Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/72966/Gau-8255.inp" -scrdir="/scratch/webmo-13362/72966/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8256. 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 D ------------------ 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 2.81908 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 123.40816 D24 44.92569 D25 -116.98663 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) 2.8191 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 123.4082 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -59.4109 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -116.9866 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 60.1943 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -100.1683 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 78.8318 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 139.6283 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -41.3717 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 19.5213 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -161.4786 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 44.9257 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 167.9324 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -73.2445 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -12.7405 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 168.1406 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 170.0434 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -9.0755 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.3626 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1471 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.2539 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.9616 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.5327 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.3143 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.3739 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.4731 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.013 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.704 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.2428 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.4742 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.1653 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9809 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.5506 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.3032 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0463 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8927 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.9 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.039 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.2262 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.6159 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.8347 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.3232 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7731 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.3767 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.2419 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.6083 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1686 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.6028 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.1606 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3891 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3987 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8861 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4514 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.036 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1514 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6299 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6368 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1445 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2494 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8833 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9693 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.102 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.4068 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.625 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7255 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.551467 3 6 0 1.336510 0.000000 2.244170 4 6 0 2.549440 -0.259005 1.582589 5 6 0 3.753658 -0.256418 2.287986 6 6 0 3.759806 0.004534 3.658671 7 6 0 2.557688 0.260240 4.326459 8 6 0 1.356610 0.255553 3.625286 9 1 0 0.411779 0.445210 4.124066 10 1 0 2.561085 0.461848 5.394125 11 1 0 4.698009 0.006614 4.206901 12 1 0 4.684343 -0.462694 1.766964 13 1 0 2.565417 -0.476771 0.518316 14 8 0 -1.032552 0.050845 2.194011 15 6 0 1.388809 -0.068388 -0.585545 16 6 0 2.008614 1.093477 -1.053939 17 6 0 3.302924 1.047896 -1.574436 18 6 0 3.985067 -0.167361 -1.637436 19 6 0 3.368444 -1.332869 -1.175349 20 6 0 2.079244 -1.284027 -0.648291 21 1 0 1.594161 -2.187235 -0.293902 22 1 0 3.895037 -2.282448 -1.224037 23 1 0 4.990785 -0.207932 -2.047611 24 1 0 3.772483 1.958523 -1.936970 25 1 0 1.475860 2.041512 -1.014449 26 8 0 -0.749454 -1.136255 -0.448387 27 1 0 -1.565090 -1.191108 0.075432 28 1 0 -0.475333 0.933433 -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 2.831024 2.466618 3.726264 16 C 2.518136 3.466751 3.539059 3.012139 4.004479 17 C 3.806079 4.666761 4.421156 3.498933 4.101548 18 C 4.311608 5.106649 4.702098 3.526752 3.933245 19 C 3.808464 4.534146 4.195045 3.070859 3.647167 20 C 2.528293 3.287996 3.250648 2.499716 3.532898 21 H 2.722448 3.275779 3.360385 2.855144 3.880415 22 H 4.677516 5.299463 4.876894 3.712426 4.056981 23 H 5.398507 6.156666 5.640598 4.375057 4.508906 24 H 4.671113 5.498785 5.220317 4.335962 4.770385 25 H 2.715703 3.595811 3.847829 3.631743 4.623302 26 O 1.433111 2.419127 3.590569 3.972044 5.342272 27 H 1.968231 2.459049 3.813324 4.479922 5.835933 28 H 1.102232 2.164809 3.293590 3.778785 5.120783 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 4.862130 5.059847 4.223396 4.837231 6.116521 16 C 5.144041 5.472152 4.798163 5.457276 6.502438 17 C 5.355628 5.999695 5.608302 6.418323 7.032397 18 C 5.303682 6.147218 5.897786 6.807241 7.201838 19 C 5.030861 5.784913 5.442119 6.323546 6.857902 20 C 4.799438 5.230852 4.599562 5.342855 6.308014 21 H 5.011656 5.316602 4.624249 5.276953 6.348719 22 H 5.393461 6.249942 6.033324 6.940851 7.287706 23 H 5.841413 6.838707 6.753059 7.712554 7.856938 24 H 5.927010 6.602306 6.298829 7.093702 7.579742 25 H 5.586030 5.733113 4.973028 5.484959 6.689011 26 O 6.205059 5.973822 4.792437 4.975622 6.902793 27 H 6.528681 6.097126 4.819815 4.793431 6.931527 28 H 5.900250 5.608622 4.423026 4.580433 6.508249 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 5.824428 4.068208 1.664239 3.688243 0.000000 16 C 6.007541 4.187921 2.290784 4.570005 1.397670 17 C 6.037746 3.918565 2.692236 5.830236 2.426485 18 C 5.890231 3.488000 2.599693 6.316969 2.803003 19 C 5.703558 3.338563 2.060645 5.712794 2.421928 20 C 5.665384 3.646174 1.499667 4.420841 1.399435 21 H 5.891016 4.095172 2.128080 4.254213 2.148660 22 H 5.948080 3.588955 2.839746 6.434939 3.404544 23 H 6.265035 3.835334 3.540998 7.371493 3.889902 24 H 6.512581 4.518065 3.662799 6.617598 3.408316 25 H 6.464174 4.929672 3.142969 4.533112 2.154812 26 O 7.256219 5.906574 3.515367 2.910604 2.394018 27 H 7.598024 6.515158 4.215153 2.512850 3.228453 28 H 6.951578 5.746612 3.460748 2.743371 2.130136 16 17 18 19 20 16 C 0.000000 17 C 1.395791 0.000000 18 C 2.415894 1.395040 0.000000 19 C 2.784068 2.414872 1.397196 0.000000 20 C 2.412895 2.791595 2.420229 1.393633 0.000000 21 H 3.393007 3.876301 3.406083 2.157538 1.084749 22 H 3.870968 3.400672 2.156988 1.086909 2.150682 23 H 3.402116 2.156356 1.086903 2.158313 3.404871 24 H 2.153899 1.086812 2.157382 3.402437 3.878387 25 H 1.088190 2.153839 3.400493 3.872236 3.399611 26 O 3.597963 4.739227 4.976774 4.186194 2.839601 27 H 4.389324 5.606493 5.897984 5.091592 3.716663 28 H 2.588626 3.975508 4.773089 4.539106 3.396494 21 22 23 24 25 21 H 0.000000 22 H 2.483596 0.000000 23 H 4.304670 2.486474 0.000000 24 H 4.963070 4.302224 2.487977 0.000000 25 H 4.291327 4.959131 4.299084 2.476370 0.000000 26 O 2.573122 4.846308 6.030725 5.678155 3.920543 27 H 3.333098 5.717748 6.960851 6.516105 4.570017 28 H 3.744835 5.497107 5.838384 4.651383 2.342175 26 27 28 26 O 0.000000 27 H 0.970905 0.000000 28 H 2.090418 2.424121 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563852 1.921163 0.266437 2 6 0 -0.963978 1.671289 0.164709 3 6 0 -1.426581 0.242862 0.056586 4 6 0 -0.561058 -0.830930 -0.215101 5 6 0 -1.058041 -2.131201 -0.315271 6 6 0 -2.421720 -2.372884 -0.145332 7 6 0 -3.291392 -1.310558 0.122152 8 6 0 -2.797933 -0.013940 0.219805 9 1 0 -3.455139 0.825864 0.420467 10 1 0 -4.353735 -1.497346 0.252938 11 1 0 -2.807599 -3.385709 -0.223223 12 1 0 -0.380307 -2.952538 -0.530375 13 1 0 0.502048 -0.662857 -0.363124 14 8 0 -1.769248 2.582278 0.221699 15 6 0 1.372514 0.650972 0.171510 16 6 0 1.869303 0.049524 1.331226 17 6 0 2.597084 -1.139332 1.259199 18 6 0 2.840508 -1.732066 0.020027 19 6 0 2.350662 -1.132529 -1.143057 20 6 0 1.617073 0.050050 -1.068450 21 1 0 1.239927 0.522382 -1.969196 22 1 0 2.539283 -1.589441 -2.111057 23 1 0 3.411956 -2.654626 -0.040701 24 1 0 2.979278 -1.595479 2.168604 25 1 0 1.688814 0.514075 2.298580 26 8 0 0.947119 2.796550 -0.801557 27 1 0 0.300426 3.518956 -0.852312 28 1 0 0.770332 2.391579 1.241625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7277898 0.5413401 0.3571711 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 1048.4159632631 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= 4.12D-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) = -691.066744748 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0087 ********************************************************************** 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 -- -19.15380 -19.14582 -10.27894 -10.25374 -10.20557 Alpha occ. eigenvalues -- -10.20373 -10.20302 -10.20028 -10.20024 -10.19866 Alpha occ. eigenvalues -- -10.19625 -10.19494 -10.19154 -10.19094 -10.18703 Alpha occ. eigenvalues -- -10.16883 -1.05127 -1.01965 -0.88441 -0.85115 Alpha occ. eigenvalues -- -0.79237 -0.76450 -0.75304 -0.73959 -0.70713 Alpha occ. eigenvalues -- -0.62671 -0.62638 -0.60356 -0.59882 -0.56173 Alpha occ. eigenvalues -- -0.52976 -0.51802 -0.50519 -0.48571 -0.47247 Alpha occ. eigenvalues -- -0.45886 -0.44327 -0.44191 -0.43492 -0.42774 Alpha occ. eigenvalues -- -0.42689 -0.41913 -0.40314 -0.37588 -0.36460 Alpha occ. eigenvalues -- -0.35794 -0.35571 -0.34961 -0.34068 -0.32497 Alpha occ. eigenvalues -- -0.29394 -0.27583 -0.25728 -0.25198 -0.24254 Alpha occ. eigenvalues -- -0.21741 Alpha virt. eigenvalues -- -0.05853 -0.03014 -0.01652 0.01109 0.03852 Alpha virt. eigenvalues -- 0.08446 0.09670 0.10449 0.11616 0.13642 Alpha virt. eigenvalues -- 0.14548 0.15269 0.15585 0.16697 0.17711 Alpha virt. eigenvalues -- 0.18140 0.18813 0.18950 0.20653 0.23835 Alpha virt. eigenvalues -- 0.24677 0.26298 0.28074 0.29405 0.29831 Alpha virt. eigenvalues -- 0.30669 0.31719 0.32492 0.33548 0.35201 Alpha virt. eigenvalues -- 0.37066 0.38627 0.45923 0.48840 0.50208 Alpha virt. eigenvalues -- 0.50851 0.51330 0.52932 0.53445 0.54507 Alpha virt. eigenvalues -- 0.54960 0.55468 0.56437 0.56834 0.58069 Alpha virt. eigenvalues -- 0.58403 0.59358 0.59545 0.60466 0.60834 Alpha virt. eigenvalues -- 0.61331 0.62649 0.62975 0.64326 0.64528 Alpha virt. eigenvalues -- 0.66368 0.66556 0.68254 0.69520 0.70798 Alpha virt. eigenvalues -- 0.74402 0.74762 0.75278 0.77053 0.79565 Alpha virt. eigenvalues -- 0.80808 0.81875 0.82288 0.83131 0.83541 Alpha virt. eigenvalues -- 0.83691 0.84217 0.84770 0.85817 0.87627 Alpha virt. eigenvalues -- 0.89172 0.90561 0.90859 0.91737 0.93835 Alpha virt. eigenvalues -- 0.94728 0.95950 0.98386 0.98719 0.99244 Alpha virt. eigenvalues -- 1.02551 1.04411 1.04699 1.07435 1.08214 Alpha virt. eigenvalues -- 1.09229 1.10844 1.12446 1.15336 1.16007 Alpha virt. eigenvalues -- 1.16481 1.17936 1.20119 1.21834 1.25377 Alpha virt. eigenvalues -- 1.26341 1.28423 1.31796 1.35059 1.37995 Alpha virt. eigenvalues -- 1.39585 1.41604 1.42473 1.44336 1.45169 Alpha virt. eigenvalues -- 1.46057 1.47612 1.48433 1.48538 1.49941 Alpha virt. eigenvalues -- 1.50767 1.52710 1.56996 1.60933 1.63156 Alpha virt. eigenvalues -- 1.65543 1.69925 1.71679 1.74954 1.76643 Alpha virt. eigenvalues -- 1.77167 1.78919 1.80595 1.81193 1.83902 Alpha virt. eigenvalues -- 1.85174 1.88406 1.90459 1.91066 1.91598 Alpha virt. eigenvalues -- 1.93714 1.95436 1.97080 1.97742 1.99383 Alpha virt. eigenvalues -- 2.01411 2.04040 2.05194 2.06177 2.08868 Alpha virt. eigenvalues -- 2.09265 2.12107 2.13616 2.14929 2.15855 Alpha virt. eigenvalues -- 2.16972 2.18514 2.18587 2.21668 2.21988 Alpha virt. eigenvalues -- 2.28876 2.29076 2.29372 2.29827 2.30837 Alpha virt. eigenvalues -- 2.31994 2.34176 2.38390 2.39950 2.45164 Alpha virt. eigenvalues -- 2.48660 2.51577 2.57021 2.59225 2.60200 Alpha virt. eigenvalues -- 2.61320 2.61380 2.63996 2.65606 2.67459 Alpha virt. eigenvalues -- 2.68719 2.71847 2.73441 2.74154 2.76142 Alpha virt. eigenvalues -- 2.77079 2.77911 2.80674 2.87194 2.89169 Alpha virt. eigenvalues -- 2.94487 3.00074 3.05015 3.06388 3.16619 Alpha virt. eigenvalues -- 3.40640 3.42723 3.78368 4.03102 4.09095 Alpha virt. eigenvalues -- 4.11443 4.13224 4.14260 4.19466 4.23835 Alpha virt. eigenvalues -- 4.30703 4.36272 4.37397 4.40546 4.57257 Alpha virt. eigenvalues -- 4.68816 4.73006 4.80305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197134 0.239335 -0.091019 -0.018775 0.000131 -0.000044 2 C 0.239335 4.762353 0.287708 -0.020231 0.005822 -0.000001 3 C -0.091019 0.287708 5.063998 0.474786 -0.007219 -0.041537 4 C -0.018775 -0.020231 0.474786 5.110499 0.530816 -0.027308 5 C 0.000131 0.005822 -0.007219 0.530816 4.913008 0.528372 6 C -0.000044 -0.000001 -0.041537 -0.027308 0.528372 4.880302 7 C -0.000122 0.006102 -0.021517 -0.041151 -0.029038 0.529588 8 C 0.010201 -0.046970 0.472589 -0.059231 -0.046530 -0.024852 9 H 0.000655 -0.009851 -0.042588 0.004927 0.000527 0.004274 10 H 0.000002 -0.000167 0.003318 0.000946 0.004251 -0.043806 11 H 0.000000 0.000011 0.000937 0.004927 -0.040574 0.353469 12 H 0.000009 -0.000094 0.005321 -0.036022 0.356373 -0.048967 13 H 0.000924 -0.011765 -0.091649 0.354492 -0.044832 0.007562 14 O -0.070514 0.518953 -0.092143 0.003964 -0.000052 -0.000019 15 C 0.264927 -0.009036 -0.002707 -0.063503 0.000921 -0.000132 16 C -0.040202 -0.000287 -0.001059 -0.013002 0.000125 -0.000025 17 C 0.005971 -0.000253 0.000009 0.004668 -0.000684 0.000031 18 C 0.000249 -0.000025 0.000267 0.000838 -0.000984 0.000058 19 C 0.006292 -0.000103 0.001829 -0.026057 0.000293 -0.000037 20 C -0.050923 -0.007158 0.005008 -0.135656 0.005467 -0.000166 21 H -0.010226 0.000602 0.000606 0.003832 0.000160 -0.000006 22 H -0.000168 0.000007 -0.000042 0.000402 0.000172 -0.000001 23 H 0.000006 0.000000 0.000002 -0.000069 -0.000026 0.000000 24 H -0.000153 0.000002 -0.000004 -0.000023 0.000003 0.000000 25 H -0.009491 0.000087 0.000151 -0.000260 0.000040 0.000000 26 O 0.213368 -0.023429 0.004808 -0.000497 -0.000005 0.000000 27 H -0.029358 -0.004756 0.001462 -0.000060 0.000001 0.000000 28 H 0.351307 -0.036221 0.006501 -0.000567 0.000012 0.000000 7 8 9 10 11 12 1 C -0.000122 0.010201 0.000655 0.000002 0.000000 0.000009 2 C 0.006102 -0.046970 -0.009851 -0.000167 0.000011 -0.000094 3 C -0.021517 0.472589 -0.042588 0.003318 0.000937 0.005321 4 C -0.041151 -0.059231 0.004927 0.000946 0.004927 -0.036022 5 C -0.029038 -0.046530 0.000527 0.004251 -0.040574 0.356373 6 C 0.529588 -0.024852 0.004274 -0.043806 0.353469 -0.048967 7 C 4.915274 0.497819 -0.043430 0.360750 -0.045036 0.004587 8 C 0.497819 5.029224 0.354887 -0.040278 0.004478 0.000490 9 H -0.043430 0.354887 0.563093 -0.004690 -0.000155 0.000020 10 H 0.360750 -0.040278 -0.004690 0.592311 -0.005548 -0.000185 11 H -0.045036 0.004478 -0.000155 -0.005548 0.601856 -0.004721 12 H 0.004587 0.000490 0.000020 -0.000185 -0.004721 0.606476 13 H 0.000598 0.009369 -0.000249 0.000023 -0.000296 -0.012739 14 O 0.001012 -0.000725 0.015517 0.000005 0.000000 0.000000 15 C -0.000070 -0.001626 0.000003 0.000000 0.000003 0.000156 16 C -0.000007 -0.000145 -0.000001 0.000000 0.000001 -0.000170 17 C 0.000001 0.000011 0.000000 0.000000 -0.000001 -0.000110 18 C 0.000000 0.000004 0.000000 0.000000 -0.000001 0.001204 19 C -0.000006 -0.000020 0.000000 0.000000 0.000004 0.003114 20 C -0.000059 -0.000579 0.000003 0.000000 0.000007 0.000726 21 H 0.000001 -0.000057 0.000000 0.000000 0.000000 0.000012 22 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000107 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 25 H 0.000000 -0.000013 0.000000 0.000000 0.000000 -0.000001 26 O 0.000000 -0.000066 -0.000001 0.000000 0.000000 0.000000 27 H 0.000000 -0.000032 -0.000012 0.000000 0.000000 0.000000 28 H 0.000000 -0.000351 -0.000015 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000924 -0.070514 0.264927 -0.040202 0.005971 0.000249 2 C -0.011765 0.518953 -0.009036 -0.000287 -0.000253 -0.000025 3 C -0.091649 -0.092143 -0.002707 -0.001059 0.000009 0.000267 4 C 0.354492 0.003964 -0.063503 -0.013002 0.004668 0.000838 5 C -0.044832 -0.000052 0.000921 0.000125 -0.000684 -0.000984 6 C 0.007562 -0.000019 -0.000132 -0.000025 0.000031 0.000058 7 C 0.000598 0.001012 -0.000070 -0.000007 0.000001 0.000000 8 C 0.009369 -0.000725 -0.001626 -0.000145 0.000011 0.000004 9 H -0.000249 0.015517 0.000003 -0.000001 0.000000 0.000000 10 H 0.000023 0.000005 0.000000 0.000000 0.000000 0.000000 11 H -0.000296 0.000000 0.000003 0.000001 -0.000001 -0.000001 12 H -0.012739 0.000000 0.000156 -0.000170 -0.000110 0.001204 13 H 0.864473 -0.000039 -0.060934 -0.015693 0.004118 0.004672 14 O -0.000039 8.084789 0.004519 -0.000022 0.000001 0.000000 15 C -0.060934 0.004519 5.058802 0.547146 -0.011224 -0.041291 16 C -0.015693 -0.000022 0.547146 4.937358 0.511457 -0.033992 17 C 0.004118 0.000001 -0.011224 0.511457 4.866119 0.546647 18 C 0.004672 0.000000 -0.041291 -0.033992 0.546647 4.862624 19 C -0.011105 0.000000 -0.024545 -0.040824 -0.025641 0.529165 20 C -0.079678 -0.000076 0.478814 -0.047144 -0.049422 -0.028738 21 H -0.012781 -0.000053 -0.047361 0.006445 0.000086 0.004724 22 H -0.001602 0.000000 0.004445 0.000699 0.004772 -0.043067 23 H 0.000141 0.000000 0.000521 0.004767 -0.041922 0.361677 24 H 0.000019 0.000000 0.003972 -0.038939 0.359428 -0.042535 25 H -0.000054 -0.000012 -0.047098 0.358458 -0.043811 0.004944 26 O 0.000733 -0.006650 -0.051727 0.001279 -0.000070 0.000001 27 H -0.000067 0.014710 0.007491 -0.000161 0.000004 0.000000 28 H -0.000148 -0.002381 -0.065118 -0.003393 0.000127 0.000010 19 20 21 22 23 24 1 C 0.006292 -0.050923 -0.010226 -0.000168 0.000006 -0.000153 2 C -0.000103 -0.007158 0.000602 0.000007 0.000000 0.000002 3 C 0.001829 0.005008 0.000606 -0.000042 0.000002 -0.000004 4 C -0.026057 -0.135656 0.003832 0.000402 -0.000069 -0.000023 5 C 0.000293 0.005467 0.000160 0.000172 -0.000026 0.000003 6 C -0.000037 -0.000166 -0.000006 -0.000001 0.000000 0.000000 7 C -0.000006 -0.000059 0.000001 0.000000 0.000000 0.000000 8 C -0.000020 -0.000579 -0.000057 -0.000001 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 0.000004 0.000007 0.000000 0.000000 0.000000 0.000000 12 H 0.003114 0.000726 0.000012 0.000107 0.000033 0.000001 13 H -0.011105 -0.079678 -0.012781 -0.001602 0.000141 0.000019 14 O 0.000000 -0.000076 -0.000053 0.000000 0.000000 0.000000 15 C -0.024545 0.478814 -0.047361 0.004445 0.000521 0.003972 16 C -0.040824 -0.047144 0.006445 0.000699 0.004767 -0.038939 17 C -0.025641 -0.049422 0.000086 0.004772 -0.041922 0.359428 18 C 0.529165 -0.028738 0.004724 -0.043067 0.361677 -0.042535 19 C 4.894097 0.508056 -0.040622 0.363845 -0.043186 0.004598 20 C 0.508056 5.235915 0.375701 -0.041690 0.004730 0.000643 21 H -0.040622 0.375701 0.548379 -0.005398 -0.000147 0.000016 22 H 0.363845 -0.041690 -0.005398 0.582822 -0.005539 -0.000173 23 H -0.043186 0.004730 -0.000147 -0.005539 0.586348 -0.005541 24 H 0.004598 0.000643 0.000016 -0.000173 -0.005541 0.584957 25 H 0.000206 0.006518 -0.000140 0.000016 -0.000171 -0.005529 26 O 0.000476 0.002363 0.010963 0.000000 0.000000 0.000000 27 H 0.000002 0.000033 -0.000427 0.000000 0.000000 0.000000 28 H -0.000115 0.007754 0.000420 0.000002 0.000000 -0.000010 25 26 27 28 1 C -0.009491 0.213368 -0.029358 0.351307 2 C 0.000087 -0.023429 -0.004756 -0.036221 3 C 0.000151 0.004808 0.001462 0.006501 4 C -0.000260 -0.000497 -0.000060 -0.000567 5 C 0.000040 -0.000005 0.000001 0.000012 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C -0.000013 -0.000066 -0.000032 -0.000351 9 H 0.000000 -0.000001 -0.000012 -0.000015 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 H -0.000054 0.000733 -0.000067 -0.000148 14 O -0.000012 -0.006650 0.014710 -0.002381 15 C -0.047098 -0.051727 0.007491 -0.065118 16 C 0.358458 0.001279 -0.000161 -0.003393 17 C -0.043811 -0.000070 0.000004 0.000127 18 C 0.004944 0.000001 0.000000 0.000010 19 C 0.000206 0.000476 0.000002 -0.000115 20 C 0.006518 0.002363 0.000033 0.007754 21 H -0.000140 0.010963 -0.000427 0.000420 22 H 0.000016 0.000000 0.000000 0.000002 23 H -0.000171 0.000000 0.000000 0.000000 24 H -0.005529 0.000000 0.000000 -0.000010 25 H 0.592484 0.000075 -0.000008 0.007498 26 O 0.000075 8.280739 0.227857 -0.034410 27 H -0.000008 0.227857 0.377162 0.000108 28 H 0.007498 -0.034410 0.000108 0.617756 Mulliken charges: 1 1 C 0.030485 2 C 0.349366 3 C 0.062185 4 C -0.052685 5 C -0.176549 6 C -0.116757 7 C -0.135296 8 C -0.157597 9 H 0.157085 10 H 0.133071 11 H 0.130638 12 H 0.124381 13 H 0.096507 14 O -0.470786 15 C 0.054653 16 C -0.132669 17 C -0.130311 18 C -0.126451 19 C -0.099717 20 C -0.190450 21 H 0.165271 22 H 0.140391 23 H 0.138377 24 H 0.139268 25 H 0.136113 26 O -0.625808 27 H 0.406053 28 H 0.151232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181717 2 C 0.349366 3 C 0.062185 4 C 0.043822 5 C -0.052168 6 C 0.013881 7 C -0.002225 8 C -0.000512 14 O -0.470786 15 C 0.054653 16 C 0.003443 17 C 0.008957 18 C 0.011927 19 C 0.040674 20 C -0.025180 26 O -0.219755 Electronic spatial extent (au): = 3176.8579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9295 Y= -2.5825 Z= 0.5189 Tot= 2.7933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.3244 YY= -88.7246 ZZ= -88.3968 XY= -0.4133 XZ= 1.9019 YZ= 1.6302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8425 YY= 0.7574 ZZ= 1.0852 XY= -0.4133 XZ= 1.9019 YZ= 1.6302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.7124 YYY= 7.7141 ZZZ= -0.1020 XYY= 8.1643 XXY= -31.1932 XXZ= 6.6611 XZZ= 12.7559 YZZ= 10.1170 YYZ= -6.3340 XYZ= 5.6581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2216.3377 YYYY= -1432.4514 ZZZZ= -363.9941 XXXY= -11.5100 XXXZ= -8.2464 YYYX= 20.1762 YYYZ= -22.8977 ZZZX= 2.7401 ZZZY= -5.7724 XXYY= -631.9065 XXZZ= -442.1333 YYZZ= -316.1275 XXYZ= -0.7220 YYXZ= 17.2672 ZZXY= -25.0022 N-N= 1.048415963263D+03 E-N=-3.703780383988D+03 KE= 6.850763857033D+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 -0.006221373 -0.010295010 0.003068201 2 6 0.026926571 0.008598661 0.005383026 3 6 -0.003884987 -0.001255201 0.001504134 4 6 0.023054348 0.007510698 0.032604124 5 6 -0.003973719 0.000549049 0.009171512 6 6 0.002425110 -0.000317666 -0.000946183 7 6 -0.001921689 0.000657900 0.000969782 8 6 -0.000583687 -0.000463978 0.002297588 9 1 0.000164020 0.000089055 0.001029649 10 1 -0.000067952 0.000097698 0.000186172 11 1 0.000335044 0.000461786 0.001048690 12 1 0.000033089 -0.000463280 -0.000767245 13 1 0.022636576 0.015282039 0.066650240 14 8 -0.012100031 -0.003561818 -0.007108874 15 6 -0.029036480 0.011225001 -0.052659657 16 6 -0.009293047 -0.003995087 -0.003402241 17 6 0.004449673 -0.001130241 0.000242212 18 6 0.001453272 0.004089203 0.000822654 19 6 -0.004737726 -0.008204490 -0.009787847 20 6 -0.012670464 -0.023888789 -0.056985918 21 1 0.000077683 0.000688190 0.001416426 22 1 -0.000440830 0.000210841 0.000598667 23 1 -0.000232476 -0.000100550 0.000085517 24 1 0.000051484 -0.000246109 0.000213075 25 1 0.000009482 -0.000844741 0.000445884 26 8 0.003884748 0.001114850 -0.003170086 27 1 0.000236509 0.003840937 0.003733330 28 1 -0.000573147 0.000351051 0.003357168 ------------------------------------------------------------------- Cartesian Forces: Max 0.066650240 RMS 0.013931395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.416928088 RMS 0.060547153 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=-6.16691932D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.33804932 RMS(Int)= 0.01162539 Iteration 2 RMS(Cart)= 0.12602289 RMS(Int)= 0.00144951 Iteration 3 RMS(Cart)= 0.00362736 RMS(Int)= 0.00020793 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00020793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93185 0.11203 0.00000 0.04661 0.04661 2.97845 R2 2.85113 0.00084 0.00000 0.00034 0.00034 2.85146 R3 2.70819 -0.00626 0.00000 -0.00227 -0.00227 2.70591 R4 2.08292 -0.00050 0.00000 -0.00019 -0.00019 2.08272 R5 2.84471 0.08626 0.00000 0.03424 0.03424 2.87895 R6 2.30020 0.00636 0.00000 0.00149 0.00149 2.30169 R7 2.65637 0.00385 0.00000 0.00147 0.00150 2.65787 R8 2.65451 0.02115 0.00000 0.00747 0.00749 2.66200 R9 2.63732 0.00688 0.00000 0.00239 0.00239 2.63971 R10 2.05308 -0.06802 0.00000 -0.02605 -0.02605 2.02703 R11 2.63677 -0.01671 0.00000 -0.00584 -0.00586 2.63091 R12 2.05293 0.00048 0.00000 0.00019 0.00019 2.05312 R13 2.64319 -0.02047 0.00000 -0.00719 -0.00722 2.63598 R14 2.05345 0.00082 0.00000 0.00031 0.00031 2.05376 R15 2.62818 -0.00476 0.00000 -0.00165 -0.00165 2.62653 R16 2.05326 0.00020 0.00000 0.00008 0.00008 2.05334 R17 2.05055 0.00035 0.00000 0.00013 0.00013 2.05069 R18 2.64121 -0.00637 0.00000 -0.00219 -0.00219 2.63902 R19 2.64455 0.01726 0.00000 0.00600 0.00600 2.65055 R20 2.63766 0.00516 0.00000 0.00174 0.00174 2.63941 R21 2.05638 -0.00072 0.00000 -0.00028 -0.00028 2.05610 R22 2.63624 0.00106 0.00000 0.00033 0.00033 2.63657 R23 2.05378 -0.00025 0.00000 -0.00010 -0.00010 2.05368 R24 2.64032 0.00351 0.00000 0.00121 0.00120 2.64152 R25 2.05395 -0.00024 0.00000 -0.00009 -0.00009 2.05386 R26 2.63358 -0.00151 0.00000 -0.00049 -0.00049 2.63310 R27 2.05396 -0.00043 0.00000 -0.00016 -0.00016 2.05380 R28 2.04988 -0.00015 0.00000 -0.00006 -0.00006 2.04982 R29 1.83475 0.00160 0.00000 0.00052 0.00052 1.83526 A1 1.96936 0.27804 0.00000 0.12855 0.12895 2.09831 A2 1.88902 -0.06705 0.00000 -0.02905 -0.02842 1.86060 A3 1.88728 -0.09137 0.00000 -0.04285 -0.04332 1.84396 A4 1.90077 -0.11152 0.00000 -0.04934 -0.04919 1.85158 A5 1.89079 -0.04609 0.00000 -0.02034 -0.02037 1.87043 A6 1.92681 0.03912 0.00000 0.01334 0.01186 1.93867 A7 2.04897 0.41693 0.00000 0.17846 0.17847 2.22744 A8 2.12690 -0.22193 0.00000 -0.09507 -0.09506 2.03184 A9 2.10625 -0.19561 0.00000 -0.08380 -0.08379 2.02246 A10 2.15258 0.22184 0.00000 0.09491 0.09489 2.24747 A11 2.05458 -0.16214 0.00000 -0.06949 -0.06952 1.98507 A12 2.07592 -0.05968 0.00000 -0.02540 -0.02536 2.05056 A13 2.10170 0.02254 0.00000 0.01005 0.01007 2.11177 A14 2.10675 0.01269 0.00000 0.00643 0.00641 2.11316 A15 2.07466 -0.03522 0.00000 -0.01646 -0.01648 2.05818 A16 2.09516 0.01388 0.00000 0.00590 0.00588 2.10104 A17 2.09030 -0.00765 0.00000 -0.00329 -0.00328 2.08702 A18 2.09771 -0.00623 0.00000 -0.00261 -0.00260 2.09511 A19 2.09371 -0.01527 0.00000 -0.00723 -0.00727 2.08644 A20 2.09413 0.00848 0.00000 0.00402 0.00404 2.09817 A21 2.09534 0.00679 0.00000 0.00321 0.00323 2.09858 A22 2.09544 -0.00116 0.00000 -0.00087 -0.00089 2.09454 A23 2.09482 0.00066 0.00000 0.00047 0.00048 2.09531 A24 2.09293 0.00050 0.00000 0.00040 0.00041 2.09333 A25 2.10443 0.03969 0.00000 0.01755 0.01757 2.12200 A26 2.06154 -0.01884 0.00000 -0.00830 -0.00831 2.05323 A27 2.11722 -0.02085 0.00000 -0.00926 -0.00927 2.10795 A28 2.09507 0.00290 0.00000 0.00124 0.00120 2.09627 A29 2.10705 -0.00150 0.00000 -0.00064 -0.00068 2.10637 A30 2.08093 -0.00102 0.00000 -0.00038 -0.00040 2.08054 A31 2.10486 -0.00110 0.00000 -0.00053 -0.00052 2.10434 A32 2.08858 -0.00002 0.00000 0.00000 -0.00001 2.08857 A33 2.08974 0.00112 0.00000 0.00054 0.00053 2.09028 A34 2.09291 0.00234 0.00000 0.00095 0.00095 2.09386 A35 2.09171 -0.00104 0.00000 -0.00041 -0.00041 2.09129 A36 2.09853 -0.00133 0.00000 -0.00055 -0.00055 2.09798 A37 2.08971 0.00133 0.00000 0.00054 0.00053 2.09024 A38 2.09672 -0.00057 0.00000 -0.00022 -0.00022 2.09650 A39 2.09675 -0.00077 0.00000 -0.00032 -0.00032 2.09643 A40 2.09913 -0.00281 0.00000 -0.00121 -0.00121 2.09792 A41 2.09456 0.00191 0.00000 0.00085 0.00085 2.09541 A42 2.08948 0.00089 0.00000 0.00036 0.00036 2.08985 A43 2.09879 0.00122 0.00000 0.00062 0.00062 2.09941 A44 2.08061 -0.00123 0.00000 -0.00061 -0.00061 2.08000 A45 2.10371 -0.00001 0.00000 -0.00002 -0.00002 2.10369 A46 1.89159 -0.00936 0.00000 -0.00447 -0.00447 1.88711 D1 0.04920 0.05565 0.00000 0.02938 0.02903 0.07823 D2 -3.14159 0.03654 0.00000 0.01788 0.01754 -3.12405 D3 2.15388 0.04539 0.00000 0.02876 0.02845 2.18233 D4 -1.03692 0.02628 0.00000 0.01726 0.01697 -1.01995 D5 -2.04180 0.00269 0.00000 0.00410 0.00475 -2.03705 D6 1.05059 -0.01642 0.00000 -0.00739 -0.00674 1.04385 D7 -1.74827 0.00859 0.00000 0.00704 0.00638 -1.74189 D8 1.37587 0.03356 0.00000 0.02170 0.02104 1.39692 D9 2.43697 -0.00866 0.00000 -0.00492 -0.00423 2.43274 D10 -0.72207 0.01630 0.00000 0.00974 0.01043 -0.71164 D11 0.34071 0.03611 0.00000 0.01965 0.01962 0.36033 D12 -2.81833 0.06107 0.00000 0.03431 0.03428 -2.78405 D13 0.78410 -0.11959 0.00000 -0.05694 -0.05710 0.72700 D14 2.93097 0.11012 0.00000 0.05184 0.05186 2.98283 D15 -1.27836 0.00876 0.00000 0.00469 0.00483 -1.27353 D16 -0.22236 -0.00417 0.00000 -0.00242 -0.00243 -0.22480 D17 2.93461 -0.00545 0.00000 -0.00325 -0.00325 2.93136 D18 2.96782 0.01577 0.00000 0.00939 0.00939 2.97721 D19 -0.15840 0.01449 0.00000 0.00855 0.00857 -0.14983 D20 -3.13047 0.00122 0.00000 0.00049 0.00045 -3.13002 D21 -0.00257 0.00198 0.00000 0.00099 0.00096 -0.00160 D22 -0.00443 0.00170 0.00000 0.00098 0.00098 -0.00345 D23 3.12347 0.00246 0.00000 0.00148 0.00149 3.12496 D24 3.13344 0.00227 0.00000 