.04 0.00 0.00 0.00 10 1 0.03 0.02 0.00 0.19 -0.06 0.04 -0.01 -0.01 0.00 11 1 0.01 0.01 0.00 0.05 -0.52 0.12 0.00 0.00 0.00 12 1 0.03 -0.01 0.01 -0.26 -0.08 -0.02 0.00 0.00 0.00 13 1 0.04 0.03 0.00 -0.33 -0.10 -0.01 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.00 15 6 0.14 0.03 -0.02 0.00 0.00 0.00 0.00 -0.21 -0.21 16 6 -0.07 0.05 0.08 0.00 0.00 0.00 -0.09 0.11 0.14 17 6 -0.10 -0.09 -0.06 -0.01 0.00 0.00 -0.08 -0.17 -0.14 18 6 0.10 0.02 -0.02 0.00 0.00 0.00 0.00 0.25 0.26 19 6 -0.12 0.05 0.10 0.00 0.00 0.00 0.05 -0.13 -0.14 20 6 -0.06 -0.08 -0.06 0.00 0.00 0.00 0.11 0.15 0.11 21 1 0.41 0.21 0.05 0.00 0.00 0.00 -0.29 -0.11 0.03 22 1 0.44 -0.06 -0.21 0.00 0.00 0.00 -0.20 -0.09 -0.02 23 1 0.12 0.02 -0.02 0.00 0.00 0.00 0.03 -0.34 -0.36 24 1 0.41 0.21 0.07 0.01 0.00 0.00 0.26 0.03 -0.06 25 1 0.41 -0.04 -0.18 0.00 0.00 0.00 0.28 0.04 -0.06 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.02 -0.02 28 1 -0.03 0.00 -0.02 -0.01 0.02 -0.03 0.23 0.01 -0.06 64 65 66 A A A Frequencies -- 1657.3297 1665.7662 1770.2880 Red. masses -- 5.3878 5.5347 11.8621 Frc consts -- 8.7193 9.0484 21.9028 IR Inten -- 23.2399 0.1994 129.8584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.04 -0.04 0.00 2 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.24 0.74 0.01 3 6 0.18 0.06 0.01 0.00 0.00 0.00 0.02 -0.10 0.02 4 6 -0.27 -0.13 -0.01 0.01 0.01 0.00 -0.05 0.01 -0.01 5 6 0.27 -0.01 0.04 -0.01 0.00 0.00 0.05 -0.02 0.01 6 6 -0.14 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 7 6 0.27 0.13 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.01 8 6 -0.29 0.01 -0.05 0.01 0.00 0.00 -0.05 0.05 -0.02 9 1 0.28 -0.23 0.09 -0.01 0.01 0.00 0.12 0.00 0.01 10 1 -0.24 -0.29 0.02 0.01 0.01 0.00 0.05 0.00 0.01 11 1 -0.16 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 12 1 -0.26 0.19 -0.08 0.00 -0.01 0.00 -0.05 0.02 -0.01 13 1 0.29 0.31 -0.04 -0.01 -0.01 0.00 0.03 0.07 -0.01 14 8 0.01 0.02 0.00 0.00 0.01 0.00 -0.16 -0.48 -0.01 15 6 0.00 0.00 0.00 0.21 0.02 -0.05 0.01 0.02 0.00 16 6 -0.01 0.00 0.00 -0.29 0.01 0.12 -0.01 0.00 0.00 17 6 0.01 0.00 0.00 0.25 0.09 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 -0.13 -0.01 0.04 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.27 0.00 -0.10 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.28 -0.10 -0.01 0.00 0.00 0.00 21 1 0.02 0.01 0.01 0.28 0.25 0.14 -0.03 0.01 -0.02 22 1 0.00 0.00 0.00 -0.26 0.11 0.20 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.15 -0.05 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 -0.20 -0.20 -0.13 -0.01 -0.01 -0.01 25 1 0.01 0.00 0.00 0.33 -0.12 -0.24 0.01 -0.01 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 28 1 -0.04 0.02 0.00 0.02 0.01 -0.03 0.22 -0.16 0.04 67 68 69 A A A Frequencies -- 3090.9972 3177.4141 3185.4131 Red. masses -- 1.0850 1.0863 1.0856 Frc consts -- 6.1074 6.4617 6.4903 IR Inten -- 18.8252 6.5661 0.1209 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 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 -0.04 -0.10 