0.00106 0.00103 3.13446 D25 -0.00549 0.00230 0.00000 0.00112 0.00109 -0.00439 D26 0.00653 -0.00157 0.00000 -0.00086 -0.00086 0.00567 D27 -3.13240 -0.00154 0.00000 -0.00080 -0.00079 -3.13319 D28 -0.00023 -0.00066 0.00000 -0.00044 -0.00045 -0.00068 D29 3.13643 -0.00016 0.00000 -0.00010 -0.00011 3.13632 D30 -3.12838 -0.00177 0.00000 -0.00110 -0.00112 -3.12950 D31 0.00828 -0.00127 0.00000 -0.00077 -0.00078 0.00750 D32 0.00288 -0.00025 0.00000 -0.00012 -0.00012 0.00276 D33 -3.14126 0.00033 0.00000 0.00022 0.00022 -3.14104 D34 -3.13375 -0.00075 0.00000 -0.00046 -0.00046 -3.13421 D35 0.00529 -0.00016 0.00000 -0.00011 -0.00012 0.00517 D36 -0.00081 0.00031 0.00000 0.00021 0.00021 -0.00060 D37 3.13972 0.00055 0.00000 0.00030 0.00030 3.14002 D38 -3.13985 -0.00028 0.00000 -0.00014 -0.00013 -3.13998 D39 0.00068 -0.00004 0.00000 -0.00004 -0.00005 0.00063 D40 -0.00395 0.00046 0.00000 0.00023 0.00023 -0.00372 D41 3.13489 0.00043 0.00000 0.00017 0.00016 3.13505 D42 3.13871 0.00022 0.00000 0.00013 0.00014 3.13885 D43 -0.00564 0.00020 0.00000 0.00007 0.00007 -0.00557 D44 3.12018 0.01438 0.00000 0.00844 0.00845 3.12863 D45 -0.02403 0.01582 0.00000 0.00928 0.00929 -0.01474 D46 -0.00422 -0.01020 0.00000 -0.00600 -0.00599 -0.01022 D47 3.13476 -0.00877 0.00000 -0.00516 -0.00515 3.12960 D48 -3.12708 -0.01771 0.00000 -0.01037 -0.01036 -3.13744 D49 0.02797 -0.01597 0.00000 -0.00937 -0.00936 0.01861 D50 -0.00280 0.00709 0.00000 0.00419 0.00419 0.00138 D51 -3.13093 0.00883 0.00000 0.00519 0.00519 -3.12574 D52 0.00696 0.00612 0.00000 0.00359 0.00359 0.01055 D53 3.13960 0.00330 0.00000 0.00194 0.00194 3.14154 D54 -3.13202 0.00469 0.00000 0.00275 0.00275 -3.12927 D55 0.00063 0.00187 0.00000 0.00110 0.00110 0.00173 D56 -0.00264 0.00115 0.00000 0.00068 0.00068 -0.00196 D57 3.13513 -0.00198 0.00000 -0.00116 -0.00115 3.13398 D58 -3.13525 0.00398 0.00000 0.00233 0.00234 -3.13292 D59 0.00252 0.00085 0.00000 0.00050 0.00050 0.00302 D60 -0.00435 -0.00422 0.00000 -0.00247 -0.00247 -0.00682 D61 3.13956 -0.00311 0.00000 -0.00183 -0.00183 3.13773 D62 3.14106 -0.00110 0.00000 -0.00063 -0.00063 3.14042 D63 0.00178 0.00001 0.00000 0.00000 0.00000 0.00178 D64 0.00710 0.00006 0.00000 0.00001 0.00001 0.00711 D65 3.13505 -0.00171 0.00000 -0.00101 -0.00100 3.13404 D66 -3.13680 -0.00104 0.00000 -0.00062 -0.00062 -3.13742 D67 -0.00885 -0.00281 0.00000 -0.00164 -0.00164 -0.01049 Item Value Threshold Converged? Maximum Force 0.416928 0.000450 NO RMS Force 0.060547 0.000300 NO Maximum Displacement 1.717559 0.001800 NO RMS Displacement 0.458831 0.001200 NO Predicted change in Energy=-2.175270D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175592 0.023849 0.013475 2 6 0 0.266617 0.004914 1.586860 3 6 0 1.524975 -0.004565 2.445589 4 6 0 2.855215 -0.243375 2.056192 5 6 0 3.892766 -0.225327 2.991297 6 6 0 3.626634 0.031787 4.333433 7 6 0 2.313883 0.268744 4.741210 8 6 0 1.282241 0.247915 3.810024 9 1 0 0.255745 0.424586 4.114493 10 1 0 2.096613 0.468831 5.786875 11 1 0 4.435991 0.045695 5.058619 12 1 0 4.911348 -0.417765 2.665935 13 1 0 3.103277 -0.456781 1.034666 14 8 0 -0.789143 0.063031 2.191448 15 6 0 1.429445 -0.067083 -0.821061 16 6 0 1.990269 1.087647 -1.370896 17 6 0 3.159236 1.016586 -2.132000 18 6 0 3.769361 -0.217503 -2.358697 19 6 0 3.207752 -1.378620 -1.819865 20 6 0 2.047365 -1.304880 -1.052037 21 1 0 1.603095 -2.203270 -0.637145 22 1 0 3.677007 -2.342884 -1.996442 23 1 0 4.675119 -0.276504 -2.956503 24 1 0 3.585189 1.922871 -2.554207 25 1 0 1.510889 2.050345 -1.205837 26 8 0 -0.633743 -1.095770 -0.363076 27 1 0 -1.380855 -1.149964 0.255045 28 1 0 -0.318541 0.974666 -0.244341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576130 0.000000 3 C 2.781514 1.523473 0.000000 4 C 3.380012 2.642491 1.406484 0.000000 5 C 4.769371 3.895435 2.439871 1.396876 0.000000 6 C 5.529177 4.339828 2.825288 2.420048 1.392216 7 C 5.194588 3.769726 2.442735 2.786509 2.408148 8 C 3.960891 2.456216 1.408669 2.406562 2.776529 9 H 4.121330 2.562259 2.140177 3.382310 3.861591 10 H 6.100859 4.604805 3.422728 3.873075 3.394595 11 H 6.603404 5.425721 3.912092 3.405434 2.154615 12 H 5.445912 4.787128 3.418597 2.151716 1.086462 13 H 3.137703 2.926555 2.164773 1.072656 2.122562 14 O 2.382397 1.218004 2.329013 3.659716 4.758486 15 C 1.508929 2.674964 3.268644 3.215972 4.541703 16 C 2.518174 3.590489 3.996872 3.776861 4.936813 17 C 3.806667 4.818780 4.966676 4.384162 5.322460 18 C 4.312844 5.280730 5.306955 4.508611 5.351423 19 C 3.810781 4.708526 4.786842 4.054242 4.994658 20 C 2.530686 3.442441 3.767903 3.382380 4.573783 21 H 2.724175 3.407117 3.787301 3.558518 4.724451 22 H 4.679861 5.475671 5.461741 4.637577 5.422928 23 H 5.399697 6.336895 6.259390 5.332941 5.999252 24 H 4.671684 5.642687 5.740858 5.145995 5.954995 25 H 2.715957 3.678472 4.189960 4.208229 5.335537 26 O 1.431909 2.413380 3.706668 4.330388 5.700770 27 H 1.964363 2.412806 3.815005 4.691515 6.012745 28 H 1.102129 2.153167 3.404874 4.104729 5.444671 6 7 8 9 10 6 C 0.000000 7 C 1.394899 0.000000 8 C 2.411814 1.389902 0.000000 9 H 3.400753 2.157081 1.085177 0.000000 10 H 2.155101 1.086580 2.149406 2.487492 0.000000 11 H 1.086805 2.157276 3.397943 4.302254 2.486380 12 H 2.152472 3.394832 3.862963 4.947981 4.295235 13 H 3.375569 3.858497 3.393432 4.286092 4.945060 14 O 4.907970 4.021490 2.635261 2.218246 4.628106 15 C 5.604125 5.642151 4.644118 5.096960 6.663117 16 C 6.027595 6.175207 5.296073 5.791176 7.185258 17 C 6.556685 6.965264 6.278663 6.913711 8.008606 18 C 6.698293 7.263851 6.667495 7.393238 8.343829 19 C 6.326752 6.823526 6.168375 6.868952 7.906339 20 C 5.769233 6.009079 5.161029 5.735328 7.065351 21 H 5.813504 5.961776 5.088080 5.594554 6.975078 22 H 6.760837 7.353548 6.794276 7.530435 8.425165 23 H 7.371400 8.070163 7.587656 8.367878 9.146086 24 H 7.142654 7.587850 6.972265 7.602738 8.596728 25 H 6.263742 6.259894 5.334781 5.703016 7.193210 26 O 6.440450 6.050135 4.784480 4.811579 6.908308 27 H 6.565419 5.982432 4.656610 4.478058 6.731599 28 H 6.116326 5.681875 4.419111 4.430782 6.516472 11 12 13 14 15 11 H 0.000000 12 H 2.483081 0.000000 13 H 4.268583 2.435504 0.000000 14 O 5.960117 5.740375 4.093811 0.000000 15 C 6.604745 4.940219 2.529289 3.743564 0.000000 16 C 6.957433 5.205283 3.067699 4.633063 1.396512 17 C 7.367342 5.305416 3.493095 5.932214 2.425917 18 C 7.451862 5.156663 3.466386 6.446897 2.803954 19 C 7.130973 4.893657 3.001508 5.843300 2.424895 20 C 6.698484 4.776263 2.487680 4.520747 1.402610 21 H 6.747211 5.004288 2.845298 4.342794 2.151109 22 H 7.487005 5.193019 3.615822 6.578248 3.407686 23 H 8.025159 5.629172 4.293323 7.514975 3.890806 24 H 7.886873 5.872577 4.333012 6.716772 3.407484 25 H 7.198489 5.713607 3.720381 4.558630 2.153645 26 O 7.509988 6.354733 4.040707 2.809370 2.350466 27 H 7.638037 6.777929 4.603884 2.360325 3.198190 28 H 7.182614 6.144942 3.923486 2.643032 2.115018 16 17 18 19 20 16 C 0.000000 17 C 1.396714 0.000000 18 C 2.417505 1.395213 0.000000 19 C 2.786810 2.415945 1.397833 0.000000 20 C 2.414356 2.791375 2.419714 1.393376 0.000000 21 H 3.393881 3.876033 3.405836 2.157266 1.084719 22 H 3.873620 3.401837 2.158008 1.086823 2.150602 23 H 3.403450 2.156337 1.086854 2.158651 3.404356 24 H 2.154436 1.086761 2.157161 3.403169 3.878117 25 H 1.088043 2.154874 3.401899 3.874813 3.401322 26 O 3.559277 4.688051 4.913367 4.118170 2.776101 27 H 4.360627 5.568154 5.850286 5.041116 3.672214 28 H 2.571477 3.957264 4.754230 4.522717 3.383225 21 22 23 24 25 21 H 0.000000 22 H 2.483605 0.000000 23 H 4.304554 2.487543 0.000000 24 H 4.962747 4.303044 2.487376 0.000000 25 H 4.292453 4.961611 4.300164 2.477312 0.000000 26 O 2.510998 4.775536 5.964988 5.631398 3.899710 27 H 3.287767 5.663411 6.910267 6.480417 4.553936 28 H 3.734469 5.480912 5.818753 4.633970 2.329886 26 27 28 26 O 0.000000 27 H 0.971178 0.000000 28 H 2.097656 2.427334 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 0.758853 1.702294 0.257210 2 6 0 -0.803377 1.524291 0.147952 3 6 0 -1.585908 0.221326 0.043555 4 6 0 -1.107847 -1.074198 -0.223413 5 6 0 -1.980795 -2.162280 -0.296229 6 6 0 -3.347854 -1.982326 -0.103800 7 6 0 -3.843124 -0.705200 0.159643 8 6 0 -2.973593 0.376881 0.229247 9 1 0 -3.346065 1.376677 0.427443 10 1 0 -4.908770 -0.555086 0.309710 11 1 0 -4.024556 -2.830854 -0.160537 12 1 0 -1.587119 -3.152368 -0.508704 13 1 0 -0.063773 -1.255837 -0.389264 14 8 0 -1.470453 2.541341 0.212383 15 6 0 1.668403 0.501822 0.165265 16 6 0 2.187880 -0.074065 1.326618 17 6 0 3.018244 -1.194771 1.253646 18 6 0 3.345069 -1.740365 0.011820 19 6 0 2.836854 -1.162819 -1.155268 20 6 0 2.000142 -0.051158 -1.080318 21 1 0 1.608368 0.405533 -1.982850 22 1 0 3.091234 -1.581702 -2.125326 23 1 0 3.996725 -2.608117 -0.048206 24 1 0 3.415829 -1.633103 2.165151 25 1 0 1.944478 0.355626 2.296133 26 8 0 1.146611 2.576457 -0.808550 27 1 0 0.489911 3.289429 -0.868575 28 1 0 0.936791 2.170830 1.238790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8060899 0.3993692 0.3010608 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.0936266544 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.36D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998782 0.004655 -0.004895 0.048870 Ang= 5.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.139045175 A.U. after 15 cycles NFock= 15 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 -0.001277881 -0.011321576 0.002164316 2 6 0.021423629 0.007510796 0.004461615 3 6 -0.001211797 0.000478129 -0.001084570 4 6 -0.001491199 0.001104818 -0.000237779 5 6 -0.001661986 -0.000248998 -0.000521073 6 6 0.001893738 -0.000114797 0.000807571 7 6 -0.001850568 0.000380236 0.000362687 8 6 -0.001058302 0.000565112 0.002813825 9 1 0.001679165 0.000034621 0.000918848 10 1 -0.000430310 0.000137653 -0.000020568 11 1 0.000132016 0.000067971 0.000098532 12 1 -0.000288738 -0.000061297 -0.000684789 13 1 0.000269850 -0.000522791 -0.006478284 14 8 -0.016457022 -0.004426038 -0.010321352 15 6 0.003538256 -0.000369181 0.003772895 16 6 0.001197479 0.000610874 -0.000356808 17 6 0.000030732 -0.000239449 -0.000314854 18 6 0.000581692 0.000728124 -0.000114203 19 6 0.000006724 -0.000162388 0.000398843 20 6 -0.000996736 0.000334998 -0.002459187 21 1 -0.000411074 -0.000106959 -0.000196219 22 1 0.000004147 -0.000044826 -0.000179953 23 1 -0.000061017 0.000015749 -0.000019053 24 1 0.000010047 -0.000067762 -0.000026260 25 1 0.000075269 -0.000075395 -0.000003476 26 8 -0.000800388 0.002143458 -0.000061152 27 1 -0.000410716 0.003919130 0.002911893 28 1 -0.002435010 -0.000270213 0.004368556 ------------------------------------------------------------------- Cartesian Forces: Max 0.021423629 RMS 0.003829863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021888801 RMS 0.003445933 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= -7.23D-02 DEPred=-2.18D-01 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.18D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00424 0.00658 0.00695 0.01254 Eigenvalues --- 0.01530 0.01600 0.02037 0.02077 0.02112 Eigenvalues --- 0.02113 0.02125 0.02130 0.02134 0.02134 Eigenvalues --- 0.02138 0.02143 0.02147 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.04882 0.06285 Eigenvalues --- 0.08910 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.19621 0.20940 0.22000 Eigenvalues --- 0.22000 0.22000 0.22006 0.23478 0.23503 Eigenvalues --- 0.24928 0.24995 0.25000 0.27433 0.31476 Eigenvalues --- 0.31683 0.33436 0.35023 0.35100 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35384 0.35427 0.40543 0.41415 0.41779 Eigenvalues --- 0.41992 0.42014 0.45129 0.45520 0.45919 Eigenvalues --- 0.46049 0.46247 0.46338 0.46562 0.46888 Eigenvalues --- 0.53192 0.96610 2.32353 RFO step: Lambda=-8.67589314D-03 EMin= 2.32681872D-03 Quartic linear search produced a step of -0.07748. Iteration 1 RMS(Cart)= 0.16863416 RMS(Int)= 0.01063758 Iteration 2 RMS(Cart)= 0.02683038 RMS(Int)= 0.00081174 Iteration 3 RMS(Cart)= 0.00033840 RMS(Int)= 0.00078127 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00078127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97845 -0.00987 -0.00361 -0.03060 -0.03422 2.94424 R2 2.85146 0.00300 -0.00003 0.00857 0.00854 2.86001 R3 2.70591 -0.00480 0.00018 -0.01080 -0.01062 2.69529 R4 2.08272 -0.00016 0.00002 -0.00045 -0.00043 2.08229 R5 2.87895 -0.00561 -0.00265 -0.01454 -0.01720 2.86175 R6 2.30169 0.00893 -0.00012 0.00855 0.00843 2.31012 R7 2.65787 -0.00175 -0.00012 -0.00367 -0.00378 2.65409 R8 2.66200 0.00288 -0.00058 0.00623 0.00566 2.66765 R9 2.63971 -0.00112 -0.00019 -0.00227 -0.00246 2.63725 R10 2.02703 0.00634 0.00202 0.01509 0.01711 2.04414 R11 2.63091 0.00207 0.00045 0.00371 0.00416 2.63506 R12 2.05312 -0.00006 -0.00001 -0.00014 -0.00015 2.05297 R13 2.63598 0.00257 0.00056 0.00489 0.00545 2.64143 R14 2.05376 0.00016 -0.00002 0.00043 0.00041 2.05417 R15 2.62653 -0.00050 0.00013 -0.00083 -0.00070 2.62583 R16 2.05334 0.00009 -0.00001 0.00024 0.00023 2.05357 R17 2.05069 -0.00132 -0.00001 -0.00336 -0.00337 2.04732 R18 2.63902 0.00144 0.00017 0.00274 0.00291 2.64194 R19 2.65055 -0.00014 -0.00046 0.00006 -0.00041 2.65014 R20 2.63941 0.00018 -0.00014 0.00044 0.00030 2.63971 R21 2.05610 -0.00010 0.00002 -0.00027 -0.00025 2.05586 R22 2.63657 -0.00050 -0.00003 -0.00099 -0.00102 2.63555 R23 2.05368 -0.00004 0.00001 -0.00011 -0.00010 2.05358 R24 2.64152 0.00044 -0.00009 0.00090 0.00081 2.64233 R25 2.05386 -0.00004 0.00001 -0.00011 -0.00010 2.05376 R26 2.63310 0.00044 0.00004 0.00082 0.00085 2.63395 R27 2.05380 0.00007 0.00001 0.00017 0.00019 2.05398 R28 2.04982 0.00018 0.00000 0.00045 0.00046 2.05028 R29 1.83526 0.00195 -0.00004 0.00335 0.00331 1.83857 A1 2.09831 0.00033 -0.00999 0.00982 -0.00031 2.09800 A2 1.86060 -0.00286 0.00220 -0.00854 -0.00687 1.85373 A3 1.84396 -0.00374 0.00336 -0.04682 -0.04368 1.80028 A4 1.85158 0.00548 0.00381 0.03971 0.04330 1.89488 A5 1.87043 0.00258 0.00158 0.02395 0.02551 1.89594 A6 1.93867 -0.00216 -0.00092 -0.02181 -0.02365 1.91502 A7 2.22744 -0.00469 -0.01383 -0.00985 -0.02642 2.20102 A8 2.03184 -0.01712 0.00737 -0.06144 -0.05660 1.97524 A9 2.02246 0.02189 0.00649 0.07815 0.08159 2.10405 A10 2.24747 -0.01337 -0.00735 -0.04509 -0.05248 2.19499 A11 1.98507 0.01033 0.00539 0.03509 0.04043 2.02550 A12 2.05056 0.00304 0.00196 0.01020 0.01213 2.06269 A13 2.11177 -0.00154 -0.00078 -0.00655 -0.00734 2.10443 A14 2.11316 -0.00058 -0.00050 -0.00409 -0.00459 2.10858 A15 2.05818 0.00211 0.00128 0.01070 0.01197 2.07015 A16 2.10104 0.00072 -0.00046 0.00278 0.00231 2.10336 A17 2.08702 -0.00112 0.00025 -0.00554 -0.00529 2.08173 A18 2.09511 0.00040 0.00020 0.00279 0.00299 2.09810 A19 2.08644 0.00003 0.00056 0.00054 0.00109 2.08753 A20 2.09817 -0.00001 -0.00031 -0.00025 -0.00057 2.09761 A21 2.09858 -0.00002 -0.00025 -0.00028 -0.00053 2.09805 A22 2.09454 -0.00033 0.00007 -0.00025 -0.00018 2.09437 A23 2.09531 0.00061 -0.00004 0.00259 0.00255 2.09785 A24 2.09333 -0.00029 -0.00003 -0.00234 -0.00237 2.09096 A25 2.12200 -0.00193 -0.00136 -0.00669 -0.00804 2.11396 A26 2.05323 0.00238 0.00064 0.01106 0.01170 2.06493 A27 2.10795 -0.00045 0.00072 -0.00437 -0.00366 2.10429 A28 2.09627 0.00027 -0.00009 0.00099 0.00086 2.09714 A29 2.10637 0.00073 0.00005 0.00258 0.00260 2.10897 A30 2.08054 -0.00100 0.00003 -0.00353 -0.00354 2.07700 A31 2.10434 0.00054 0.00004 0.00217 0.00220 2.10654 A32 2.08857 -0.00025 0.00000 -0.00096 -0.00096 2.08761 A33 2.09028 -0.00029 -0.00004 -0.00120 -0.00124 2.08903 A34 2.09386 0.00009 -0.00007 0.00024 0.00016 2.09402 A35 2.09129 0.00001 0.00003 0.00019 0.00022 2.09152 A36 2.09798 -0.00010 0.00004 -0.00041 -0.00037 2.09762 A37 2.09024 -0.00028 -0.00004 -0.00134 -0.00140 2.08885 A38 2.09650 0.00012 0.00002 0.00053 0.00054 2.09704 A39 2.09643 0.00016 0.00002 0.00078 0.00081 2.09723 A40 2.09792 0.00028 0.00009 0.00094 0.00102 2.09894 A41 2.09541 -0.00022 -0.00007 -0.00093 -0.00100 2.09441 A42 2.08985 -0.00005 -0.00003 0.00001 -0.00002 2.08983 A43 2.09941 0.00038 -0.00005 0.00149 0.00144 2.10084 A44 2.08000 -0.00035 0.00005 -0.00164 -0.00159 2.07841 A45 2.10369 -0.00003 0.00000 0.00014 0.00014 2.10383 A46 1.88711 -0.00811 0.00035 -0.04434 -0.04399 1.84312 D1 0.07823 -0.00032 -0.00225 0.09133 0.09137 0.16960 D2 -3.12405 0.00198 -0.00136 0.23703 0.23371 -2.89034 D3 2.18233 0.00485 -0.00220 0.14434 0.14401 2.32634 D4 -1.01995 0.00716 -0.00131 0.29004 0.28635 -0.73360 D5 -2.03705 -0.00083 -0.00037 0.09233 0.09418 -1.94287 D6 1.04385 0.00148 0.00052 0.23803 0.23652 1.28037 D7 -1.74189 0.00218 -0.00049 0.07838 0.07812 -1.66376 D8 1.39692 0.00283 -0.00163 0.09592 0.09456 1.49148 D9 2.43274 0.00114 0.00033 0.04937 0.04979 2.48253 D10 -0.71164 0.00179 -0.00081 0.06692 0.06623 -0.64541 D11 0.36033 -0.00044 -0.00152 0.04245 0.04055 0.40088 D12 -2.78405 0.00021 -0.00266 0.05999 0.05699 -2.72706 D13 0.72700 -0.00259 0.00442 -0.01407 -0.00953 0.71747 D14 2.98283 -0.00056 -0.00402 0.01722 0.01353 2.99637 D15 -1.27353 0.00453 -0.00037 0.05718 0.05636 -1.21718 D16 -0.22480 0.00155 0.00019 0.11990 0.12291 -0.10188 D17 2.93136 0.00106 0.00025 0.10327 0.10648 3.03784 D18 2.97721 0.00042 -0.00073 -0.02099 -0.02468 2.95253 D19 -0.14983 -0.00007 -0.00066 -0.03762 -0.04111 -0.19094 D20 -3.13002 -0.00022 -0.00003 -0.00599 -0.00565 -3.13567 D21 -0.00160 -0.00002 -0.00007 -0.00106 -0.00087 -0.00247 D22 -0.00345 0.00033 -0.00008 0.01133 0.01128 0.00783 D23 3.12496 0.00053 -0.00012 0.01626 0.01606 3.14103 D24 3.13446 0.00008 -0.00008 0.00629 0.00668 3.14114 D25 -0.00439 0.00006 -0.00008 0.00543 0.00574 0.00135 D26 0.00567 -0.00020 0.00007 -0.00780 -0.00784 -0.00218 D27 -3.13319 -0.00022 0.00006 -0.00866 -0.00878 3.14122 D28 -0.00068 -0.00025 0.00003 -0.00750 -0.00737 -0.00805 D29 3.13632 -0.00003 0.00001 -0.00135 -0.00134 3.13498 D30 -3.12950 -0.00042 0.00009 -0.01217 -0.01194 -3.14143 D31 0.00750 -0.00020 0.00006 -0.00602 -0.00591 0.00159 D32 0.00276 0.00001 0.00001 -0.00033 -0.00035 0.00241 D33 -3.14104 0.00015 -0.00002 0.00438 0.00433 -3.13671 D34 -3.13421 -0.00020 0.00004 -0.00649 -0.00642 -3.14063 D35 0.00517 -0.00006 0.00001 -0.00177 -0.00174 0.00344 D36 -0.00060 0.00013 -0.00002 0.00389 0.00383 0.00324 D37 3.14002 0.00013 -0.00002 0.00463 0.00464 -3.13853 D38 -3.13998 -0.00001 0.00001 -0.00082 -0.00085 -3.14083 D39 0.00063 -0.00001 0.00000 -0.00008 -0.00004 0.00059 D40 -0.00372 -0.00002 -0.00002 0.00034 0.00039 -0.00333 D41 3.13505 0.00000 -0.00001 0.00125 0.00138 3.13642 D42 3.13885 -0.00002 -0.00001 -0.00040 -0.00041 3.13843 D43 -0.00557 0.00000 -0.00001 0.00051 0.00057 -0.00500 D44 3.12863 0.00026 -0.00065 0.00629 0.00562 3.13425 D45 -0.01474 0.00034 -0.00072 0.00863 0.00789 -0.00685 D46 -0.01022 -0.00038 0.00046 -0.01100 -0.01053 -0.02074 D47 3.12960 -0.00030 0.00040 -0.00867 -0.00825 3.12135 D48 -3.13744 -0.00019 0.00080 -0.00343 -0.00263 -3.14007 D49 0.01861 -0.00014 0.00073 -0.00248 -0.00176 0.01686 D50 0.00138 0.00046 -0.00032 0.01397 0.01363 0.01502 D51 -3.12574 0.00051 -0.00040 0.01492 0.01450 -3.11124 D52 0.01055 0.00006 -0.00028 0.00091 0.00063 0.01118 D53 3.14154 0.00009 -0.00015 0.00226 0.00211 -3.13953 D54 -3.12927 -0.00002 -0.00021 -0.00143 -0.00165 -3.13091 D55 0.00173 0.00001 -0.00009 -0.00008 -0.00017 0.00156 D56 -0.00196 0.00021 -0.00005 0.00635 0.00630 0.00434 D57 3.13398 -0.00002 0.00009 -0.00020 -0.00011 3.13387 D58 -3.13292 0.00018 -0.00018 0.00499 0.00481 -3.12811 D59 0.00302 -0.00005 -0.00004 -0.00156 -0.00160 0.00142 D60 -0.00682 -0.00013 0.00019 -0.00336 -0.00318 -0.01000 D61 3.13773 -0.00030 0.00014 -0.00910 -0.00897 3.12876 D62 3.14042 0.00009 0.00005 0.00319 0.00324 -3.13953 D63 0.00178 -0.00008 0.00000 -0.00255 -0.00255 -0.00077 D64 0.00711 -0.00020 0.00000 -0.00687 -0.00688 0.00023 D65 3.13404 -0.00026 0.00008 -0.00784 -0.00778 3.12627 D66 -3.13742 -0.00003 0.00005 -0.00115 -0.00111 -3.13853 D67 -0.01049 -0.00008 0.00013 -0.00213 -0.00200 -0.01250 Item Value Threshold Converged? Maximum Force 0.021889 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.832849 0.001800 NO RMS Displacement 0.190634 0.001200 NO Predicted change in Energy=-6.832195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174312 0.018138 0.029718 2 6 0 0.224254 -0.014950 1.586590 3 6 0 1.473699 0.036631 2.440727 4 6 0 2.794894 0.006869 1.965197 5 6 0 3.870278 0.053501 2.853453 6 6 0 3.650235 0.140096 4.227672 7 6 0 2.341220 0.177402 4.716431 8 6 0 1.268626 0.124351 3.834657 9 1 0 0.250302 0.147812 4.203721 10 1 0 2.158679 0.247706 5.785384 11 1 0 4.491850 0.180672 4.914440 12 1 0 4.883578 0.022960 2.462921 13 1 0 3.000957 -0.060342 0.905424 14 8 0 -0.872807 -0.181228 2.099647 15 6 0 1.448904 -0.111720 -0.775939 16 6 0 2.116374 1.032190 -1.223718 17 6 0 3.298265 0.925601 -1.960625 18 6 0 3.816790 -0.332066 -2.268074 19 6 0 3.145391 -1.481397 -1.839832 20 6 0 1.969809 -1.373103 -1.098863 21 1 0 1.437529 -2.261824 -0.776379 22 1 0 3.538452 -2.464208 -2.086778 23 1 0 4.732264 -0.418363 -2.847383 24 1 0 3.806627 1.824083 -2.300084 25 1 0 1.710686 2.015394 -0.995066 26 8 0 -0.718761 -1.022581 -0.362223 27 1 0 -1.459152 -0.983120 0.267743 28 1 0 -0.279915 0.998673 -0.185711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558024 0.000000 3 C 2.738925 1.514372 0.000000 4 C 3.257860 2.598463 1.404483 0.000000 5 C 4.651332 3.860456 2.431917 1.395573 0.000000 6 C 5.451580 4.328591 2.818011 2.422427 1.394416 7 C 5.165862 3.783445 2.439516 2.793598 2.413308 8 C 3.960601 2.482725 1.411662 2.416232 2.781434 9 H 4.176708 2.622317 2.148769 3.392020 3.864756 10 H 6.092462 4.630428 3.420596 3.880283 3.400515 11 H 6.521354 5.415278 3.905028 3.407037 2.156430 12 H 5.300725 4.741170 3.409979 2.147229 1.086382 13 H 2.960227 2.859393 2.167736 1.081710 2.136234 14 O 2.328264 1.222465 2.381153 3.674982 4.808344 15 C 1.513450 2.662832 3.220181 3.056073 4.366101 16 C 2.524086 3.546047 3.851276 3.417726 4.545034 17 C 3.813664 4.787161 4.846773 4.063192 4.925760 18 C 4.320895 5.278760 5.272459 4.368035 5.136298 19 C 3.817215 4.735385 4.839644 4.100735 4.990821 20 C 2.536347 3.478965 3.842158 3.460282 4.611701 21 H 2.728321 3.479095 3.953983 3.808628 4.945167 22 H 4.686046 5.520544 5.569175 4.803915 5.554714 23 H 5.407695 6.336009 6.228112 5.205300 5.784912 24 H 4.677941 5.596577 5.577888 4.745366 5.449584 25 H 2.720232 3.605097 3.971944 3.738025 4.829488 26 O 1.426287 2.387984 3.712862 4.338482 5.705945 27 H 1.930642 2.347459 3.789903 4.685972 6.013593 28 H 1.101899 2.103014 3.301343 3.881305 5.230102 6 7 8 9 10 6 C 0.000000 7 C 1.397782 0.000000 8 C 2.413870 1.389532 0.000000 9 H 3.400025 2.153064 1.083394 0.000000 10 H 2.159348 1.086703 2.147730 2.480633 0.000000 11 H 1.087021 2.159729 3.399747 4.300806 2.491330 12 H 2.156202 3.400845 3.867793 4.951083 4.302830 13 H 3.391027 3.874990 3.408150 4.299790 4.961686 14 O 5.008956 4.160066 2.772972 2.407648 4.791508 15 C 5.472239 5.571890 4.620155 5.128452 6.609382 16 C 5.732906 6.005547 5.208647 5.807017 7.052993 17 C 6.247874 6.786665 6.192474 6.920563 7.858680 18 C 6.515013 7.156827 6.629086 7.405015 8.242793 19 C 6.300691 6.810498 6.188739 6.896404 7.880819 20 C 5.786672 6.029897 5.203234 5.778173 7.074994 21 H 5.975434 6.077618 5.194614 5.658378 7.062190 22 H 6.831337 7.395615 6.849536 7.563395 8.439738 23 H 7.179072 7.955081 7.545925 8.374163 9.032810 24 H 6.743284 7.354622 6.853145 7.599791 8.400922 25 H 5.878399 6.032991 5.205543 5.713840 7.021389 26 O 6.442599 6.049477 4.783196 4.812146 6.905531 27 H 6.561134 5.964936 4.624947 4.437698 6.711780 28 H 5.971698 5.619238 4.396109 4.502467 6.493432 11 12 13 14 15 11 H 0.000000 12 H 2.487624 0.000000 13 H 4.284047 2.444789 0.000000 14 O 6.069068 5.771450 4.055470 0.000000 15 C 6.459523 4.722853 2.288776 3.696508 0.000000 16 C 6.636637 4.718820 2.551345 4.631668 1.398053 17 C 7.017556 4.784949 3.045442 5.925262 2.428920 18 C 7.232366 4.862755 3.287934 6.410309 2.807473 19 C 7.084886 4.878325 3.094622 5.775453 2.426098 20 C 6.703337 4.808882 2.608405 4.442015 1.402394 21 H 6.905077 5.252481 3.181084 4.235334 2.150134 22 H 7.544628 5.356783 3.875660 6.495949 3.408622 23 H 7.788616 5.330758 4.148393 7.479717 3.894273 24 H 7.430996 5.204814 3.804662 6.728746 3.410163 25 H 6.784050 5.098500 3.096021 4.590952 2.154336 26 O 7.512753 6.360880 4.045879 2.606225 2.387384 27 H 7.639413 6.786842 4.598992 2.083915 3.210203 28 H 7.032099 5.884635 3.616105 2.639423 2.137793 16 17 18 19 20 16 C 0.000000 17 C 1.396875 0.000000 18 C 2.417289 1.394676 0.000000 19 C 2.785066 2.414871 1.398260 0.000000 20 C 2.412987 2.791321 2.421189 1.393828 0.000000 21 H 3.392856 3.876140 3.407346 2.157961 1.084962 22 H 3.871947 3.400649 2.157863 1.086921 2.151075 23 H 3.403421 2.156139 1.086802 2.159483 3.405879 24 H 2.154673 1.086708 2.156410 3.402244 3.877994 25 H 1.087913 2.154149 3.400998 3.872926 3.399975 26 O 3.605863 4.742025 4.967928 4.162393 2.809611 27 H 4.366957 5.589442 5.889805 5.088415 3.711802 28 H 2.611663 3.994876 4.784360 4.540880 3.394176 21 22 23 24 25 21 H 0.000000 22 H 2.484348 0.000000 23 H 4.306122 2.487808 0.000000 24 H 4.962756 4.301959 2.486946 0.000000 25 H 4.291507 4.959778 4.299324 2.476417 0.000000 26 O 2.521277 4.814171 6.021194 5.686646 3.941065 27 H 3.334072 5.719566 6.953890 6.496349 4.542427 28 H 3.732204 5.494136 5.849310 4.674581 2.377240 26 27 28 26 O 0.000000 27 H 0.972930 0.000000 28 H 2.075864 2.350261 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 0.707114 1.685840 0.379470 2 6 0 -0.834769 1.535776 0.213592 3 6 0 -1.594981 0.233316 0.075754 4 6 0 -1.021537 -1.043529 -0.040006 5 6 0 -1.828259 -2.174977 -0.169041 6 6 0 -3.217650 -2.056881 -0.175502 7 6 0 -3.803910 -0.793768 -0.054505 8 6 0 -3.002942 0.335124 0.067363 9 1 0 -3.447499 1.319042 0.156894 10 1 0 -4.885734 -0.690907 -0.055529 11 1 0 -3.840963 -2.942224 -0.271747 12 1 0 -1.362194 -3.151766 -0.263349 13 1 0 0.052675 -1.170664 -0.038903 14 8 0 -1.414046 2.607330 0.110495 15 6 0 1.612912 0.487334 0.196040 16 6 0 2.021504 -0.260404 1.304414 17 6 0 2.850281 -1.373810 1.147204 18 6 0 3.289529 -1.741610 -0.124371 19 6 0 2.900480 -0.988124 -1.236140 20 6 0 2.068005 0.118577 -1.078172 21 1 0 1.774801 0.714813 -1.935889 22 1 0 3.249480 -1.263042 -2.228116 23 1 0 3.940234 -2.603093 -0.249148 24 1 0 3.157847 -1.946151 2.018274 25 1 0 1.689725 0.028229 2.299486 26 8 0 1.108927 2.703153 -0.535907 27 1 0 0.424419 3.392163 -0.478391 28 1 0 0.813502 2.052539 1.413103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7879927 0.4180383 0.3054194 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 1012.9228562603 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.024830 0.008611 -0.005425 Ang= -3.08 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) = -691.143326115 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 -0.002111808 -0.003157823 -0.002121267 2 6 0.014545430 -0.012756598 0.001677588 3 6 -0.008686654 0.006162139 0.001477507 4 6 0.001304724 0.000177116 -0.003252198 5 6 -0.000427179 -0.000202948 0.000998746 6 6 0.000336063 0.000123922 -0.000567937 7 6 -0.000626447 -0.000143532 0.000335160 8 6 -0.000634382 -0.000518650 -0.002066187 9 1 -0.001181126 -0.000012147 0.000034143 10 1 0.000024328 -0.000043754 -0.000056305 11 1 -0.000109172 -0.000011417 -0.000017849 12 1 0.000003630 -0.000067255 0.000030514 13 1 0.000211983 0.000185898 0.003527240 14 8 -0.002804880 0.003665157 0.006872050 15 6 -0.002890127 -0.001373990 -0.002121961 16 6 0.000057661 0.001115502 -0.001975678 17 6 -0.000730009 0.000537780 0.000744687 18 6 0.000398617 -0.000990841 -0.000030938 19 6 0.000375392 0.000512298 0.000164358 20 6 -0.001834094 0.000206167 -0.000639426 21 1 -0.000196741 0.000081880 0.000030100 22 1 -0.000062699 0.000028792 0.000041479 23 1 -0.000002675 -0.000023451 0.000039694 24 1 -0.000090574 0.000081033 -0.000030180 25 1 -0.000015591 0.000053857 -0.000029905 26 8 0.003104803 0.003079302 -0.004342581 27 1 0.000886760 0.000837389 0.002869116 28 1 0.001154770 0.002454173 -0.001589971 ------------------------------------------------------------------- Cartesian Forces: Max 0.014545430 RMS 0.002882399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016971136 RMS 0.002778263 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.28D-03 DEPred=-6.83D-03 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 5.0454D-01 1.6869D+00 Trust test= 6.27D-01 RLast= 5.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00548 0.00687 0.00939 0.01288 Eigenvalues --- 0.01563 0.01639 0.02037 0.02080 0.02104 Eigenvalues --- 0.02113 0.02125 0.02131 0.02134 0.02137 Eigenvalues --- 0.02140 0.02142 0.02147 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.04793 0.06242 Eigenvalues --- 0.09107 0.14685 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16021 0.19670 0.21149 0.21834 Eigenvalues --- 0.21999 0.22001 0.22003 0.22328 0.23481 Eigenvalues --- 0.24379 0.24997 0.25637 0.27751 0.31429 Eigenvalues --- 0.33193 0.33869 0.35023 0.35172 0.35173 Eigenvalues --- 0.35184 0.35202 0.35215 0.35236 0.35259 Eigenvalues --- 0.35426 0.35536 0.40452 0.41394 0.41914 Eigenvalues --- 0.41987 0.42067 0.45184 0.45512 0.45965 Eigenvalues --- 0.46039 0.46252 0.46377 0.46561 0.46880 Eigenvalues --- 0.53157 0.95659 1.97974 RFO step: Lambda=-4.19483240D-03 EMin= 2.78945553D-03 Quartic linear search produced a step of -0.18338. Iteration 1 RMS(Cart)= 0.10873978 RMS(Int)= 0.01312335 Iteration 2 RMS(Cart)= 0.04823764 RMS(Int)= 0.00199706 Iteration 3 RMS(Cart)= 0.00160687 RMS(Int)= 0.00192310 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00192310 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94424 0.00912 0.00627 -0.00537 0.00090 2.94514 R2 2.86001 -0.00219 -0.00157 -0.00142 -0.00299 2.85702 R3 2.69529 -0.00495 0.00195 -0.01400 -0.01205 2.68324 R4 2.08229 0.00202 0.00008 0.00455 0.00463 2.08692 R5 2.86175 -0.00763 0.00315 -0.03709 -0.03394 2.82781 R6 2.31012 0.00490 -0.00155 0.00767 0.00613 2.31625 R7 2.65409 0.00096 0.00069 -0.00048 0.00022 2.65431 R8 2.66765 -0.00171 -0.00104 -0.00231 -0.00335 2.66431 R9 2.63725 0.00037 0.00045 -0.00106 -0.00061 2.63664 R10 2.04414 -0.00343 -0.00314 0.00807 0.00493 2.04907 R11 2.63506 -0.00032 -0.00076 0.00304 0.00227 2.63734 R12 2.05297 -0.00001 0.00003 -0.00014 -0.00011 2.05285 R13 2.64143 0.00004 -0.00100 0.00451 0.00350 2.64493 R14 2.05417 -0.00010 -0.00007 -0.00011 -0.00018 2.05399 R15 2.62583 -0.00054 0.00013 -0.00092 -0.00079 2.62504 R16 2.05357 -0.00006 -0.00004 -0.00005 -0.00009 2.05348 R17 2.04732 0.00112 0.00062 0.00082 0.00144 2.04875 R18 2.64194 0.00104 -0.00053 0.00373 0.00320 2.64513 R19 2.65014 -0.00113 0.00007 -0.00376 -0.00369 2.64645 R20 2.63971 -0.00071 -0.00006 -0.00146 -0.00151 2.63820 R21 2.05586 0.00005 0.00005 0.00007 0.00012 2.05598 R22 2.63555 0.00089 0.00019 0.00098 0.00117 2.63672 R23 2.05358 0.00004 0.00002 0.00006 0.00008 2.05366 R24 2.64233 -0.00016 -0.00015 -0.00021 -0.00035 2.64198 R25 2.05376 -0.00002 0.00002 -0.00007 -0.00005 2.05371 R26 2.63395 0.00012 -0.00016 0.00068 0.00052 2.63447 R27 2.05398 -0.00006 -0.00003 0.00000 -0.00003 2.05395 R28 2.05028 0.00004 -0.00008 0.00031 0.00023 2.05051 R29 1.83857 0.00121 -0.00061 0.00324 0.00263 1.84120 A1 2.09800 0.00966 0.00006 -0.00833 -0.00833 2.08967 A2 1.85373 -0.00170 0.00126 0.00478 0.00614 1.85986 A3 1.80028 -0.00228 0.00801 -0.01137 -0.00335 1.79693 A4 1.89488 -0.00447 -0.00794 0.02239 0.01450 1.90938 A5 1.89594 -0.00271 -0.00468 0.00129 -0.00341 1.89252 A6 1.91502 0.00145 0.00434 -0.01165 -0.00711 1.90791 A7 2.20102 0.01697 0.00484 -0.01222 -0.02036 2.18066 A8 1.97524 -0.00256 0.01038 0.00232 -0.00032 1.97492 A9 2.10405 -0.01404 -0.01496 0.02974 0.00134 2.10540 A10 2.19499 0.00730 0.00962 -0.03381 -0.02420 2.17079 A11 2.02550 -0.00793 -0.00741 0.01761 0.01019 2.03569 A12 2.06269 0.00063 -0.00223 0.01621 0.01400 2.07669 A13 2.10443 -0.00129 0.00135 -0.01112 -0.00976 2.09467 A14 2.10858 0.00155 0.00084 0.00118 0.00202 2.11059 A15 2.07015 -0.00026 -0.00220 0.00991 0.00771 2.07786 A16 2.10336 0.00047 -0.00042 0.00121 0.00078 2.10414 A17 2.08173 -0.00021 0.00097 -0.00234 -0.00137 2.08036 A18 2.09810 -0.00026 -0.00055 0.00113 0.00059 2.09869 A19 2.08753 0.00009 -0.00020 0.00351 0.00330 2.09083 A20 2.09761 0.00001 0.00010 -0.00165 -0.00154 2.09606 A21 2.09805 -0.00010 0.00010 -0.00186 -0.00175 2.09629 A22 2.09437 -0.00043 0.00003 -0.00148 -0.00146 2.09291 A23 2.09785 0.00020 -0.00047 0.00185 0.00139 2.09924 A24 2.09096 0.00023 0.00043 -0.00037 0.00007 2.09103 A25 2.11396 0.00053 0.00147 -0.00837 -0.00689 2.10708 A26 2.06493 -0.00064 -0.00215 0.00588 0.00373 2.06866 A27 2.10429 0.00012 0.00067 0.00249 0.00315 2.10745 A28 2.09714 0.00061 -0.00016 0.00201 0.00187 2.09901 A29 2.10897 -0.00127 -0.00048 -0.00237 -0.00283 2.10614 A30 2.07700 0.00065 0.00065 0.00037 0.00100 2.07800 A31 2.10654 -0.00044 -0.00040 -0.00017 -0.00060 2.10595 A32 2.08761 0.00024 0.00018 0.00038 0.00056 2.08817 A33 2.08903 0.00019 0.00023 -0.00021 0.00002 2.08905 A34 2.09402 -0.00005 -0.00003 -0.00019 -0.00022 2.09379 A35 2.09152 -0.00008 -0.00004 -0.00028 -0.00031 2.09120 A36 2.09762 0.00013 0.00007 0.00049 0.00056 2.09817 A37 2.08885 -0.00004 0.00026 -0.00088 -0.00063 2.08822 A38 2.09704 0.00004 -0.00010 0.00042 0.00033 2.09737 A39 2.09723 0.00000 -0.00015 0.00041 0.00026 2.09749 A40 2.09894 0.00017 -0.00019 0.00143 0.00123 2.10017 A41 2.09441 -0.00004 0.00018 -0.00081 -0.00062 2.09379 A42 2.08983 -0.00014 0.00000 -0.00063 -0.00062 2.08920 A43 2.10084 -0.00031 -0.00026 -0.00080 -0.00109 2.09975 A44 2.07841 -0.00005 0.00029 -0.00080 -0.00051 2.07790 A45 2.10383 0.00035 -0.00003 0.00172 0.00169 2.10552 A46 1.84312 -0.00435 0.00807 -0.04040 -0.03233 1.81079 D1 0.16960 0.00365 -0.01676 0.30000 0.28222 0.45182 D2 -2.89034 -0.00075 -0.04286 0.01747 -0.02436 -2.91470 D3 2.32634 0.00310 -0.02641 0.32883 0.30143 2.62777 D4 -0.73360 -0.00130 -0.05251 0.04630 -0.00514 -0.73874 D5 -1.94287 0.00305 -0.01727 0.31282 0.29448 -1.64839 D6 1.28037 -0.00134 -0.04337 0.03029 -0.01210 1.26827 D7 -1.66376 -0.00046 -0.01433 -0.00572 -0.02010 -1.68386 D8 1.49148 0.00005 -0.01734 -0.00646 -0.02386 1.46762 D9 2.48253 -0.00148 -0.00913 -0.02617 -0.03532 2.44721 D10 -0.64541 -0.00096 -0.01214 -0.02692 -0.03908 -0.68450 D11 0.40088 0.00091 -0.00744 -0.02578 -0.03314 0.36775 D12 -2.72706 0.00142 -0.01045 -0.02653 -0.03690 -2.76396 D13 0.71747 -0.00453 0.00175 -0.04119 -0.03953 0.67794 D14 2.99637 0.00337 -0.00248 -0.03330 -0.03577 2.96060 D15 -1.21718 -0.00171 -0.01033 -0.02523 -0.03549 -1.25267 D16 -0.10188 -0.00245 -0.02254 -0.11147 -0.13417 -0.23606 D17 3.03784 -0.00211 -0.01953 -0.10541 -0.12521 2.91263 D18 2.95253 0.00288 0.00453 0.18884 0.19364 -3.13701 D19 -0.19094 0.00321 0.00754 0.19490 0.20261 0.01167 D20 -3.13567 0.00034 0.00104 0.00994 0.01084 -3.12483 D21 -0.00247 0.00020 0.00016 0.00695 0.00702 0.00455 D22 0.00783 0.00001 -0.00207 0.00377 0.00168 0.00951 D23 3.14103 -0.00013 -0.00295 0.00078 -0.00213 3.13889 D24 3.14114 -0.00030 -0.00122 -0.00697 -0.00838 3.13275 D25 0.00135 -0.00021 -0.00105 -0.00536 -0.00658 -0.00523 D26 -0.00218 0.00002 0.00144 -0.00145 0.00003 -0.00215 D27 3.14122 0.00010 0.00161 0.00015 0.00183 -3.14014 D28 -0.00805 -0.00006 0.00135 -0.00439 -0.00306 -0.01111 D29 3.13498 -0.00007 0.00025 -0.00254 -0.00228 3.13270 D30 -3.14143 0.00007 0.00219 -0.00143 0.00072 -3.14072 D31 0.00159 0.00006 0.00108 0.00043 0.00149 0.00309 D32 0.00241 0.00008 0.00006 0.00267 0.00276 0.00517 D33 -3.13671 0.00000 -0.00079 0.00166 0.00089 -3.13582 D34 -3.14063 0.00010 0.00118 0.00080 0.00198 -3.13865 D35 0.00344 0.00001 0.00032 -0.00021 0.00010 0.00354 D36 0.00324 -0.00005 -0.00070 -0.00030 -0.00099 0.00225 D37 -3.13853 -0.00009 -0.00085 -0.00101 -0.00188 -3.14040 D38 -3.14083 0.00004 0.00016 0.00071 0.00089 -3.13994 D39 0.00059 0.00000 0.00001 0.00000 0.00000 0.00059 D40 -0.00333 0.00000 -0.00007 -0.00029 -0.00040 -0.00373 D41 3.13642 -0.00009 -0.00025 -0.00193 -0.00224 3.13418 D42 3.13843 0.00004 0.00008 0.00042 0.00049 3.13892 D43 -0.00500 -0.00005 -0.00010 -0.00122 -0.00135 -0.00635 D44 3.13425 -0.00006 -0.00103 -0.01371 -0.01474 3.11950 D45 -0.00685 0.00017 -0.00145 -0.00675 -0.00820 -0.01504 D46 -0.02074 -0.00058 0.00193 -0.01300 -0.01108 -0.03182 D47 3.12135 -0.00035 0.00151 -0.00604 -0.00453 3.11682 D48 -3.14007 0.00011 0.00048 0.01984 0.02031 -3.11976 D49 0.01686 -0.00016 0.00032 0.01035 0.01068 0.02753 D50 0.01502 0.00062 -0.00250 0.01909 0.01659 0.03160 D51 -3.11124 0.00035 -0.00266 0.00960 0.00695 -3.10429 D52 0.01118 0.00018 -0.00012 -0.00022 -0.00035 0.01083 D53 -3.13953 0.00016 -0.00039 0.00292 0.00253 -3.13700 D54 -3.13091 -0.00005 0.00030 -0.00719 -0.00690 -3.13781 D55 0.00156 -0.00007 0.00003 -0.00405 -0.00402 -0.00246 D56 0.00434 0.00017 -0.00116 0.00747 0.00631 0.01064 D57 3.13387 0.00002 0.00002 0.00259 0.00262 3.13648 D58 -3.12811 0.00018 -0.00088 0.00431 0.00342 -3.12468 D59 0.00142 0.00004 0.00029 -0.00056 -0.00027 0.00116 D60 -0.01000 -0.00013 0.00058 -0.00137 -0.00079 -0.01079 D61 3.12876 -0.00017 0.00164 -0.00684 -0.00519 3.12357 D62 -3.13953 0.00002 -0.00059 0.00350 0.00290 -3.13662 D63 -0.00077 -0.00002 0.00047 -0.00197 -0.00150 -0.00227 D64 0.00023 -0.00027 0.00126 -0.01205 -0.01078 -0.01055 D65 3.12627 0.00000 0.00143 -0.00245 -0.00102 3.12525 D66 -3.13853 -0.00023 0.00020 -0.00660 -0.00639 3.13826 D67 -0.01250 0.00004 0.00037 0.00300 0.00337 -0.00913 Item Value Threshold Converged? Maximum Force 0.016971 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.628099 0.001800 NO RMS Displacement 0.149965 0.001200 NO Predicted change in Energy=-3.128884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198445 -0.003534 0.056085 2 6 0 0.253333 -0.217550 1.598844 3 6 0 1.470372 -0.025344 2.448034 4 6 0 2.775308 0.106828 1.945465 5 6 0 3.848767 0.262660 2.823035 6 6 0 3.637915 0.302106 4.202070 7 6 0 2.339990 0.178255 4.711018 8 6 0 1.268145 0.014040 3.842791 9 1 0 0.258062 -0.090083 4.222631 10 1 0 2.166720 0.208994 5.783330 11 1 0 4.479059 0.429179 4.878629 12 1 0 4.853378 0.355336 2.420212 13 1 0 2.967162 0.078587 0.878626 14 8 0 -0.855525 -0.320546 2.110885 15 6 0 1.458255 -0.151170 -0.766612 16 6 0 2.212743 0.976694 -1.110061 17 6 0 3.391382 0.847401 -1.847025 18 6 0 3.820513 -0.414553 -2.259530 19 6 0 3.057892 -1.542389 -1.941711 20 6 0 1.881161 -1.411982 -1.205628 21 1 0 1.277566 -2.282121 -0.969116 22 1 0 3.378540 -2.526039 -2.274842 23 1 0 4.735005 -0.518567 -2.837428 24 1 0 3.968746 1.731948 -2.102471 25 1 0 1.880390 1.963182 -0.793716 26 8 0 -0.795266 -0.888087 -0.440154 27 1 0 -1.495279 -0.853137 0.236652 28 1 0 -0.159435 1.037067 -0.036960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558500 0.000000 3 C 2.709187 1.496412 0.000000 4 C 3.197212 2.566267 1.404601 0.000000 5 C 4.588216 3.828367 2.424940 1.395251 0.000000 6 C 5.395606 4.301421 2.807509 2.423734 1.395618 7 C 5.127150 3.767815 2.432856 2.800516 2.418266 8 C 3.934935 2.473616 1.409892 2.424871 2.785915 9 H 4.167872 2.626886 2.150136 3.400116 3.869943 10 H 6.059754 4.620921 3.415262 3.887162 3.405218 11 H 6.462804 5.388136 3.894430 3.407364 2.156493 12 H 5.233191 4.707787 3.404471 2.146046 1.086323 13 H 2.889483 2.823346 2.171226 1.084320 2.142857 14 O 2.330999 1.225708 2.368672 3.659640 4.793500 15 C 1.511869 2.655490 3.217130 3.025980 4.332594 16 C 2.525498 3.550165 3.770310 3.226359 4.319221 17 C 3.813235 4.780741 4.785341 3.912924 4.728698 18 C 4.318609 5.258387 5.275965 4.364203 5.127561 19 C 3.812572 4.707046 4.908310 4.232010 5.156209 20 C 2.531241 3.455656 3.929473 3.610494 4.786024 21 H 2.721672 3.450497 4.099650 4.055255 5.240935 22 H 4.680733 5.486482 5.674516 5.010675 5.829778 23 H 5.405373 6.313201 6.231950 5.206495 5.782437 24 H 4.678294 5.595049 5.480606 4.522289 5.141382 25 H 2.723797 3.623155 3.825087 3.427834 4.455016 26 O 1.419912 2.388869 3.770818 4.407952 5.791344 27 H 1.903453 2.305902 3.790849 4.698882 6.040961 28 H 1.104348 2.102450 3.155976 3.661703 4.984472 6 7 8 9 10 6 C 0.000000 7 C 1.399635 0.000000 8 C 2.414099 1.389114 0.000000 9 H 3.402594 2.155215 1.084154 0.000000 10 H 2.161820 1.086655 2.147356 2.483587 0.000000 11 H 1.086924 2.160248 3.399304 4.303114 2.492765 12 H 2.157591 3.405330 3.872223 4.956213 4.306984 13 H 3.397815 3.884650 3.417177 4.306976 4.971301 14 O 4.995172 4.149796 2.760692 2.398470 4.785523 15 C 5.444646 5.557914 4.616279 5.131933 6.597983 16 C 5.541202 5.876960 5.133197 5.778962 6.936161 17 C 6.078624 6.675411 6.129978 6.894730 7.754332 18 C 6.503784 7.150658 6.628468 7.403699 8.234770 19 C 6.440856 6.909038 6.251890 6.924403 7.971059 20 C 5.938642 6.143784 5.281654 5.817892 7.180156 21 H 6.244248 6.280615 5.331688 5.727011 7.252019 22 H 7.072203 7.562674 6.952064 7.608444 8.595525 23 H 7.171585 7.949887 7.545072 8.370846 9.024572 24 H 6.473108 7.175684 6.752081 7.556183 8.231193 25 H 5.550310 5.805109 5.066675 5.657878 6.812980 26 O 6.528391 6.123846 4.838917 4.846429 6.979162 27 H 6.588536 5.982726 4.625230 4.420915 6.730825 28 H 5.738415 5.433965 4.258760 4.425934 6.322379 11 12 13 14 15 11 H 0.000000 12 H 2.487847 0.000000 13 H 4.290544 2.451711 0.000000 14 O 6.056424 5.757088 4.036174 0.000000 15 C 6.428904 4.683935 2.244192 3.696249 0.000000 16 C 6.426537 4.452176 2.308814 4.633745 1.399745 17 C 6.825860 4.537496 2.863601 5.921602 2.429283 18 C 7.217955 4.853815 3.289288 6.401148 2.806856 19 C 7.240430 5.084437 3.254243 5.764657 2.423879 20 C 6.867105 5.010409 2.783040 4.436209 1.400440 21 H 7.197002 5.588395 3.441196 4.228979 2.148164 22 H 7.817711 5.702718 4.110678 6.482755 3.406209 23 H 7.778256 5.331087 4.158235 7.468537 3.893630 24 H 7.119929 4.809604 3.552986 6.725971 3.410750 25 H 6.425087 4.664028 2.743993 4.597537 2.156251 26 O 7.605469 6.452517 4.102378 2.614103 2.393320 27 H 7.673657 6.821568 4.603653 2.050778 3.197289 28 H 6.785880 5.624121 3.395966 2.634558 2.135701 16 17 18 19 20 16 C 0.000000 17 C 1.396074 0.000000 18 C 2.416976 1.395293 0.000000 19 C 2.784187 2.414804 1.398075 0.000000 20 C 2.413472 2.792305 2.422118 1.394102 0.000000 21 H 3.393272 3.877222 3.408747 2.159330 1.085084 22 H 3.871038 3.400484 2.157301 1.086903 2.150926 23 H 3.403146 2.156870 1.086775 2.159451 3.406668 24 H 2.153795 1.086750 2.157338 3.402467 3.878999 25 H 1.087976 2.153491 3.400928 3.872135 3.400206 26 O 3.601986 4.745443 4.983953 4.186838 2.832610 27 H 4.348718 5.577903 5.889052 5.094281 3.713870 28 H 2.604307 3.990064 4.784036 4.542341 3.395240 21 22 23 24 25 21 H 0.000000 22 H 2.485660 0.000000 23 H 4.307505 2.487257 0.000000 24 H 4.963839 4.302152 2.488399 0.000000 25 H 4.291475 4.958961 4.299379 2.475387 0.000000 26 O 2.553383 4.844546 6.038822 5.685393 3.926051 27 H 3.344330 5.732392 6.955455 6.481492 4.515358 28 H 3.735090 5.497373 5.849629 4.668091 2.364583 26 27 28 26 O 0.000000 27 H 0.974323 0.000000 28 H 2.067139 2.330712 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 0.684241 1.633377 0.456984 2 6 0 -0.822956 1.526477 0.075079 3 6 0 -1.600695 0.250022 0.004110 4 6 0 -1.024405 -1.030913 0.005037 5 6 0 -1.836707 -2.161772 -0.084672 6 6 0 -3.224311 -2.034318 -0.162535 7 6 0 -3.807259 -0.761873 -0.156926 8 6 0 -3.003307 0.368110 -0.076686 9 1 0 -3.440100 1.360379 -0.078218 10 1 0 -4.886883 -0.653575 -0.216102 11 1 0 -3.850288 -2.920563 -0.226765 12 1 0 -1.376362 -3.145712 -0.091208 13 1 0 0.050827 -1.158230 0.063495 14 8 0 -1.397940 2.608952 0.074454 15 6 0 1.602428 0.455334 0.222688 16 6 0 1.886036 -0.436072 1.263960 17 6 0 2.711713 -1.541284 1.049985 18 6 0 3.273449 -1.758274 -0.208669 19 6 0 3.014725 -0.857444 -1.246060 20 6 0 2.189946 0.245768 -1.031161 21 1 0 1.997912 0.956281 -1.828471 22 1 0 3.463137 -1.012273 -2.223973 23 1 0 3.920495 -2.614922 -0.377683 24 1 0 2.919335 -2.226961 1.867154 25 1 0 1.453205 -0.269182 2.248083 26 8 0 1.194191 2.771217 -0.222294 27 1 0 0.470463 3.420722 -0.161748 28 1 0 0.650867 1.839853 1.541345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7904500 0.4211154 0.3040961 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 1014.3038888669 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= 4.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.020382 0.009116 0.004309 Ang= -2.61 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) = -691.142935415 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0094 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 -0.000015066 -0.007478342 -0.003746139 2 6 0.002620553 0.022727721 0.001531586 3 6 -0.003379778 -0.004473086 0.000180525 4 6 0.002923370 -0.002123386 0.000251651 5 6 0.000024051 0.001026475 0.001184245 6 6 -0.000355187 -0.000004589 -0.000727536 7 6 0.000446276 0.000314521 -0.000167257 8 6 0.000575325 -0.000646320 -0.000679189 9 1 -0.000543777 -0.000037064 -0.000464238 10 1 0.000286981 0.000019341 -0.000016051 11 1 -0.000019535 -0.000163150 0.000033173 12 1 0.000272912 0.000154643 0.000361621 13 1 0.000557438 -0.000921925 0.007658371 14 8 -0.000831683 -0.010625143 0.003322787 15 6 -0.003981469 -0.001483737 -0.004699853 16 6 -0.001029803 0.000928602 -0.004465459 17 6 -0.000773344 0.000694051 0.000520492 18 6 -0.000205155 -0.001349627 -0.000160561 19 6 0.000794963 0.000270063 -0.000759423 20 6 -0.000393429 0.000416153 0.001072325 21 1 -0.000113722 -0.000053973 0.000023955 22 1 0.000035402 0.000016798 0.000065402 23 1 0.000010744 -0.000045707 0.000111835 24 1 -0.000058896 0.000051391 -0.000088974 25 1 -0.000087505 -0.000110335 0.000127018 26 8 0.001540275 0.002883018 -0.003223738 27 1 -0.000991017 -0.001871271 0.001778353 28 1 0.002691074 0.001884880 0.000975080 ------------------------------------------------------------------- Cartesian Forces: Max 0.022727721 RMS 0.003343086 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 0.031216635 RMS 0.004615384 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.91D-04 DEPred=-3.13D-03 R=-1.25D-01 Trust test=-1.25D-01 RLast= 6.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53479. Iteration 1 RMS(Cart)= 0.07963251 RMS(Int)= 0.00188703 Iteration 2 RMS(Cart)= 0.00461456 RMS(Int)= 0.00049693 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00049692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94514 0.01171 -0.00048 0.00000 -0.00048 2.94466 R2 2.85702 -0.00028 0.00160 0.00000 0.00160 2.85862 R3 2.68324 -0.00051 0.00644 0.00000 0.00644 2.68969 R4 2.08692 0.00082 -0.00247 0.00000 -0.00247 2.08444 R5 2.82781 0.00409 0.01815 0.00000 0.01815 2.84596 R6 2.31625 0.00303 -0.00328 0.00000 -0.00328 2.31297 R7 2.65431 0.00191 -0.00012 0.00000 -0.00012 2.65419 R8 2.66431 0.00013 0.00179 0.00000 0.00179 2.66610 R9 2.63664 0.00107 0.00033 0.00000 0.00032 2.63697 R10 2.04907 -0.00741 -0.00264 0.00000 -0.00264 2.04643 R11 2.63734 -0.00221 -0.00122 0.00000 -0.00121 2.63612 R12 2.05285 0.00013 0.00006 0.00000 0.00006 2.05291 R13 2.64493 -0.00208 -0.00187 0.00000 -0.00187 2.64306 R14 2.05399 -0.00001 0.00010 0.00000 0.00010 2.05409 R15 2.62504 0.00000 0.00042 0.00000 0.00042 2.62547 R16 2.05348 -0.00006 0.00005 0.00000 0.00005 2.05353 R17 2.04875 0.00035 -0.00077 0.00000 -0.00077 2.04799 R18 2.64513 0.00069 -0.00171 0.00000 -0.00171 2.64343 R19 2.64645 -0.00037 0.00197 0.00000 0.00198 2.64842 R20 2.63820 -0.00052 0.00081 0.00000 0.00081 2.63901 R21 2.05598 -0.00004 -0.00006 0.00000 -0.00006 2.05591 R22 2.63672 0.00097 -0.00062 0.00000 -0.00063 2.63610 R23 2.05366 0.00003 -0.00004 0.00000 -0.00004 2.05362 R24 2.64198 -0.00074 0.00019 0.00000 0.00019 2.64216 R25 2.05371 -0.00005 0.00003 0.00000 0.00003 2.05373 R26 2.63447 0.00055 -0.00028 0.00000 -0.00028 2.63419 R27 2.05395 -0.00003 0.00002 0.00000 0.00002 2.05397 R28 2.05051 0.00011 -0.00012 0.00000 -0.00012 2.05039 R29 1.84120 0.00188 -0.00141 0.00000 -0.00141 1.83980 A1 2.08967 0.01958 0.00445 0.00000 0.00447 2.09415 A2 1.85986 -0.00571 -0.00328 0.00000 -0.00328 1.85658 A3 1.79693 -0.00490 0.00179 0.00000 0.00180 1.79873 A4 1.90938 -0.00902 -0.00776 0.00000 -0.00776 1.90162 A5 1.89252 -0.00357 0.00183 0.00000 0.00183 1.89436 A6 1.90791 0.00350 0.00380 0.00000 0.00380 1.91171 A7 2.18066 0.03122 0.01089 0.00000 0.01430 2.19496 A8 1.97492 -0.01149 0.00017 0.00000 0.00359 1.97850 A9 2.10540 -0.01797 -0.00072 0.00000 0.00270 2.10810 A10 2.17079 0.01719 0.01294 0.00000 0.01295 2.18374 A11 2.03569 -0.01246 -0.00545 0.00000 -0.00544 2.03024 A12 2.07669 -0.00474 -0.00748 0.00000 -0.00749 2.06920 A13 2.09467 0.00170 0.00522 0.00000 0.00522 2.09989 A14 2.11059 0.00095 -0.00108 0.00000 -0.00108 2.10952 A15 2.07786 -0.00265 -0.00412 0.00000 -0.00412 2.07374 A16 2.10414 0.00065 -0.00042 0.00000 -0.00042 2.10372 A17 2.08036 0.00013 0.00073 0.00000 0.00073 2.08109 A18 2.09869 -0.00078 -0.00031 0.00000 -0.00031 2.09837 A19 2.09083 -0.00078 -0.00177 0.00000 -0.00176 2.08907 A20 2.09606 0.00043 0.00083 0.00000 0.00082 2.09689 A21 2.09629 0.00035 0.00094 0.00000 0.00094 2.09723 A22 2.09291 0.00016 0.00078 0.00000 0.00078 2.09369 A23 2.09924 -0.00037 -0.00074 0.00000 -0.00074 2.09850 A24 2.09103 0.00021 -0.00004 0.00000 -0.00004 2.09099 A25 2.10708 0.00301 0.00368 0.00000 0.00368 2.11076 A26 2.06866 -0.00214 -0.00199 0.00000 -0.00199 2.06666 A27 2.10745 -0.00087 -0.00169 0.00000 -0.00169 2.10576 A28 2.09901 0.00144 -0.00100 0.00000 -0.00100 2.09800 A29 2.10614 -0.00139 0.00152 0.00000 0.00151 2.10765 A30 2.07800 -0.00006 -0.00054 0.00000 -0.00053 2.07747 A31 2.10595 -0.00013 0.00032 0.00000 0.00032 2.10627 A32 2.08817 -0.00011 -0.00030 0.00000 -0.00030 2.08787 A33 2.08905 0.00025 -0.00001 0.00000 -0.00001 2.08904 A34 2.09379 0.00006 0.00012 0.00000 0.00012 2.09391 A35 2.09120 -0.00006 0.00017 0.00000 0.00017 2.09137 A36 2.09817 0.00000 -0.00030 0.00000 -0.00030 2.09787 A37 2.08822 0.00006 0.00034 0.00000 0.00034 2.08856 A38 2.09737 0.00001 -0.00017 0.00000 -0.00017 2.09719 A39 2.09749 -0.00007 -0.00014 0.00000 -0.00014 2.09735 A40 2.10017 -0.00016 -0.00066 0.00000 -0.00065 2.09952 A41 2.09379 0.00007 0.00033 0.00000 0.00033 2.09412 A42 2.08920 0.00009 0.00033 0.00000 0.00033 2.08953 A43 2.09975 0.00022 0.00058 0.00000 0.00059 2.10034 A44 2.07790 -0.00016 0.00027 0.00000 0.00027 2.07817 A45 2.10552 -0.00006 -0.00091 0.00000 -0.00090 2.10462 A46 1.81079 0.00150 0.01729 0.00000 0.01729 1.82808 D1 0.45182 0.00061 -0.15093 0.00000 -0.15087 0.30095 D2 -2.91470 0.00631 0.01303 0.00000 0.01295 -2.90174 D3 2.62777 -0.00214 -0.16120 0.00000 -0.16113 2.46664 D4 -0.73874 0.00356 0.00275 0.00000 0.00268 -0.73606 D5 -1.64839 -0.00261 -0.15748 0.00000 -0.15741 -1.80581 D6 1.26827 0.00309 0.00647 0.00000 0.00641 1.27468 D7 -1.68386 -0.00402 0.01075 0.00000 0.01076 -1.67311 D8 1.46762 -0.00268 0.01276 0.00000 0.01276 1.48038 D9 2.44721 -0.00338 0.01889 0.00000 0.01889 2.46610 D10 -0.68450 -0.00203 0.02090 0.00000 0.02090 -0.66360 D11 0.36775 -0.00029 0.01772 0.00000 0.01772 0.38546 D12 -2.76396 0.00105 0.01973 0.00000 0.01973 -2.74423 D13 0.67794 -0.00820 0.02114 0.00000 0.02116 0.69910 D14 2.96060 0.00623 0.01913 0.00000 0.01911 2.97971 D15 -1.25267 -0.00136 0.01898 0.00000 0.01898 -1.23369 D16 -0.23606 0.00148 0.07175 0.00000 0.07175 -0.16430 D17 2.91263 0.00214 0.06696 0.00000 0.06698 2.97961 D18 -3.13701 -0.00604 -0.10356 0.00000 -0.10358 3.04259 D19 0.01167 -0.00538 -0.10835 0.00000 -0.10835 -0.09668 D20 -3.12483 -0.00024 -0.00580 0.00000 -0.00578 -3.13061 D21 0.00455 -0.00035 -0.00375 0.00000 -0.00374 0.00080 D22 0.00951 -0.00094 -0.00090 0.00000 -0.00090 0.00861 D23 3.13889 -0.00105 0.00114 0.00000 0.00114 3.14003 D24 3.13275 0.00024 0.00448 0.00000 0.00451 3.13726 D25 -0.00523 -0.00013 0.00352 0.00000 0.00354 -0.00169 D26 -0.00215 0.00077 -0.00002 0.00000 -0.00002 -0.00217 D27 -3.14014 0.00039 -0.00098 0.00000 -0.00099 -3.14113 D28 -0.01111 0.00053 0.00163 0.00000 0.00163 -0.00947 D29 3.13270 0.00025 0.00122 0.00000 0.00122 3.13391 D30 -3.14072 0.00062 -0.00038 0.00000 -0.00038 -3.14110 D31 0.00309 0.00033 -0.00080 0.00000 -0.00080 0.00229 D32 0.00517 0.00003 -0.00148 0.00000 -0.00148 0.00369 D33 -3.13582 -0.00023 -0.00047 0.00000 -0.00048 -3.13630 D34 -3.13865 0.00032 -0.00106 0.00000 -0.00106 -3.13971 D35 0.00354 0.00006 -0.00005 0.00000 -0.00005 0.00348 D36 0.00225 -0.00021 0.00053 0.00000 0.00053 0.00278 D37 -3.14040 -0.00017 0.00100 0.00000 0.00101 -3.13940 D38 -3.13994 0.00004 -0.00048 0.00000 -0.00048 -3.14042 D39 0.00059 0.00008 0.00000 0.00000 0.00000 0.00059 D40 -0.00373 -0.00019 0.00021 0.00000 0.00022 -0.00351 D41 3.13418 0.00019 0.00120 0.00000 0.00121 3.13539 D42 3.13892 -0.00023 -0.00026 0.00000 -0.00026 3.13866 D43 -0.00635 0.00015 0.00072 0.00000 0.00073 -0.00562 D44 3.11950 0.00083 0.00789 0.00000 0.00789 3.12739 D45 -0.01504 0.00084 0.00438 0.00000 0.00439 -0.01066 D46 -0.03182 -0.00050 0.00592 0.00000 0.00592 -0.02590 D47 3.11682 -0.00048 0.00242 0.00000 0.00242 3.11924 D48 -3.11976 -0.00081 -0.01086 0.00000 -0.01086 -3.13062 D49 0.02753 -0.00081 -0.00571 0.00000 -0.00571 0.02182 D50 0.03160 0.00051 -0.00887 0.00000 -0.00887 0.02273 D51 -3.10429 0.00050 -0.00372 0.00000 -0.00372 -3.10801 D52 0.01083 0.00018 0.00019 0.00000 0.00019 0.01102 D53 -3.13700 0.00008 -0.00135 0.00000 -0.00135 -3.13835 D54 -3.13781 0.00016 0.00369 0.00000 0.00369 -3.13412 D55 -0.00246 0.00007 0.00215 0.00000 0.00215 -0.00031 D56 0.01064 0.00014 -0.00337 0.00000 -0.00337 0.00727 D57 3.13648 0.00002 -0.00140 0.00000 -0.00140 3.13508 D58 -3.12468 0.00023 -0.00183 0.00000 -0.00183 -3.12651 D59 0.00116 0.00012 0.00014 0.00000 0.00014 0.00130 D60 -0.01079 -0.00012 0.00042 0.00000 0.00042 -0.01037 D61 3.12357 -0.00016 0.00277 0.00000 0.00277 3.12634 D62 -3.13662 -0.00001 -0.00155 0.00000 -0.00155 -3.13818 D63 -0.00227 -0.00004 0.00080 0.00000 0.00080 -0.00147 D64 -0.01055 -0.00020 0.00577 0.00000 0.00577 -0.00478 D65 3.12525 -0.00020 0.00054 0.00000 0.00054 3.12579 D66 3.13826 -0.00017 0.00342 0.00000 0.00342 -3.14151 D67 -0.00913 -0.00016 -0.00180 0.00000 -0.00180 -0.01093 Item Value Threshold Converged? Maximum Force 0.031217 0.000450 NO RMS Force 0.004615 0.000300 NO Maximum Displacement 0.333802 0.001800 NO RMS Displacement 0.080308 0.001200 NO Predicted change in Energy=-1.127606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182504 0.007996 0.040111 2 6 0 0.234311 -0.108666 1.593120 3 6 0 1.471512 0.008754 2.443787 4 6 0 2.787217 0.054711 1.954365 5 6 0 3.863931 0.151670 2.836686 6 6 0 3.648492 0.215541 4.213445 7 6 0 2.342611 0.177592 4.712887 8 6 0 1.268070 0.073365 3.838383 9 1 0 0.251943 0.037268 4.213470 10 1 0 2.164578 0.228814 5.783660 11 1 0 4.491659 0.295940 4.894710 12 1 0 4.874691 0.178695 2.439445 13 1 0 2.986450 0.006423 0.891021 14 8 0 -0.868294 -0.245590 2.106564 15 6 0 1.451693 -0.130593 -0.771219 16 6 0 2.160192 1.007873 -1.169564 17 6 0 3.342013 0.890844 -1.904290 18 6 0 3.819852 -0.370714 -2.259339 19 6 0 3.105419 -1.512288 -1.883463 20 6 0 1.927849 -1.394028 -1.146948 21 1 0 1.361925 -2.275876 -0.865273 22 1 0 3.465471 -2.497118 -2.169560 23 1 0 4.736012 -0.465094 -2.836274 24 1 0 3.882908 1.784493 -2.203954 25 1 0 1.787950 1.994274 -0.901110 26 8 0 -0.758503 -0.963123 -0.404046 27 1 0 -1.481493 -0.923296 0.246764 28 1 0 -0.227621 1.019308 -0.120327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558245 0.000000 3 C 2.727489 1.506017 0.000000 4 C 3.232813 2.583508 1.404537 0.000000 5 C 4.625406 3.845565 2.428675 1.395423 0.000000 6 C 5.428891 4.315999 2.813129 2.423036 1.394976 7 C 5.150695 3.776217 2.436418 2.796822 2.415619 8 C 3.950898 2.478507 1.410837 2.420264 2.783527 9 H 4.174039 2.624470 2.149405 3.395802 3.867180 10 H 6.079945 4.626062 3.418117 3.883490 3.402706 11 H 6.497604 5.402704 3.900101 3.407190 2.156460 12 H 5.272814 4.725672 3.407422 2.146678 1.086355 13 H 2.930215 2.842614 2.169359 1.082925 2.139318 14 O 2.332104 1.223973 2.377625 3.670981 4.804669 15 C 1.512715 2.659435 3.218085 3.040850 4.349200 16 C 2.524741 3.547971 3.811669 3.325750 4.436874 17 C 3.813477 4.784214 4.814833 3.986995 4.826554 18 C 4.319861 5.269365 5.270492 4.359200 5.122919 19 C 3.815080 4.722292 4.869117 4.157603 5.062006 20 C 2.533971 3.468168 3.881934 3.529235 4.691155 21 H 2.725220 3.465834 4.022613 3.925997 5.085029 22 H 4.683601 5.504803 5.615891 4.896797 5.677794 23 H 5.406648 6.325495 6.225796 5.197906 5.772643 24 H 4.678115 5.595898 5.528976 4.635116 5.298540 25 H 2.721885 3.613493 3.902660 3.593630 4.655749 26 O 1.423321 2.388398 3.745352 4.378380 5.754303 27 H 1.918045 2.328150 3.796823 4.700456 6.036291 28 H 1.103039 2.102761 3.237738 3.784711 5.122257 6 7 8 9 10 6 C 0.000000 7 C 1.398645 0.000000 8 C 2.413979 1.389338 0.000000 9 H 3.401225 2.154066 1.083747 0.000000 10 H 2.160498 1.086681 2.147556 2.482007 0.000000 11 H 1.086976 2.159971 3.399543 4.301883 2.491996 12 H 2.156849 3.402935 3.869863 4.953481 4.304765 13 H 3.394191 3.879495 3.412367 4.303155 4.966170 14 O 5.005292 4.157152 2.768570 2.402913 4.790032 15 C 5.458260 5.564542 4.617764 5.129786 6.603319 16 C 5.640888 5.943557 5.171916 5.793147 6.996734 17 C 6.162519 6.730123 6.160178 6.906816 7.805716 18 C 6.501538 7.148064 6.625029 7.402276 8.233420 19 C 6.360236 6.851963 6.215277 6.907680 7.918421 20 C 5.855351 6.081092 5.238518 5.795804 7.122007 21 H 6.101551 6.172287 5.258529 5.690020 7.150248 22 H 6.937922 7.468799 6.894297 7.582410 8.507452 23 H 7.165508 7.945517 7.541062 8.370074 9.022031 24 H 6.610565 7.266177 6.802586 7.577601 8.317137 25 H 5.725747 5.926629 5.140326 5.687541 6.924222 26 O 6.490922 6.091070 4.814510 4.831484 6.946425 27 H 6.583940 5.981804 4.631755 4.434213 6.728924 28 H 5.869572 5.538459 4.336275 4.469472 6.419077 11 12 13 14 15 11 H 0.000000 12 H 2.487727 0.000000 13 H 4.287073 2.448010 0.000000 14 O 6.065980 5.768250 4.049704 0.000000 15 C 6.444072 4.703290 2.266560 3.698269 0.000000 16 C 6.535901 4.591404 2.435491 4.634211 1.398840 17 C 6.921126 4.660933 2.953369 5.924956 2.429093 18 C 7.216382 4.846969 3.280482 6.407455 2.807194 19 C 7.150872 4.967624 3.165185 5.771935 2.425072 20 C 6.777222 4.900975 2.689835 4.441020 1.401486 21 H 7.041795 5.411619 3.306439 4.234118 2.149219 22 H 7.665386 5.512605 3.983006 6.491235 3.407506 23 H 7.772194 5.316664 4.144397 7.475833 3.893982 24 H 7.278557 5.012323 3.680223 6.728724 3.410439 25 H 6.617092 4.897306 2.932522 4.595511 2.155227 26 O 7.564804 6.412649 4.079447 2.613440 2.390165 27 H 7.666061 6.813466 4.608900 2.072234 3.204411 28 H 6.924266 5.769979 3.518382 2.639975 2.136827 16 17 18 19 20 16 C 0.000000 17 C 1.396502 0.000000 18 C 2.417144 1.394962 0.000000 19 C 2.784657 2.414840 1.398173 0.000000 20 C 2.413218 2.791785 2.421624 1.393955 0.000000 21 H 3.393056 3.876650 3.408000 2.158599 1.085019 22 H 3.871525 3.400573 2.157601 1.086913 2.151006 23 H 3.403293 2.156478 1.086789 2.159467 3.406248 24 H 2.154264 1.086727 2.156841 3.402348 3.878468 25 H 1.087942 2.153843 3.400968 3.872560 3.400088 26 O 3.604112 4.743644 4.975379 4.173745 2.820295 27 H 4.358586 5.584295 5.889836 5.091615 3.713170 28 H 2.608195 3.992657 4.784305 4.541672 3.394729 21 22 23 24 25 21 H 0.000000 22 H 2.484958 0.000000 23 H 4.306767 2.487550 0.000000 24 H 4.963267 4.302050 2.487621 0.000000 25 H 4.291499 4.959399 4.299351 2.475936 0.000000 26 O 2.536191 4.828264 6.029384 5.686103 3.934170 27 H 3.339330 5.726080 6.955031 6.489603 4.529801 28 H 3.733609 5.495774 5.849571 4.671559 2.371225 26 27 28 26 O 0.000000 27 H 0.973578 0.000000 28 H 2.071802 2.341081 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 0.698717 1.664034 0.418077 2 6 0 -0.830808 1.532627 0.150845 3 6 0 -1.597666 0.240970 0.042965 4 6 0 -1.021084 -1.038270 -0.018860 5 6 0 -1.829126 -2.170366 -0.131252 6 6 0 -3.218156 -2.048433 -0.172308 7 6 0 -3.804681 -0.780514 -0.104648 8 6 0 -3.003627 0.349844 -0.000430 9 1 0 -3.445995 1.338059 0.046993 10 1 0 -4.885882 -0.675492 -0.133831 11 1 0 -3.841700 -2.934928 -0.254991 12 1 0 -1.364348 -3.150807 -0.184940 13 1 0 0.053999 -1.165103 0.010055 14 8 0 -1.408189 2.610447 0.095654 15 6 0 1.607721 0.473033 0.209431 16 6 0 1.956425 -0.344017 1.289981 17 6 0 2.781198 -1.455765 1.105634 18 6 0 3.276663 -1.753061 -0.164031 19 6 0 2.950129 -0.928385 -1.244853 20 6 0 2.123776 0.178893 -1.059950 21 1 0 1.879159 0.830373 -1.892418 22 1 0 3.344857 -1.147075 -2.233662 23 1 0 3.923672 -2.614004 -0.309864 24 1 0 3.040886 -2.082804 1.954374 25 1 0 1.578222 -0.112372 2.283421 26 8 0 1.156199 2.742115 -0.390807 27 1 0 0.454297 3.413893 -0.328348 28 1 0 0.741862 1.956219 1.480838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7876148 0.4200329 0.3048484 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.4722551993 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009768 0.004382 0.002135 Ang= -1.