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.38 -0.13 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.11 0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.44 0.07 13 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.05 0.07 -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 0.03 0.05 0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.03 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 -0.12 -0.10 -0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.27 0.05 -0.04 0.01 0.00 0.00 24 1 0.00 0.00 0.00 -0.25 0.25 0.34 0.00 0.00 0.00 25 1 0.02 0.02 0.02 -0.36 -0.56 -0.44 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 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.27 -0.71 -0.64 -0.01 -0.02 -0.02 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3185.9825 3195.9754 3196.8589 Red. masses -- 1.0871 1.0910 1.0899 Frc consts -- 6.5013 6.5655 6.5625 IR Inten -- 0.6938 24.5978 16.9585 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 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 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 0.04 -0.05 0.01 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 -0.07 -0.16 0.02 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.42 0.52 -0.17 11 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.25 0.63 -0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.11 0.04 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 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 -0.03 0.02 0.03 0.00 0.00 0.00 18 6 -0.05 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 19 6 0.02 0.04 0.03 0.02 0.03 0.03 0.00 0.00 0.00 20 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 21 1 -0.13 0.14 0.17 -0.19 0.20 0.25 0.00 0.00 0.00 22 1 -0.28 -0.44 -0.34 -0.24 -0.38 -0.30 0.00 0.00 0.00 23 1 0.56 0.11 -0.08 -0.35 -0.07 0.06 0.00 0.00 0.00 24 1 -0.07 0.07 0.09 0.29 -0.29 -0.39 0.00 0.00 0.00 25 1 0.20 0.31 0.24 -0.15 -0.23 -0.18 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 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3206.0927 3208.0007 3213.7125 Red. masses -- 1.0942 1.0949 1.0966 Frc consts -- 6.6267 6.6386 6.6731 IR Inten -- 38.6575 26.9762 9.3078 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 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.08 0.20 -0.03 0.00 -0.01 0.00 10 1 0.01 -0.01 0.00 0.26 -0.33 0.11 0.00 0.00 0.00 11 1 0.03 0.00 0.00 0.69 0.12 0.08 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.17 0.44 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.11 -0.14 0.05 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.02 18 6 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 20 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.03 -0.03 -0.04 21 1 0.30 -0.31 -0.39 -0.01 0.02 0.02 -0.34 0.36 0.45 22 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.24 0.38 0.29 23 1 0.50 0.10 -0.07 -0.02 0.00 0.00 0.40 0.08 -0.06 24 1 0.29 -0.30 -0.40 -0.01 0.01 0.01 0.14 -0.14 -0.19 25 1 -0.10 -0.15 -0.11 0.00 0.00 0.00 -0.05 -0.07 -0.05 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 -- 3225.0031 3231.1339 3735.9042 Red. masses -- 1.0927 1.0928 1.0663 Frc consts -- 6.6961 6.7219 8.7688 IR Inten -- 8.1063 3.1896 18.6034 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 -0.01 0.00 0.05 -0.06 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.37 0.87 -0.12 -0.02 -0.06 0.01 0.00 0.00 0.00 10 1 -0.17 0.21 -0.07 0.03 -0.04 0.01 0.00 0.00 0.00 11 1 -0.08 -0.02 -0.01 0.07 0.01 0.01 0.00 0.00 0.00 12 1 -0.01 -0.02 0.00 0.09 0.22 -0.03 0.00 0.00 0.00 13 1 -0.05 0.07 -0.02 -0.58 0.72 -0.27 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 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 -0.02 -0.04 -0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.60 0.69 28 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 1125.738747150.800147550.13656 X 1.00000 0.00199 0.00018 Y -0.00200 0.99923 0.03912 Z -0.00011 -0.03912 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07694 0.01211 0.01147 Rotational constants (GHZ): 1.60316 0.25238 0.23903 Zero-point vibrational energy 589236.2 (Joules/Mol) 140.83083 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.36 58.70 89.71 112.47 193.89 (Kelvin) 230.10 275.67 325.98 365.98 403.52 475.12 547.40 596.37 600.59 622.68 692.47 768.64 887.04 908.50 914.17 976.57 1009.06 1024.52 1035.15 1102.52 1144.11 1200.59 1230.03 1246.47 1247.98 1333.94 1371.76 1385.86 1417.22 1430.98 1448.05 1462.56 1466.14 1470.60 1485.61 1525.91 1529.01 1603.84 1607.24 1717.88 1718.57 1748.64 1753.38 1768.11 1778.84 1799.48 1928.55 1947.42 1967.77 1972.81 2000.71 2070.56 2150.89 2165.73 2215.62 2226.79 2355.15 2367.27 2384.52 2396.66 2547.05 4447.25 4571.58 4583.09 4583.91 4598.29 4599.56 4612.85 4615.59 4623.81 4640.05 4648.88 5375.13 Zero-point correction= 0.224428 (Hartree/Particle) Thermal correction to Energy= 0.237915 Thermal correction to Enthalpy= 0.238859 Thermal correction to Gibbs Free Energy= 0.182435 Sum of electronic and zero-point Energies= -690.921773 Sum of electronic and thermal Energies= -690.908286 Sum of electronic and thermal Enthalpies= -690.907342 Sum of electronic and thermal Free Energies= -690.963766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.294 52.048 118.754 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.475 Vibrational 147.516 46.087 44.320 Vibration 1 0.593 1.985 6.528 Vibration 2 0.594 1.981 5.220 Vibration 3 0.597 1.972 4.381 Vibration 4 0.599 1.964 3.936 Vibration 5 0.613 1.919 2.877 Vibration 6 0.622 1.891 2.551 Vibration 7 0.634 1.851 2.212 Vibration 8 0.650 1.801 1.906 Vibration 9 0.665 1.755 1.700 Vibration 10 0.680 1.710 1.531 Vibration 11 0.713 1.615 1.259 Vibration 12 0.750 1.512 1.037 Vibration 13 0.778 1.439 0.911 Vibration 14 0.780 1.432 0.901 Vibration 15 0.794 1.399 0.850 Vibration 16 0.838 1.292 0.707 Vibration 17 0.889 1.174 0.578 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.121825D-83 -83.914264 -193.219734 Total V=0 0.206696D+20 19.315331 44.475194 