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010618 -0.004766 -0.002173 Ang= 1.36 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) = -691.144413145 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.001269719 -0.005114348 -0.002320231 2 6 0.009136046 0.003731794 0.001591236 3 6 -0.006804871 0.001180694 0.000599103 4 6 0.001994916 -0.000936894 -0.001752877 5 6 -0.000167283 0.000341150 0.001040253 6 6 -0.000018198 0.000085583 -0.000655391 7 6 -0.000095512 0.000039526 0.000105764 8 6 -0.000111701 -0.000604620 -0.001428520 9 1 -0.000891481 -0.000043504 -0.000218910 10 1 0.000146284 -0.000023258 -0.000039334 11 1 -0.000071175 -0.000084237 0.000003536 12 1 0.000127249 0.000029268 0.000189875 13 1 0.000300490 -0.000301090 0.005250562 14 8 -0.001203302 -0.002883372 0.004795646 15 6 -0.003383018 -0.001418307 -0.003233627 16 6 -0.000414866 0.001023259 -0.002915977 17 6 -0.000768018 0.000604960 0.000659518 18 6 0.000128321 -0.001175059 -0.000081081 19 6 0.000562673 0.000380211 -0.000221458 20 6 -0.001157899 0.000318926 0.000232364 21 1 -0.000162501 0.000036977 0.000053742 22 1 -0.000017251 0.000028465 0.000057588 23 1 0.000005331 -0.000030698 0.000073270 24 1 -0.000074345 0.000069479 -0.000052204 25 1 -0.000029705 -0.000012829 0.000055110 26 8 0.002239289 0.002946962 -0.003796201 27 1 0.000121270 -0.000523881 0.002425689 28 1 0.001878975 0.002334842 -0.000417444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009136046 RMS 0.002001631 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 0.021682957 RMS 0.003227017 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 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00669 0.00816 0.01214 0.01555 Eigenvalues --- 0.01608 0.02016 0.02073 0.02086 0.02111 Eigenvalues --- 0.02125 0.02130 0.02133 0.02135 0.02139 Eigenvalues --- 0.02141 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.03976 0.04986 0.06286 Eigenvalues --- 0.08890 0.14645 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.19625 0.21203 0.21884 Eigenvalues --- 0.21973 0.21999 0.22001 0.22249 0.22579 Eigenvalues --- 0.23487 0.24642 0.25019 0.27104 0.28851 Eigenvalues --- 0.31456 0.33404 0.35023 0.35126 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35375 0.35427 0.39943 0.41368 0.41789 Eigenvalues --- 0.41978 0.42018 0.45064 0.45493 0.45854 Eigenvalues --- 0.46038 0.46249 0.46322 0.46563 0.46885 Eigenvalues --- 0.53135 0.95194 1.80176 RFO step: Lambda=-4.49878543D-03 EMin= 2.52954747D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.11343903 RMS(Int)= 0.00286136 Iteration 2 RMS(Cart)= 0.00679479 RMS(Int)= 0.00009552 Iteration 3 RMS(Cart)= 0.00003105 RMS(Int)= 0.00009489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94466 0.00949 0.00000 0.02862 0.02862 2.97328 R2 2.85862 -0.00156 0.00000 -0.00894 -0.00894 2.84967 R3 2.68969 -0.00278 0.00000 -0.01699 -0.01699 2.67270 R4 2.08444 0.00150 0.00000 0.00893 0.00893 2.09337 R5 2.84596 -0.00287 0.00001 -0.04596 -0.04595 2.80001 R6 2.31297 0.00342 0.00000 0.00826 0.00826 2.32124 R7 2.65419 0.00146 0.00000 0.00365 0.00367 2.65786 R8 2.66610 -0.00095 0.00000 -0.00695 -0.00694 2.65916 R9 2.63697 0.00065 0.00000 0.00091 0.00091 2.63788 R10 2.04643 -0.00509 0.00000 -0.00694 -0.00694 2.03949 R11 2.63612 -0.00114 0.00000 0.00009 0.00008 2.63620 R12 2.05291 0.00005 0.00000 0.00000 0.00000 2.05291 R13 2.64306 -0.00088 0.00000 0.00164 0.00162 2.64468 R14 2.05409 -0.00006 0.00000 -0.00044 -0.00044 2.05364 R15 2.62547 -0.00028 0.00000 -0.00127 -0.00128 2.62419 R16 2.05353 -0.00006 0.00000 -0.00030 -0.00030 2.05323 R17 2.04799 0.00076 0.00000 0.00395 0.00395 2.05193 R18 2.64343 0.00086 0.00000 0.00472 0.00472 2.64815 R19 2.64842 -0.00082 0.00000 -0.00593 -0.00593 2.64249 R20 2.63901 -0.00065 0.00000 -0.00295 -0.00295 2.63606 R21 2.05591 0.00001 0.00000 0.00024 0.00024 2.05615 R22 2.63610 0.00096 0.00000 0.00321 0.00321 2.63931 R23 2.05362 0.00004 0.00000 0.00020 0.00020 2.05382 R24 2.64216 -0.00040 0.00000 -0.00132 -0.00132 2.64084 R25 2.05373 -0.00003 0.00000 -0.00010 -0.00010 2.05363 R26 2.63419 0.00029 0.00000 0.00092 0.00092 2.63511 R27 2.05397 -0.00005 0.00000 -0.00017 -0.00017 2.05380 R28 2.05039 0.00007 0.00000 0.00033 0.00033 2.05072 R29 1.83980 0.00151 0.00000 0.00467 0.00467 1.84447 A1 2.09415 0.01333 0.00000 0.01657 0.01660 2.11075 A2 1.85658 -0.00326 0.00000 0.00219 0.00219 1.85876 A3 1.79873 -0.00328 0.00000 0.00570 0.00577 1.80450 A4 1.90162 -0.00612 0.00000 -0.00779 -0.00788 1.89374 A5 1.89436 -0.00303 0.00000 -0.02035 -0.02038 1.87398 A6 1.91171 0.00228 0.00000 0.00440 0.00427 1.91598 A7 2.19496 0.02168 0.00000 0.03035 0.03013 2.22509 A8 1.97850 -0.00634 0.00000 0.01024 0.00998 1.98849 A9 2.10810 -0.01530 0.00000 -0.04274 -0.04293 2.06517 A10 2.18374 0.01131 0.00000 0.00390 0.00375 2.18749 A11 2.03024 -0.00966 0.00000 -0.01624 -0.01639 2.01386 A12 2.06920 -0.00165 0.00000 0.01228 0.01218 2.08138 A13 2.09989 0.00000 0.00000 -0.01094 -0.01092 2.08897 A14 2.10952 0.00126 0.00000 0.00678 0.00675 2.11627 A15 2.07374 -0.00126 0.00000 0.00409 0.00406 2.07780 A16 2.10372 0.00051 0.00000 0.00149 0.00149 2.10521 A17 2.08109 -0.00002 0.00000 0.00015 0.00015 2.08124 A18 2.09837 -0.00048 0.00000 -0.00164 -0.00164 2.09673 A19 2.08907 -0.00025 0.00000 0.00374 0.00370 2.09277 A20 2.09689 0.00017 0.00000 -0.00161 -0.00161 2.09527 A21 2.09723 0.00008 0.00000 -0.00211 -0.00211 2.09512 A22 2.09369 -0.00016 0.00000 -0.00243 -0.00245 2.09124 A23 2.09850 -0.00006 0.00000 0.00081 0.00082 2.09931 A24 2.09099 0.00022 0.00000 0.00162 0.00163 2.09263 A25 2.11076 0.00155 0.00000 -0.00406 -0.00405 2.10671 A26 2.06666 -0.00130 0.00000 -0.00176 -0.00176 2.06490 A27 2.10576 -0.00025 0.00000 0.00582 0.00581 2.11157 A28 2.09800 0.00087 0.00000 0.00465 0.00463 2.10264 A29 2.10765 -0.00132 0.00000 -0.00772 -0.00774 2.09991 A30 2.07747 0.00044 0.00000 0.00321 0.00317 2.08064 A31 2.10627 -0.00036 0.00000 -0.00216 -0.00218 2.10408 A32 2.08787 0.00012 0.00000 0.00112 0.00112 2.08899 A33 2.08904 0.00024 0.00000 0.00101 0.00101 2.09005 A34 2.09391 0.00000 0.00000 -0.00026 -0.00027 2.09365 A35 2.09137 -0.00007 0.00000 -0.00077 -0.00077 2.09060 A36 2.09787 0.00008 0.00000 0.00106 0.00106 2.09894 A37 2.08856 0.00003 0.00000 -0.00034 -0.00035 2.08821 A38 2.09719 0.00001 0.00000 0.00032 0.00033 2.09752 A39 2.09735 -0.00004 0.00000 -0.00002 -0.00001 2.09734 A40 2.09952 0.00001 0.00000 0.00137 0.00134 2.10086 A41 2.09412 0.00002 0.00000 -0.00057 -0.00057 2.09356 A42 2.08953 -0.00003 0.00000 -0.00082 -0.00082 2.08872 A43 2.10034 -0.00012 0.00000 -0.00217 -0.00223 2.09811 A44 2.07817 -0.00010 0.00000 -0.00061 -0.00064 2.07753 A45 2.10462 0.00022 0.00000 0.00294 0.00291 2.10753 A46 1.82808 -0.00164 0.00001 -0.03499 -0.03499 1.79309 D1 0.30095 0.00206 -0.00005 0.12703 0.12721 0.42817 D2 -2.90174 0.00225 0.00000 0.08482 0.08459 -2.81716 D3 2.46664 0.00067 -0.00005 0.13063 0.13084 2.59748 D4 -0.73606 0.00086 0.00000 0.08842 0.08822 -0.64784 D5 -1.80581 0.00051 -0.00005 0.13886 0.13902 -1.66679 D6 1.27468 0.00069 0.00000 0.09665 0.09639 1.37107 D7 -1.67311 -0.00191 0.00000 -0.15077 -0.15074 -1.82385 D8 1.48038 -0.00113 0.00000 -0.16454 -0.16449 1.31589 D9 2.46610 -0.00223 0.00001 -0.15968 -0.15961 2.30648 D10 -0.66360 -0.00145 0.00001 -0.17346 -0.17336 -0.83696 D11 0.38546 0.00031 0.00001 -0.14866 -0.14878 0.23668 D12 -2.74423 0.00109 0.00001 -0.16244 -0.16253 -2.90676 D13 0.69910 -0.00593 0.00001 -0.08399 -0.08395 0.61515 D14 2.97971 0.00437 0.00001 -0.06692 -0.06691 2.91280 D15 -1.23369 -0.00158 0.00001 -0.09361 -0.09364 -1.32732 D16 -0.16430 -0.00060 0.00002 -0.07542 -0.07496 -0.23927 D17 2.97961 -0.00012 0.00002 -0.04483 -0.04455 2.93505 D18 3.04259 -0.00121 -0.00003 -0.03226 -0.03254 3.01005 D19 -0.09668 -0.00074 -0.00003 -0.00166 -0.00213 -0.09881 D20 -3.13061 0.00007 0.00000 0.01451 0.01472 -3.11589 D21 0.00080 -0.00004 0.00000 0.00569 0.00584 0.00664 D22 0.00861 -0.00042 0.00000 -0.01675 -0.01680 -0.00819 D23 3.14003 -0.00054 0.00000 -0.02557 -0.02568 3.11435 D24 3.13726 -0.00007 0.00000 -0.01281 -0.01269 3.12457 D25 -0.00169 -0.00019 0.00000 -0.01569 -0.01559 -0.01728 D26 -0.00217 0.00036 0.00000 0.01569 0.01575 0.01358 D27 -3.14113 0.00024 0.00000 0.01281 0.01285 -3.12827 D28 -0.00947 0.00021 0.00000 0.00664 0.00662 -0.00285 D29 3.13391 0.00008 0.00000 0.00128 0.00124 3.13516 D30 -3.14110 0.00031 0.00000 0.01526 0.01529 -3.12581 D31 0.00229 0.00018 0.00000 0.00990 0.00991 0.01220 D32 0.00369 0.00006 0.00000 0.00508 0.00503 0.00872 D33 -3.13630 -0.00010 0.00000 -0.00361 -0.00363 -3.13993 D34 -3.13971 0.00019 0.00000 0.01049 0.01046 -3.12925 D35 0.00348 0.00003 0.00000 0.00180 0.00180 0.00528 D36 0.00278 -0.00012 0.00000 -0.00614 -0.00615 -0.00338 D37 -3.13940 -0.00013 0.00000 -0.00754 -0.00750 3.13629 D38 -3.14042 0.00004 0.00000 0.00255 0.00251 -3.13791 D39 0.00059 0.00003 0.00000 0.00115 0.00117 0.00176 D40 -0.00351 -0.00009 0.00000 -0.00437 -0.00430 -0.00781 D41 3.13539 0.00003 0.00000 -0.00143 -0.00134 3.13405 D42 3.13866 -0.00008 0.00000 -0.00298 -0.00296 3.13570 D43 -0.00562 0.00004 0.00000 -0.00004 0.00000 -0.00562 D44 3.12739 0.00027 0.00000 -0.02514 -0.02519 3.10220 D45 -0.01066 0.00041 0.00000 -0.01649 -0.01654 -0.02720 D46 -0.02590 -0.00050 0.00000 -0.01168 -0.01167 -0.03757 D47 3.11924 -0.00036 0.00000 -0.00303 -0.00302 3.11622 D48 -3.13062 -0.00023 0.00000 0.03525 0.03520 -3.09542 D49 0.02182 -0.00039 0.00000 0.01888 0.01887 0.04069 D50 0.02273 0.00054 0.00000 0.02163 0.02162 0.04435 D51 -3.10801 0.00037 0.00000 0.00526 0.00528 -3.10273 D52 0.01102 0.00016 0.00000 -0.00334 -0.00337 0.00765 D53 -3.13835 0.00012 0.00000 0.00170 0.00168 -3.13667 D54 -3.13412 0.00002 0.00000 -0.01200 -0.01203 3.13704 D55 -0.00031 -0.00002 0.00000 -0.00696 -0.00697 -0.00728 D56 0.00727 0.00014 0.00000 0.00842 0.00842 0.01569 D57 3.13508 0.00003 0.00000 0.00596 0.00597 3.14105 D58 -3.12651 0.00018 0.00000 0.00337 0.00334 -3.12317 D59 0.00130 0.00007 0.00000 0.00090 0.00089 0.00219 D60 -0.01037 -0.00011 0.00000 0.00151 0.00153 -0.00883 D61 3.12634 -0.00014 0.00000 -0.00446 -0.00445 3.12190 D62 -3.13818 0.00000 0.00000 0.00398 0.00398 -3.13420 D63 -0.00147 -0.00003 0.00000 -0.00200 -0.00200 -0.00346 D64 -0.00478 -0.00023 0.00000 -0.01669 -0.01668 -0.02147 D65 3.12579 -0.00006 0.00000 -0.00009 -0.00009 3.12571 D66 -3.14151 -0.00020 0.00000 -0.01073 -0.01072 3.13095 D67 -0.01093 -0.00003 0.00000 0.00586 0.00587 -0.00506 Item Value Threshold Converged? Maximum Force 0.021683 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.542546 0.001800 NO RMS Displacement 0.115763 0.001200 NO Predicted change in Energy=-2.869483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232434 0.059198 0.046247 2 6 0 0.312523 -0.145934 1.604151 3 6 0 1.505187 -0.005488 2.472057 4 6 0 2.834966 0.072902 2.020697 5 6 0 3.874629 0.173370 2.946744 6 6 0 3.606818 0.200162 4.315552 7 6 0 2.285839 0.115346 4.769900 8 6 0 1.246468 0.008859 3.855161 9 1 0 0.215209 -0.065116 4.186935 10 1 0 2.070669 0.130679 5.834794 11 1 0 4.423238 0.280151 5.028339 12 1 0 4.899446 0.227404 2.590376 13 1 0 3.071969 0.039468 0.968319 14 8 0 -0.776278 -0.343563 2.137335 15 6 0 1.455911 -0.100752 -0.820663 16 6 0 2.112846 1.024122 -1.337235 17 6 0 3.271600 0.880349 -2.100438 18 6 0 3.780473 -0.393627 -2.362550 19 6 0 3.112452 -1.519068 -1.872586 20 6 0 1.949563 -1.375145 -1.116648 21 1 0 1.417750 -2.245249 -0.745509 22 1 0 3.493852 -2.513480 -2.089068 23 1 0 4.682671 -0.509842 -2.957130 24 1 0 3.773544 1.761643 -2.491057 25 1 0 1.721727 2.018403 -1.131509 26 8 0 -0.769117 -0.821798 -0.423935 27 1 0 -1.421553 -0.812945 0.301959 28 1 0 -0.111491 1.107129 -0.057183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573391 0.000000 3 C 2.740190 1.481699 0.000000 4 C 3.266775 2.565954 1.406480 0.000000 5 C 4.657414 3.820093 2.423133 1.395907 0.000000 6 C 5.443648 4.280637 2.803144 2.424522 1.395018 7 C 5.150973 3.739546 2.429835 2.803829 2.418992 8 C 3.941906 2.441978 1.407166 2.427485 2.785591 9 H 4.142590 2.585880 2.146720 3.402171 3.871216 10 H 6.073837 4.589764 3.412669 3.890350 3.405426 11 H 6.514054 5.366991 3.889883 3.407561 2.155322 12 H 5.318072 4.706578 3.404296 2.147203 1.086355 13 H 2.985559 2.837815 2.172109 1.079253 2.139242 14 O 2.356346 1.228345 2.330540 3.637050 4.749032 15 C 1.507983 2.681249 3.294466 3.163111 4.485386 16 C 2.526074 3.641695 3.992500 3.563985 4.709579 17 C 3.810390 4.851120 4.981229 4.222130 5.132009 18 C 4.312300 5.274726 5.357332 4.508268 5.340314 19 C 3.803597 4.670417 4.873413 4.215331 5.164417 20 C 2.521547 3.404938 3.866812 3.567032 4.755516 21 H 2.709673 3.339094 3.921340 3.877399 5.051604 22 H 4.670662 5.419039 5.572134 4.900374 5.720450 23 H 5.398952 6.327393 6.310852 5.341570 5.997953 24 H 4.677145 5.691066 5.735913 4.908024 5.665907 25 H 2.728294 3.762186 4.138685 3.867904 4.967020 26 O 1.414331 2.395803 3.771684 4.445912 5.823763 27 H 1.887246 2.268838 3.731906 4.675120 6.001437 28 H 1.107764 2.123673 3.201347 3.750843 5.077858 6 7 8 9 10 6 C 0.000000 7 C 1.399504 0.000000 8 C 2.412428 1.388661 0.000000 9 H 3.404399 2.158685 1.085837 0.000000 10 H 2.161638 1.086523 2.147812 2.489279 0.000000 11 H 1.086741 2.159266 3.397325 4.305192 2.491444 12 H 2.155890 3.404971 3.871911 4.957484 4.305529 13 H 3.393502 3.882753 3.415735 4.304823 4.969255 14 O 4.924612 4.064180 2.677056 2.293783 4.690546 15 C 5.576526 5.655958 4.681795 5.159132 6.687794 16 C 5.904648 6.176803 5.361189 5.941710 7.227587 17 C 6.460647 6.982729 6.350576 7.054537 8.060530 18 C 6.706697 7.305123 6.726299 7.464234 8.390159 19 C 6.441521 6.890371 6.214784 6.872102 7.950514 20 C 5.893800 6.081619 5.208521 5.731680 7.113699 21 H 6.032113 6.061825 5.126061 5.525223 7.026502 22 H 6.956706 7.444156 6.837162 7.492143 8.473760 23 H 7.386032 8.114349 7.647473 8.437634 9.194061 24 H 6.985410 7.592434 7.052152 7.784239 8.653301 25 H 6.044009 6.226273 5.397316 5.907326 7.225970 26 O 6.531152 6.098108 4.802420 4.775101 6.938537 27 H 6.513051 5.879538 4.518732 4.281504 6.610469 28 H 5.811129 5.480105 4.284470 4.415136 6.358512 11 12 13 14 15 11 H 0.000000 12 H 2.484597 0.000000 13 H 4.285746 2.450727 0.000000 14 O 5.981797 5.722333 4.040089 0.000000 15 C 6.569698 4.858065 2.414903 3.713674 0.000000 16 C 6.812631 4.881191 2.684221 4.721254 1.401340 17 C 7.246101 5.007989 3.188135 5.986819 2.428397 18 C 7.449320 5.115589 3.432818 6.404331 2.804778 19 C 7.251077 5.114835 3.240589 5.708196 2.421217 20 C 6.827880 5.001200 2.758263 4.368384 1.398348 21 H 6.981972 5.418888 3.300543 4.091571 2.146153 22 H 7.702312 5.602261 4.005389 6.387881 3.403426 23 H 8.028644 5.600477 4.278464 7.468691 3.891507 24 H 7.691439 5.426095 3.927515 6.823106 3.410301 25 H 6.947188 5.211334 3.185689 4.743865 2.158264 26 O 7.609346 6.505344 4.175416 2.605545 2.372352 27 H 7.595730 6.802515 4.621946 2.001325 3.169748 28 H 6.863687 5.735240 3.510836 2.713367 2.120997 16 17 18 19 20 16 C 0.000000 17 C 1.394941 0.000000 18 C 2.417077 1.396663 0.000000 19 C 2.784534 2.415460 1.397475 0.000000 20 C 2.414913 2.793363 2.422371 1.394441 0.000000 21 H 3.394420 3.878396 3.409661 2.160939 1.085196 22 H 3.871312 3.401117 2.156553 1.086823 2.150868 23 H 3.403103 2.158165 1.086735 2.158787 3.406758 24 H 2.152477 1.086834 2.159108 3.403324 3.880122 25 H 1.088068 2.153160 3.401733 3.872598 3.401221 26 O 3.542210 4.694184 4.963903 4.201352 2.859592 27 H 4.307406 5.537548 5.859737 5.077840 3.700397 28 H 2.567703 3.958740 4.765959 4.537225 3.395894 21 22 23 24 25 21 H 0.000000 22 H 2.487428 0.000000 23 H 4.308435 2.486239 0.000000 24 H 4.965066 4.303080 2.490659 0.000000 25 H 4.291868 4.959366 4.300245 2.474722 0.000000 26 O 2.629070 4.879279 6.019667 5.619869 3.843398 27 H 3.348182 5.724512 6.926405 6.435718 4.466718 28 H 3.748441 5.498714 5.831661 4.630942 2.311987 26 27 28 26 O 0.000000 27 H 0.976050 0.000000 28 H 2.070686 2.352005 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 0.705484 1.613636 0.429855 2 6 0 -0.827155 1.467791 0.105351 3 6 0 -1.623431 0.219253 0.055033 4 6 0 -1.093109 -1.083043 0.023899 5 6 0 -1.954552 -2.178673 -0.053987 6 6 0 -3.336621 -1.994169 -0.097817 7 6 0 -3.868926 -0.700064 -0.074208 8 6 0 -3.018329 0.395295 -0.003139 9 1 0 -3.410552 1.407743 0.009252 10 1 0 -4.944216 -0.549149 -0.113045 11 1 0 -3.998810 -2.853835 -0.156852 12 1 0 -1.536949 -3.181116 -0.083691 13 1 0 -0.027682 -1.254335 0.041559 14 8 0 -1.415541 2.539496 -0.013315 15 6 0 1.658346 0.466937 0.203693 16 6 0 2.141425 -0.279780 1.286653 17 6 0 2.985773 -1.369977 1.075927 18 6 0 3.363264 -1.718982 -0.222674 19 6 0 2.906002 -0.959680 -1.303094 20 6 0 2.068610 0.135019 -1.091255 21 1 0 1.721728 0.737722 -1.924365 22 1 0 3.211471 -1.215737 -2.314187 23 1 0 4.021303 -2.567309 -0.390958 24 1 0 3.349386 -1.943168 1.924719 25 1 0 1.846045 -0.013451 2.299427 26 8 0 1.166671 2.731727 -0.303295 27 1 0 0.401078 3.336604 -0.277543 28 1 0 0.717479 1.844879 1.513148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8110433 0.4010554 0.2982470 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.8449056508 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= 4.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.005455 -0.008060 0.001523 Ang= 1.13 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) = -691.146113460 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0094 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 -0.000806460 0.000455545 -0.000695053 2 6 -0.003556330 0.005260155 -0.001860104 3 6 0.004779922 -0.000311778 -0.001353640 4 6 -0.000287476 0.000218523 0.004050816 5 6 0.000416545 0.000237979 -0.000617280 6 6 -0.000539290 -0.000335841 0.000106139 7 6 0.000931404 0.000222216 -0.000253247 8 6 0.001282796 0.000755110 0.003301425 9 1 0.001569517 0.000182994 -0.000486072 10 1 0.000260052 0.000043489 0.000054069 11 1 0.000141614 0.000067209 0.000004555 12 1 0.000222587 0.000098850 0.000292882 13 1 -0.000601591 0.000465982 -0.000895869 14 8 -0.003360330 -0.004008447 -0.006460975 15 6 0.001883180 0.001246670 0.001671434 16 6 -0.000584369 -0.001096598 0.001268658 17 6 0.000839030 -0.000607481 -0.000423865 18 6 -0.000567823 0.000631979 -0.000035105 19 6 -0.000625368 -0.001065443 -0.001144567 20 6 0.001938464 -0.000730946 -0.000068936 21 1 0.000072380 -0.000458181 -0.000054546 22 1 0.000113733 -0.000065125 -0.000005210 23 1 0.000070754 -0.000005459 0.000168295 24 1 0.000039083 -0.000127389 -0.000159167 25 1 -0.000198093 -0.000335735 0.000080466 26 8 -0.001858193 0.002264719 0.000750836 27 1 -0.002844120 -0.003306044 0.000324554 28 1 0.001268381 0.000303050 0.002439509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006460975 RMS 0.001660341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010020932 RMS 0.001834096 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.70D-03 DEPred=-2.87D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 4.2426D-01 1.5751D+00 Trust test= 5.93D-01 RLast= 5.25D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00676 0.01001 0.01185 0.01569 Eigenvalues --- 0.01675 0.02004 0.02078 0.02108 0.02116 Eigenvalues --- 0.02125 0.02131 0.02134 0.02137 0.02141 Eigenvalues --- 0.02146 0.02146 0.02148 0.02149 0.02151 Eigenvalues --- 0.02155 0.02169 0.03163 0.04817 0.06239 Eigenvalues --- 0.09271 0.14880 0.15977 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16058 0.19769 0.21239 0.21874 Eigenvalues --- 0.21993 0.22000 0.22003 0.22447 0.23476 Eigenvalues --- 0.24513 0.24976 0.26344 0.27741 0.31446 Eigenvalues --- 0.33364 0.34790 0.35024 0.35168 0.35173 Eigenvalues --- 0.35183 0.35190 0.35208 0.35216 0.35239 Eigenvalues --- 0.35423 0.36493 0.40390 0.41463 0.41976 Eigenvalues --- 0.41989 0.42447 0.45225 0.45494 0.46030 Eigenvalues --- 0.46236 0.46267 0.46558 0.46589 0.46894 Eigenvalues --- 0.53192 0.95001 1.68996 RFO step: Lambda=-2.70720545D-03 EMin= 2.16980575D-03 Quartic linear search produced a step of -0.19436. Iteration 1 RMS(Cart)= 0.13717873 RMS(Int)= 0.00622733 Iteration 2 RMS(Cart)= 0.01673748 RMS(Int)= 0.00005682 Iteration 3 RMS(Cart)= 0.00010466 RMS(Int)= 0.00003011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97328 -0.00439 -0.00556 0.00733 0.00177 2.97505 R2 2.84967 0.00194 0.00174 -0.00217 -0.00043 2.84924 R3 2.67270 0.00362 0.00330 0.00133 0.00464 2.67733 R4 2.09337 -0.00033 -0.00174 0.00368 0.00194 2.09531 R5 2.80001 0.00921 0.00893 0.00033 0.00926 2.80927 R6 2.32124 0.00082 -0.00161 0.00219 0.00058 2.32182 R7 2.65786 -0.00051 -0.00071 0.00188 0.00117 2.65903 R8 2.65916 0.00290 0.00135 -0.00067 0.00068 2.65984 R9 2.63788 -0.00003 -0.00018 0.00073 0.00055 2.63843 R10 2.03949 0.00073 0.00135 -0.00431 -0.00296 2.03653 R11 2.63620 -0.00088 -0.00002 -0.00211 -0.00212 2.63408 R12 2.05291 0.00012 0.00000 0.00027 0.00027 2.05318 R13 2.64468 -0.00100 -0.00032 -0.00166 -0.00197 2.64271 R14 2.05364 0.00011 0.00009 -0.00011 -0.00003 2.05362 R15 2.62419 0.00085 0.00025 0.00113 0.00138 2.62557 R16 2.05323 0.00000 0.00006 -0.00021 -0.00015 2.05308 R17 2.05193 -0.00165 -0.00077 -0.00058 -0.00134 2.05059 R18 2.64815 -0.00165 -0.00092 -0.00084 -0.00176 2.64639 R19 2.64249 0.00253 0.00115 0.00076 0.00191 2.64441 R20 2.63606 0.00105 0.00057 -0.00011 0.00047 2.63652 R21 2.05615 -0.00022 -0.00005 -0.00025 -0.00029 2.05586 R22 2.63931 -0.00040 -0.00062 0.00111 0.00049 2.63980 R23 2.05382 -0.00003 -0.00004 0.00008 0.00004 2.05386 R24 2.64084 -0.00010 0.00026 -0.00114 -0.00089 2.63996 R25 2.05363 -0.00003 0.00002 -0.00008 -0.00006 2.05357 R26 2.63511 -0.00016 -0.00018 0.00009 -0.00009 2.63502 R27 2.05380 0.00010 0.00003 0.00009 0.00012 2.05392 R28 2.05072 0.00031 -0.00006 0.00068 0.00061 2.05134 R29 1.84447 0.00211 -0.00091 0.00420 0.00330 1.84776 A1 2.11075 -0.00216 -0.00323 -0.01244 -0.01570 2.09505 A2 1.85876 0.00140 -0.00042 0.00774 0.00719 1.86596 A3 1.80450 -0.00172 -0.00112 0.00413 0.00294 1.80745 A4 1.89374 0.00015 0.00153 -0.00899 -0.00746 1.88628 A5 1.87398 0.00229 0.00396 -0.00093 0.00306 1.87703 A6 1.91598 0.00007 -0.00083 0.01382 0.01299 1.92896 A7 2.22509 -0.00366 -0.00586 -0.00322 -0.00918 2.21592 A8 1.98849 -0.00626 -0.00194 0.01080 0.00876 1.99725 A9 2.06517 0.01002 0.00834 -0.00548 0.00276 2.06793 A10 2.18749 -0.00282 -0.00073 -0.00011 -0.00083 2.18666 A11 2.01386 0.00615 0.00318 0.00482 0.00802 2.02187 A12 2.08138 -0.00332 -0.00237 -0.00464 -0.00700 2.07439 A13 2.08897 0.00266 0.00212 0.00404 0.00616 2.09513 A14 2.11627 -0.00209 -0.00131 -0.00347 -0.00478 2.11149 A15 2.07780 -0.00057 -0.00079 -0.00052 -0.00131 2.07649 A16 2.10521 -0.00027 -0.00029 -0.00207 -0.00236 2.10285 A17 2.08124 0.00050 -0.00003 0.00424 0.00422 2.08545 A18 2.09673 -0.00023 0.00032 -0.00218 -0.00186 2.09487 A19 2.09277 -0.00036 -0.00072 0.00042 -0.00030 2.09247 A20 2.09527 0.00009 0.00031 -0.00054 -0.00022 2.09505 A21 2.09512 0.00028 0.00041 0.00013 0.00054 2.09566 A22 2.09124 0.00053 0.00048 0.00073 0.00121 2.09245 A23 2.09931 -0.00054 -0.00016 -0.00247 -0.00263 2.09669 A24 2.09263 0.00001 -0.00032 0.00173 0.00142 2.09404 A25 2.10671 0.00076 0.00079 0.00154 0.00233 2.10904 A26 2.06490 -0.00036 0.00034 -0.00464 -0.00429 2.06061 A27 2.11157 -0.00040 -0.00113 0.00310 0.00197 2.11354 A28 2.10264 0.00074 -0.00090 0.00391 0.00302 2.10565 A29 2.09991 -0.00001 0.00150 -0.00452 -0.00301 2.09690 A30 2.08064 -0.00073 -0.00062 0.00061 -0.00001 2.08063 A31 2.10408 0.00012 0.00042 -0.00126 -0.00084 2.10324 A32 2.08899 -0.00039 -0.00022 -0.00083 -0.00105 2.08794 A33 2.09005 0.00028 -0.00020 0.00214 0.00194 2.09199 A34 2.09365 0.00036 0.00005 0.00065 0.00070 2.09434 A35 2.09060 -0.00001 0.00015 -0.00008 0.00006 2.09066 A36 2.09894 -0.00036 -0.00021 -0.00057 -0.00078 2.09815 A37 2.08821 0.00024 0.00007 0.00078 0.00085 2.08905 A38 2.09752 -0.00010 -0.00006 -0.00017 -0.00024 2.09728 A39 2.09734 -0.00014 0.00000 -0.00056 -0.00056 2.09678 A40 2.10086 -0.00065 -0.00026 -0.00150 -0.00177 2.09909 A41 2.09356 0.00026 0.00011 0.00066 0.00077 2.09432 A42 2.08872 0.00039 0.00016 0.00088 0.00104 2.08976 A43 2.09811 0.00068 0.00043 0.00101 0.00143 2.09954 A44 2.07753 0.00001 0.00012 0.00045 0.00057 2.07810 A45 2.10753 -0.00069 -0.00057 -0.00143 -0.00200 2.10553 A46 1.79309 0.00661 0.00680 0.02493 0.03173 1.82482 D1 0.42817 0.00110 -0.02472 0.21827 0.19350 0.62167 D2 -2.81716 0.00286 -0.01644 0.24247 0.22610 -2.59105 D3 2.59748 0.00096 -0.02543 0.20336 0.17784 2.77532 D4 -0.64784 0.00272 -0.01715 0.22756 0.21044 -0.43740 D5 -1.66679 0.00085 -0.02702 0.22381 0.19675 -1.47004 D6 1.37107 0.00261 -0.01873 0.24801 0.22935 1.60042 D7 -1.82385 0.00082 0.02930 -0.08901 -0.05966 -1.88352 D8 1.31589 0.00121 0.03197 -0.08820 -0.05619 1.25970 D9 2.30648 0.00042 0.03102 -0.08161 -0.05065 2.25584 D10 -0.83696 0.00080 0.03369 -0.08080 -0.04718 -0.88413 D11 0.23668 -0.00102 0.02892 -0.09262 -0.06367 0.17301 D12 -2.90676 -0.00063 0.03159 -0.09181 -0.06020 -2.96696 D13 0.61515 -0.00068 0.01632 -0.07430 -0.05793 0.55722 D14 2.91280 -0.00230 0.01300 -0.09074 -0.07775 2.83505 D15 -1.32732 0.00058 0.01820 -0.08930 -0.07114 -1.39847 D16 -0.23927 0.00104 0.01457 0.00103 0.01551 -0.22375 D17 2.93505 0.00049 0.00866 -0.00096 0.00761 2.94267 D18 3.01005 0.00009 0.00632 -0.02494 -0.01853 2.99152 D19 -0.09881 -0.00045 0.00041 -0.02694 -0.02643 -0.12525 D20 -3.11589 -0.00048 -0.00286 -0.00575 -0.00863 -3.12452 D21 0.00664 -0.00015 -0.00114 -0.00256 -0.00371 0.00293 D22 -0.00819 0.00024 0.00327 -0.00351 -0.00025 -0.00844 D23 3.11435 0.00058 0.00499 -0.00033 0.00467 3.11902 D24 3.12457 0.00022 0.00247 0.00230 0.00475 3.12932 D25 -0.01728 0.00024 0.00303 0.00149 0.00451 -0.01277 D26 0.01358 -0.00028 -0.00306 0.00035 -0.00271 0.01087 D27 -3.12827 -0.00027 -0.00250 -0.00045 -0.00296 -3.13123 D28 -0.00285 -0.00001 -0.00129 0.00503 0.00375 0.00090 D29 3.13516 0.00007 -0.00024 0.00264 0.00241 3.13757 D30 -3.12581 -0.00032 -0.00297 0.00195 -0.00102 -3.12683 D31 0.01220 -0.00024 -0.00193 -0.00043 -0.00236 0.00983 D32 0.00872 -0.00017 -0.00098 -0.00332 -0.00429 0.00443 D33 -3.13993 0.00003 0.00071 -0.00232 -0.00160 -3.14154 D34 -3.12925 -0.00025 -0.00203 -0.00093 -0.00295 -3.13221 D35 0.00528 -0.00005 -0.00035 0.00008 -0.00027 0.00501 D36 -0.00338 0.00014 0.00120 0.00011 0.00131 -0.00206 D37 3.13629 0.00016 0.00146 0.00074 0.00220 3.13849 D38 -3.13791 -0.00007 -0.00049 -0.00089 -0.00137 -3.13928 D39 0.00176 -0.00004 -0.00023 -0.00026 -0.00049 0.00127 D40 -0.00781 0.00008 0.00084 0.00131 0.00214 -0.00566 D41 3.13405 0.00006 0.00026 0.00215 0.00239 3.13644 D42 3.13570 0.00005 0.00058 0.00069 0.00127 3.13697 D43 -0.00562 0.00003 0.00000 0.00152 0.00152 -0.00411 D44 3.10220 0.00066 0.00490 0.00590 0.01080 3.11300 D45 -0.02720 0.00039 0.00321 0.00140 0.00463 -0.02256 D46 -0.03757 0.00027 0.00227 0.00511 0.00737 -0.03020 D47 3.11622 0.00001 0.00059 0.00061 0.00120 3.11742 D48 -3.09542 -0.00091 -0.00684 -0.00957 -0.01641 -3.11183 D49 0.04069 -0.00037 -0.00367 -0.00204 -0.00570 0.03499 D50 0.04435 -0.00052 -0.00420 -0.00878 -0.01298 0.03137 D51 -3.10273 0.00001 -0.00103 -0.00125 -0.00228 -3.10500 D52 0.00765 0.00009 0.00066 0.00038 0.00104 0.00869 D53 -3.13667 -0.00012 -0.00033 -0.00371 -0.00404 -3.14070 D54 3.13704 0.00036 0.00234 0.00485 0.00720 -3.13895 D55 -0.00728 0.00014 0.00136 0.00076 0.00212 -0.00516 D56 0.01569 -0.00014 -0.00164 -0.00216 -0.00380 0.01189 D57 3.14105 -0.00005 -0.00116 0.00137 0.00021 3.14126 D58 -3.12317 0.00007 -0.00065 0.00195 0.00130 -3.12187 D59 0.00219 0.00016 -0.00017 0.00548 0.00531 0.00750 D60 -0.00883 -0.00012 -0.00030 -0.00156 -0.00186 -0.01070 D61 3.12190 0.00008 0.00086 0.00293 0.00379 3.12569 D62 -3.13420 -0.00020 -0.00077 -0.00510 -0.00588 -3.14007 D63 -0.00346 -0.00001 0.00039 -0.00061 -0.00022 -0.00369 D64 -0.02147 0.00046 0.00324 0.00711 0.01035 -0.01111 D65 3.12571 -0.00009 0.00002 -0.00056 -0.00053 3.12517 D66 3.13095 0.00026 0.00208 0.00264 0.00472 3.13567 D67 -0.00506 -0.00029 -0.00114 -0.00503 -0.00617 -0.01123 Item Value Threshold Converged? Maximum Force 0.010021 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.722475 0.001800 NO RMS Displacement 0.146938 0.001200 NO Predicted change in Energy=-1.986666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263523 0.114885 0.054617 2 6 0 0.344145 -0.204632 1.594069 3 6 0 1.515674 -0.007563 2.487751 4 6 0 2.828887 0.260409 2.059280 5 6 0 3.853684 0.406664 2.996172 6 6 0 3.587766 0.288177 4.359328 7 6 0 2.286985 0.015616 4.794495 8 6 0 1.263558 -0.133729 3.866753 9 1 0 0.248154 -0.350136 4.182379 10 1 0 2.075856 -0.080404 5.855892 11 1 0 4.390918 0.403421 5.082267 12 1 0 4.865098 0.609721 2.655164 13 1 0 3.064303 0.343184 1.010882 14 8 0 -0.712331 -0.589702 2.089212 15 6 0 1.469872 -0.097690 -0.824508 16 6 0 2.186855 0.994380 -1.328953 17 6 0 3.322614 0.794243 -2.114159 18 6 0 3.746528 -0.503232 -2.411227 19 6 0 3.020295 -1.595606 -1.930674 20 6 0 1.884455 -1.394686 -1.147199 21 1 0 1.307025 -2.238790 -0.783309 22 1 0 3.337252 -2.607045 -2.171201 23 1 0 4.630598 -0.662279 -3.022816 24 1 0 3.870701 1.650291 -2.498909 25 1 0 1.857258 2.005795 -1.101002 26 8 0 -0.804152 -0.654224 -0.470567 27 1 0 -1.447410 -0.715033 0.263328 28 1 0 0.015228 1.195140 0.025988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574327 0.000000 3 C 2.739164 1.486601 0.000000 4 C 3.258979 2.570336 1.407098 0.000000 5 C 4.650499 3.828373 2.428243 1.396197 0.000000 6 C 5.441614 4.290757 2.807815 2.422166 1.393896 7 C 5.154677 3.750448 2.432391 2.799104 2.416905 8 C 3.948957 2.452640 1.407525 2.423337 2.785442 9 H 4.153902 2.594173 2.143765 3.397131 3.870359 10 H 6.080911 4.601890 3.415184 3.885547 3.402339 11 H 6.511214 5.377139 3.894541 3.405708 2.154165 12 H 5.308691 4.714669 3.409943 2.150175 1.086498 13 H 2.968322 2.835396 2.168506 1.077687 2.137411 14 O 2.363961 1.228653 2.337034 3.641952 4.760653 15 C 1.507755 2.669871 3.313801 3.208019 4.531504 16 C 2.527248 3.657495 4.002699 3.525767 4.672304 17 C 3.810926 4.860039 5.008543 4.236312 5.152450 18 C 4.312050 5.263816 5.405773 4.627163 5.484465 19 C 3.803545 4.639008 4.930339 4.404674 5.383069 20 C 2.520037 3.362043 3.908065 3.729986 4.928514 21 H 2.707546 3.273662 3.965065 4.079506 5.269570 22 H 4.670222 5.376573 5.637490 5.135922 6.004239 23 H 5.398697 6.316545 6.363785 5.470394 6.162341 24 H 4.678643 5.712250 5.758594 4.877933 5.634075 25 H 2.729650 3.799857 4.129097 3.738692 4.830090 26 O 1.416784 2.404879 3.814631 4.520581 5.902474 27 H 1.913012 2.289334 3.772060 4.739583 6.068627 28 H 1.108792 2.127540 3.123798 3.595090 4.917055 6 7 8 9 10 6 C 0.000000 7 C 1.398460 0.000000 8 C 2.413002 1.389392 0.000000 9 H 3.404668 2.159929 1.085126 0.000000 10 H 2.159034 1.086443 2.149266 2.492768 0.000000 11 H 1.086727 2.158643 3.397997 4.305826 2.488392 12 H 2.153867 3.402406 3.871919 4.956802 4.301256 13 H 3.389561 3.876500 3.409711 4.297649 4.962920 14 O 4.941147 4.084221 2.696609 2.315442 4.713942 15 C 5.613067 5.679234 4.695934 5.159965 6.707850 16 C 5.900662 6.201985 5.396338 5.995087 7.265637 17 C 6.498649 7.029103 6.393133 7.099881 8.114255 18 C 6.818500 7.370339 6.761265 7.465768 8.444832 19 C 6.590507 6.954256 6.231643 6.826813 7.988642 20 C 6.004593 6.120025 5.207230 5.672122 7.127921 21 H 6.167176 6.095454 5.104533 5.417221 7.023441 22 H 7.147928 7.516803 6.846488 7.416478 8.509363 23 H 7.515777 8.189164 7.686513 8.439081 9.257253 24 H 6.997915 7.640291 7.106446 7.859018 8.718914 25 H 5.979973 6.237176 5.441382 6.004478 7.266250 26 O 6.595828 6.142043 4.833083 4.780139 6.974798 27 H 6.567849 5.917011 4.546640 4.285679 6.640250 28 H 5.688888 5.412099 4.251553 4.440464 6.313556 11 12 13 14 15 11 H 0.000000 12 H 2.481580 0.000000 13 H 4.282489 2.453073 0.000000 14 O 5.998985 5.732943 4.036836 0.000000 15 C 6.608601 4.912851 2.470878 3.673398 0.000000 16 C 6.805209 4.816028 2.582402 4.753783 1.400410 17 C 7.285779 5.015950 3.167975 5.988691 2.427220 18 C 7.575600 5.306428 3.590638 6.335839 2.804515 19 C 7.419977 5.412640 3.523294 5.577081 2.423050 20 C 6.951388 5.230664 3.011569 4.226778 1.399359 21 H 7.134189 5.709378 3.601908 3.879262 2.147679 22 H 7.923757 5.997974 4.347874 6.214493 3.405518 23 H 8.178358 5.823437 4.442404 7.394931 3.891210 24 H 7.700620 5.351268 3.831114 6.860948 3.409258 25 H 6.871671 5.010480 2.946403 4.849419 2.156657 26 O 7.677326 6.596071 4.260805 2.562239 2.367739 27 H 7.652397 6.879215 4.694062 1.972283 3.174119 28 H 6.733457 5.547659 3.315524 2.823455 2.123850 16 17 18 19 20 16 C 0.000000 17 C 1.395189 0.000000 18 C 2.418003 1.396923 0.000000 19 C 2.786525 2.415873 1.397006 0.000000 20 C 2.414978 2.791903 2.420696 1.394394 0.000000 21 H 3.394881 3.877248 3.407851 2.159959 1.085520 22 H 3.873378 3.401798 2.156652 1.086887 2.151515 23 H 3.403759 2.158226 1.086701 2.157997 3.405240 24 H 2.152755 1.086854 2.158882 3.403224 3.878682 25 H 1.087913 2.154440 3.403123 3.874416 3.400903 26 O 3.521484 4.672221 4.949509 4.200536 2.869620 27 H 4.320339 5.539267 5.845946 5.054646 3.681418 28 H 2.567515 3.959766 4.769389 4.543920 3.402583 21 22 23 24 25 21 H 0.000000 22 H 2.486700 0.000000 23 H 4.306613 2.485982 0.000000 24 H 4.963937 4.303124 2.489961 0.000000 25 H 4.291875 4.961250 4.301558 2.476787 0.000000 26 O 2.658143 4.884351 6.004211 5.592782 3.815266 27 H 3.317258 5.692067 6.909682 6.442593 4.492787 28 H 3.757070 5.506368 5.834968 4.631083 2.306587 26 27 28 26 O 0.000000 27 H 0.977794 0.000000 28 H 2.082810 2.417519 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 0.714701 1.544378 0.552382 2 6 0 -0.791964 1.454447 0.104746 3 6 0 -1.639669 0.234070 0.059378 4 6 0 -1.168470 -1.087397 0.167189 5 6 0 -2.062672 -2.156855 0.089554 6 6 0 -3.425015 -1.927478 -0.095790 7 6 0 -3.901950 -0.617869 -0.210452 8 6 0 -3.016575 0.450351 -0.136781 9 1 0 -3.364635 1.474086 -0.227993 10 1 0 -4.962641 -0.434682 -0.357888 11 1 0 -4.114585 -2.765301 -0.155133 12 1 0 -1.688557 -3.173722 0.170166 13 1 0 -0.118597 -1.293111 0.297024 14 8 0 -1.308685 2.537030 -0.160966 15 6 0 1.664333 0.416510 0.237043 16 6 0 2.122852 -0.434876 1.249985 17 6 0 2.974602 -1.498333 0.949764 18 6 0 3.384704 -1.714095 -0.368058 19 6 0 2.949560 -0.852631 -1.378086 20 6 0 2.099475 0.210856 -1.076944 21 1 0 1.769857 0.892870 -1.854480 22 1 0 3.277515 -1.007148 -2.402729 23 1 0 4.048324 -2.541390 -0.604935 24 1 0 3.322715 -2.152337 1.744966 25 1 0 1.806816 -0.267393 2.277422 26 8 0 1.241608 2.733026 -0.010434 27 1 0 0.483684 3.350306 -0.034874 28 1 0 0.653249 1.630913 1.656083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8171435 0.3938187 0.2952992 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.8093629972 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.017121 0.002029 0.008752 Ang= -2.22 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) = -691.148484672 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.005304025 -0.000194560 0.001745079 2 6 -0.003498541 -0.003142702 -0.002118185 3 6 0.004869721 0.001823475 -0.001017032 4 6 -0.001253379 0.000136689 0.003737952 5 6 -0.000184120 -0.000017854 -0.001198090 6 6 -0.000117645 -0.000166505 0.000678618 7 6 0.000143613 0.000085022 -0.000159266 8 6 0.000221604 0.000401809 0.002001411 9 1 0.000964465 0.000208370 0.000208570 10 1 -0.000109702 -0.000011268 0.000029639 11 1 0.000079829 0.000050497 0.000095275 12 1 -0.000061680 0.000004078 -0.000140528 13 1 -0.000218136 0.000485309 -0.002723799 14 8 -0.001267516 0.000364682 -0.004594840 15 6 0.003328825 -0.000395831 0.002174878 16 6 -0.000631940 -0.001026671 0.000164410 17 6 0.000879065 -0.000670051 -0.000821887 18 6 -0.000284486 0.000997662 -0.000029638 19 6 -0.000585143 -0.000549495 -0.000332149 20 6 0.001277617 -0.000454762 0.000067913 21 1 0.000011750 -0.000253208 -0.000108524 22 1 0.000035218 0.000011193 0.000042982 23 1 0.000006570 0.000068122 -0.000005439 24 1 0.000075426 -0.000094185 -0.000056761 25 1 -0.000114533 -0.000103620 -0.000005205 26 8 0.000087597 0.004925926 0.000179918 27 1 0.001303312 -0.002115912 0.000890257 28 1 0.000346233 -0.000366211 0.001294440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304025 RMS 0.001526242 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 0.008541880 RMS 0.001423274 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.37D-03 DEPred=-1.99D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 7.1352D-01 1.6272D+00 Trust test= 1.19D+00 RLast= 5.42D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00674 0.00986 0.01349 0.01561 Eigenvalues --- 0.01709 0.02024 0.02082 0.02097 0.02112 Eigenvalues --- 0.02125 0.02131 0.02134 0.02137 0.02139 Eigenvalues --- 0.02144 0.02146 0.02148 0.02149 0.02155 Eigenvalues --- 0.02169 0.02173 0.03597 0.04958 0.06332 Eigenvalues --- 0.08775 0.15922 0.15958 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16768 0.19608 0.21151 0.21743 Eigenvalues --- 0.21884 0.22000 0.22008 0.22087 0.22458 Eigenvalues --- 0.23551 0.24612 0.25030 0.27093 0.28986 Eigenvalues --- 0.31674 0.33385 0.35023 0.35171 0.35173 Eigenvalues --- 0.35184 0.35200 0.35206 0.35216 0.35238 Eigenvalues --- 0.35380 0.35424 0.41200 0.41764 0.41985 Eigenvalues --- 0.42002 0.43093 0.45105 0.45501 0.45878 Eigenvalues --- 0.46046 0.46280 0.46463 0.46564 0.46988 Eigenvalues --- 0.53411 0.95282 1.69594 RFO step: Lambda=-3.30492674D-03 EMin= 1.45264784D-03 Quartic linear search produced a step of 1.03579. Iteration 1 RMS(Cart)= 0.14854250 RMS(Int)= 0.02652293 Iteration 2 RMS(Cart)= 0.11184853 RMS(Int)= 0.00224447 Iteration 3 RMS(Cart)= 0.00521669 RMS(Int)= 0.00017394 Iteration 4 RMS(Cart)= 0.00001000 RMS(Int)= 0.00017389 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97505 -0.00516 0.00183 -0.01967 -0.01783 2.95721 R2 2.84924 0.00291 -0.00045 0.01306 0.01262 2.86186 R3 2.67733 -0.00297 0.00480 -0.01763 -0.01282 2.66451 R4 2.09531 -0.00047 0.00201 -0.00067 0.00134 2.09665 R5 2.80927 0.00473 0.00960 0.01084 0.02044 2.82971 R6 2.32182 -0.00088 0.00060 0.00096 0.00157 2.32338 R7 2.65903 -0.00163 0.00121 -0.00507 -0.00384 2.65519 R8 2.65984 0.00195 0.00070 0.00551 0.00622 2.66606 R9 2.63843 -0.00075 0.00057 -0.00259 -0.00201 2.63641 R10 2.03653 0.00264 -0.00307 0.00916 0.00609 2.04263 R11 2.63408 0.00058 -0.00220 0.00223 0.00002 2.63410 R12 2.05318 -0.00001 0.00028 -0.00010 0.00018 2.05336 R13 2.64271 -0.00005 -0.00204 0.00074 -0.00133 2.64138 R14 2.05362 0.00013 -0.00003 0.00051 0.00048 2.05409 R15 2.62557 0.00009 0.00143 -0.00026 0.00117 2.62674 R16 2.05308 0.00005 -0.00016 0.00020 0.00005 2.05313 R17 2.05059 -0.00088 -0.00139 -0.00264 -0.00403 2.04656 R18 2.64639 -0.00065 -0.00182 -0.00006 -0.00183 2.64456 R19 2.64441 0.00129 0.00198 0.00232 0.00435 2.64876 R20 2.63652 0.00097 0.00048 0.00224 0.00273 2.63925 R21 2.05586 -0.00007 -0.00030 -0.00016 -0.00046 2.05540 R22 2.63980 -0.00089 0.00051 -0.00232 -0.00187 2.63794 R23 2.05386 -0.00002 0.00004 -0.00004 -0.00001 2.05385 R24 2.63996 0.00022 -0.00092 0.00054 -0.00043 2.63953 R25 2.05357 0.00000 -0.00007 -0.00003 -0.00010 2.05347 R26 2.63502 -0.00015 -0.00009 0.00001 -0.00008 2.63494 R27 2.05392 -0.00001 0.00012 -0.00012 0.00001 2.05393 R28 2.05134 0.00016 0.00063 0.00061 0.00125 2.05258 R29 1.84776 -0.00006 0.00341 0.00036 0.00377 1.85154 A1 2.09505 -0.00305 -0.01626 0.00047 -0.01581 2.07924 A2 1.86596 0.00111 0.00745 -0.00346 0.00381 1.86977 A3 1.80745 -0.00058 0.00305 -0.01949 -0.01640 1.79105 A4 1.88628 0.00100 -0.00773 0.00499 -0.00286 1.88342 A5 1.87703 0.00206 0.00316 0.02210 0.02520 1.90223 A6 1.92896 -0.00058 0.01345 -0.00631 0.00703 1.93600 A7 2.21592 -0.00635 -0.00950 -0.01348 -0.02355 2.19236 A8 1.99725 -0.00224 0.00907 -0.02696 -0.01840 1.97885 A9 2.06793 0.00854 0.00285 0.03523 0.03743 2.10536 A10 2.18666 -0.00394 -0.00086 -0.01517 -0.01618 2.17049 A11 2.02187 0.00466 0.00830 0.01731 0.02547 2.04734 A12 2.07439 -0.00070 -0.00725 -0.00172 -0.00904 2.06535 A13 2.09513 0.00112 0.00638 0.00312 0.00952 2.10465 A14 2.11149 -0.00132 -0.00495 -0.00652 -0.01150 2.09999 A15 2.07649 0.00020 -0.00136 0.00344 0.00205 2.07853 A16 2.10285 -0.00011 -0.00245 0.00013 -0.00231 2.10054 A17 2.08545 -0.00010 0.00437 -0.00230 0.00207 2.08752 A18 2.09487 0.00021 -0.00193 0.00218 0.00025 2.09512 A19 2.09247 -0.00029 -0.00031 -0.00167 -0.00202 2.09045 A20 2.09505 0.00016 -0.00023 0.00118 0.00096 2.09601 A21 2.09566 0.00014 0.00056 0.00050 0.00107 2.09673 A22 2.09245 0.00012 0.00125 0.00067 0.00191 2.09436 A23 2.09669 0.00004 -0.00272 0.00117 -0.00154 2.09515 A24 2.09404 -0.00016 0.00147 -0.00185 -0.00037 2.09367 A25 2.10904 -0.00013 0.00241 -0.00045 0.00198 2.11102 A26 2.06061 0.00056 -0.00445 0.00516 0.00070 2.06130 A27 2.11354 -0.00043 0.00204 -0.00470 -0.00268 2.11086 A28 2.10565 0.00086 0.00313 0.00609 0.00876 2.11441 A29 2.09690 -0.00006 -0.00312 -0.00177 -0.00531 2.09159 A30 2.08063 -0.00081 -0.00001 -0.00438 -0.00457 2.07606 A31 2.10324 0.00042 -0.00087 0.00271 0.00191 2.10516 A32 2.08794 -0.00033 -0.00109 -0.00213 -0.00332 2.08462 A33 2.09199 -0.00008 0.00201 -0.00052 0.00138 2.09337 A34 2.09434 0.00006 0.00072 -0.00028 0.00044 2.09478 A35 2.09066 0.00011 0.00007 0.00112 0.00116 2.09182 A36 2.09815 -0.00017 -0.00081 -0.00087 -0.00170 2.09645 A37 2.08905 0.00005 0.00088 -0.00044 0.00039 2.08945 A38 2.09728 -0.00009 -0.00025 -0.00042 -0.00065 2.09664 A39 2.09678 0.00004 -0.00058 0.00082 0.00026 2.09704 A40 2.09909 -0.00011 -0.00183 0.00004 -0.00178 2.09731 A41 2.09432 0.00005 0.00079 -0.00002 0.00076 2.09508 A42 2.08976 0.00006 0.00108 -0.00003 0.00104 2.09079 A43 2.09954 0.00040 0.00148 0.00220 0.00372 2.10326 A44 2.07810 0.00002 0.00059 0.00001 0.00045 2.07855 A45 2.10553 -0.00042 -0.00207 -0.00226 -0.00448 2.10105 A46 1.82482 -0.00029 0.03286 -0.02312 0.00974 1.83456 D1 0.62167 0.00120 0.20043 0.15124 0.35135 0.97302 D2 -2.59105 0.00070 0.23420 0.06433 0.29898 -2.29207 D3 2.77532 0.00130 0.18421 0.15536 0.33918 3.11450 D4 -0.43740 0.00079 0.21798 0.06845 0.28681 -0.15059 D5 -1.47004 0.00084 0.20379 0.13778 0.34112 -1.12892 D6 1.60042 0.00033 0.23756 0.05087 0.28875 1.88917 D7 -1.88352 -0.00008 -0.06180 -0.11912 -0.18083 -2.06435 D8 1.25970 0.00037 -0.05821 -0.07305 -0.13107 1.12863 D9 2.25584 -0.00019 -0.05246 -0.11918 -0.17172 2.08412 D10 -0.88413 0.00025 -0.04887 -0.07311 -0.12195 -1.00608 D11 0.17301 -0.00118 -0.06595 -0.12662 -0.19274 -0.01973 D12 -2.96696 -0.00074 -0.06236 -0.08055 -0.14297 -3.10993 D13 0.55722 -0.00090 -0.06000 -0.16803 -0.22795 0.32927 D14 2.83505 -0.00328 -0.08053 -0.16644 -0.24700 2.58805 D15 -1.39847 -0.00053 -0.07369 -0.14037 -0.21412 -1.61259 D16 -0.22375 0.00012 0.01607 -0.02964 -0.01401 -0.23776 D17 2.94267 -0.00035 0.00788 -0.04980 -0.04250 2.90017 D18 2.99152 0.00105 -0.01920 0.06272 0.04410 3.03562 D19 -0.12525 0.00059 -0.02738 0.04256 0.01561 -0.10963 D20 -3.12452 -0.00027 -0.00893 -0.01183 -0.02039 3.13827 D21 0.00293 -0.00011 -0.00384 -0.00806 -0.01164 -0.00871 D22 -0.00844 0.00027 -0.00026 0.00913 0.00882 0.00038 D23 3.11902 0.00043 0.00483 0.01290 0.01757 3.13659 D24 3.12932 0.00013 0.00492 0.01024 0.01545 -3.13841 D25 -0.01277 0.00017 0.00467 0.00980 0.01471 0.00194 D26 0.01087 -0.00025 -0.00281 -0.00832 -0.01112 -0.00026 D27 -3.13123 -0.00021 -0.00306 -0.00876 -0.01186 3.14009 D28 0.00090 -0.00011 0.00389 -0.00399 -0.00005 0.00086 D29 3.13757 -0.00002 0.00250 -0.00110 0.00140 3.13897 D30 -3.12683 -0.00026 -0.00106 -0.00760 -0.00858 -3.13541 D31 0.00983 -0.00016 -0.00245 -0.00472 -0.00713 0.00270 D32 0.00443 -0.00007 -0.00444 -0.00217 -0.00665 -0.00222 D33 -3.14154 0.00006 -0.00166 0.00174 0.00005 -3.14148 D34 -3.13221 -0.00016 -0.00306 -0.00506 -0.00811 -3.14032 D35 0.00501 -0.00003 -0.00028 -0.00115 -0.00141 0.00360 D36 -0.00206 0.00010 0.00136 0.00305 0.00439 0.00233 D37 3.13849 0.00011 0.00227 0.00409 0.00642 -3.13828 D38 -3.13928 -0.00003 -0.00142 -0.00086 -0.00231 -3.14159 D39 0.00127 -0.00002 -0.00050 0.00019 -0.00029 0.00099 D40 -0.00566 0.00006 0.00222 0.00227 0.00457 -0.00110 D41 3.13644 0.00002 0.00248 0.00272 0.00533 -3.14141 D42 3.13697 0.00005 0.00131 0.00122 0.00255 3.13952 D43 -0.00411 0.00001 0.00157 0.00167 0.00330 -0.00080 D44 3.11300 0.00060 0.01119 0.04024 0.05157 -3.11862 D45 -0.02256 0.00036 0.00480 0.03036 0.03529 0.01273 D46 -0.03020 0.00016 0.00763 -0.00540 0.00224 -0.02797 D47 3.11742 -0.00008 0.00124 -0.01528 -0.01404 3.10338 D48 -3.11183 -0.00067 -0.01700 -0.03999 -0.05677 3.11459 D49 0.03499 -0.00035 -0.00590 -0.02892 -0.03459 0.00040 D50 0.03137 -0.00023 -0.01345 0.00541 -0.00810 0.02326 D51 -3.10500 0.00009 -0.00236 0.01648 0.01407 -3.09093 D52 0.00869 0.00001 0.00108 0.00228 0.00336 0.01205 D53 -3.14070 -0.00009 -0.00418 -0.00174 -0.00595 3.13653 D54 -3.13895 0.00025 0.00746 0.01217 0.01970 -3.11924 D55 -0.00516 0.00015 0.00220 0.00815 0.01040 0.00524 D56 0.01189 -0.00007 -0.00393 0.00100 -0.00295 0.00894 D57 3.14126 -0.00005 0.00022 -0.00254 -0.00232 3.13895 D58 -3.12187 0.00003 0.00135 0.00502 0.00637 -3.11550 D59 0.00750 0.00004 0.00550 0.00148 0.00700 0.01451 D60 -0.01070 0.00000 -0.00193 -0.00099 -0.00291 -0.01361 D61 3.12569 0.00002 0.00392 -0.00410 -0.00013 3.12555 D62 -3.14007 -0.00002 -0.00609 0.00256 -0.00354 3.13957 D63 -0.00369 0.00001 -0.00023 -0.00056 -0.00076 -0.00445 D64 -0.01111 0.00015 0.01072 -0.00230 0.00847 -0.00264 D65 3.12517 -0.00018 -0.00055 -0.01354 -0.01398 3.11119 D66 3.13567 0.00013 0.00489 0.00081 0.00570 3.14137 D67 -0.01123 -0.00020 -0.00639 -0.01043 -0.01675 -0.02798 Item Value Threshold Converged? Maximum Force 0.008542 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 1.014884 0.001800 NO RMS Displacement 0.245918 0.001200 NO Predicted change in Energy=-3.120588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392804 0.202587 0.097374 2 6 0 0.452906 -0.324160 1.569721 3 6 0 1.548443 -0.045034 2.551628 4 6 0 2.799202 0.497187 2.211322 5 6 0 3.763188 0.729148 3.192807 6 6 0 3.497703 0.424308 4.526810 7 6 0 2.257761 -0.114139 4.882263 8 6 0 1.295484 -0.346437 3.906463 9 1 0 0.329706 -0.762894 4.164748 10 1 0 2.045043 -0.350497 5.921157 11 1 0 4.251801 0.606855 5.288084 12 1 0 4.726055 1.146774 2.911459 13 1 0 3.028825 0.735763 1.182379 14 8 0 -0.573161 -0.901786 1.923500 15 6 0 1.546793 -0.091018 -0.838365 16 6 0 2.303833 0.942971 -1.400673 17 6 0 3.348375 0.660658 -2.283745 18 6 0 3.636677 -0.661992 -2.624502 19 6 0 2.869744 -1.698361 -2.087147 20 6 0 1.830911 -1.414708 -1.201380 21 1 0 1.214304 -2.215438 -0.803366 22 1 0 3.080075 -2.729066 -2.360535 23 1 0 4.447408 -0.883467 -3.313319 24 1 0 3.925271 1.473572 -2.716880 25 1 0 2.066926 1.975055 -1.152277 26 8 0 -0.780483 -0.320993 -0.483448 27 1 0 -1.342829 -0.588054 0.273147 28 1 0 0.310575 1.300341 0.235829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564890 0.000000 3 C 2.724001 1.497416 0.000000 4 C 3.216568 2.567366 1.405066 0.000000 5 C 4.606350 3.834298 2.432193 1.395131 0.000000 6 C 5.413821 4.309915 2.814470 2.419649 1.393906 7 C 5.145244 3.778167 2.437164 2.792992 2.414893 8 C 3.952899 2.484109 1.410819 2.417928 2.784916 9 H 4.180869 2.634736 2.145414 3.391474 3.867773 10 H 6.078835 4.633636 3.419597 3.879459 3.400228 11 H 6.480645 5.396723 3.901448 3.404194 2.154967 12 H 5.252392 4.714203 3.412785 2.150562 1.086591 13 H 2.900020 2.812265 2.162411 1.080911 2.140363 14 O 2.342534 1.229481 2.372714 3.662349 4.803646 15 C 1.514431 2.655150 3.390305 3.348895 4.672839 16 C 2.538572 3.722203 4.143362 3.672958 4.824469 17 C 3.822951 4.919635 5.207551 4.531439 5.492667 18 C 4.321900 5.276556 5.615486 5.042841 5.982672 19 C 3.810639 4.593715 5.098780 4.827239 5.879537 20 C 2.523996 3.281340 4.005105 4.029821 5.257251 21 H 2.707959 3.128610 4.009774 4.354144 5.580036 22 H 4.675183 5.304009 5.803385 5.602631 6.577652 23 H 5.408527 6.333479 6.595800 5.928275 6.737831 24 H 4.691881 5.802078 5.976006 5.148643 5.958594 25 H 2.739700 3.911614 4.250705 3.746214 4.827975 26 O 1.409997 2.395153 3.835588 4.554706 5.938232 27 H 1.915316 2.230562 3.720995 4.700074 6.027508 28 H 1.109502 2.106782 2.950470 3.277330 4.581541 6 7 8 9 10 6 C 0.000000 7 C 1.397758 0.000000 8 C 2.414259 1.390009 0.000000 9 H 3.402462 2.157106 1.082994 0.000000 10 H 2.157486 1.086469 2.149615 2.489462 0.000000 11 H 1.086980 2.158870 3.399626 4.303595 2.487385 12 H 2.154104 3.400948 3.871502 4.954337 4.299759 13 H 3.391471 3.873760 3.405329 4.292523 4.960222 14 O 5.010756 4.169986 2.780717 2.420258 4.810423 15 C 5.732078 5.764685 4.758338 5.192674 6.782825 16 C 6.068723 6.371412 5.553831 6.146631 7.439706 17 C 6.816291 7.289816 6.599036 7.260987 8.369081 18 C 7.234682 7.651998 6.945089 7.552494 8.698196 19 C 6.974560 7.173350 6.342661 6.812715 8.162707 20 C 6.242783 6.235735 5.245755 5.610153 7.204785 21 H 6.371259 6.150662 5.067765 5.251148 7.027612 22 H 7.586416 7.744170 6.938080 7.349129 8.678439 23 H 8.004989 8.517863 7.896093 8.537652 9.556723 24 H 7.331768 7.940301 7.355058 8.080017 9.026525 25 H 6.058380 6.388804 5.619190 6.227765 7.445947 26 O 6.630312 6.169649 4.856089 4.799325 7.000245 27 H 6.522981 5.867946 4.496672 4.239399 6.590457 28 H 5.416432 5.232746 4.141917 4.437760 6.169003 11 12 13 14 15 11 H 0.000000 12 H 2.482897 0.000000 13 H 4.285919 2.457486 0.000000 14 O 6.072617 5.766658 4.025560 0.000000 15 C 6.733311 5.069616 2.638824 3.574836 0.000000 16 C 6.974742 4.950068 2.690856 4.767636 1.399441 17 C 7.625725 5.396708 3.481633 5.959915 2.428958 18 C 8.037249 5.924968 4.100676 6.201980 2.807830 19 C 7.849722 6.043736 4.079224 5.345411 2.427593 20 C 7.215301 5.644332 3.426635 3.975868 1.401662 21 H 7.368683 6.118560 3.993151 3.515183 2.150565 22 H 8.426309 6.747244 4.955795 5.919294 3.409876 23 H 8.731750 6.553426 4.984535 7.254704 3.894476 24 H 8.058367 5.694405 4.068439 6.885590 3.410853 25 H 6.937139 4.926557 2.812776 4.970582 2.153540 26 O 7.713324 6.633377 4.289818 2.484694 2.365390 27 H 7.607713 6.841175 4.657312 1.847832 3.135669 28 H 6.445112 5.165175 2.933187 2.911802 2.148955 16 17 18 19 20 16 C 0.000000 17 C 1.396633 0.000000 18 C 2.418705 1.395935 0.000000 19 C 2.787138 2.415100 1.396781 0.000000 20 C 2.412886 2.789507 2.419225 1.394352 0.000000 21 H 3.394023 3.875268 3.405528 2.157763 1.086180 22 H 3.873983 3.401192 2.156914 1.086891 2.152113 23 H 3.404263 2.156900 1.086649 2.157910 3.404197 24 H 2.154761 1.086850 2.156955 3.401744 3.876241 25 H 1.087668 2.156379 3.403759 3.874594 3.398323 26 O 3.457154 4.610008 4.920538 4.218193 2.920790 27 H 4.294632 5.486746 5.761712 4.954750 3.595861 28 H 2.603638 3.998209 4.805747 4.575782 3.427606 21 22 23 24 25 21 H 0.000000 22 H 2.483886 0.000000 23 H 4.304297 2.486691 0.000000 24 H 4.961821 4.301570 2.486765 0.000000 25 H 4.290563 4.961362 4.302086 2.480506 0.000000 26 O 2.769557 4.922010 5.971214 5.509337 3.718455 27 H 3.216549 5.575150 6.817394 6.398706 4.497532 28 H 3.775891 5.536006 5.871871 4.670602 2.338129 26 27 28 26 O 0.000000 27 H 0.979792 0.000000 28 H 2.082424 2.510214 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 0.684553 1.358016 0.707940 2 6 0 -0.737315 1.386377 0.054972 3 6 0 -1.704692 0.243854 0.022135 4 6 0 -1.371627 -1.086290 0.328723 5 6 0 -2.338764 -2.090428 0.276387 6 6 0 -3.650922 -1.786531 -0.082588 7 6 0 -3.999052 -0.467949 -0.388977 8 6 0 -3.037498 0.534509 -0.337804 9 1 0 -3.290391 1.561193 -0.571984 10 1 0 -5.021201 -0.225654 -0.666320 11 1 0 -4.401086 -2.572173 -0.121904 12 1 0 -2.063082 -3.114189 0.514282 13 1 0 -0.359054 -1.345720 0.603970 14 8 0 -1.074022 2.503548 -0.332559 15 6 0 1.676081 0.300470 0.269795 16 6 0 2.175001 -0.643234 1.174745 17 6 0 3.109786 -1.596630 0.765113 18 6 0 3.566110 -1.605546 -0.554101 19 6 0 3.091939 -0.651337 -1.457231 20 6 0 2.154536 0.296162 -1.047672 21 1 0 1.804538 1.057191 -1.739136 22 1 0 3.454917 -0.644145 -2.481696 23 1 0 4.295243 -2.345010 -0.874045 24 1 0 3.492558 -2.320784 1.479487 25 1 0 1.835993 -0.624351 2.208060 26 8 0 1.269957 2.620929 0.483338 27 1 0 0.520820 3.215568 0.270757 28 1 0 0.454446 1.213600 1.783667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8539759 0.3642021 0.2858329 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.5299131946 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= 4.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 -0.027921 0.003627 0.011019 Ang= -3.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.150751486 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003113378 0.002560820 0.001962410 2 6 -0.004235201 -0.002412395 -0.002028974 3 6 -0.000218119 -0.000770388 0.000510503 4 6 -0.001741677 0.000455471 -0.001372912 5 6 0.000210372 0.000125536 -0.000953867 6 6 -0.000152209 0.000062977 0.000479848 7 6 -0.000295677 -0.000081261 -0.000070693 8 6 -0.000872061 -0.000476191 -0.003072251 9 1 -0.001089837 -0.000664722 0.000514288 10 1 -0.000312309 -0.000092905 -0.000098360 11 1 -0.000105521 -0.000073960 -0.000090622 12 1 -0.000230786 -0.000071077 -0.000271341 13 1 0.000075877 0.000049078 -0.002470270 14 8 0.005394278 -0.000429430 0.008672483 15 6 0.003464695 -0.001161520 0.002079758 16 6 -0.000178616 -0.000513585 0.000975899 17 6 0.000195716 -0.000630100 -0.000667050 18 6 0.000093690 0.001256363 -0.000104053 19 6 -0.000773363 -0.000257352 0.001208106 20 6 -0.000094700 0.000187247 -0.000099210 21 1 0.000208281 -0.000242808 0.000209681 22 1 -0.000071068 0.000022119 0.000108685 23 1 -0.000029812 0.000025129 -0.000123460 24 1 0.000036291 0.000052163 0.000200892 25 1 0.000162136 0.000281596 0.000063208 26 8 0.000340671 0.004478724 -0.002598168 27 1 0.002033114 -0.001611127 -0.000340129 28 1 0.001299211 -0.000068403 -0.002624398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008672483 RMS 0.001707108 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 0.018990119 RMS 0.002666801 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.27D-03 DEPred=-3.12D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 1.2000D+00 2.9133D+00 Trust test= 7.26D-01 RLast= 9.71D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00665 0.00854 0.01452 0.01575 Eigenvalues --- 0.01778 0.02027 0.02077 0.02093 0.02112 Eigenvalues --- 0.02125 0.02131 0.02135 0.02137 0.02140 Eigenvalues --- 0.02144 0.02146 0.02149 0.02149 0.02155 Eigenvalues --- 0.02169 0.02176 0.03605 0.05209 0.06368 Eigenvalues --- 0.08929 0.15893 0.15968 0.15992 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16833 0.19094 0.21274 0.21827 Eigenvalues --- 0.21999 0.22001 0.22019 0.22421 0.23481 Eigenvalues --- 0.24585 0.24962 0.26792 0.28512 0.31046 Eigenvalues --- 0.32969 0.34093 0.35028 0.35156 0.35173 Eigenvalues --- 0.35177 0.35184 0.35204 0.35216 0.35238 Eigenvalues --- 0.35422 0.35602 0.41367 0.41715 0.41982 Eigenvalues --- 0.42027 0.43299 0.45001 0.45515 0.45861 Eigenvalues --- 0.46046 0.46283 0.46451 0.46643 0.47053 Eigenvalues --- 0.53486 0.95307 1.73908 RFO step: Lambda=-2.54055900D-03 EMin= 1.62415521D-03 Quartic linear search produced a step of -0.04048. Iteration 1 RMS(Cart)= 0.13475755 RMS(Int)= 0.00467613 Iteration 2 RMS(Cart)= 0.00803826 RMS(Int)= 0.00009135 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00008975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95721 0.00110 0.00072 0.00507 0.00579 2.96301 R2 2.86186 0.00012 -0.00051 0.00503 0.00451 2.86638 R3 2.66451 -0.00183 0.00052 -0.00794 -0.00742 2.65709 R4 2.09665 -0.00049 -0.00005 -0.00092 -0.00097 2.09568 R5 2.82971 -0.00828 -0.00083 -0.00372 -0.00454 2.82516 R6 2.32338 -0.00180 -0.00006 -0.00266 -0.00272 2.32066 R7 2.65519 -0.00162 0.00016 -0.00410 -0.00395 2.65124 R8 2.66606 -0.00304 -0.00025 -0.00305 -0.00330 2.66276 R9 2.63641 -0.00083 0.00008 -0.00178 -0.00170 2.63472 R10 2.04263 0.00238 -0.00025 0.00328 0.00303 2.04566 R11 2.63410 0.00160 0.00000 0.00202 0.00202 2.63612 R12 2.05336 -0.00016 -0.00001 -0.00026 -0.00026 2.05309 R13 2.64138 0.00124 0.00005 0.00039 0.00044 2.64182 R14 2.05409 -0.00015 -0.00002 -0.00013 -0.00015 2.05394 R15 2.62674 -0.00051 -0.00005 -0.00040 -0.00045 2.62629 R16 2.05313 -0.00001 0.00000 -0.00001 -0.00002 2.05311 R17 2.04656 0.00135 0.00016 0.00172 0.00188 2.04845 R18 2.64456 -0.00050 0.00007 -0.00213 -0.00202 2.64254 R19 2.64876 -0.00063 -0.00018 0.00112 0.00098 2.64973 R20 2.63925 0.00006 -0.00011 0.00139 0.00128 2.64053 R21 2.05540 0.00025 0.00002 0.00038 0.00039 2.05579 R22 2.63794 -0.00074 0.00008 -0.00200 -0.00195 2.63598 R23 2.05385 -0.00002 0.00000 -0.00004 -0.00004 2.05381 R24 2.63953 0.00086 0.00002 0.00121 0.00120 2.64074 R25 2.05347 0.00005 0.00000 0.00009 0.00009 2.05356 R26 2.63494 -0.00095 0.00000 -0.00174 -0.00173 2.63321 R27 2.05393 -0.00006 0.00000 -0.00019 -0.00019 2.05373 R28 2.05258 0.00014 -0.00005 0.00069 0.00064 2.05322 R29 1.85154 -0.00099 -0.00015 -0.00084 -0.00100 1.85054 A1 2.07924 -0.01054 0.00064 -0.01944 -0.01882 2.06042 A2 1.86977 0.00753 -0.00015 0.03387 0.03371 1.90348 A3 1.79105 0.00290 0.00066 0.00256 0.00299 1.79403 A4 1.88342 0.00117 0.00012 -0.00684 -0.00659 1.87683 A5 1.90223 0.00080 -0.00102 -0.00770 -0.00881 1.89342 A6 1.93600 -0.00171 -0.00028 -0.00128 -0.00177 1.93423 A7 2.19236 -0.01466 0.00095 -0.02562 -0.02482 2.16755 A8 1.97885 0.01899 0.00074 0.04786 0.04848 2.02732 A9 2.10536 -0.00431 -0.00152 -0.01872 -0.02042 2.08493 A10 2.17049 -0.00505 0.00065 -0.00063 0.00001 2.17049 A11 2.04734 0.00063 -0.00103 -0.00303 -0.00408 2.04326 A12 2.06535 0.00441 0.00037 0.00363 0.00399 2.06934 A13 2.10465 -0.00187 -0.00039 0.00044 0.00006 2.10471 A14 2.09999 0.00032 0.00047 -0.00192 -0.00146 2.09853 A15 2.07853 0.00154 -0.00008 0.00148 0.00140 2.07993 A16 2.10054 -0.00078 0.00009 -0.00234 -0.00225 2.09829 A17 2.08752 0.00006 -0.00008 0.00033 0.00025 2.08777 A18 2.09512 0.00072 -0.00001 0.00201 0.00200 2.09712 A19 2.09045 0.00060 0.00008 0.00064 0.00072 2.09116 A20 2.09601 -0.00027 -0.00004 -0.00005 -0.00009 2.09592 A21 2.09673 -0.00033 -0.00004 -0.00058 -0.00062 2.09610 A22 2.09436 -0.00029 -0.00008 0.00014 0.00007 2.09443 A23 2.09515 0.00050 0.00006 0.00112 0.00118 2.09633 A24 2.09367 -0.00021 0.00002 -0.00126 -0.00125 2.09242 A25 2.11102 -0.00208 -0.00008 -0.00251 -0.00258 2.10843 A26 2.06130 0.00127 -0.00003 0.00226 0.00222 2.06353 A27 2.11086 0.00082 0.00011 0.00025 0.00036 2.11122 A28 2.11441 0.00001 -0.00035 0.00324 0.00263 2.11704 A29 2.09159 -0.00059 0.00022 -0.00477 -0.00479 2.08680 A30 2.07606 0.00059 0.00018 -0.00027 -0.00020 2.07586 A31 2.10516 -0.00013 -0.00008 0.00032 0.00030 2.10545 A32 2.08462 0.00024 0.00013 -0.00035 -0.00026 2.08436 A33 2.09337 -0.00011 -0.00006 -0.00002 -0.00011 2.09325 A34 2.09478 -0.00022 -0.00002 -0.00042 -0.00043 2.09435 A35 2.09182 -0.00001 -0.00005 0.00023 0.00018 2.09201 A36 2.09645 0.00023 0.00007 0.00015 0.00022 2.09667 A37 2.08945 0.00000 -0.00002 0.00050 0.00046 2.08991 A38 2.09664 -0.00003 0.00003 -0.00060 -0.00056 2.09608 A39 2.09704 0.00003 -0.00001 0.00010 0.00010 2.09715 A40 2.09731 0.00011 0.00007 -0.00053 -0.00045 2.09686 A41 2.09508 0.00006 -0.00003 0.00087 0.00084 2.09592 A42 2.09079 -0.00017 -0.00004 -0.00035 -0.00039 2.09040 A43 2.10326 -0.00034 -0.00015 0.00037 0.00028 2.10354 A44 2.07855 0.00035 -0.00002 0.00168 0.00164 2.08019 A45 2.10105 0.00000 0.00018 -0.00215 -0.00200 2.09905 A46 1.83456 -0.00133 -0.00039 0.00197 0.00157 1.83613 D1 0.97302 -0.00165 -0.01422 0.11928 0.10490 1.07792 D2 -2.29207 -0.00147 -0.01210 0.15123 0.13941 -2.15267 D3 3.11450 -0.00122 -0.01373 0.12508 0.11099 -3.05769 D4 -0.15059 -0.00104 -0.01161 0.15702 0.14550 -0.00510 D5 -1.12892 0.00126 -0.01381 0.13861 0.12466 -1.00426 D6 1.88917 0.00144 -0.01169 0.17055 0.15916 2.04834 D7 -2.06435 0.00218 0.00732 -0.00350 0.00378 -2.06057 D8 1.12863 0.00184 0.00530 0.03771 0.04295 1.17159 D9 2.08412 -0.00133 0.00695 -0.02938 -0.02242 2.06170 D10 -1.00608 -0.00167 0.00494 0.01183 0.01675 -0.98933 D11 -0.01973 -0.00042 0.00780 -0.01935 -0.01148 -0.03121 D12 -3.10993 -0.00076 0.00579 0.02186 0.02768 -3.08224 D13 0.32927 0.00324 0.00923 -0.15179 -0.14258 0.18669 D14 2.58805 -0.00403 0.01000 -0.15776 -0.14774 2.44031 D15 -1.61259 -0.00334 0.00867 -0.17215 -0.16349 -1.77608 D16 -0.23776 0.00133 0.00057 0.07111 0.07135 -0.16641 D17 2.90017 0.00132 0.00172 0.05873 0.06014 2.96031 D18 3.03562 -0.00029 -0.00179 0.03279 0.03131 3.06693 D19 -0.10963 -0.00030 -0.00063 0.02040 0.02010 -0.08953 D20 3.13827 -0.00007 0.00083 -0.01106 -0.01026 3.12801 D21 -0.00871 -0.00019 0.00047 -0.01113 -0.01069 -0.01939 D22 0.00038 -0.00006 -0.00036 0.00146 0.00111 0.00149 D23 3.13659 -0.00018 -0.00071 0.00139 0.00069 3.13728 D24 -3.13841 0.00013 -0.00063 0.01075 0.01011 -3.12831 D25 0.00194 0.00011 -0.00060 0.01007 0.00946 0.01140 D26 -0.00026 0.00010 0.00045 -0.00088 -0.00043 -0.00069 D27 3.14009 0.00009 0.00048 -0.00156 -0.00108 3.13902 D28 0.00086 -0.00004 0.00000 -0.00126 -0.00126 -0.00040 D29 