Vib (Bot) 0.359583D-98 -98.444200 -226.676148 Vib (Bot) 1 0.981682D+01 0.991971 2.284097 Vib (Bot) 2 0.507104D+01 0.705097 1.623546 Vib (Bot) 3 0.331086D+01 0.519941 1.197209 Vib (Bot) 4 0.263522D+01 0.420817 0.968968 Vib (Bot) 5 0.151097D+01 0.179257 0.412754 Vib (Bot) 6 0.126412D+01 0.101789 0.234377 Vib (Bot) 7 0.104396D+01 0.018683 0.043019 Vib (Bot) 8 0.870604D+00 -0.060179 -0.138568 Vib (Bot) 9 0.765666D+00 -0.115960 -0.267009 Vib (Bot) 10 0.685345D+00 -0.164091 -0.377833 Vib (Bot) 11 0.565736D+00 -0.247386 -0.569627 Vib (Bot) 12 0.475069D+00 -0.323243 -0.744294 Vib (Bot) 13 0.425391D+00 -0.371211 -0.854746 Vib (Bot) 14 0.421468D+00 -0.375235 -0.864011 Vib (Bot) 15 0.401726D+00 -0.396070 -0.911984 Vib (Bot) 16 0.347110D+00 -0.459533 -1.058113 Vib (Bot) 17 0.298180D+00 -0.525521 -1.210057 Vib (Bot) 18 0.238070D+00 -0.623295 -1.435190 Vib (V=0) 0.610092D+05 4.785395 11.018779 Vib (V=0) 1 0.103295D+02 1.014081 2.335008 Vib (V=0) 2 0.559563D+01 0.747849 1.721986 Vib (V=0) 3 0.384841D+01 0.585281 1.347659 Vib (V=0) 4 0.318224D+01 0.502733 1.157585 Vib (V=0) 5 0.209155D+01 0.320469 0.737906 Vib (V=0) 6 0.185941D+01 0.269376 0.620261 Vib (V=0) 7 0.165752D+01 0.219458 0.505321 Vib (V=0) 8 0.150397D+01 0.177239 0.408107 Vib (V=0) 9 0.141446D+01 0.150592 0.346751 Vib (V=0) 10 0.134835D+01 0.129803 0.298882 Vib (V=0) 11 0.125502D+01 0.098651 0.227153 Vib (V=0) 12 0.118970D+01 0.075439 0.173704 Vib (V=0) 13 0.115647D+01 0.063136 0.145375 Vib (V=0) 14 0.115394D+01 0.062183 0.143181 Vib (V=0) 15 0.114139D+01 0.057435 0.132249 Vib (V=0) 16 0.110868D+01 0.044804 0.103166 Vib (V=0) 17 0.108216D+01 0.034292 0.078960 Vib (V=0) 18 0.105378D+01 0.022752 0.052388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.279074D+07 6.445720 14.841819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087120 0.000065820 -0.000103865 2 6 -0.000043319 0.000040879 0.000056201 3 6 -0.000000161 -0.000001973 0.000028688 4 6 -0.000003716 0.000013571 -0.000015587 5 6 0.000005298 -0.000002442 -0.000004902 6 6 -0.000000348 0.000006767 -0.000006425 7 6 0.000002682 0.000004797 0.000000570 8 6 -0.000006026 -0.000015663 -0.000016719 9 1 0.000001166 -0.000002791 0.000003070 10 1 0.000004538 -0.000011643 0.000000862 11 1 0.000000982 0.000005568 0.000002265 12 1 0.000003858 0.000014342 0.000001484 13 1 -0.000002752 -0.000007419 0.000006858 14 8 0.000027696 -0.000020204 -0.000016389 15 6 -0.000008324 -0.000108825 -0.000012210 16 6 0.000035887 0.000039864 0.000028480 17 6 -0.000036702 0.000010852 -0.000011150 18 6 0.000008299 -0.000033606 -0.000014254 19 6 0.000041166 0.000009999 0.000029549 20 6 -0.000072925 0.000053962 -0.000011941 21 1 -0.000000639 -0.000011357 0.000008313 22 1 -0.000008827 -0.000005593 -0.000000170 23 1 0.000001900 -0.000005691 0.000000708 24 1 0.000004374 -0.000002677 -0.000002934 25 1 0.000003487 -0.000000044 -0.000003939 26 8 -0.000045892 -0.000049242 0.000072833 27 1 0.000004306 0.000015662 -0.000015963 28 1 -0.000003129 -0.000002912 -0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108825 RMS 0.000029677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073075 RMS 0.000013200 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 --- 0.00103 0.00255 0.00330 0.00754 0.01519 Eigenvalues --- 0.01545 0.01712 0.01747 0.01751 0.01804 Eigenvalues --- 0.02119 0.02220 0.02340 0.02397 0.02503 Eigenvalues --- 0.02525 0.02682 0.02707 0.02750 0.02773 Eigenvalues --- 0.02811 0.02815 0.03571 0.04983 0.07095 Eigenvalues --- 0.08094 0.11046 0.11085 0.11547 0.11710 Eigenvalues --- 0.12124 0.12216 0.12528 0.12558 0.13040 Eigenvalues --- 0.13092 0.15778 0.16087 0.17555 0.18582 Eigenvalues --- 0.19182 0.19262 0.19420 0.19636 0.19691 Eigenvalues --- 0.19994 0.20461 0.21584 0.26454 0.28747 Eigenvalues --- 0.28985 0.30665 0.32691 0.34326 0.34527 Eigenvalues --- 0.35752 0.35915 0.36020 0.36031 0.36065 Eigenvalues --- 0.36230 0.36250 0.36346 0.36756 0.37588 Eigenvalues --- 0.38005 0.41995 0.42180 0.42294 0.43326 Eigenvalues --- 0.46824 0.47212 0.47248 0.47431 0.50241 Eigenvalues --- 0.51342 0.51352 0.83137 Angle between quadratic step and forces= 73.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102823 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93054 0.00004 0.00000 0.00031 0.00031 2.93084 R2 2.85835 0.00003 0.00000 0.00012 0.00012 2.85846 R3 2.72016 -0.00007 0.00000 -0.00040 -0.00040 2.71976 R4 2.06766 0.00000 0.00000 0.00001 0.00001 2.06767 R5 2.83103 0.00001 0.00000 0.00002 0.00002 2.83105 R6 2.30834 -0.00004 0.00000 -0.00007 -0.00007 2.30826 R7 2.65412 0.00000 0.00000 0.00001 0.00001 2.65413 R8 2.65468 -0.00001 0.00000 -0.00005 -0.00005 2.65464 R9 2.63516 0.00000 0.00000 0.00001 0.00001 2.63517 R10 2.04883 -0.00001 0.00000 -0.00002 -0.00002 2.04881 R11 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R12 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R13 2.64196 0.00000 0.00000 -0.00001 -0.00001 2.64195 R14 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R15 2.62899 0.00001 0.00000 0.00002 0.00002 2.62901 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05066 0.00000 0.00000 0.00000 0.00000 2.05067 R18 2.64465 -0.00004 0.00000 -0.00016 -0.00016 2.64449 R19 2.65146 0.00006 0.00000 0.00019 0.00019 2.65165 R20 2.63749 0.00003 0.00000 0.00011 0.00011 2.63761 R21 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R22 2.63584 -0.00002 0.00000 -0.00009 -0.00009 2.63574 R23 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R24 2.63972 0.00002 0.00000 0.00010 0.00010 2.63981 R25 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R26 2.63432 -0.00003 0.00000 -0.00013 -0.00013 2.63419 R27 2.05366 0.00000 0.00000 0.00001 0.00001 2.05367 R28 2.05157 0.00000 0.00000 -0.00001 -0.00001 2.05156 R29 1.83488 0.00001 0.00000 0.00000 0.00000 1.83488 A1 2.00327 -0.00002 0.00000 -0.00030 -0.00030 2.00297 A2 1.87714 -0.00001 0.00000 -0.00001 -0.00001 1.87713 A3 1.88817 0.00000 0.00000 -0.00003 -0.00003 1.88814 A4 1.96731 0.00003 0.00000 0.00035 0.00035 1.96765 A5 1.89692 -0.00001 0.00000 -0.00013 -0.00013 1.89679 A6 1.82088 0.00000 0.00000 0.00015 0.00015 1.82103 A7 2.05823 -0.00003 0.00000 -0.00011 -0.00011 2.05811 A8 2.11630 0.00001 0.00000 0.00004 0.00004 2.11635 A9 2.10848 0.00001 0.00000 0.00007 0.00007 2.10855 A10 2.15142 -0.00002 0.00000 -0.00013 -0.00013 2.15129 A11 2.05147 0.00002 0.00000 0.00010 0.00010 2.05157 A12 2.08025 0.00000 0.00000 0.00003 0.00003 2.08028 A13 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A14 2.09771 0.00000 0.00000 0.00002 0.00002 2.09773 A15 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 A16 2.09818 -0.00001 0.00000 -0.00003 -0.00003 2.09815 A17 2.08920 0.00001 0.00000 0.00005 0.00005 2.08925 A18 2.09579 0.00000 0.00000 -0.00002 -0.00002 2.09577 A19 2.09397 0.00000 0.00000 0.00002 0.00002 2.09399 A20 2.09425 0.00000 0.00000 0.00002 0.00002 2.09428 A21 2.09495 -0.00001 0.00000 -0.00004 -0.00004 2.09491 A22 2.09334 0.00000 0.00000 0.00001 0.00001 2.09335 A23 2.09627 -0.00001 0.00000 -0.00005 -0.00005 2.09622 A24 2.09358 0.00000 0.00000 0.00004 0.00004 2.09362 A25 2.10360 0.00000 0.00000 -0.00003 -0.00003 2.10357 A26 2.06457 0.00000 0.00000 0.00005 0.00005 2.06462 A27 2.11500 0.00000 0.00000 -0.00002 -0.00002 2.11499 A28 2.08876 0.00000 0.00000 0.00011 0.00011 2.08887 A29 2.12196 -0.00001 0.00000 -0.00013 -0.00013 2.12183 A30 2.07158 0.00000 0.00000 0.00003 0.00003 2.07161 A31 2.11029 0.00000 0.00000 -0.00001 -0.00001 2.11028 A32 2.08467 0.00000 0.00000 0.00004 0.00004 2.08471 A33 2.08822 0.00000 0.00000 -0.00003 -0.00003 2.08819 A34 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A35 2.09148 0.00000 0.00000 -0.00002 -0.00002 2.09145 A36 2.09848 0.00000 0.00000 0.00003 0.00003 2.09850 A37 2.08875 0.00000 0.00000 0.00001 0.00001 2.08876 A38 2.09780 0.00000 0.00000 0.00001 0.00001 2.09781 A39 2.09664 0.00000 0.00000 -0.00002 -0.00002 2.09661 A40 2.09922 0.00000 0.00000 0.00001 0.00001 2.09923 A41 2.09552 -0.00001 0.00000 -0.00008 -0.00008 2.09544 A42 2.08840 0.00000 0.00000 0.00007 0.00007 2.08847 A43 2.10329 -0.00001 0.00000 -0.00003 -0.00003 2.10325 A44 2.09478 0.00000 0.00000 -0.00008 -0.00008 2.09471 A45 2.08478 0.00001 0.00000 0.00011 0.00011 2.08489 A46 1.87188 0.00004 0.00000 0.00030 0.00030 1.87219 D1 2.87140 -0.00002 0.00000 -0.00109 -0.00109 2.87031 D2 -0.29012 -0.00001 0.00000 -0.00107 -0.00107 -0.29119 D3 -1.20727 0.00001 0.00000 -0.00086 -0.00086 -1.20812 D4 1.91439 0.00001 0.00000 -0.00084 -0.00084 1.91355 D5 0.75020 0.00000 0.00000 -0.00070 -0.00070 0.74950 D6 -2.41132 0.00000 0.00000 -0.00069 -0.00069 -2.41201 D7 -2.17590 0.00001 0.00000 0.00106 0.00106 -2.17484 D8 1.01150 0.00001 0.00000 0.00096 0.00096 1.01245 D9 1.95009 0.00000 0.00000 0.00103 0.00103 1.95112 D10 -1.14570 0.00000 0.00000 0.00092 0.00092 -1.14478 D11 -0.05948 -0.00001 0.00000 0.00073 0.00073 -0.05875 D12 3.12792 0.00000 0.00000 0.00062 0.00063 3.12854 D13 -1.30597 0.00000 0.00000 -0.00160 -0.00160 -1.30757 D14 0.91961 -0.00001 0.00000 -0.00175 -0.00175 0.91786 D15 2.97451 0.00000 0.00000 -0.00164 -0.00164 2.97287 D16 0.16358 0.00000 0.00000 0.00083 0.00083 0.16441 D17 -2.96841 0.00000 0.00000 0.00067 0.00067 -2.96774 D18 -2.95817 0.00000 0.00000 0.00081 0.00081 -2.95736 D19 0.19302 0.00000 0.00000 0.00066 0.00066 0.19368 D20 -3.12503 0.00000 0.00000 -0.00040 -0.00040 -3.12543 D21 0.05748 -0.00001 0.00000 -0.00055 -0.00055 0.05693 D22 0.00682 -0.00001 0.00000 -0.00024 -0.00024 0.00658 D23 -3.09386 -0.00001 0.00000 -0.00039 -0.00039 -3.09425 D24 3.11973 0.00000 0.00000 0.00026 0.00026 3.11999 D25 -0.01715 0.00000 0.00000 0.00014 0.00014 -0.01701 D26 -0.01267 0.00000 0.00000 0.00011 0.00011 -0.01256 D27 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D28 0.00367 0.00000 0.00000 0.00015 0.00015 0.00383 D29 -3.13307 0.00000 0.00000 0.00023 0.00023 -3.13284 D30 3.10458 0.00000 0.00000 0.00031 0.00031 3.10489 D31 -0.03216 0.00001 0.00000 0.00038 0.00038 -0.03178 D32 -0.00847 0.00000 0.00000 0.00007 0.00007 -0.00840 D33 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D34 3.12826 0.00000 0.00000 -0.00001 -0.00001 3.12825 D35 -0.00991 0.00000 0.00000 -0.00007 -0.00007 -0.00997 D36 0.00264 0.00000 0.00000 -0.00019 -0.00019 0.00245 D37 -3.13879 0.00000 0.00000 -0.00026 -0.00026 -3.13905 D38 3.14081 0.00000 0.00000 -0.00014 -0.00014 3.14067 D39 -0.00063 0.00000 0.00000 -0.00020 -0.00020 -0.00082 D40 0.00798 0.00000 0.00000 0.00011 0.00011 0.00809 D41 -3.13846 0.00000 0.00000 0.00023 0.00023 -3.13823 D42 -3.13377 0.00000 0.00000 0.00017 0.00017 -3.13360 D43 0.00298 0.00000 0.00000 0.00028 0.00028 0.00326 D44 -3.09613 0.00000 0.00000 -0.00008 -0.00008 -3.09622 D45 0.04097 0.00000 0.00000 -0.00007 -0.00007 0.04090 D46 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D47 3.13808 0.00000 0.00000 0.00002 0.00002 3.13811 D48 3.08960 0.00000 0.00000 0.00005 0.00005 3.08965 D49 -0.07966 0.00000 0.00000 -0.00008 -0.00008 -0.07974 D50 -0.00662 0.00000 0.00000 -0.00006 -0.00006 -0.00668 D51 3.10730 0.00000 0.00000 -0.00018 -0.00018 3.10712 D52 0.00450 0.00000 0.00000 0.00007 0.00007 0.00457 D53 3.14109 0.00000 0.00000 0.00004 0.00004 3.14112 D54 -3.13260 0.00000 0.00000 0.00006 0.00006 -3.13254 D55 0.00399 0.00000 0.00000 0.00003 0.00003 0.00402 D56 -0.00435 0.00000 0.00000 -0.00010 -0.00010 -0.00445 D57 3.13937 0.00000 0.00000 -0.00005 -0.00005 3.13933 D58 -3.14091 0.00000 0.00000 -0.00007 -0.00007 -3.14099 D59 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00279 D60 -0.00127 0.00000 0.00000 0.00006 0.00006 -0.00121 D61 -3.13293 0.00000 0.00000 0.00003 0.00003 -3.13290 D62 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D63 0.00653 0.00000 0.00000 -0.00003 -0.00003 0.00650 D64 0.00682 0.00000 0.00000 0.00002 0.00002 0.00684 D65 -3.10725 0.00000 0.00000 0.00014 0.00014 -3.10711 D66 3.13853 0.00000 0.00000 0.00005 0.00005 3.13858 D67 0.02445 0.00000 0.00000 0.00018 0.00018 0.02463 Item Value Threshold Converged? 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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 16:40:09 2017.