3.13897 -0.00004 -0.00006 -0.00056 -0.00062 3.13835 D30 -3.13541 0.00009 0.00035 -0.00118 -0.00083 -3.13625 D31 0.00270 0.00009 0.00029 -0.00048 -0.00019 0.00251 D32 -0.00222 0.00009 0.00027 0.00044 0.00071 -0.00151 D33 -3.14148 0.00000 0.00000 0.00002 0.00002 -3.14146 D34 -3.14032 0.00009 0.00033 -0.00026 0.00007 -3.14025 D35 0.00360 0.00000 0.00006 -0.00067 -0.00062 0.00298 D36 0.00233 -0.00005 -0.00018 0.00014 -0.00003 0.00230 D37 -3.13828 -0.00006 -0.00026 0.00034 0.00008 -3.13820 D38 -3.14159 0.00004 0.00009 0.00056 0.00066 -3.14093 D39 0.00099 0.00003 0.00001 0.00076 0.00077 0.00175 D40 -0.00110 -0.00005 -0.00018 0.00009 -0.00010 -0.00120 D41 -3.14141 -0.00004 -0.00022 0.00078 0.00056 -3.14085 D42 3.13952 -0.00004 -0.00010 -0.00011 -0.00021 3.13930 D43 -0.00080 -0.00002 -0.00013 0.00059 0.00045 -0.00035 D44 -3.11862 -0.00004 -0.00209 0.03864 0.03663 -3.08199 D45 0.01273 -0.00008 -0.00143 0.03172 0.03036 0.04308 D46 -0.02797 0.00027 -0.00009 -0.00233 -0.00243 -0.03040 D47 3.10338 0.00022 0.00057 -0.00925 -0.00871 3.09467 D48 3.11459 0.00019 0.00230 -0.03895 -0.03658 3.07801 D49 0.00040 0.00000 0.00140 -0.03486 -0.03340 -0.03300 D50 0.02326 -0.00013 0.00033 0.00125 0.00157 0.02483 D51 -3.09093 -0.00032 -0.00057 0.00534 0.00475 -3.08618 D52 0.01205 -0.00018 -0.00014 0.00295 0.00283 0.01488 D53 3.13653 -0.00003 0.00024 0.00056 0.00080 3.13734 D54 -3.11924 -0.00013 -0.00080 0.00991 0.00914 -3.11010 D55 0.00524 0.00002 -0.00042 0.00751 0.00711 0.01235 D56 0.00894 -0.00007 0.00012 -0.00243 -0.00231 0.00663 D57 3.13895 0.00004 0.00009 -0.00206 -0.00197 3.13698 D58 -3.11550 -0.00022 -0.00026 -0.00003 -0.00028 -3.11577 D59 0.01451 -0.00011 -0.00028 0.00034 0.00007 0.01457 D60 -0.01361 0.00021 0.00012 0.00136 0.00147 -0.01214 D61 3.12555 0.00015 0.00001 0.00142 0.00143 3.12699 D62 3.13957 0.00010 0.00014 0.00099 0.00113 3.14070 D63 -0.00445 0.00003 0.00003 0.00106 0.00109 -0.00335 D64 -0.00264 -0.00011 -0.00034 -0.00077 -0.00111 -0.00375 D65 3.11119 0.00009 0.00057 -0.00486 -0.00427 3.10693 D66 3.14137 -0.00004 -0.00023 -0.00084 -0.00108 3.14030 D67 -0.02798 0.00015 0.00068 -0.00493 -0.00423 -0.03221 Item Value Threshold Converged? Maximum Force 0.018990 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.589444 0.001800 NO RMS Displacement 0.136253 0.001200 NO Predicted change in Energy=-1.550987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440100 0.227189 0.116030 2 6 0 0.489241 -0.351300 1.572539 3 6 0 1.560132 -0.034762 2.566549 4 6 0 2.742391 0.657145 2.263441 5 6 0 3.682851 0.924353 3.257433 6 6 0 3.456996 0.505363 4.568688 7 6 0 2.282334 -0.183093 4.885834 8 6 0 1.344755 -0.450723 3.895488 9 1 0 0.428400 -0.982745 4.124139 10 1 0 2.100065 -0.508865 5.906150 11 1 0 4.191585 0.714961 5.341863 12 1 0 4.594390 1.458694 3.004544 13 1 0 2.937312 0.985729 1.250584 14 8 0 -0.473537 -1.030924 1.917878 15 6 0 1.582889 -0.107685 -0.823457 16 6 0 2.402606 0.892436 -1.355680 17 6 0 3.406294 0.576116 -2.274932 18 6 0 3.586497 -0.745374 -2.683521 19 6 0 2.755065 -1.747409 -2.176153 20 6 0 1.759186 -1.430240 -1.254584 21 1 0 1.090801 -2.202143 -0.883169 22 1 0 2.881691 -2.776759 -2.500985 23 1 0 4.363774 -0.992559 -3.401609 24 1 0 4.033605 1.363899 -2.683679 25 1 0 2.243757 1.927247 -1.060030 26 8 0 -0.752424 -0.187535 -0.502783 27 1 0 -1.292519 -0.576737 0.215393 28 1 0 0.435106 1.322894 0.287084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567955 0.000000 3 C 2.707052 1.495012 0.000000 4 C 3.177543 2.563395 1.402978 0.000000 5 C 4.568357 3.829531 2.429642 1.394233 0.000000 6 C 5.385648 4.303295 2.810407 2.418235 1.394974 7 C 5.129638 3.771127 2.433652 2.791880 2.416521 8 C 3.944904 2.477475 1.409074 2.417506 2.786511 9 H 4.186766 2.629275 2.146061 3.392048 3.870356 10 H 6.068175 4.625988 3.416027 3.878336 3.402209 11 H 6.451425 5.389997 3.897307 3.402967 2.155806 12 H 5.207518 4.709455 3.410128 2.149794 1.086451 13 H 2.845816 2.807910 2.160970 1.082516 2.141737 14 O 2.379966 1.228042 2.355615 3.648449 4.784671 15 C 1.516820 2.645035 3.390866 3.385019 4.704106 16 C 2.541637 3.712454 4.117443 3.642644 4.787574 17 C 3.825802 4.916537 5.217415 4.587392 5.550209 18 C 4.322405 5.278479 5.672244 5.210759 6.171889 19 C 3.809489 4.597366 5.182108 5.048964 6.125599 20 C 2.523023 3.281691 4.072841 4.207181 5.440855 21 H 2.706190 3.133367 4.101019 4.561187 5.799852 22 H 4.672670 5.310393 5.911427 5.874595 6.891986 23 H 5.408955 6.337615 6.663084 6.119085 6.962833 24 H 4.695078 5.798260 5.969859 5.161466 5.967667 25 H 2.743446 3.898785 4.179580 3.592667 4.660180 26 O 1.406072 2.423945 3.846044 4.536432 5.920067 27 H 1.912626 2.251074 3.736214 4.690146 6.021760 28 H 1.108988 2.111458 2.881818 3.110108 4.419238 6 7 8 9 10 6 C 0.000000 7 C 1.397992 0.000000 8 C 2.414303 1.389771 0.000000 9 H 3.403599 2.157938 1.083991 0.000000 10 H 2.158408 1.086460 2.148636 2.488893 0.000000 11 H 1.086900 2.158635 3.399303 4.304256 2.488097 12 H 2.156166 3.402987 3.872955 4.956772 4.302588 13 H 3.392733 3.874297 3.405165 4.292651 4.960755 14 O 4.983579 4.137922 2.748410 2.383987 4.775173 15 C 5.741370 5.752470 4.737386 5.155316 6.761363 16 C 6.029901 6.334645 5.522490 6.119004 7.401983 17 C 6.844174 7.288090 6.586230 7.228140 8.355449 18 C 7.360411 7.701437 6.956693 7.508272 8.720543 19 C 7.145668 7.248601 6.366725 6.759568 8.202843 20 C 6.367073 6.287590 5.258749 5.558948 7.227810 21 H 6.530866 6.227174 5.095833 5.196040 7.069699 22 H 7.815599 7.851843 6.977642 7.288991 8.742666 23 H 8.160371 8.583084 7.915534 8.492593 9.591283 24 H 7.325735 7.921973 7.335407 8.052989 9.001721 25 H 5.930950 6.309383 5.569569 6.216042 7.381256 26 O 6.627152 6.184413 4.879776 4.840982 7.022419 27 H 6.532994 5.894705 4.529260 4.290070 6.625628 28 H 5.303990 5.179647 4.122349 4.476495 6.140141 11 12 13 14 15 11 H 0.000000 12 H 2.485649 0.000000 13 H 4.287782 2.458856 0.000000 14 O 6.044431 5.750036 4.018217 0.000000 15 C 6.744866 5.116275 2.707705 3.549109 0.000000 16 C 6.934625 4.912852 2.662185 4.763160 1.398370 17 C 7.658428 5.483008 3.580083 5.934250 2.428821 18 C 8.179578 6.182867 4.346877 6.143150 2.807299 19 C 8.040362 6.364105 4.387002 5.262919 2.427443 20 C 7.350617 5.875754 3.674338 3.899874 1.402178 21 H 7.541576 6.386796 4.257350 3.415372 2.152317 22 H 8.684365 7.154247 5.313538 5.816515 3.409538 23 H 8.910307 6.862989 5.252744 7.190131 3.893995 24 H 8.053285 5.716585 4.101621 6.871960 3.410571 25 H 6.800581 4.718662 2.589674 5.000240 2.152594 26 O 7.708282 6.603016 4.250294 2.578504 2.358578 27 H 7.617387 6.824811 4.626489 1.943058 3.093088 28 H 6.327046 4.970178 2.702415 3.004261 2.144123 16 17 18 19 20 16 C 0.000000 17 C 1.397309 0.000000 18 C 2.418094 1.394902 0.000000 19 C 2.786787 2.415083 1.397418 0.000000 20 C 2.412267 2.789182 2.418671 1.393435 0.000000 21 H 3.394188 3.875207 3.404694 2.156007 1.086518 22 H 3.873530 3.401188 2.157915 1.086790 2.150965 23 H 3.403705 2.155669 1.086697 2.158584 3.403698 24 H 2.155462 1.086828 2.156139 3.401836 3.875888 25 H 1.087877 2.157089 3.403171 3.874308 3.397849 26 O 3.442090 4.584606 4.888050 4.187583 2.901328 27 H 4.275593 5.441474 5.677758 4.844884 3.493165 28 H 2.599043 3.993690 4.799321 4.569082 3.421940 21 22 23 24 25 21 H 0.000000 22 H 2.480887 0.000000 23 H 4.303253 2.488185 0.000000 24 H 4.961712 4.301782 2.485424 0.000000 25 H 4.290972 4.960946 4.301480 2.481361 0.000000 26 O 2.756958 4.889139 5.935212 5.483550 3.709438 27 H 3.086907 5.444524 6.726758 6.366968 4.516845 28 H 3.771646 5.528677 5.865340 4.666509 2.334775 26 27 28 26 O 0.000000 27 H 0.979264 0.000000 28 H 2.077382 2.568741 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 0.672639 1.269813 0.788860 2 6 0 -0.719792 1.368474 0.074798 3 6 0 -1.716662 0.255672 0.020164 4 6 0 -1.456664 -1.061092 0.428672 5 6 0 -2.451532 -2.035348 0.358326 6 6 0 -3.720696 -1.709652 -0.120315 7 6 0 -3.994835 -0.401057 -0.528739 8 6 0 -3.003492 0.570520 -0.459866 9 1 0 -3.199173 1.590063 -0.771757 10 1 0 -4.982563 -0.141362 -0.899342 11 1 0 -4.494656 -2.470866 -0.174092 12 1 0 -2.232058 -3.050863 0.676029 13 1 0 -0.476360 -1.333720 0.798158 14 8 0 -1.018320 2.469577 -0.379670 15 6 0 1.664244 0.241225 0.279477 16 6 0 2.114726 -0.800364 1.096544 17 6 0 3.081436 -1.698590 0.637049 18 6 0 3.619525 -1.550400 -0.641330 19 6 0 3.193711 -0.497061 -1.454924 20 6 0 2.224780 0.393393 -0.996747 21 1 0 1.915498 1.231810 -1.614746 22 1 0 3.619089 -0.368332 -2.446686 23 1 0 4.374548 -2.245480 -0.998702 24 1 0 3.425456 -2.501195 1.284095 25 1 0 1.717171 -0.899282 2.104334 26 8 0 1.303043 2.525750 0.741402 27 1 0 0.614468 3.146982 0.426929 28 1 0 0.396469 1.006426 1.830114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8706927 0.3560711 0.2848512 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 1000.4658368272 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= 4.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.021598 0.005103 0.006035 Ang= -2.64 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) = -691.151909797 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878869 0.006774209 0.005527422 2 6 -0.001036243 -0.005610727 -0.002624846 3 6 0.000253059 0.000316135 0.000272507 4 6 -0.000907669 0.001096679 -0.002372608 5 6 0.000356881 -0.000032636 0.000003671 6 6 0.000032053 0.000106303 0.000057691 7 6 0.000073995 -0.000038699 0.000023248 8 6 -0.000664771 -0.000497041 -0.001636063 9 1 -0.000277350 -0.000237504 0.000188947 10 1 -0.000078109 -0.000045985 -0.000026715 11 1 -0.000046280 0.000011576 -0.000084248 12 1 -0.000090648 -0.000041524 -0.000053074 13 1 0.000221754 -0.000180950 -0.001335071 14 8 -0.000113997 0.001905180 -0.002861918 15 6 0.003096881 -0.002392244 0.000722750 16 6 0.000352689 -0.000445723 0.000784546 17 6 -0.000166685 -0.000106852 -0.000134873 18 6 0.000394390 0.000561956 -0.000054651 19 6 -0.000063174 -0.000044802 0.001152812 20 6 -0.000006059 0.000216500 0.000617454 21 1 0.000295768 0.000040481 0.000270478 22 1 -0.000024020 0.000008815 -0.000031215 23 1 -0.000076719 -0.000017701 -0.000120518 24 1 -0.000011601 0.000066272 0.000157418 25 1 0.000206633 0.000324890 -0.000070574 26 8 -0.003342512 0.000077725 0.004643659 27 1 0.000610257 -0.001426842 -0.000212717 28 1 0.000132611 -0.000387490 -0.002803513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774209 RMS 0.001560781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008733100 RMS 0.001929321 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.16D-03 DEPred=-1.55D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.0182D+00 1.3352D+00 Trust test= 7.47D-01 RLast= 4.45D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00599 0.00739 0.01442 0.01589 Eigenvalues --- 0.01783 0.02027 0.02077 0.02100 0.02112 Eigenvalues --- 0.02125 0.02131 0.02134 0.02139 0.02140 Eigenvalues --- 0.02146 0.02146 0.02149 0.02149 0.02155 Eigenvalues --- 0.02169 0.02196 0.03610 0.05445 0.06409 Eigenvalues --- 0.08718 0.15888 0.15961 0.15991 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16891 0.20301 0.21266 0.21819 Eigenvalues --- 0.21999 0.22001 0.22024 0.22443 0.23453 Eigenvalues --- 0.24405 0.24901 0.26353 0.28964 0.31453 Eigenvalues --- 0.33344 0.35022 0.35141 0.35173 0.35173 Eigenvalues --- 0.35184 0.35204 0.35216 0.35236 0.35367 Eigenvalues --- 0.35421 0.41155 0.41648 0.41815 0.42000 Eigenvalues --- 0.42016 0.44810 0.45499 0.45749 0.46045 Eigenvalues --- 0.46253 0.46269 0.46540 0.46780 0.50485 Eigenvalues --- 0.53768 0.94946 1.44264 RFO step: Lambda=-1.23228868D-03 EMin= 2.19165538D-03 Quartic linear search produced a step of -0.07228. Iteration 1 RMS(Cart)= 0.05880177 RMS(Int)= 0.00093601 Iteration 2 RMS(Cart)= 0.00142106 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96301 -0.00857 -0.00042 -0.01838 -0.01880 2.94421 R2 2.86638 0.00136 -0.00033 0.00706 0.00673 2.87311 R3 2.65709 0.00076 0.00054 0.00002 0.00055 2.65764 R4 2.09568 -0.00082 0.00007 -0.00389 -0.00382 2.09186 R5 2.82516 -0.00400 0.00033 -0.00524 -0.00491 2.82025 R6 2.32066 -0.00177 0.00020 -0.00312 -0.00292 2.31774 R7 2.65124 0.00010 0.00029 -0.00216 -0.00187 2.64937 R8 2.66276 -0.00164 0.00024 -0.00330 -0.00306 2.65970 R9 2.63472 -0.00004 0.00012 -0.00069 -0.00057 2.63415 R10 2.04566 0.00123 -0.00022 0.00137 0.00115 2.04681 R11 2.63612 0.00061 -0.00015 0.00163 0.00148 2.63760 R12 2.05309 -0.00008 0.00002 -0.00034 -0.00032 2.05277 R13 2.64182 0.00083 -0.00003 0.00102 0.00099 2.64281 R14 2.05394 -0.00009 0.00001 -0.00023 -0.00021 2.05373 R15 2.62629 0.00014 0.00003 -0.00024 -0.00021 2.62608 R16 2.05311 0.00000 0.00000 0.00004 0.00005 2.05316 R17 2.04845 0.00039 -0.00014 0.00166 0.00153 2.04997 R18 2.64254 -0.00007 0.00015 -0.00199 -0.00185 2.64069 R19 2.64973 -0.00092 -0.00007 0.00005 -0.00002 2.64971 R20 2.64053 -0.00034 -0.00009 0.00049 0.00040 2.64093 R21 2.05579 0.00026 -0.00003 0.00082 0.00079 2.05658 R22 2.63598 -0.00031 0.00014 -0.00182 -0.00168 2.63431 R23 2.05381 -0.00002 0.00000 -0.00012 -0.00012 2.05369 R24 2.64074 0.00054 -0.00009 0.00225 0.00217 2.64290 R25 2.05356 0.00003 -0.00001 0.00011 0.00010 2.05367 R26 2.63321 -0.00038 0.00013 -0.00187 -0.00174 2.63147 R27 2.05373 0.00000 0.00001 -0.00010 -0.00009 2.05365 R28 2.05322 -0.00012 -0.00005 0.00003 -0.00002 2.05321 R29 1.85054 0.00008 0.00007 -0.00051 -0.00043 1.85011 A1 2.06042 -0.00814 0.00136 -0.01807 -0.01666 2.04375 A2 1.90348 -0.00432 -0.00244 -0.01417 -0.01654 1.88693 A3 1.79403 0.00545 -0.00022 0.01987 0.01969 1.81373 A4 1.87683 0.00873 0.00048 0.02009 0.02044 1.89727 A5 1.89342 -0.00075 0.00064 -0.00568 -0.00499 1.88843 A6 1.93423 -0.00124 0.00013 -0.00244 -0.00225 1.93198 A7 2.16755 -0.00842 0.00179 -0.00767 -0.00597 2.16158 A8 2.02732 0.00087 -0.00350 0.00577 0.00217 2.02949 A9 2.08493 0.00753 0.00148 0.00419 0.00558 2.09051 A10 2.17049 -0.00499 0.00000 0.00016 0.00016 2.17065 A11 2.04326 0.00237 0.00029 -0.00619 -0.00589 2.03736 A12 2.06934 0.00262 -0.00029 0.00603 0.00575 2.07509 A13 2.10471 -0.00130 0.00000 -0.00253 -0.00254 2.10217 A14 2.09853 0.00037 0.00011 0.00196 0.00205 2.10058 A15 2.07993 0.00093 -0.00010 0.00052 0.00040 2.08033 A16 2.09829 -0.00039 0.00016 -0.00102 -0.00085 2.09744 A17 2.08777 0.00012 -0.00002 -0.00083 -0.00085 2.08692 A18 2.09712 0.00027 -0.00014 0.00185 0.00170 2.09882 A19 2.09116 0.00050 -0.00005 0.00086 0.00081 2.09197 A20 2.09592 -0.00028 0.00001 -0.00042 -0.00041 2.09550 A21 2.09610 -0.00021 0.00005 -0.00044 -0.00039 2.09571 A22 2.09443 0.00002 0.00000 0.00018 0.00017 2.09460 A23 2.09633 0.00009 -0.00009 0.00134 0.00125 2.09758 A24 2.09242 -0.00011 0.00009 -0.00151 -0.00142 2.09100 A25 2.10843 -0.00145 0.00019 -0.00352 -0.00333 2.10510 A26 2.06353 0.00085 -0.00016 0.00383 0.00367 2.06720 A27 2.11122 0.00060 -0.00003 -0.00031 -0.00034 2.11088 A28 2.11704 -0.00032 -0.00019 0.00010 -0.00008 2.11697 A29 2.08680 -0.00003 0.00035 -0.00126 -0.00090 2.08589 A30 2.07586 0.00042 0.00001 0.00122 0.00125 2.07711 A31 2.10545 0.00001 -0.00002 0.00002 -0.00001 2.10544 A32 2.08436 0.00029 0.00002 0.00160 0.00162 2.08599 A33 2.09325 -0.00030 0.00001 -0.00164 -0.00163 2.09162 A34 2.09435 -0.00016 0.00003 -0.00043 -0.00041 2.09394 A35 2.09201 -0.00007 -0.00001 -0.00056 -0.00058 2.09143 A36 2.09667 0.00023 -0.00002 0.00106 0.00105 2.09772 A37 2.08991 -0.00014 -0.00003 0.00010 0.00006 2.08997 A38 2.09608 0.00010 0.00004 0.00000 0.00004 2.09612 A39 2.09715 0.00004 -0.00001 -0.00008 -0.00009 2.09705 A40 2.09686 0.00018 0.00003 0.00018 0.00021 2.09708 A41 2.09592 -0.00009 -0.00006 0.00026 0.00020 2.09612 A42 2.09040 -0.00009 0.00003 -0.00045 -0.00042 2.08998 A43 2.10354 -0.00031 -0.00002 -0.00094 -0.00098 2.10256 A44 2.08019 0.00012 -0.00012 0.00136 0.00122 2.08140 A45 2.09905 0.00020 0.00014 -0.00010 0.00002 2.09907 A46 1.83613 -0.00004 -0.00011 0.00160 0.00148 1.83761 D1 1.07792 -0.00192 -0.00758 -0.00918 -0.01686 1.06107 D2 -2.15267 -0.00164 -0.01008 0.02131 0.01108 -2.14159 D3 -3.05769 0.00010 -0.00802 -0.00769 -0.01555 -3.07325 D4 -0.00510 0.00038 -0.01052 0.02280 0.01238 0.00729 D5 -1.00426 -0.00044 -0.00901 -0.00657 -0.01555 -1.01982 D6 2.04834 -0.00016 -0.01150 0.02392 0.01238 2.06072 D7 -2.06057 -0.00180 -0.00027 0.03418 0.03384 -2.02672 D8 1.17159 -0.00274 -0.00310 0.03340 0.03023 1.20181 D9 2.06170 0.00259 0.00162 0.04952 0.05119 2.11289 D10 -0.98933 0.00166 -0.00121 0.04873 0.04758 -0.94175 D11 -0.03121 -0.00047 0.00083 0.04420 0.04503 0.01382 D12 -3.08224 -0.00140 -0.00200 0.04341 0.04142 -3.04082 D13 0.18669 0.00259 0.01031 -0.10584 -0.09547 0.09122 D14 2.44031 -0.00452 0.01068 -0.12429 -0.11368 2.32663 D15 -1.77608 -0.00086 0.01182 -0.12042 -0.10860 -1.88468 D16 -0.16641 0.00008 -0.00516 0.06917 0.06405 -0.10236 D17 2.96031 0.00026 -0.00435 0.06935 0.06505 3.02536 D18 3.06693 0.00015 -0.00226 0.03769 0.03538 3.10231 D19 -0.08953 0.00032 -0.00145 0.03788 0.03638 -0.05315 D20 3.12801 0.00014 0.00074 -0.00115 -0.00040 3.12761 D21 -0.01939 -0.00015 0.00077 -0.01104 -0.01027 -0.02966 D22 0.00149 -0.00004 -0.00008 -0.00124 -0.00132 0.00017 D23 3.13728 -0.00032 -0.00005 -0.01113 -0.01119 3.12608 D24 -3.12831 -0.00002 -0.00073 0.00375 0.00302 -3.12529 D25 0.01140 -0.00003 -0.00068 0.00287 0.00219 0.01359 D26 -0.00069 0.00008 0.00003 0.00389 0.00392 0.00323 D27 3.13902 0.00007 0.00008 0.00300 0.00308 -3.14109 D28 -0.00040 -0.00005 0.00009 -0.00300 -0.00291 -0.00332 D29 3.13835 -0.00007 0.00004 -0.00263 -0.00259 3.13577 D30 -3.13625 0.00024 0.00006 0.00678 0.00683 -3.12942 D31 0.00251 0.00021 0.00001 0.00715 0.00716 0.00967 D32 -0.00151 0.00010 -0.00005 0.00465 0.00460 0.00310 D33 -3.14146 0.00002 0.00000 0.00122 0.00123 -3.14024 D34 -3.14025 0.00012 0.00000 0.00428 0.00428 -3.13597 D35 0.00298 0.00004 0.00004 0.00085 0.00090 0.00388 D36 0.00230 -0.00006 0.00000 -0.00202 -0.00201 0.00028 D37 -3.13820 -0.00007 -0.00001 -0.00281 -0.00281 -3.14101 D38 -3.14093 0.00002 -0.00005 0.00141 0.00136 -3.13957 D39 0.00175 0.00001 -0.00006 0.00062 0.00057 0.00232 D40 -0.00120 -0.00003 0.00001 -0.00228 -0.00227 -0.00346 D41 -3.14085 -0.00002 -0.00004 -0.00138 -0.00141 3.14092 D42 3.13930 -0.00002 0.00002 -0.00149 -0.00147 3.13783 D43 -0.00035 -0.00001 -0.00003 -0.00059 -0.00062 -0.00097 D44 -3.08199 -0.00060 -0.00265 0.00496 0.00230 -3.07968 D45 0.04308 -0.00059 -0.00219 0.00341 0.00121 0.04429 D46 -0.03040 0.00031 0.00018 0.00562 0.00579 -0.02461 D47 3.09467 0.00032 0.00063 0.00406 0.00470 3.09937 D48 3.07801 0.00076 0.00264 -0.00066 0.00198 3.07999 D49 -0.03300 0.00038 0.00241 -0.01256 -0.01015 -0.04316 D50 0.02483 -0.00012 -0.00011 -0.00137 -0.00148 0.02335 D51 -3.08618 -0.00050 -0.00034 -0.01327 -0.01362 -3.09980 D52 0.01488 -0.00026 -0.00020 -0.00400 -0.00420 0.01068 D53 3.13734 -0.00007 -0.00006 0.00026 0.00020 3.13753 D54 -3.11010 -0.00027 -0.00066 -0.00247 -0.00313 -3.11324 D55 0.01235 -0.00008 -0.00051 0.00179 0.00127 0.01362 D56 0.00663 -0.00002 0.00017 -0.00196 -0.00179 0.00484 D57 3.13698 0.00006 0.00014 -0.00037 -0.00023 3.13675 D58 -3.11577 -0.00020 0.00002 -0.00621 -0.00619 -3.12196 D59 0.01457 -0.00012 0.00000 -0.00462 -0.00462 0.00995 D60 -0.01214 0.00022 -0.00011 0.00619 0.00609 -0.00605 D61 3.12699 0.00013 -0.00010 0.00452 0.00442 3.13141 D62 3.14070 0.00014 -0.00008 0.00460 0.00452 -3.13796 D63 -0.00335 0.00005 -0.00008 0.00293 0.00285 -0.00050 D64 -0.00375 -0.00015 0.00008 -0.00452 -0.00444 -0.00819 D65 3.10693 0.00023 0.00031 0.00754 0.00784 3.11477 D66 3.14030 -0.00006 0.00008 -0.00285 -0.00278 3.13752 D67 -0.03221 0.00032 0.00031 0.00920 0.00951 -0.02271 Item Value Threshold Converged? Maximum Force 0.008733 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.197716 0.001800 NO RMS Displacement 0.058904 0.001200 NO Predicted change in Energy=-6.715787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417952 0.250820 0.114021 2 6 0 0.465172 -0.318208 1.563629 3 6 0 1.548753 -0.010406 2.542610 4 6 0 2.703391 0.724962 2.239932 5 6 0 3.657341 0.978826 3.224095 6 6 0 3.468221 0.505017 4.523280 7 6 0 2.319996 -0.229420 4.836367 8 6 0 1.370265 -0.486517 3.855006 9 1 0 0.474463 -1.055075 4.080989 10 1 0 2.167226 -0.600276 5.846107 11 1 0 4.212533 0.705072 5.289495 12 1 0 4.549343 1.545478 2.972614 13 1 0 2.871665 1.090356 1.234282 14 8 0 -0.490540 -1.005044 1.908829 15 6 0 1.574693 -0.103158 -0.806964 16 6 0 2.431674 0.880827 -1.307023 17 6 0 3.445172 0.550178 -2.210657 18 6 0 3.600097 -0.769898 -2.630981 19 6 0 2.734820 -1.757543 -2.149486 20 6 0 1.726751 -1.425425 -1.248052 21 1 0 1.037911 -2.186488 -0.891983 22 1 0 2.844438 -2.786779 -2.480654 23 1 0 4.384683 -1.028516 -3.337078 24 1 0 4.101881 1.326499 -2.594219 25 1 0 2.295854 1.916260 -1.000723 26 8 0 -0.781458 -0.175253 -0.484091 27 1 0 -1.273556 -0.637395 0.224973 28 1 0 0.414602 1.348281 0.258736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558008 0.000000 3 C 2.691653 1.492412 0.000000 4 C 3.157141 2.560315 1.401987 0.000000 5 C 4.549307 3.824838 2.426756 1.393931 0.000000 6 C 5.367526 4.295991 2.805900 2.418062 1.395759 7 C 5.113605 3.762854 2.429836 2.792725 2.418216 8 C 3.930081 2.469398 1.407453 2.419374 2.788547 9 H 4.176768 2.623006 2.147567 3.395017 3.873207 10 H 6.053192 4.616943 3.412264 3.879205 3.404255 11 H 6.433562 5.382554 3.892686 3.402607 2.156166 12 H 5.188072 4.705212 3.407230 2.148862 1.086281 13 H 2.824980 2.807799 2.161827 1.083126 2.142215 14 O 2.371474 1.226496 2.355780 3.647430 4.782320 15 C 1.520383 2.626214 3.350959 3.353106 4.664499 16 C 2.543885 3.680416 4.048891 3.560760 4.694986 17 C 3.828551 4.886689 5.148224 4.515366 5.455758 18 C 4.324691 5.256095 5.617018 5.173440 6.110911 19 C 3.811151 4.583690 5.145388 5.042897 6.100339 20 C 2.525470 3.274609 4.050072 4.212365 5.432099 21 H 2.708665 3.138237 4.097893 4.589037 5.815731 22 H 4.674097 5.301979 5.883896 5.885248 6.883659 23 H 5.411261 6.315381 6.606798 6.083130 6.899815 24 H 4.697125 5.763543 5.890059 5.068199 5.845620 25 H 2.746427 3.862661 4.101879 3.476654 4.536686 26 O 1.406364 2.401600 3.823347 4.513852 5.897922 27 H 1.913749 2.217443 3.705399 4.661779 5.993384 28 H 1.106966 2.117189 2.889361 3.090666 4.409672 6 7 8 9 10 6 C 0.000000 7 C 1.398514 0.000000 8 C 2.414778 1.389661 0.000000 9 H 3.404717 2.158309 1.084799 0.000000 10 H 2.159660 1.086484 2.147690 2.487555 0.000000 11 H 1.086787 2.158771 3.399430 4.304854 2.489383 12 H 2.157765 3.404970 3.874811 4.959437 4.305311 13 H 3.393525 3.875715 3.407188 4.295718 4.962198 14 O 4.978698 4.131729 2.742092 2.377396 4.767569 15 C 5.689186 5.693734 4.682171 5.099876 6.697879 16 C 5.933642 6.243906 5.444517 6.050542 7.309642 17 C 6.734129 7.178743 6.494016 7.140501 8.238212 18 C 7.268168 7.595529 6.864436 7.409552 8.599007 19 C 7.083987 7.163057 6.287404 6.664945 8.098824 20 C 6.329897 6.229167 5.200945 5.486717 7.155556 21 H 6.517337 6.187718 5.053144 5.131084 7.013792 22 H 7.764027 7.768779 6.899636 7.188236 8.635645 23 H 8.060823 8.467981 7.817068 8.385598 9.456818 24 H 7.192716 7.798052 7.234726 7.961687 8.870990 25 H 5.820710 6.219015 5.496194 6.161988 7.295792 26 O 6.602751 6.158671 4.853304 4.815743 6.996199 27 H 6.501154 5.860462 4.493294 4.254278 6.590713 28 H 5.312441 5.203304 4.148847 4.515454 6.171489 11 12 13 14 15 11 H 0.000000 12 H 2.487500 0.000000 13 H 4.288487 2.458361 0.000000 14 O 6.039229 5.747802 4.018724 0.000000 15 C 6.691655 5.084463 2.696906 3.529039 0.000000 16 C 6.834939 4.820952 2.587610 4.736829 1.397391 17 C 7.540896 5.392228 3.533880 5.905820 2.428146 18 C 8.079886 6.136963 4.351025 6.115430 2.806037 19 C 7.974117 6.359116 4.424833 5.238237 2.425954 20 C 7.311473 5.882798 3.715099 3.880593 1.402166 21 H 7.526620 6.418165 4.315248 3.402429 2.153050 22 H 8.627857 7.170306 5.369699 5.793464 3.408124 23 H 8.800723 6.816508 5.260815 7.161557 3.892789 24 H 7.908942 5.589079 4.028227 6.841336 3.409528 25 H 6.686364 4.582914 2.451310 4.976294 2.153060 26 O 7.684348 6.582338 4.230825 2.549363 2.379263 27 H 7.586090 6.798575 4.602900 1.893053 3.076171 28 H 6.336129 4.949758 2.656195 3.013341 2.142009 16 17 18 19 20 16 C 0.000000 17 C 1.397519 0.000000 18 C 2.417224 1.394014 0.000000 19 C 2.786151 2.415351 1.398565 0.000000 20 C 2.412300 2.789729 2.419015 1.392512 0.000000 21 H 3.394592 3.875971 3.405237 2.155182 1.086510 22 H 3.872869 3.401332 2.159033 1.086745 2.149841 23 H 3.403081 2.154944 1.086753 2.159607 3.403846 24 H 2.155247 1.086766 2.155927 3.402640 3.876402 25 H 1.088297 2.156630 3.402094 3.874169 3.398810 26 O 3.480911 4.622951 4.915360 4.200167 2.904769 27 H 4.287277 5.441417 5.650356 4.791646 3.434041 28 H 2.595899 3.989890 4.794218 4.563890 3.418419 21 22 23 24 25 21 H 0.000000 22 H 2.479469 0.000000 23 H 4.303519 2.489438 0.000000 24 H 4.962520 4.302687 2.485541 0.000000 25 H 4.292644 4.960818 4.300404 2.479674 0.000000 26 O 2.742544 4.894227 5.962936 5.527649 3.756486 27 H 2.998360 5.375700 6.697526 6.379659 4.556772 28 H 3.769252 5.523321 5.860084 4.662173 2.334083 26 27 28 26 O 0.000000 27 H 0.979035 0.000000 28 H 2.074490 2.606516 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 0.673844 1.282105 0.811387 2 6 0 -0.709553 1.383648 0.101958 3 6 0 -1.694035 0.263954 0.035814 4 6 0 -1.445621 -1.036599 0.496706 5 6 0 -2.432244 -2.017412 0.409390 6 6 0 -3.680120 -1.710686 -0.135466 7 6 0 -3.938861 -0.416514 -0.598083 8 6 0 -2.954618 0.561010 -0.515196 9 1 0 -3.138747 1.569485 -0.869969 10 1 0 -4.908568 -0.171879 -1.022664 11 1 0 -4.448463 -2.476448 -0.201511 12 1 0 -2.222632 -3.021899 0.765864 13 1 0 -0.479136 -1.294921 0.911842 14 8 0 -1.001421 2.479716 -0.364667 15 6 0 1.647608 0.240182 0.284371 16 6 0 2.061562 -0.833261 1.077508 17 6 0 3.013001 -1.741789 0.605913 18 6 0 3.567666 -1.574115 -0.661962 19 6 0 3.172391 -0.491854 -1.454713 20 6 0 2.223094 0.411037 -0.982789 21 1 0 1.932968 1.266326 -1.586784 22 1 0 3.608072 -0.350305 -2.440187 23 1 0 4.311004 -2.276838 -1.028925 24 1 0 3.328323 -2.569789 1.235238 25 1 0 1.649494 -0.951055 2.077865 26 8 0 1.289271 2.545284 0.752332 27 1 0 0.621476 3.139354 0.352782 28 1 0 0.418723 1.019724 1.856108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8579493 0.3639469 0.2894217 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 1003.2908066267 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= 4.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000704 0.001197 0.001514 Ang= -0.24 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) = -691.152745475 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000765703 0.004753669 0.003284715 2 6 0.003321321 -0.003997032 -0.001362550 3 6 -0.001705749 -0.000743394 0.000368039 4 6 0.000051309 0.001031462 -0.002240597 5 6 0.000028024 -0.000048236 0.000533984 6 6 -0.000060561 -0.000061075 -0.000240427 7 6 0.000381483 0.000022049 0.000289590 8 6 0.000045962 -0.000096456 0.000093727 9 1 0.000160398 0.000242484 -0.000156234 10 1 0.000180700 0.000037784 0.000044656 11 1 -0.000005000 0.000043893 -0.000020686 12 1 0.000037605 0.000041382 0.000158215 13 1 -0.000087619 -0.000073993 -0.000189428 14 8 -0.001862910 -0.000333804 -0.000977933 15 6 0.000399267 -0.002602058 0.000433546 16 6 0.000438251 -0.000090031 -0.000246465 17 6 -0.000157479 0.000337293 0.000447900 18 6 0.000145436 -0.000600366 -0.000050676 19 6 0.000660507 0.000307930 0.000240675 20 6 0.000310744 0.000462324 0.001566276 21 1 -0.000060198 0.000229057 -0.000116362 22 1 0.000053434 0.000005792 -0.000129389 23 1 -0.000080254 -0.000061140 -0.000041771 24 1 -0.000030410 0.000064360 -0.000007519 25 1 -0.000009838 0.000168481 -0.000346200 26 8 -0.001524130 0.001545767 -0.000070208 27 1 0.000471139 -0.000566872 0.000761656 28 1 -0.000335728 -0.000019271 -0.002026533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753669 RMS 0.001089222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007001855 RMS 0.001157396 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.36D-04 DEPred=-6.72D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.2454D+00 7.3396D-01 Trust test= 1.24D+00 RLast= 2.45D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00587 0.00947 0.01393 0.01598 Eigenvalues --- 0.01786 0.02030 0.02085 0.02098 0.02113 Eigenvalues --- 0.02125 0.02129 0.02135 0.02139 0.02143 Eigenvalues --- 0.02146 0.02148 0.02149 0.02153 0.02159 Eigenvalues --- 0.02172 0.02209 0.03549 0.05486 0.06439 Eigenvalues --- 0.08516 0.15547 0.15940 0.15980 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16169 0.18492 0.21585 0.21940 Eigenvalues --- 0.22000 0.22004 0.22068 0.22410 0.23477 Eigenvalues --- 0.24796 0.25184 0.26869 0.29891 0.31340 Eigenvalues --- 0.33287 0.35019 0.35165 0.35173 0.35183 Eigenvalues --- 0.35185 0.35204 0.35216 0.35238 0.35421 Eigenvalues --- 0.35488 0.40601 0.41637 0.41781 0.41995 Eigenvalues --- 0.42032 0.44421 0.45326 0.45529 0.45914 Eigenvalues --- 0.46046 0.46277 0.46534 0.46633 0.47139 Eigenvalues --- 0.53505 0.95596 1.24821 RFO step: Lambda=-1.41892896D-03 EMin= 1.82305049D-03 Quartic linear search produced a step of 0.46411. Iteration 1 RMS(Cart)= 0.17316021 RMS(Int)= 0.00916959 Iteration 2 RMS(Cart)= 0.01684609 RMS(Int)= 0.00014266 Iteration 3 RMS(Cart)= 0.00013050 RMS(Int)= 0.00012564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94421 -0.00198 -0.00872 -0.00968 -0.01841 2.92580 R2 2.87311 0.00061 0.00312 0.00740 0.01052 2.88363 R3 2.65764 0.00031 0.00026 -0.00224 -0.00199 2.65566 R4 2.09186 -0.00028 -0.00177 -0.00276 -0.00453 2.08733 R5 2.82025 -0.00151 -0.00228 -0.01148 -0.01376 2.80649 R6 2.31774 0.00136 -0.00136 0.00114 -0.00021 2.31753 R7 2.64937 0.00087 -0.00087 0.00113 0.00027 2.64964 R8 2.65970 -0.00002 -0.00142 -0.00245 -0.00387 2.65583 R9 2.63415 0.00039 -0.00026 0.00072 0.00046 2.63461 R10 2.04681 0.00014 0.00053 -0.00201 -0.00147 2.04534 R11 2.63760 -0.00012 0.00069 0.00032 0.00101 2.63861 R12 2.05277 0.00002 -0.00015 -0.00016 -0.00031 2.05246 R13 2.64281 0.00003 0.00046 0.00014 0.00059 2.64340 R14 2.05373 -0.00001 -0.00010 -0.00022 -0.00032 2.05341 R15 2.62608 0.00055 -0.00010 0.00109 0.00099 2.62706 R16 2.05316 0.00000 0.00002 0.00001 0.00003 2.05319 R17 2.04997 -0.00029 0.00071 0.00056 0.00126 2.05124 R18 2.64069 0.00051 -0.00086 -0.00002 -0.00087 2.63982 R19 2.64971 -0.00095 -0.00001 -0.00255 -0.00254 2.64717 R20 2.64093 -0.00029 0.00018 -0.00036 -0.00019 2.64074 R21 2.05658 0.00007 0.00037 0.00082 0.00119 2.05777 R22 2.63431 0.00026 -0.00078 -0.00027 -0.00107 2.63324 R23 2.05369 0.00003 -0.00005 0.00004 -0.00001 2.05368 R24 2.64290 -0.00036 0.00101 0.00066 0.00165 2.64456 R25 2.05367 -0.00002 0.00005 -0.00002 0.00003 2.05370 R26 2.63147 0.00040 -0.00081 -0.00035 -0.00116 2.63031 R27 2.05365 0.00004 -0.00004 0.00003 -0.00001 2.05364 R28 2.05321 -0.00016 -0.00001 -0.00032 -0.00033 2.05288 R29 1.85011 0.00058 -0.00020 0.00224 0.00203 1.85214 A1 2.04375 -0.00700 -0.00773 -0.03688 -0.04441 1.99934 A2 1.88693 0.00009 -0.00768 -0.01148 -0.01904 1.86789 A3 1.81373 0.00386 0.00914 0.04437 0.05372 1.86744 A4 1.89727 0.00425 0.00949 0.02192 0.03085 1.92812 A5 1.88843 0.00049 -0.00232 -0.00278 -0.00458 1.88385 A6 1.93198 -0.00181 -0.00105 -0.01549 -0.01639 1.91558 A7 2.16158 -0.00464 -0.00277 -0.00286 -0.00569 2.15589 A8 2.02949 0.00046 0.00101 -0.00105 -0.00009 2.02940 A9 2.09051 0.00416 0.00259 0.00347 0.00601 2.09652 A10 2.17065 -0.00371 0.00007 -0.00565 -0.00559 2.16507 A11 2.03736 0.00315 -0.00274 0.00054 -0.00220 2.03516 A12 2.07509 0.00056 0.00267 0.00510 0.00777 2.08286 A13 2.10217 -0.00058 -0.00118 -0.00403 -0.00522 2.09695 A14 2.10058 0.00013 0.00095 0.00324 0.00416 2.10474 A15 2.08033 0.00045 0.00019 0.00072 0.00088 2.08121 A16 2.09744 0.00008 -0.00040 0.00042 0.00003 2.09747 A17 2.08692 0.00012 -0.00039 0.00030 -0.00010 2.08682 A18 2.09882 -0.00020 0.00079 -0.00072 0.00007 2.09889 A19 2.09197 0.00034 0.00037 0.00145 0.00182 2.09379 A20 2.09550 -0.00021 -0.00019 -0.00088 -0.00107 2.09443 A21 2.09571 -0.00014 -0.00018 -0.00058 -0.00076 2.09495 A22 2.09460 -0.00001 0.00008 -0.00057 -0.00050 2.09410 A23 2.09758 -0.00019 0.00058 -0.00031 0.00028 2.09786 A24 2.09100 0.00019 -0.00066 0.00088 0.00022 2.09123 A25 2.10510 -0.00040 -0.00155 -0.00236 -0.00390 2.10119 A26 2.06720 0.00007 0.00170 0.00132 0.00302 2.07022 A27 2.11088 0.00032 -0.00016 0.00104 0.00088 2.11176 A28 2.11697 0.00031 -0.00004 0.00424 0.00409 2.12105 A29 2.08589 -0.00015 -0.00042 -0.00309 -0.00363 2.08226 A30 2.07711 -0.00010 0.00058 0.00060 0.00114 2.07825 A31 2.10544 0.00011 0.00000 0.00015 0.00017 2.10562 A32 2.08599 0.00018 0.00075 0.00276 0.00350 2.08949 A33 2.09162 -0.00030 -0.00076 -0.00294 -0.00371 2.08791 A34 2.09394 -0.00003 -0.00019 -0.00018 -0.00038 2.09356 A35 2.09143 -0.00004 -0.00027 -0.00101 -0.00128 2.09015 A36 2.09772 0.00008 0.00049 0.00121 0.00170 2.09942 A37 2.08997 -0.00022 0.00003 -0.00089 -0.00088 2.08909 A38 2.09612 0.00019 0.00002 0.00114 0.00117 2.09729 A39 2.09705 0.00003 -0.00004 -0.00027 -0.00031 2.09675 A40 2.09708 0.00019 0.00010 0.00087 0.00097 2.09805 A41 2.09612 -0.00022 0.00009 -0.00109 -0.00100 2.09512 A42 2.08998 0.00003 -0.00020 0.00021 0.00000 2.08998 A43 2.10256 0.00005 -0.00045 -0.00058 -0.00105 2.10151 A44 2.08140 -0.00015 0.00056 -0.00003 0.00045 2.08186 A45 2.09907 0.00011 0.00001 0.00082 0.00074 2.09982 A46 1.83761 -0.00136 0.00069 -0.01349 -0.01280 1.82481 D1 1.06107 -0.00034 -0.00782 0.17082 0.16240 1.22346 D2 -2.14159 -0.00043 0.00514 0.16264 0.16716 -1.97443 D3 -3.07325 0.00034 -0.00722 0.16395 0.15718 -2.91607 D4 0.00729 0.00025 0.00575 0.15576 0.16194 0.16923 D5 -1.01982 0.00024 -0.00722 0.16319 0.15615 -0.86367 D6 2.06072 0.00015 0.00575 0.15500 0.16091 2.22163 D7 -2.02672 -0.00112 0.01571 -0.06613 -0.05068 -2.07741 D8 1.20181 -0.00184 0.01403 -0.08966 -0.07589 1.12593 D9 2.11289 0.00038 0.02376 -0.04185 -0.01790 2.09500 D10 -0.94175 -0.00034 0.02208 -0.06538 -0.04310 -0.98485 D11 0.01382 -0.00019 0.02090 -0.03426 -0.01330 0.00053 D12 -3.04082 -0.00091 0.01922 -0.05778 -0.03850 -3.07932 D13 0.09122 0.00289 -0.04431 -0.10913 -0.15324 -0.06202 D14 2.32663 -0.00296 -0.05276 -0.14841 -0.20134 2.12529 D15 -1.88468 -0.00081 -0.05040 -0.14749 -0.19793 -2.08260 D16 -0.10236 0.00014 0.02973 0.07106 0.10080 -0.00156 D17 3.02536 0.00012 0.03019 0.06945 0.09966 3.12502 D18 3.10231 0.00037 0.01642 0.07967 0.09608 -3.08479 D19 -0.05315 0.00035 0.01688 0.07806 0.09494 0.04179 D20 3.12761 0.00001 -0.00019 -0.00359 -0.00378 3.12383 D21 -0.02966 0.00000 -0.00477 -0.00935 -0.01412 -0.04379 D22 0.00017 0.00001 -0.00061 -0.00192 -0.00253 -0.00236 D23 3.12608 0.00000 -0.00519 -0.00767 -0.01288 3.11321 D24 -3.12529 -0.00004 0.00140 0.00055 0.00195 -3.12333 D25 0.01359 -0.00001 0.00102 0.00118 0.00220 0.01579 D26 0.00323 -0.00009 0.00182 -0.00105 0.00076 0.00399 D27 -3.14109 -0.00006 0.00143 -0.00042 0.00101 -3.14008 D28 -0.00332 0.00006 -0.00135 0.00256 0.00120 -0.00212 D29 3.13577 0.00003 -0.00120 0.00094 -0.00026 3.13551 D30 -3.12942 0.00008 0.00317 0.00822 0.01138 -3.11804 D31 0.00967 0.00004 0.00332 0.00661 0.00992 0.01959 D32 0.00310 -0.00006 0.00214 -0.00022 0.00191 0.00501 D33 -3.14024 -0.00002 0.00057 -0.00099 -0.00042 -3.14066 D34 -3.13597 -0.00003 0.00198 0.00141 0.00338 -3.13259 D35 0.00388 0.00001 0.00042 0.00064 0.00105 0.00493 D36 0.00028 -0.00002 -0.00094 -0.00273 -0.00367 -0.00338 D37 -3.14101 0.00002 -0.00130 -0.00136 -0.00266 3.13952 D38 -3.13957 -0.00005 0.00063 -0.00196 -0.00133 -3.14090 D39 0.00232 -0.00002 0.00026 -0.00059 -0.00032 0.00200 D40 -0.00346 0.00009 -0.00105 0.00338 0.00234 -0.00113 D41 3.14092 0.00006 -0.00066 0.00274 0.00208 -3.14019 D42 3.13783 0.00006 -0.00068 0.00201 0.00133 3.13916 D43 -0.00097 0.00003 -0.00029 0.00136 0.00108 0.00010 D44 -3.07968 -0.00065 0.00107 -0.02299 -0.02198 -3.10166 D45 0.04429 -0.00067 0.00056 -0.02483 -0.02432 0.01997 D46 -0.02461 0.00006 0.00269 0.00024 0.00294 -0.02167 D47 3.09937 0.00004 0.00218 -0.00160 0.00059 3.09996 D48 3.07999 0.00073 0.00092 0.02795 0.02882 3.10881 D49 -0.04316 0.00061 -0.00471 0.01487 0.01012 -0.03304 D50 0.02335 0.00001 -0.00069 0.00477 0.00409 0.02744 D51 -3.09980 -0.00012 -0.00632 -0.00830 -0.01461 -3.11441 D52 0.01068 -0.00008 -0.00195 -0.00325 -0.00521 0.00547 D53 3.13753 -0.00006 0.00009 -0.00124 -0.00115 3.13639 D54 -3.11324 -0.00007 -0.00145 -0.00146 -0.00294 -3.11618 D55 0.01362 -0.00004 0.00059 0.00055 0.00112 0.01474 D56 0.00484 0.00003 -0.00083 0.00123 0.00041 0.00524 D57 3.13675 -0.00001 -0.00010 -0.00159 -0.00169 3.13506 D58 -3.12196 0.00000 -0.00287 -0.00077 -0.00365 -3.12562 D59 0.00995 -0.00003 -0.00215 -0.00359 -0.00575 0.00420 D60 -0.00605 0.00004 0.00282 0.00376 0.00659 0.00054 D61 3.13141 -0.00002 0.00205 -0.00006 0.00199 3.13339 D62 -3.13796 0.00008 0.00210 0.00658 0.00868 -3.12928 D63 -0.00050 0.00002 0.00132 0.00275 0.00407 0.00357 D64 -0.00819 -0.00007 -0.00206 -0.00681 -0.00887 -0.01706 D65 3.11477 0.00006 0.00364 0.00640 0.01002 3.12479 D66 3.13752 0.00000 -0.00129 -0.00299 -0.00428 3.13324 D67 -0.02271 0.00012 0.00441 0.01021 0.01461 -0.00809 Item Value Threshold Converged? Maximum Force 0.007002 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.700937 0.001800 NO RMS Displacement 0.177254 0.001200 NO Predicted change in Energy=-1.004899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467500 0.343009 0.119747 2 6 0 0.529111 -0.308112 1.523092 3 6 0 1.567792 0.017410 2.533436 4 6 0 2.600717 0.942913 2.327330 5 6 0 3.521496 1.201889 3.341640 6 6 0 3.418204 0.542982 4.568347 7 6 0 2.392148 -0.384073 4.779264 8 6 0 1.473735 -0.645716 3.768983 9 1 0 0.670374 -1.360863 3.915326 10 1 0 2.309369 -0.900387 5.731655 11 1 0 4.136883 0.747627 5.357245 12 1 0 4.321248 1.916397 3.169828 13 1 0 2.707883 1.445725 1.374875 14 8 0 -0.377404 -1.085947 1.800974 15 6 0 1.585068 -0.084483 -0.827258 16 6 0 2.490865 0.840094 -1.352722 17 6 0 3.477953 0.436049 -2.255602 18 6 0 3.560569 -0.899508 -2.644400 19 6 0 2.648207 -1.828550 -2.131654 20 6 0 1.661876 -1.421581 -1.237833 21 1 0 0.943117 -2.138348 -0.850853 22 1 0 2.702724 -2.870101 -2.436945 23 1 0 4.323019 -1.216414 -3.351018 24 1 0 4.172136 1.168347 -2.659207 25 1 0 2.416054 1.889230 -1.070800 26 8 0 -0.787844 0.025507 -0.426340 27 1 0 -1.204761 -0.560901 0.239185 28 1 0 0.545304 1.434982 0.266757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548268 0.000000 3 C 2.672556 1.485133 0.000000 4 C 3.127927 2.550180 1.402130 0.000000 5 C 4.521633 3.813344 2.423457 1.394176 0.000000 6 C 5.341974 4.283083 2.800199 2.418757 1.396294 7 C 5.093528 3.752244 2.425798 2.795778 2.420220 8 C 3.912418 2.459739 1.405404 2.423261 2.790984 9 H 4.165424 2.617446 2.148166 3.399314 3.876301 10 H 6.035895 4.607832 3.408943 3.882276 3.406022 11 H 6.407767 5.369482 3.886817 3.402694 2.155857 12 H 5.160419 4.694730 3.404800 2.148884 1.086114 13 H 2.794753 2.800886 2.163828 1.082347 2.142332 14 O 2.362690 1.226383 2.353229 3.641776 4.775905 15 C 1.525951 2.586349 3.362283 3.469656 4.773282 16 C 2.551325 3.665673 4.078124 3.683126 4.819765 17 C 3.835852 4.850564 5.172896 4.693582 5.649560 18 C 4.330292 5.187241 5.623333 5.388314 6.344295 19 C 3.813129 4.489929 5.132049 5.250314 6.316894 20 C 2.526526 3.185228 4.037575 4.379799 5.595745 21 H 2.706549 3.026017 4.060902 4.726802 5.948296 22 H 4.675144 5.193291 5.859221 6.103097 7.116427 23 H 5.416921 6.243052 6.613652 6.314479 7.161167 24 H 4.704051 5.739616 5.922061 5.233137 6.036110 25 H 2.757727 3.888076 4.148948 3.532266 4.600442 26 O 1.405314 2.376122 3.782772 4.461690 5.843968 27 H 1.904672 2.172240 3.644870 4.593851 5.922006 28 H 1.104568 2.148725 2.862311 2.951748 4.285669 6 7 8 9 10 6 C 0.000000 7 C 1.398824 0.000000 8 C 2.415150 1.390183 0.000000 9 H 3.406117 2.159864 1.085468 0.000000 10 H 2.160119 1.086499 2.148307 2.489457 0.000000 11 H 1.086618 2.158451 3.399462 4.305990 2.489165 12 H 2.158150 3.406446 3.877079 4.962367 4.306378 13 H 3.393783 3.877849 3.410132 4.299101 4.964331 14 O 4.971761 4.127137 2.737440 2.375690 4.764812 15 C 5.732945 5.672233 4.631718 4.995790 6.649034 16 C 6.000607 6.253766 5.429000 5.992556 7.297302 17 C 6.825048 7.165257 6.440708 7.013682 8.182171 18 C 7.356953 7.532707 6.749130 7.183040 8.468990 19 C 7.148921 7.064904 6.131557 6.379382 7.925145 20 C 6.376199 6.149405 5.070066 5.248029 7.018878 21 H 6.533247 6.072511 4.883891 4.836872 6.835833 22 H 7.825290 7.638748 6.706105 6.838098 8.411928 23 H 8.162751 8.397770 7.690158 8.134029 9.308577 24 H 7.293629 7.804436 7.203736 7.866621 8.840596 25 H 5.883593 6.276283 5.544133 6.202576 7.353009 26 O 6.550230 6.113789 4.813108 4.785236 6.954920 27 H 6.428997 5.794940 4.431817 4.203579 6.529286 28 H 5.249085 5.204086 4.178143 4.598309 6.199273 11 12 13 14 15 11 H 0.000000 12 H 2.486927 0.000000 13 H 4.288199 2.458930 0.000000 14 O 6.032234 5.741530 4.013717 0.000000 15 C 6.741828 5.240888 2.907171 3.429553 0.000000 16 C 6.909528 4.996218 2.802440 4.677863 1.396933 17 C 7.647660 5.686639 3.846142 5.799660 2.427783 18 C 8.189720 6.504860 4.730936 5.941695 2.805151 19 C 8.058316 6.702941 4.797935 5.017105 2.423527 20 C 7.370629 6.135294 4.017688 3.675005 1.400822 21 H 7.554434 6.634652 4.573165 3.143805 2.151980 22 H 8.711726 7.547589 5.758155 5.534469 3.405864 23 H 8.928939 7.234359 5.659480 6.975244 3.891916 24 H 8.027562 5.878730 4.300557 6.758208 3.408598 25 H 6.751613 4.649025 2.502636 4.990207 2.155317 26 O 7.630482 6.527688 4.181089 2.522839 2.409055 27 H 7.512652 6.727737 4.541489 1.843740 3.024470 28 H 6.267772 4.787205 2.429977 3.091973 2.141671 16 17 18 19 20 16 C 0.000000 17 C 1.397421 0.000000 18 C 2.416385 1.393450 0.000000 19 C 2.784449 2.415006 1.399440 0.000000 20 C 2.411555 2.790121 2.419922 1.391901 0.000000 21 H 3.393893 3.876368 3.406257 2.154938 1.086335 22 H 3.871172 3.400661 2.159206 1.086739 2.149289 23 H 3.402823 2.155159 1.086770 2.160221 3.404310 24 H 2.154374 1.086760 2.156446 3.403243 3.876781 25 H 1.088927 2.154789 3.400469 3.873137 3.399728 26 O 3.503094 4.659588 4.968313 4.260524 2.958667 27 H 4.260822 5.398673 5.580151 4.698209 3.337658 28 H 2.600348 3.995071 4.797552 4.563466 3.416209 21 22 23 24 25 21 H 0.000000 22 H 2.479388 0.000000 23 H 4.304013 2.489090 0.000000 24 H 4.962957 4.303212 2.487660 0.000000 25 H 4.294100 4.959814 4.298946 2.475184 0.000000 26 O 2.803337 4.960961 6.018059 5.558163 3.762147 27 H 2.879218 5.269014 6.623866 6.348385 4.563935 28 H 3.765102 5.522518 5.864242 4.667577 2.344164 26 27 28 26 O 0.000000 27 H 0.980111 0.000000 28 H 2.060167 2.654626 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 0.669309 1.189611 0.908707 2 6 0 -0.650401 1.333839 0.112029 3 6 0 -1.687276 0.272793 0.043546 4 6 0 -1.584071 -0.968455 0.687456 5 6 0 -2.617752 -1.898384 0.585162 6 6 0 -3.761722 -1.597416 -0.156719 7 6 0 -3.869504 -0.362279 -0.804429 8 6 0 -2.839513 0.566155 -0.705754 9 1 0 -2.906447 1.529979 -1.200529 10 1 0 -4.757128 -0.124893 -1.384302 11 1 0 -4.566044 -2.323954 -0.233842 12 1 0 -2.525456 -2.859215 1.083088 13 1 0 -0.694751 -1.225926 1.248074 14 8 0 -0.841265 2.416833 -0.430844 15 6 0 1.663162 0.195626 0.314757 16 6 0 2.083257 -0.930819 1.026139 17 6 0 3.030099 -1.803657 0.483523 18 6 0 3.568948 -1.549839 -0.776207 19 6 0 3.161972 -0.416231 -1.488763 20 6 0 2.223799 0.454889 -0.942530 21 1 0 1.918308 1.343615 -1.487475 22 1 0 3.584230 -0.208767 -2.468384 23 1 0 4.310012 -2.223039 -1.198930 24 1 0 3.350242 -2.673067 1.051574 25 1 0 1.683272 -1.121234 2.020883 26 8 0 1.243212 2.469863 0.989319 27 1 0 0.647289 3.040656 0.460462 28 1 0 0.399056 0.837269 1.920087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8630148 0.3571827 0.2932858 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 1003.6965073878 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= 4.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.011358 0.003863 0.008700 Ang= -1.70 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) = -691.153596593 A.U. after 15 cycles NFock= 15 Conv=0.50D-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 -0.000614917 0.005779186 -0.000086543 2 6 0.002081570 0.000808067 0.000412813 3 6 0.000064803 -0.002426197 -0.000459064 4 6 0.000777064 -0.000809246 -0.000065167 5 6 -0.000081255 0.000120626 -0.000023730 6 6 -0.000292336 -0.000218792 -0.000359362 7 6 0.000232342 0.000195272 0.000297594 8 6 0.001314406 0.000272252 0.002239839 9 1 0.000468264 0.000739273 -0.000353706 10 1 0.000286431 0.000095586 0.000055920 11 1 0.000065645 0.000080277 0.000025977 12 1 0.000126411 0.000122696 0.000298333 13 1 -0.000641044 0.000756653 -0.001281114 14 8 -0.001782057 -0.002886094 0.000663388 15 6 -0.001178913 -0.001960462 0.001853201 16 6 0.000220632 0.000700894 0.000538029 17 6 -0.000280428 0.000569828 0.000489438 18 6 -0.000495022 -0.001217772 0.000089031 19 6 0.000800377 0.000177219 -0.001251336 20 6 0.001262222 -0.000225198 0.001831754 21 1 -0.000330251 -0.000017634 -0.000244851 22 1 0.000077138 -0.000048879 -0.000134471 23 1 0.000075229 -0.000096365 0.000201391 24 1 0.000000705 -0.000025512 -0.000151094 25 1 -0.000116354 -0.000361592 0.000049463 26 8 -0.001532590 0.001503113 -0.003443463 27 1 -0.000271289 -0.000720808 -0.001225491 28 1 -0.000236782 -0.000906393 0.000033222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779186 RMS 0.001135201 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 0.009161126 RMS 0.001793646 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.51D-04 DEPred=-1.00D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 2.2454D+00 1.6981D+00 Trust test= 8.47D-01 RLast= 5.66D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00560 0.01094 0.01472 0.01591 Eigenvalues --- 0.01833 0.02032 0.02086 0.02099 0.02113 Eigenvalues --- 0.02125 0.02133 0.02138 0.02139 0.02143 Eigenvalues --- 0.02146 0.02148 0.02149 0.02155 0.02167 Eigenvalues --- 0.02175 0.02209 0.03603 0.06025 0.06407 Eigenvalues --- 0.08304 0.15107 0.15953 0.15980 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16114 0.18104 0.21794 0.21948 Eigenvalues --- 0.22000 0.22003 0.22271 0.22714 0.23543 Eigenvalues --- 0.24802 0.25516 0.26755 0.30215 0.32450 Eigenvalues --- 0.33285 0.35028 0.35170 0.35173 0.35180 Eigenvalues --- 0.35184 0.35205 0.35216 0.35237 0.35423 Eigenvalues --- 0.35467 0.41330 0.41707 0.41986 0.42001 Eigenvalues --- 0.43880 0.44434 0.45500 0.45708 0.45973 Eigenvalues --- 0.46128 0.46332 0.46558 0.46893 0.47604 Eigenvalues --- 0.53453 0.95783 1.20401 RFO step: Lambda=-1.23249897D-03 EMin= 1.75517917D-03 Quartic linear search produced a step of 0.00851. Iteration 1 RMS(Cart)= 0.10393968 RMS(Int)= 0.00356922 Iteration 2 RMS(Cart)= 0.00554143 RMS(Int)= 0.00007783 Iteration 3 RMS(Cart)= 0.00002235 RMS(Int)= 0.00007664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92580 0.00274 -0.00016 -0.00487 -0.00503 2.92077 R2 2.88363 -0.00130 0.00009 0.00816 0.00825 2.89188 R3 2.65566 0.00325 -0.00002 0.00440 0.00439 2.66005 R4 2.08733 -0.00091 -0.00004 -0.00733 -0.00737 2.07997 R5 2.80649 0.00165 -0.00012 0.00865 0.00853 2.81503 R6 2.31753 0.00330 0.00000 0.00183 0.00183 2.31936 R7 2.64964 0.00049 0.00000 0.00026 0.00026 2.64990 R8 2.65583 0.00133 -0.00003 0.00289 0.00286 2.65868 R9 2.63461 0.00000 0.00000 0.00014 0.00015 2.63476 R10 2.04534 0.00142 -0.00001 0.00062 0.00060 2.04594 R11 2.63861 -0.00034 0.00001 -0.00051 -0.00050 2.63811 R12 2.05246 0.00013 0.00000 0.00009 0.00009 2.05255 R13 2.64340 -0.00028 0.00000 -0.00135 -0.00135 2.64204 R14 2.05341 0.00008 0.00000 0.00016 0.00016 2.05357 R15 2.62706 0.00051 0.00001 0.00175 0.00176 2.62882 R16 2.05319 -0.00002 0.00000 0.00007 0.00007 2.05326 R17 2.05124 -0.00088 0.00001 -0.00230 -0.00229 2.04894 R18 2.63982 -0.00019 -0.00001 -0.00185 -0.00186 2.63797 R19 2.64717 0.00045 -0.00002 0.00091 0.00089 2.64806 R20 2.64074 -0.00004 0.00000 0.00077 0.00077 2.64152 R21 2.05777 -0.00033 0.00001 0.00000 0.00001 2.05778 R22 2.63324 0.00085 -0.00001 -0.00006 -0.00007 2.63317 R23 2.05368 0.00004 0.00000 0.00004 0.00004 2.05372 R24 2.64456 -0.00095 0.00001 -0.00019 -0.00018 2.64437 R25 2.05370 -0.00005 0.00000 -0.00011 -0.00011 2.05359 R26 2.63031 0.00084 -0.00001 0.00061 0.00060 2.63092 R27 2.05364 0.00009 0.00000 0.00019 0.00019 2.05383 R28 2.05288 0.00014 0.00000 0.00007 0.00007 2.05295 R29 1.85214 -0.00029 0.00002 0.00047 0.00049 1.85263 A1 1.99934 -0.00916 -0.00038 -0.04508 -0.04534 1.95400 A2 1.86789 0.00830 -0.00016 0.01933 0.01924 1.88714 A3 1.86744 0.00064 0.00046 0.02666 0.02706 1.89451 A4 1.92812 -0.00059 0.00026 0.01689 0.01734 1.94546 A5 1.88385 0.00268 -0.00004 0.00145 0.00164 1.88549 A6 1.91558 -0.00181 -0.00014 -0.01929 -0.01966 1.89592 A7 2.15589 -0.00861 -0.00005 -0.00490 -0.00516 2.15073 A8 2.02940 0.00464 0.00000 -0.00915 -0.00936 2.02004 A9 2.09652 0.00402 0.00005 0.01591 0.01575 2.11228 A10 2.16507 -0.00581 -0.00005 -0.00909 -0.00916 2.15590 A11 2.03516 0.00666 -0.00002 0.01311 0.01306 2.04823 A12 2.08286 -0.00086 0.00007 -0.00415 -0.00410 2.07877 A13 2.09695 0.00057 -0.00004 0.00247 0.00242 2.09937 A14 2.10474 -0.00089 0.00004 -0.00098 -0.00095 2.10379 A15 2.08121 0.00032 0.00001 -0.00131 -0.00131 2.07989 A16 2.09747 -0.00008 0.00000 0.00039 0.00039 2.09786 A17 2.08682 0.00035 0.00000 0.00087 0.00087 2.08769 A18 2.09889 -0.00027 0.00000 -0.00126 -0.00126 2.09763 A19 2.09379 0.00028 0.00002 -0.00043 -0.00042 2.09336 A20 2.09443 -0.00021 -0.00001 -0.00014 -0.00015 2.09428 A21 2.09495 -0.00007 -0.00001 0.00059 0.00058 2.09554 A22 2.09410 0.00002 0.00000 -0.00020 -0.00021 2.09389 A23 2.09786 -0.00031 0.00000 -0.00130 -0.00130 2.09656 A24 2.09123 0.00029 0.00000 0.00150 0.00150 2.09273 A25 2.10119 0.00006 -0.00003 0.00195 0.00192 2.10311 A26 2.07022 -0.00034 0.00003 -0.00041 -0.00039 2.06984 A27 2.11176 0.00029 0.00001 -0.00154 -0.00153 2.11023 A28 2.12105 -0.00090 0.00003 0.00032 0.00033 2.12139 A29 2.08226 0.00089 -0.00003 0.00071 0.00066 2.08292 A30 2.07825 0.00003 0.00001 -0.00038 -0.00039 2.07786 A31 2.10562 -0.00021 0.00000 0.00007 0.00008 2.10570 A32 2.08949 -0.00010 0.00003 0.00152 0.00154 2.09103 A33 2.08791 0.00031 -0.00003 -0.00163 -0.00166 2.08625 A34 2.09356 0.00021 0.00000 0.00058 0.00057 2.09414 A35 2.09015 0.00000 -0.00001 -0.00055 -0.00056 2.08959 A36 2.09942 -0.00021 0.00001 -0.00004 -0.00002 2.09940 A37 2.08909 0.00011 -0.00001 -0.00034 -0.00036 2.08874 A38 2.09729 0.00002 0.00001 0.00106 0.00108 2.09836 A39 2.09675 -0.00014 0.00000 -0.00074 -0.00074 2.09600 A40 2.09805 -0.00024 0.00001 -0.00047 -0.00047 2.09758 A41 2.09512 -0.00001 -0.00001 -0.00085 -0.00086 2.09426 A42 2.08998 0.00025 0.00000 0.00134 0.00134 2.09132 A43 2.10151 0.00011 -0.00001 0.00066 0.00065 2.10216 A44 2.08186 -0.00005 0.00000 -0.00020 -0.00020 2.08166 A45 2.09982 -0.00005 0.00001 -0.00046 -0.00045 2.09936 A46 1.82481 0.00182 -0.00011 -0.00138 -0.00149 1.82333 D1 1.22346 -0.00157 0.00138 0.02643 0.02785 1.25131 D2 -1.97443 -0.00035 0.00142 0.06495 0.06620 -1.90823 D3 -2.91607 -0.00221 0.00134 0.03269 0.03394 -2.88213 D4 0.16923 -0.00098 0.00138 0.07121 0.07228 0.24151 D5 -0.86367 0.00021 0.00133 0.03352 0.03522 -0.82844 D6 2.22163 0.00143 0.00137 0.07204 0.07357 2.29520 D7 -2.07741 0.00237 -0.00043 0.01647 0.01591 -2.06150 D8 1.12593 0.00181 -0.00065 0.00402 0.00323 1.12916 D9 2.09500 -0.00155 -0.00015 0.01038 0.01027 2.10527 D10 -0.98485 -0.00211 -0.00037 -0.00207 -0.00240 -0.98725 D11 0.00053 -0.00065 -0.00011 0.02305 0.02304 0.02356 D12 -3.07932 -0.00121 -0.00033 0.01060 0.01036 -3.06896 D13 -0.06202 0.00291 -0.00130 -0.15791 -0.15940 -0.22142 D14 2.12529 -0.00327 -0.00171 -0.19017 -0.19180 1.93349 D15 -2.08260 -0.00146 -0.00168 -0.19002 -0.19160 -2.27420 D16 -0.00156 0.00044 0.00086 0.08960 0.09063 0.08907 D17 3.12502 0.00041 0.00085 0.07847 0.07947 -3.07870 D18 -3.08479 -0.00082 0.00082 0.05046 0.05113 -3.03366 D19 0.04179 -0.00086 0.00081 0.03934 0.03998 0.08176 D20 3.12383 -0.00003 -0.00003 -0.00891 -0.00887 3.11496 D21 -0.04379 0.00031 -0.00012 -0.00056 -0.00062 -0.04441 D22 -0.00236 -0.00005 -0.00002 0.00237 0.00233 -0.00003 D23 3.11321 0.00028 -0.00011 0.01072 0.01059 3.12379 D24 -3.12333 0.00003 0.00002 0.00382 0.00390 -3.11944 D25 0.01579 0.00000 0.00002 0.00423 0.00430 0.02009 D26 0.00399 -0.00005 0.00001 -0.00681 -0.00680 -0.00281 D27 -3.14008 -0.00008 0.00001 -0.00640 -0.00640 3.13671 D28 -0.00212 0.00013 0.00001 0.00309 0.00311 0.00099 D29 3.13551 0.00016 0.00000 0.00548 0.00548 3.14098 D30 -3.11804 -0.00018 0.00010 -0.00515 -0.00503 -3.12307 D31 0.01959 -0.00015 0.00008 -0.00277 -0.00267 0.01692 D32 0.00501 -0.00011 0.00002 -0.00416 -0.00415 0.00086 D33 -3.14066 -0.00002 0.00000 0.00018 0.00017 -3.14049 D34 -3.13259 -0.00014 0.00003 -0.00657 -0.00654 -3.13912 D35 0.00493 -0.00005 0.00001 -0.00223 -0.00221 0.00272 D36 -0.00338 0.00001 -0.00003 -0.00027 -0.00030 -0.00369 D37 3.13952 0.00003 -0.00002 0.00151 0.00150 3.14102 D38 -3.14090 -0.00008 -0.00001 -0.00461 -0.00462 3.13766 D39 0.00200 -0.00005 0.00000 -0.00283 -0.00283 -0.00083 D40 -0.00113 0.00007 0.00002 0.00577 0.00580 0.00468 D41 -3.14019 0.00010 0.00002 0.00535 0.00539 -3.13480 D42 3.13916 0.00004 0.00001 0.00399 0.00401 -3.14002 D43 0.00010 0.00008 0.00001 0.00357 0.00359 0.00369 D44 -3.10166 -0.00037 -0.00019 -0.01026 -0.01044 -3.11210 D45 0.01997 -0.00034 -0.00021 -0.01254 -0.01275 0.00723 D46 -0.02167 0.00022 0.00002 0.00221 0.00223 -0.01944 D47 3.09996 0.00024 0.00001 -0.00007 -0.00007 3.09989 D48 3.10881 0.00018 0.00025 0.00637 0.00662 3.11543 D49 -0.03304 0.00050 0.00009 0.01009 0.01017 -0.02286 D50 0.02744 -0.00034 0.00003 -0.00580 -0.00576 0.02167 D51 -3.11441 -0.00001 -0.00012 -0.00208 -0.00221 -3.11662 D52 0.00547 -0.00005 -0.00004 0.00054 0.00050 0.00597 D53 3.13639 -0.00005 -0.00001 -0.00051 -0.00051 3.13587 D54 -3.11618 -0.00007 -0.00003 0.00279 0.00276 -3.11342 D55 0.01474 -0.00007 0.00001 0.00174 0.00174 0.01649 D56 0.00524 0.00000 0.00000 0.00027 0.00028 0.00552 D57 3.13506 0.00006 -0.00001 -0.00193 -0.00195 3.13311 D58 -3.12562 0.00000 -0.00003 0.00133 0.00130 -3.12432 D59 0.00420 0.00007 -0.00005 -0.00088 -0.00093 0.00328 D60 0.00054 -0.00012 0.00006 -0.00387 -0.00381 -0.00327 D61 3.13339 0.00000 0.00002 -0.00142 -0.00140 3.13199 D62 -3.12928 -0.00019 0.00007 -0.00167 -0.00160 -3.13088 D63 0.00357 -0.00007 0.00003 0.00078 0.00081 0.00438 D64 -0.01706 0.00029 -0.00008 0.00667 0.00660 -0.01046 D65 3.12479 -0.00004 0.00009 0.00292 0.00300 3.12779 D66 3.13324 0.00018 -0.00004 0.00424 0.00420 3.13745 D67 -0.00809 -0.00016 0.00012 0.00049 0.00061 -0.00748 Item Value Threshold Converged? Maximum Force 0.009161 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.338598 0.001800 NO RMS Displacement 0.104730 0.001200 NO Predicted change in Energy=-7.035451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445940 0.397537 0.115124 2 6 0 0.517213 -0.284457 1.500296 3 6 0 1.563788 0.030684 2.512431 4 6 0 2.518755 1.044458 2.349154 5 6 0 3.449049 1.302704 3.355041 6 6 0 3.436937 0.552340 4.532199 7 6 0 2.490124 -0.462025 4.703413 8 6 0 1.558712 -0.719407 3.702702 9 1 0 0.813801 -1.498159 3.822120 10 1 0 2.478345 -1.048222 5.618180 11 1 0 4.162910 0.757140 5.314467 12 1 0 4.184297 2.090149 3.216888 13 1 0 2.554215 1.624903 1.435923 14 8 0 -0.364833 -1.104527 1.736666 15 6 0 1.568855 -0.072206 -0.812385 16 6 0 2.524838 0.815295 -1.309494 17 6 0 3.521853 0.372570 -2.183497 18 6 0 3.563643 -0.964908 -2.572099 19 6 0 2.600321 -1.857286 -2.088536 20 6 0 1.607140 -1.412266 -1.220305 21 1 0 0.850873 -2.100805 -0.853999 22 1 0 2.622741 -2.899683 -2.395341 23 1 0 4.332282 -1.311693 -3.257576 24 1 0 4.255398 1.077537 -2.565639 25 1 0 2.483191 1.867300 -1.031425 26 8 0 -0.821984 0.135498 -0.437272 27 1 0 -1.196163 -0.569617 0.131878 28 1 0 0.551099 1.484318 0.254137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545605 0.000000 3 C 2.670438 1.489648 0.000000 4 C 3.115438 2.548086 1.402268 0.000000 5 C 4.509440 3.815078 2.425332 1.394255 0.000000 6 C 5.336720 4.291557 2.803619 2.418868 1.396028 7 C 5.096070 3.766148 2.429252 2.795147 2.419073 8 C 3.918742 2.474772 1.406915 2.421775 2.789835 9 H 4.179808 2.636646 2.148285 3.397262 3.873955 10 H 6.041897 4.624538 3.412643 3.881684 3.404544 11 H 6.401433 5.378098 3.890319 3.402775 2.155595 12 H 5.144043 4.693927 3.406571 2.149527 1.086161 13 H 2.774123 2.792700 2.163642 1.082666 2.141857 14 O 2.354347 1.227352 2.368564 3.648062 4.791617 15 C 1.530316 2.549410 3.326411 3.484907 4.774196 16 C 2.554579 3.624214 4.018250 3.665823 4.780127 17 C 3.839990 4.798945 5.099279 4.690690 5.616570 18 C 4.335608 5.131096 5.553653 5.417387 6.347140 19 C 3.818600 4.437662 5.080130 5.302817 6.351252 20 C 2.531233 3.140312 4.002161 4.428043 5.630051 21 H 2.710145 2.992182 4.047758 4.789019 6.004200 22 H 4.681085 5.142824 5.813317 6.170680 7.170058 23 H 5.422198 6.184441 6.539076 6.346319 7.165325 24 H 4.707532 5.688662 5.841870 5.212697 5.979577 25 H 2.761371 3.860666 4.096019 3.479461 4.526890 26 O 1.407636 2.392484 3.795212 4.444200 5.829728 27 H 1.905826 2.211230 3.693876 4.617593 5.955867 28 H 1.100670 2.163937 2.870275 2.907618 4.248141 6 7 8 9 10 6 C 0.000000 7 C 1.398108 0.000000 8 C 2.415189 1.391114 0.000000 9 H 3.404351 2.158775 1.084254 0.000000 10 H 2.158715 1.086538 2.150093 2.489776 0.000000 11 H 1.086703 2.158231 3.399974 4.304649 2.487836 12 H 2.157185 3.404934 3.875993 4.960091 4.304166 13 H 3.393599 3.877611 3.409561 4.298428 4.964134 14 O 5.001367 4.167154 2.777344 2.427599 4.811755 15 C 5.695996 5.605776 4.561248 4.907349 6.567492 16 C 5.918315 6.147178 5.330180 5.883296 7.174087 17 C 6.718639 7.013598 6.300293 6.848402 7.998358 18 C 7.265614 7.371459 6.591900 6.980832 8.262293 19 C 7.095094 6.934657 5.993176 6.185182 7.750029 20 C 6.348160 6.064079 4.971760 5.105175 6.903362 21 H 6.537434 6.021427 4.813816 4.714939 6.756161 22 H 7.782685 7.506802 6.562918 6.625205 8.225891 23 H 8.059583 8.215403 7.515915 7.908007 9.071139 24 H 7.164148 7.637117 7.056431 7.699497 8.640119 25 H 5.795918 6.189845 5.473361 6.137595 7.260685 26 O 6.558034 6.144407 4.851593 4.846343 6.997276 27 H 6.487467 5.873604 4.512489 4.303490 6.620467 28 H 5.243898 5.229162 4.214771 4.657755 6.237067 11 12 13 14 15 11 H 0.000000 12 H 2.485400 0.000000 13 H 4.287659 2.458751 0.000000 14 O 6.063573 5.752530 4.007627 0.000000 15 C 6.704868 5.267956 2.984293 3.361919 0.000000 16 C 6.823747 4.986701 2.862454 4.616818 1.395951 17 C 7.535139 5.705530 3.950300 5.714528 2.427340 18 C 8.094597 6.575025 4.877531 5.832485 2.805832 19 C 8.005084 6.799908 4.954753 4.898057 2.424664 20 C 7.344490 6.212674 4.144501 3.567500 1.401294 21 H 7.562236 6.726659 4.693189 3.030191 2.152311 22 H 8.670964 7.670331 5.929178 5.405707 3.407499 23 H 8.819790 7.315266 5.814986 6.859174 3.892534 24 H 7.887159 5.870950 4.382480 6.679653 3.407832 25 H 6.657647 4.581657 2.480244 4.960376 2.155383 26 O 7.636629 6.498953 4.138345 2.544141 2.428983 27 H 7.572264 6.748406 4.536715 1.884830 2.963844 28 H 6.259466 4.727055 2.329990 3.120728 2.143843 16 17 18 19 20 16 C 0.000000 17 C 1.397830 0.000000 18 C 2.417109 1.393415 0.000000 19 C 2.784833 2.414642 1.399343 0.000000 20 C 2.410840 2.789176 2.419789 1.392220 0.000000 21 H 3.393122 3.875472 3.406061 2.154983 1.086373 22 H 3.871655 3.400135 2.158679 1.086841 2.150480 23 H 3.403816 2.155733 1.086713 2.159633 3.403967 24 H 2.154416 1.086783 2.156420 3.402953 3.875862 25 H 1.088931 2.154137 3.400361 3.873467 3.399808 26 O 3.524785 4.687689 5.000211 4.290691 2.984854 27 H 4.223906 5.339321 5.488488 4.582753 3.224432 28 H 2.605412 4.000428 4.802264 4.566590 3.417513 21 22 23 24 25 21 H 0.000000 22 H 2.480616 0.000000 23 H 4.303497 2.487507 0.000000 24 H 4.962092 4.302655 2.488596 0.000000 25 H 4.294392 4.960229 4.298940 2.473510 0.000000 26 O 2.823679 4.991241 6.051028 5.585444 3.778405 27 H 2.739863 5.138100 6.527081 6.301525 4.563933 28 H 3.764431 5.525477 5.869170 4.673161 2.352089 26 27 28 26 O 0.000000 27 H 0.980371 0.000000 28 H 2.045170 2.699356 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 0.685753 1.196533 0.946000 2 6 0 -0.604434 1.352201 0.109292 3 6 0 -1.663143 0.306591 0.039394 4 6 0 -1.641543 -0.869639 0.802528 5 6 0 -2.685259 -1.789122 0.706853 6 6 0 -3.759335 -1.545439 -0.150978 7 6 0 -3.788856 -0.376623 -0.917596 8 6 0 -2.750366 0.543967 -0.821425 9 1 0 -2.760833 1.458239 -1.404181 10 1 0 -4.623098 -0.184222 -1.586615 11 1 0 -4.571554 -2.263878 -0.222173 12 1 0 -2.657147 -2.696935 1.302530 13 1 0 -0.808453 -1.083563 1.460072 14 8 0 -0.723774 2.414563 -0.493648 15 6 0 1.648113 0.178761 0.329662 16 6 0 2.016637 -0.983031 1.010182 17 6 0 2.924383 -1.882791 0.444180 18 6 0 3.476112 -1.620276 -0.808132 19 6 0 3.121742 -0.450800 -1.489972 20 6 0 2.219380 0.444436 -0.922015 21 1 0 1.952893 1.359074 -1.444152 22 1 0 3.555801 -0.236532 -2.463063 23 1 0 4.188193 -2.313145 -1.248381 24 1 0 3.204864 -2.780028 0.989518 25 1 0 1.610169 -1.182227 2.000573 26 8 0 1.284971 2.464513 1.066834 27 1 0 0.813733 3.021541 0.412019 28 1 0 0.410759 0.840453 1.950520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8450726 0.3626493 0.2997748 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.0094063756 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.004930 0.002530 0.010071 Ang= 1.32 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) = -691.154312349 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.002360235 0.005764403 -0.001996434 2 6 -0.001377389 -0.000189731 -0.000199821 3 6 -0.001423231 -0.002314345 -0.000147760 4 6 0.000805138 -0.000547799 -0.000344556 5 6 0.000007582 0.000164613 -0.000173894 6 6 -0.000187375 0.000114289 -0.000339904 7 6 -0.000431175 -0.000079566 -0.000254667 8 6 0.000931484 0.000722826 0.000426283 9 1 -0.000395113 -0.000086051 -0.000343770 10 1 0.000024634 0.000028241 -0.000075935 11 1 0.000058732 -0.000018254 -0.000039367 12 1 0.000118432 0.000042406 0.000120854 13 1 -0.000571891 0.000742496 -0.000925026 14 8 0.001041174 -0.002527683 0.002728668 15 6 -0.002501271 -0.001674038 0.001287777 16 6 0.000914499 0.000939989 -0.000236481 17 6 -0.000467150 0.000847423 0.000549867 18 6 -0.000777833 -0.001190085 -0.000032809 19 6 0.000812444 0.000173182 -0.000937549 20 6 0.000892450 0.000127541 0.001415966 21 1 -0.000112034 -0.000259416 -0.000143230 22 1 -0.000027765 -0.000016582 0.000003696 23 1 0.000163983 -0.000019080 0.000226441 24 1 0.000037848 -0.000050023 -0.000138421 25 1 -0.000081024 -0.000424480 0.000164910 26 8 0.000429590 -0.000809276 -0.000736407 27 1 -0.000200853 0.000873224 -0.000391672 28 1 -0.000044120 -0.000334225 0.000533241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764403 RMS 0.001066536 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 0.006942599 RMS 0.001099770 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.16D-04 DEPred=-7.04D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.8559D+00 1.1336D+00 Trust test= 1.02D+00 RLast= 3.78D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00598 0.01093 0.01518 0.01593 Eigenvalues --- 0.01861 0.02049 0.02086 0.02111 0.02116 Eigenvalues --- 0.02127 0.02132 0.02137 0.02140 0.02144 Eigenvalues --- 0.02146 0.02148 0.02149 0.02155 0.02165 Eigenvalues --- 0.02178 0.02239 0.03627 0.06251 0.06482 Eigenvalues --- 0.08189 0.14794 0.15962 0.15987 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16006 Eigenvalues --- 0.16014 0.16082 0.17796 0.21787 0.21998 Eigenvalues --- 0.22001 0.22012 0.22311 0.23175 0.23605 Eigenvalues --- 0.24921 0.25205 0.26715 0.30891 0.32417 Eigenvalues --- 0.33294 0.35021 0.35168 0.35173 0.35182 Eigenvalues --- 0.35184 0.35204 0.35216 0.35236 0.35421 Eigenvalues --- 0.35589 0.41362 0.41561 0.41982 0.41997 Eigenvalues --- 0.42486 0.44958 0.45471 0.45624 0.45967 Eigenvalues --- 0.46105 0.46245 0.46389 0.46645 0.47275 Eigenvalues --- 0.53682 0.94535 0.96727 RFO step: Lambda=-3.82123964D-04 EMin= 1.92211629D-03 Quartic linear search produced a step of 0.16716. Iteration 1 RMS(Cart)= 0.05187507 RMS(Int)= 0.00079271 Iteration 2 RMS(Cart)= 0.00130821 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92077 0.00206 -0.00084 0.00447 0.00363 2.92440 R2 2.89188 -0.00167 0.00138 -0.00243 -0.00105 2.89082 R3 2.66005 0.00022 0.00073 -0.00058 0.00015 2.66020 R4 2.07997 -0.00027 -0.00123 -0.00289 -0.00412 2.07585 R5 2.81503 -0.00244 0.00143 -0.00441 -0.00298 2.81204 R6 2.31936 0.00147 0.00031 0.00083 0.00113 2.32049 R7 2.64990 0.00035 0.00004 0.00076 0.00080 2.65071 R8 2.65868 -0.00086 0.00048 -0.00190 -0.00142 2.65726 R9 2.63476 -0.00029 0.00002 -0.00056 -0.00053 2.63422 R10 2.04594 0.00116 0.00010 0.00179 0.00189 2.04783 R11 2.63811 -0.00003 -0.00008 -0.00011 -0.00019 2.63792 R12 2.05255 0.00010 0.00001 0.00025 0.00026 2.05281 R13 2.64204 0.00037 -0.00023 0.00041 0.00018 2.64222 R14 2.05357 0.00001 0.00003 0.00006 0.00008 2.05365 R15 2.62882 -0.00049 0.00029 -0.00118 -0.00089 2.62793 R16 2.05326 -0.00008 0.00001 -0.00021 -0.00020 2.05306 R17 2.04894 0.00030 -0.00038 0.00097 0.00059 2.04953 R18 2.63797 0.00057 -0.00031 0.00093 0.00063 2.63859 R19 2.64806 0.00019 0.00015 0.00076 0.00091 2.64897 R20 2.64152 -0.00043 0.00013 -0.00078 -0.00065 2.64086 R21 2.05778 -0.00037 0.00000 -0.00098 -0.00098 2.05680 R22 2.63317 0.00082 -0.00001 0.00154 0.00153 2.63470 R23 2.05372 0.00004 0.00001 0.00012 0.00012 2.05385 R24 2.64437 -0.00084 -0.00003 -0.00161 -0.00164 2.64274 R25 2.05359 -0.00002 -0.00002 -0.00006 -0.00008 2.05351 R26 2.63092 0.00053 0.00010 0.00109 0.00119 2.63210 R27 2.05383 0.00002 0.00003 0.00001 0.00004 2.05387 R28 2.05295 0.00019 0.00001 0.00046 0.00047 2.05342 R29 1.85263 -0.00078 0.00008 -0.00213 -0.00205 1.85059 A1 1.95400 -0.00448 -0.00758 -0.01699 -0.02451 1.92949 A2 1.88714 0.00286 0.00322 0.00088 0.00408 1.89122 A3 1.89451 0.00064 0.00452 0.00943 0.01398 1.90849 A4 1.94546 0.00028 0.00290 0.00376 0.00666 1.95212 A5 1.88549 0.00144 0.00027 0.00670 0.00708 1.89257 A6 1.89592 -0.00067 -0.00329 -0.00331 -0.00669 1.88924 A7 2.15073 -0.00625 -0.00086 -0.00701 -0.00804 2.14269 A8 2.02004 0.00694 -0.00157 0.01372 0.01198 2.03201 A9 2.11228 -0.00068 0.00263 -0.00633 -0.00387 2.10841 A10 2.15590 -0.00301 -0.00153 -0.00260 -0.00414 2.15177 A11 2.04823 0.00231 0.00218 0.00196 0.00414 2.05236 A12 2.07877 0.00070 -0.00068 0.00077 0.00009 2.07886 A13 2.09937 -0.00020 0.00040 0.00000 0.00039 2.09976 A14 2.10379 -0.00030 -0.00016 -0.00009 -0.00028 2.10351 A15 2.07989 0.00050 -0.00022 0.00025 0.00000 2.07990 A16 2.09786 -0.00045 0.00007 -0.00123 -0.00116 2.09670 A17 2.08769 0.00038 0.00015 0.00134 0.00148 2.08918 A18 2.09763 0.00008 -0.00021 -0.00011 -0.00033 2.09731 A19 2.09336 0.00035 -0.00007 0.00094 0.00087 2.09423 A20 2.09428 -0.00021 -0.00003 -0.00063 -0.00066 2.09363 A21 2.09554 -0.00014 0.00010 -0.00031 -0.00021 2.09533 A22 2.09389 0.00001 -0.00003 -0.00026 -0.00030 2.09360 A23 2.09656 -0.00001 -0.00022 0.00025 0.00004 2.09659 A24 2.09273 0.00000 0.00025 0.00001 0.00026 2.09300 A25 2.10311 -0.00039 0.00032 -0.00022 0.00010 2.10322 A26 2.06984 -0.00025 -0.00007 -0.00233 -0.00240 2.06744 A27 2.11023 0.00065 -0.00026 0.00255 0.00229 2.11253 A28 2.12139 -0.00080 0.00006 -0.00347 -0.00344 2.11794 A29 2.08292 0.00086 0.00011 0.00382 0.00391 2.08683 A30 2.07786 -0.00004 -0.00006 0.00007 -0.00002 2.07784 A31 2.10570 -0.00015 0.00001 -0.00044 -0.00042 2.10527 A32 2.09103 -0.00017 0.00026 -0.00069 -0.00044 2.09059 A33 2.08625 0.00032 -0.00028 0.00117 0.00089 2.08714 A34 2.09414 0.00007 0.00010 0.00021 0.00030 2.09444 A35 2.08959 0.00010 -0.00009 0.00063 0.00053 2.09012 A36 2.09940 -0.00017 0.00000 -0.00082 -0.00082 2.09858 A37 2.08874 0.00018 -0.00006 0.00060 0.00053 2.08927 A38 2.09836 -0.00012 0.00018 -0.00040 -0.00023 2.09814 A39 2.09600 -0.00005 -0.00012 -0.00012 -0.00025 2.09575 A40 2.09758 -0.00011 -0.00008 -0.00049 -0.00058 2.09700 A41 2.09426 0.00008 -0.00014 0.00041 0.00027 2.09453 A42 2.09132 0.00002 0.00022 0.00011 0.00033 2.09165 A43 2.10216 0.00006 0.00011 0.00021 0.00031 2.10247 A44 2.08166 0.00020 -0.00003 0.00138 0.00135 2.08300 A45 2.09936 -0.00025 -0.00008 -0.00161 -0.00169 2.09767 A46 1.82333 0.00070 -0.00025 0.00011 -0.00014 1.82319 D1 1.25131 -0.00056 0.00466 0.03707 0.04164 1.29295 D2 -1.90823 0.00043 0.01107 0.06145 0.07249 -1.83573 D3 -2.88213 -0.00116 0.00567 0.03131 0.03691 -2.84522 D4 0.24151 -0.00016 0.01208 0.05569 0.06777 0.30928 D5 -0.82844 -0.00003 0.00589 0.03301 0.03895 -0.78949 D6 2.29520 0.00096 0.01230 0.05739 0.06981 2.36501 D7 -2.06150 0.00048 0.00266 0.00418 0.00682 -2.05468 D8 1.12916 0.00007 0.00054 -0.00599 -0.00547 1.12369 D9 2.10527 -0.00025 0.00172 0.01235 0.01408 2.11935 D10 -0.98725 -0.00065 -0.00040 0.00218 0.00179 -0.98547 D11 0.02356 -0.00050 0.00385 0.00993 0.01379 0.03735 D12 -3.06896 -0.00091 0.00173 -0.00024 0.00150 -3.06746 D13 -0.22142 0.00209 -0.02665 -0.01757 -0.04424 -0.26566 D14 1.93349 -0.00139 -0.03206 -0.03586 -0.06792 1.86557 D15 -2.27420 0.00012 -0.03203 -0.02745 -0.05945 -2.33365 D16 0.08907 0.00027 0.01515 0.00505 0.02015 0.10922 D17 -3.07870 0.00040 0.01328 0.01138 0.02461 -3.05409 D18 -3.03366 -0.00085 0.00855 -0.02078 -0.01218 -3.04584 D19 0.08176 -0.00072 0.00668 -0.01445 -0.00772 0.07404 D20 3.11496 0.00012 -0.00148 0.00732 0.00584 3.12080 D21 -0.04441 0.00034 -0.00010 0.01747 0.01737 -0.02704 D22 -0.00003 -0.00003 0.00039 0.00087 0.00126 0.00123 D23 3.12379 0.00019 0.00177 0.01102 0.01279 3.13658 D24 -3.11944 -0.00005 0.00065 -0.00649 -0.00584 -3.12528 D25 0.02009 -0.00006 0.00072 -0.00594 -0.00522 0.01486 D26 -0.00281 0.00002 -0.00114 -0.00051 -0.00165 -0.00446 D27 3.13671 0.00000 -0.00107 0.00004 -0.00103 3.13568 D28 0.00099 0.00004 0.00052 -0.00011 0.00041 0.00141 D29 3.14098 0.00005 0.00092 0.00198 0.00290 -3.13931 D30 -3.12307 -0.00017 -0.00084 -0.01011 -0.01095 -3.13402 D31 0.01692 -0.00016 -0.00045 -0.00803 -0.00847 0.00845 D32 0.00086 -0.00004 -0.00069 -0.00103 -0.00173 -0.00087 D33 -3.14049 -0.00004 0.00003 -0.00088 -0.00086 -3.14134 D34 -3.13912 -0.00005 -0.00109 -0.00313 -0.00422 3.13984 D35 0.00272 -0.00005 -0.00037 -0.00298 -0.00335 -0.00063 D36 -0.00369 0.00003 -0.00005 0.00140 0.00135 -0.00234 D37 3.14102 0.00000 0.00025 -0.00072 -0.00047 3.14055 D38 3.13766 0.00003 -0.00077 0.00124 0.00047 3.13813 D39 -0.00083 0.00000 -0.00047 -0.00087 -0.00135 -0.00217 D40 0.00468 -0.00002 0.00097 -0.00062 0.00035 0.00503 D41 -3.13480 0.00000 0.00090 -0.00118 -0.00028 -3.13507 D42 -3.14002 0.00001 0.00067 0.00149 0.00216 -3.13786 D43 0.00369 0.00003 0.00060 0.00093 0.00153 0.00523 D44 -3.11210 -0.00020 -0.00175 -0.00350 -0.00522 -3.11733 D45 0.00723 -0.00017 -0.00213 -0.00155 -0.00366 0.00357 D46 -0.01944 0.00023 0.00037 0.00674 0.00711 -0.01233 D47 3.09989 0.00027 -0.00001 0.00870 0.00868 3.10857 D48 3.11543 0.00010 0.00111 -0.00011 0.00101 3.11644 D49 -0.02286 0.00026 0.00170 0.00530 0.00702 -0.01584 D50 0.02167 -0.00027 -0.00096 -0.00993 -0.01089 0.01078 D51 -3.11662 -0.00011 -0.00037 -0.00451 -0.00488 -3.12150 D52 0.00597 -0.00009 0.00008 -0.00169 -0.00160 0.00436 D53 3.13587 -0.00004 -0.00009 0.00005 -0.00003 3.13584 D54 -3.11342 -0.00012 0.00046 -0.00362 -0.00315 -3.11657 D55 0.01649 -0.00007 0.00029 -0.00188 -0.00158 0.01490 D56 0.00552 -0.00002 0.00005 -0.00028 -0.00023 0.00529 D57 3.13311 0.00014 -0.00033 0.00535 0.00503 3.13814 D58 -3.12432 -0.00007 0.00022 -0.00204 -0.00182 -3.12614 D59 0.00328 0.00009 -0.00015 0.00359 0.00344 0.00672 D60 -0.00327 -0.00003 -0.00064 -0.00291 -0.00355 -0.00682 D61 3.13199 0.00007 -0.00023 0.00230 0.00207 3.13406 D62 -3.13088 -0.00018 -0.00027 -0.00853 -0.00880 -3.13968 D63 0.00438 -0.00009 0.00014 -0.00332 -0.00318 0.00120 D64 -0.01046 0.00017 0.00110 0.00808 0.00919 -0.00127 D65 3.12779 0.00001 0.00050 0.00262 0.00314 3.13093 D66 3.13745 0.00008 0.00070 0.00288 0.00358 3.14103 D67 -0.00748 -0.00008 0.00010 -0.00258 -0.00247 -0.00996 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.159636 0.001800 NO RMS Displacement 0.051866 0.001200 NO Predicted change in Energy=-2.127452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447524 0.424123 0.115483 2 6 0 0.524619 -0.286378 1.488102 3 6 0 1.562066 0.036376 2.504902 4 6 0 2.475834 1.091285 2.364386 5 6 0 3.406923 1.353825 3.368030 6 6 0 3.436467 0.565968 4.519994 7 6 0 2.530196 -0.488263 4.669140 8 6 0 1.598144 -0.749201 3.670603 9 1 0 0.883159 -1.558561 3.770665 10 1 0 2.551876 -1.103449 5.564356 11 1 0 4.163406 0.773337 5.300749 12 1 0 4.108623 2.174624 3.249906 13 1 0 2.471385 1.708287 1.473533 14 8 0 -0.316000 -1.155688 1.701463 15 6 0 1.562968 -0.069095 -0.807924 16 6 0 2.546270 0.798736 -1.287081 17 6 0 3.541698 0.338079 -2.153039 18 6 0 3.556241 -0.998194 -2.550560 19 6 0 2.567999 -1.870811 -2.084028 20 6 0 1.578307 -1.408969 -1.219598 21 1 0 0.804392 -2.084070 -0.864569 22 1 0 2.570580 -2.911830 -2.396348 23 1 0 4.326792 -1.359340 -3.226342 24 1 0 4.297085 1.027069 -2.521714 25 1 0 2.527615 1.848360 -0.999705 26 8 0 -0.827885 0.191642 -0.433106 27 1 0 -1.191177 -0.547221 0.097087 28 1 0 0.568234 1.506532 0.258668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547526 0.000000 3 C 2.664934 1.488069 0.000000 4 C 3.101082 2.544222 1.402693 0.000000 5 C 4.494603 3.812096 2.425729 1.393972 0.000000 6 C 5.324812 4.289257 2.802578 2.417731 1.395927 7 C 5.089770 3.765913 2.428260 2.794605 2.419675 8 C 3.916567 2.475878 1.406162 2.421555 2.790332 9 H 4.181049 2.637631 2.146368 3.396456 3.874725 10 H 6.037549 4.625282 3.411625 3.881037 3.404872 11 H 6.388796 5.375876 3.889324 3.401649 2.155141 12 H 5.127622 4.691010 3.407651 2.150296 1.086300 13 H 2.754885 2.787256 2.164686 1.083665 2.142427 14 O 2.365186 1.227951 2.365093 3.644542 4.789077 15 C 1.529758 2.529252 3.314505 3.499050 4.781575 16 C 2.551912 3.600859 3.991113 3.663844 4.766435 17 C 3.837643 4.769761 5.070146 4.702181 5.615346 18 C 4.335308 5.099824 5.532158 5.448843 6.370557 19 C 3.821123 4.409755 5.070261 5.345174 6.389601 20 C 2.534036 3.114821 3.995145 4.461139 5.658904 21 H 2.716412 2.974060 4.052616 4.827292 6.042118 22 H 4.684575 5.115457 5.807863 6.220811 7.219649 23 H 5.421924 6.150915 6.514514 6.378702 7.189796 24 H 4.705048 5.659971 5.807640 5.214887 5.965588 25 H 2.756605 3.841651 4.061753 3.448615 4.482728 26 O 1.407716 2.397667 3.790497 4.421524 5.808004 27 H 1.905044 2.224167 3.703850 4.612192 5.954458 28 H 1.098490 2.174381 2.862626 2.871483 4.213029 6 7 8 9 10 6 C 0.000000 7 C 1.398204 0.000000 8 C 2.414657 1.390642 0.000000 9 H 3.405070 2.159983 1.084564 0.000000 10 H 2.158737 1.086433 2.149744 2.491801 0.000000 11 H 1.086747 2.158225 3.399421 4.305684 2.487738 12 H 2.157010 3.405382 3.876628 4.960996 4.304173 13 H 3.393700 3.878168 3.410119 4.297856 4.964592 14 O 4.998923 4.165741 2.776093 2.425260 4.811381 15 C 5.683310 5.577585 4.530009 4.862522 6.530986 16 C 5.879520 6.093701 5.279553 5.822678 7.110593 17 C 6.677753 6.946085 6.234933 6.764269 7.913024 18 C 7.242492 7.310052 6.526792 6.886019 8.177511 19 C 7.092619 6.893340 5.942592 6.100296 7.686799 20 C 6.347917 6.035811 4.934547 5.040667 6.860263 21 H 6.553171 6.012232 4.793715 4.665593 6.733974 22 H 7.789777 7.469700 6.513869 6.535348 8.163541 23 H 8.031514 8.144026 7.442153 7.801051 8.971744 24 H 7.109074 7.558208 6.984570 7.611466 8.542213 25 H 5.739131 6.131526 5.424298 6.088331 7.197268 26 O 6.546604 6.145884 4.859139 4.864419 7.004970 27 H 6.497414 5.895402 4.537744 4.338301 6.649126 28 H 5.222100 5.223099 4.217860 4.672054 6.236759 11 12 13 14 15 11 H 0.000000 12 H 2.484465 0.000000 13 H 4.287732 2.460390 0.000000 14 O 6.061441 5.750300 4.002976 0.000000 15 C 6.692372 5.289671 3.031395 3.317865 0.000000 16 C 6.783456 4.991819 2.907556 4.576435 1.396282 17 C 7.492324 5.734641 4.021824 5.654233 2.427034 18 C 8.071556 6.634553 4.969434 5.753151 2.805912 19 C 8.004484 6.869492 5.047328 4.812358 2.425842 20 C 7.345754 6.262675 4.215190 3.490723 1.401775 21 H 7.580164 6.781100 4.756843 2.949863 2.153781 22 H 8.681177 7.753565 6.027545 5.311160 3.408741 23 H 8.791262 7.380941 5.911150 6.773496 3.892583 24 H 7.827718 5.887614 4.445137 6.624214 3.407939 25 H 6.597515 4.545902 2.477840 4.940320 2.154985 26 O 7.624201 6.470387 4.101300 2.575599 2.434061 27 H 7.582448 6.740667 4.516224 1.926185 2.938191 28 H 6.235817 4.682756 2.266845 3.154511 2.147025 16 17 18 19 20 16 C 0.000000 17 C 1.397485 0.000000 18 C 2.417722 1.394224 0.000000 19 C 2.786051 2.414964 1.398477 0.000000 20 C 2.411528 2.788977 2.419177 1.392848 0.000000 21 H 3.394588 3.875539 3.405050 2.154731 1.086624 22 H 3.872902 3.400615 2.158081 1.086863 2.151264 23 H 3.404157 2.156290 1.086672 2.158666 3.403477 24 H 2.154486 1.086848 2.156704 3.402796 3.875764 25 H 1.088414 2.153948 3.400896 3.874226 3.399961 26 O 3.533094 4.698177 5.011974 4.302474 2.995044 27 H 4.206665 5.314784 5.454484 4.543188 3.185328 28 H 2.608245 4.002887 4.805581 4.570966 3.421354 21 22 23 24 25 21 H 0.000000 22 H 2.480111 0.000000 23 H 4.302384 2.486644 0.000000 24 H 4.962280 4.302496 2.488440 0.000000 25 H 4.295552 4.961035 4.299336 2.474279 0.000000 26 O 2.833612 5.003541 6.064520 5.596922 3.784855 27 H 2.696106 5.095038 6.492512 6.281524 4.557541 28 H 3.769596 5.529957 5.872417 4.675975 2.353620 26 27 28 26 O 0.000000 27 H 0.979289 0.000000 28 H 2.038782 2.709158 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 0.687524 1.183856 0.973955 2 6 0 -0.580802 1.352038 0.103379 3 6 0 -1.654742 0.324081 0.037764 4 6 0 -1.675511 -0.820398 0.848496 5 6 0 -2.726040 -1.731607 0.752348 6 6 0 -3.764408 -1.510841 -0.154111 7 6 0 -3.752450 -0.373329 -0.967068 8 6 0 -2.707172 0.538709 -0.869769 9 1 0 -2.683242 1.429864 -1.487465 10 1 0 -4.558973 -0.199832 -1.674002 11 1 0 -4.582108 -2.222979 -0.226529 12 1 0 -2.733276 -2.613571 1.386488 13 1 0 -0.873947 -1.010802 1.552463 14 8 0 -0.658372 2.385404 -0.555409 15 6 0 1.642162 0.169368 0.341784 16 6 0 1.980069 -1.016382 0.997086 17 6 0 2.876226 -1.919106 0.418332 18 6 0 3.446071 -1.637154 -0.822490 19 6 0 3.121420 -0.446156 -1.479653 20 6 0 2.226490 0.450641 -0.900963 21 1 0 1.981389 1.380816 -1.406384 22 1 0 3.568165 -0.218159 -2.443867 23 1 0 4.145781 -2.335155 -1.274216 24 1 0 3.133442 -2.835350 0.943285 25 1 0 1.557275 -1.232182 1.976535 26 8 0 1.291002 2.446436 1.126831 27 1 0 0.871332 3.002978 0.438976 28 1 0 0.400113 0.817316 1.968804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8431714 0.3638807 0.3030243 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.9748665713 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= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000255 0.002379 0.004760 Ang= 0.61 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) = -691.154545741 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.001530603 0.003353017 0.000099533 2 6 -0.000725734 -0.001718457 -0.000077281 3 6 -0.000210972 -0.000730373 -0.000328065 4 6 0.000261860 0.000140849 -0.000342698 5 6 0.000027960 0.000225053 -0.000063484 6 6 -0.000006369 0.000033393 -0.000087926 7 6 -0.000107586 -0.000026434 -0.000146539 8 6 0.000351707 0.000194260 0.000243726 9 1 -0.000127966 -0.000051533 -0.000175546 10 1 -0.000018469 0.000059191 0.000030231 11 1 0.000021714 -0.000035032 -0.000017239 12 1 0.000073361 -0.000060523 0.000045828 13 1 -0.000254387 0.000225422 -0.000389852 14 8 -0.000017329 0.000127158 -0.000039495 15 6 -0.001424791 -0.001256742 0.000703390 16 6 0.000833668 0.000333713 -0.000583310 17 6 -0.000228283 0.000471124 0.000368295 18 6 -0.000365368 -0.000482640 -0.000022042 19 6 0.000543789 0.000179415 -0.000089690 20 6 0.000099670 0.000353318 0.000652623 21 1 0.000086964 -0.000058635 -0.000008889 22 1 -0.000085319 0.000014116 0.000048469 23 1 0.000066803 0.000076488 0.000007779 24 1 0.000013113 -0.000058426 -0.000079983 25 1 -0.000077694 -0.000121599 0.000062362 26 8 -0.000051091 -0.001443977 -0.000161510 27 1 -0.000565706 0.000273447 -0.000232624 28 1 0.000355853 -0.000015593 0.000583938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353017 RMS 0.000584170 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 0.003436475 RMS 0.000512928 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 Update second derivatives using D2CorX and points 11 12 13 DE= -2.33D-04 DEPred=-2.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.8559D+00 5.5233D-01 Trust test= 1.10D+00 RLast= 1.84D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00599 0.01143 0.01512 0.01593 Eigenvalues --- 0.01811 0.02048 0.02085 0.02104 0.02111 Eigenvalues --- 0.02125 0.02133 0.02137 0.02139 0.02143 Eigenvalues --- 0.02147 0.02148 0.02149 0.02156 0.02169 Eigenvalues --- 0.02176 0.02252 0.03607 0.06286 0.06746 Eigenvalues --- 0.08113 0.14494 0.15868 0.15967 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16076 0.17161 0.21796 0.21984 Eigenvalues --- 0.22001 0.22037 0.22248 0.23082 0.23600 Eigenvalues --- 0.24496 0.25145 0.26534 0.30923 0.31389 Eigenvalues --- 0.33294 0.35007 0.35172 0.35173 0.35183 Eigenvalues --- 0.35193 0.35204 0.35216 0.35236 0.35424 Eigenvalues --- 0.35578 0.39942 0.41428 0.41878 0.42017 Eigenvalues --- 0.42263 0.45013 0.45537 0.45954 0.46026 Eigenvalues --- 0.46112 0.46338 0.46531 0.47056 0.49127 Eigenvalues --- 0.53815 0.75504 0.96274 RFO step: Lambda=-9.84760701D-05 EMin= 2.44790064D-03 Quartic linear search produced a step of 0.13538. Iteration 1 RMS(Cart)= 0.02177808 RMS(Int)= 0.00006346 Iteration 2 RMS(Cart)= 0.00013488 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92440 -0.00049 0.00049 0.00267 0.00316 2.92757 R2 2.89082 -0.00085 -0.00014 -0.00305 -0.00320 2.88763 R3 2.66020 0.00091 0.00002 0.00323 0.00325 2.66345 R4 2.07585 0.00010 -0.00056 -0.00071 -0.00126 2.07458 R5 2.81204 -0.00084 -0.00040 0.00050 0.00009 2.81214 R6 2.32049 -0.00009 0.00015 0.00031 0.00047 2.32096 R7 2.65071 0.00035 0.00011 0.00117 0.00128 2.65198 R8 2.65726 -0.00029 -0.00019 0.00023 0.00003 2.65729 R9 2.63422 -0.00004 -0.00007 0.00008 0.00001 2.63423 R10 2.04783 0.00045 0.00026 0.00014 0.00040 2.04823 R11 2.63792 0.00007 -0.00003 -0.00020 -0.00023 2.63769 R12 2.05281 0.00000 0.00004 0.00004 0.00008 2.05289 R13 2.64222 0.00022 0.00002 0.00008 0.00010 2.64232 R14 2.05365 0.00000 0.00001 0.00006 0.00007 2.05372 R15 2.62793 -0.00010 -0.00012 -0.00038 -0.00050 2.62743 R16 2.05306 -0.00001 -0.00003 -0.00002 -0.00005 2.05301 R17 2.04953 0.00011 0.00008 0.00008 0.00016 2.04969 R18 2.63859 0.00069 0.00008 0.00175 0.00183 2.64042 R19 2.64897 -0.00046 0.00012 -0.00066 -0.00053 2.64844 R20 2.64086 -0.00041 -0.00009 -0.00093 -0.00102 2.63985 R21 2.05680 -0.00010 -0.00013 -0.00049 -0.00063 2.05618 R22 2.63470 0.00022 0.00021 0.00075 0.00096 2.63566 R23 2.05385 0.00000 0.00002 0.00001 0.00002 2.05387 R24 2.64274 -0.00030 -0.00022 -0.00095 -0.00117 2.64156 R25 2.05351 0.00002 -0.00001 0.00003 0.00002 2.05354 R26 2.63210 0.00017 0.00016 0.00068 0.00084 2.63294 R27 2.05387 -0.00003 0.00001 -0.00007 -0.00006 2.05381 R28 2.05342 -0.00003 0.00006 -0.00013 -0.00007 2.05335 R29 1.85059 -0.00013 -0.00028 -0.00073 -0.00101 1.84958 A1 1.92949 -0.00189 -0.00332 -0.00307 -0.00639 1.92310 A2 1.89122 0.00055 0.00055 0.00085 0.00138 1.89260 A3 1.90849 0.00041 0.00189 -0.00118 0.00072 1.90921 A4 1.95212 0.00025 0.00090 -0.00394 -0.00305 1.94907 A5 1.89257 0.00050 0.00096 0.00364 0.00461 1.89718 A6 1.88924 0.00022 -0.00091 0.00386 0.00294 1.89218 A7 2.14269 -0.00344 -0.00109 -0.00026 -0.00137 2.14131 A8 2.03201 0.00164 0.00162 -0.00219 -0.00059 2.03142 A9 2.10841 0.00179 -0.00052 0.00243 0.00189 2.11030 A10 2.15177 -0.00174 -0.00056 -0.00099 -0.00156 2.15021 A11 2.05236 0.00138 0.00056 0.00203 0.00258 2.05495 A12 2.07886 0.00036 0.00001 -0.00101 -0.00099 2.07786 A13 2.09976 -0.00011 0.00005 0.00052 0.00057 2.10033 A14 2.10351 -0.00016 -0.00004 -0.00034 -0.00039 2.10313 A15 2.07990 0.00028 0.00000 -0.00016 -0.00017 2.07973 A16 2.09670 -0.00022 -0.00016 -0.00025 -0.00041 2.09629 A17 2.08918 0.00020 0.00020 0.00069 0.00089 2.09006 A18 2.09731 0.00003 -0.00004 -0.00043 -0.00048 2.09683 A19 2.09423 0.00017 0.00012 0.00013 0.00024 2.09447 A20 2.09363 -0.00008 -0.00009 0.00003 -0.00006 2.09357 A21 2.09533 -0.00010 -0.00003 -0.00016 -0.00019 2.09514 A22 2.09360 0.00007 -0.00004 0.00005 0.00001 2.09361 A23 2.09659 -0.00006 0.00000 -0.00029 -0.00028 2.09631 A24 2.09300 -0.00001 0.00004 0.00023 0.00027 2.09327 A25 2.10322 -0.00027 0.00001 0.00056 0.00058 2.10379 A26 2.06744 -0.00007 -0.00032 -0.00163 -0.00195 2.06549 A27 2.11253 0.00033 0.00031 0.00106 0.00137 2.11390 A28 2.11794 -0.00014 -0.00047 -0.00142 -0.00189 2.11605 A29 2.08683 0.00021 0.00053 0.00199 0.00252 2.08934 A30 2.07784 -0.00006 0.00000 -0.00045 -0.00045 2.07739 A31 2.10527 0.00004 -0.00006 0.00033 0.00027 2.10554 A32 2.09059 -0.00014 -0.00006 -0.00093 -0.00099 2.08960 A33 2.08714 0.00010 0.00012 0.00062 0.00074 2.08788 A34 2.09444 -0.00008 0.00004 -0.00023 -0.00019 2.09425 A35 2.09012 0.00014 0.00007 0.00089 0.00096 2.09109 A36 2.09858 -0.00006 -0.00011 -0.00066 -0.00077 2.09781 A37 2.08927 0.00004 0.00007 0.00007 0.00014 2.08941 A38 2.09814 -0.00011 -0.00003 -0.00063 -0.00066 2.09748 A39 2.09575 0.00008 -0.00003 0.00057 0.00053 2.09628 A40 2.09700 0.00010 -0.00008 0.00033 0.00025 2.09725 A41 2.09453 0.00005 0.00004 0.00043 0.00047 2.09500 A42 2.09165 -0.00015 0.00004 -0.00076 -0.00072 2.09094 A43 2.10247 -0.00003 0.00004 -0.00003 0.00001 2.10248 A44 2.08300 0.00010 0.00018 0.00056 0.00074 2.08374 A45 2.09767 -0.00007 -0.00023 -0.00052 -0.00075 2.09693 A46 1.82319 0.00113 -0.00002 0.00511 0.00509 1.82828 D1 1.29295 -0.00027 0.00564 -0.01936 -0.01373 1.27922 D2 -1.83573 -0.00008 0.00981 -0.01773 -0.00791 -1.84365 D3 -2.84522 -0.00079 0.00500 -0.02566 -0.02067 -2.86589 D4 0.30928 -0.00061 0.00917 -0.02403 -0.01485 0.29443 D5 -0.78949 0.00002 0.00527 -0.02121 -0.01594 -0.80543 D6 2.36501 0.00020 0.00945 -0.01958 -0.01012 2.35489 D7 -2.05468 -0.00022 0.00092 -0.00348 -0.00254 -2.05722 D8 1.12369 -0.00044 -0.00074 -0.00774 -0.00847 1.11522 D9 2.11935 0.00021 0.00191 0.00023 0.00213 2.12148 D10 -0.98547 -0.00001 0.00024 -0.00403 -0.00380 -0.98926 D11 0.03735 -0.00054 0.00187 -0.00450 -0.00264 0.03472 D12 -3.06746 -0.00076 0.00020 -0.00876 -0.00856 -3.07602 D13 -0.26566 0.00107 -0.00599 0.02373 0.01774 -0.24792 D14 1.86557 -0.00076 -0.00919 0.01791 0.00872 1.87429 D15 -2.33365 0.00015 -0.00805 0.02251 0.01446 -2.31918 D16 0.10922 0.00001 0.00273 0.00314 0.00586 0.11507 D17 -3.05409 0.00006 0.00333 0.00461 0.00794 -3.04616 D18 -3.04584 -0.00019 -0.00165 0.00140 -0.00024 -3.04607 D19 0.07404 -0.00013 -0.00105 0.00288 0.00184 0.07588 D20 3.12080 0.00008 0.00079 0.00400 0.00479 3.12558 D21 -0.02704 0.00011 0.00235 0.00876 0.01111 -0.01593 D22 0.00123 0.00001 0.00017 0.00247 0.00264 0.00387 D23 3.13658 0.00004 0.00173 0.00723 0.00896 -3.13764 D24 -3.12528 -0.00002 -0.00079 -0.00293 -0.00373 -3.12900 D25 0.01486 -0.00002 -0.00071 -0.00224 -0.00295 0.01191 D26 -0.00446 0.00001 -0.00022 -0.00153 -0.00175 -0.00621 D27 3.13568 0.00001 -0.00014 -0.00083 -0.00097 3.13471 D28 0.00141 -0.00001 0.00006 -0.00090 -0.00085 0.00056 D29 -3.13931 -0.00004 0.00039 -0.00124 -0.00084 -3.14015 D30 -3.13402 -0.00003 -0.00148 -0.00560 -0.00709 -3.14111 D31 0.00845 -0.00006 -0.00115 -0.00593 -0.00708 0.00137 D32 -0.00087 -0.00002 -0.00023 -0.00164 -0.00187 -0.00274 D33 -3.14134 -0.00002 -0.00012 -0.00059 -0.00070 3.14114 D34 3.13984 0.00001 -0.00057 -0.00130 -0.00187 3.13796 D35 -0.00063 0.00001 -0.00045 -0.00025 -0.00071 -0.00134 D36 -0.00234 0.00004 0.00018 0.00258 0.00276 0.00042 D37 3.14055 0.00003 -0.00006 0.00218 0.00211 -3.14053 D38 3.13813 0.00004 0.00006 0.00153 0.00159 3.13972 D39 -0.00217 0.00003 -0.00018 0.00113 0.00095 -0.00122 D40 0.00503 -0.00003 0.00005 -0.00098 -0.00094 0.00409 D41 -3.13507 -0.00003 -0.00004 -0.00169 -0.00173 -3.13681 D42 -3.13786 -0.00003 0.00029 -0.00059 -0.00029 -3.13815 D43 0.00523 -0.00003 0.00021 -0.00129 -0.00109 0.00414 D44 -3.11733 -0.00012 -0.00071 -0.00331 -0.00400 -3.12133 D45 0.00357 -0.00013 -0.00050 -0.00261 -0.00310 0.00047 D46 -0.01233 0.00010 0.00096 0.00098 0.00194 -0.01038 D47 3.10857 0.00009 0.00118 0.00168 0.00285 3.11142 D48 3.11644 0.00016 0.00014 0.00344 0.00358 3.12002 D49 -0.01584 0.00010 0.00095 0.00232 0.00328 -0.01256 D50 0.01078 -0.00006 -0.00147 -0.00071 -0.00218 0.00860 D51 -3.12150 -0.00011 -0.00066 -0.00182 -0.00248 -3.12398 D52 0.00436 -0.00006 -0.00022 -0.00035 -0.00057 0.00380 D53 3.13584 -0.00005 0.00000 -0.00089 -0.00089 3.13494 D54 -3.11657 -0.00005 -0.00043 -0.00103 -0.00145 -3.11802 D55 0.01490 -0.00004 -0.00021 -0.00156 -0.00178 0.01312 D56 0.00529 -0.00003 -0.00003 -0.00057 -0.00060 0.00468 D57 3.13814 0.00003 0.00068 0.00095 0.00163 3.13977 D58 -3.12614 -0.00004 -0.00025 -0.00004 -0.00028 -3.12642 D59 0.00672 0.00002 0.00047 0.00148 0.00195 0.00866 D60 -0.00682 0.00007 -0.00048 0.00085 0.00037 -0.00645 D61 3.13406 0.00004 0.00028 0.00036 0.00065 3.13471 D62 -3.13968 0.00001 -0.00119 -0.00066 -0.00186 -3.14154 D63 0.00120 -0.00001 -0.00043 -0.00115 -0.00158 -0.00038 D64 -0.00127 -0.00003 0.00124 -0.00021 0.00104 -0.00024 D65 3.13093 0.00003 0.00042 0.00092 0.00135 3.13228 D66 3.14103 0.00000 0.00048 0.00027 0.00076 -3.14140 D67 -0.00996 0.00006 -0.00033 0.00140 0.00107 -0.00889 Item Value Threshold Converged? Maximum Force 0.003436 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.080919 0.001800 NO RMS Displacement 0.021831 0.001200 NO Predicted change in Energy=-5.254997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432834 0.432316 0.110647 2 6 0 0.508661 -0.278307 1.485161 3 6 0 1.553916 0.037026 2.496350 4 6 0 2.471536 1.088781 2.350639 5 6 0 3.414788 1.343125 3.344999 6 6 0 3.452410 0.550861 4.493554 7 6 0 2.540909 -0.497898 4.649731 8 6 0 1.597706 -0.751105 3.660082 9 1 0 0.878982 -1.556810 3.763698 10 1 0 2.568015 -1.114997 5.543452 11 1 0 4.189136 0.751144 5.266998 12 1 0 4.119726 2.160620 3.222929 13 1 0 2.456379 1.713318 1.464913 14 8 0 -0.335870 -1.143910 1.699562 15 6 0 1.553762 -0.063548 -0.801836 16 6 0 2.537775 0.806055 -1.279143 17 6 0 3.543053 0.344216 -2.132127 18 6 0 3.568280 -0.995621 -2.518747 19 6 0 2.581520 -1.869682 -2.053642 20 6 0 1.581335 -1.406619 -1.201310 21 1 0 0.809472 -2.084321 -0.846876 22 1 0 2.592492 -2.913334 -2.356748 23 1 0 4.347914 -1.357735 -3.183521 24 1 0 4.298206 1.033722 -2.500353 25 1 0 2.510937 1.857097 -0.998941 26 8 0 -0.838446 0.189293 -0.447290 27 1 0 -1.209922 -0.541271 0.087731 28 1 0 0.547838 1.514759 0.253140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549201 0.000000 3 C 2.665456 1.488119 0.000000 4 C 3.099163 2.543788 1.403369 0.000000 5 C 4.492510 3.812297 2.426714 1.393975 0.000000 6 C 5.323698 4.289942 2.803057 2.417345 1.395806 7 C 5.090438 3.767327 2.428445 2.794313 2.419785 8 C 3.918660 2.477870 1.406179 2.421445 2.790495 9 H 4.183354 2.638833 2.145233 3.395897 3.874951 10 H 6.038919 4.627171 3.411801 3.880722 3.404789 11 H 6.387442 5.376613 3.889838 3.401368 2.155027 12 H 5.125085 4.691267 3.408950 2.150874 1.086341 13 H 2.751315 2.785783 2.165238 1.083876 2.142502 14 O 2.366441 1.228197 2.366596 3.645592 4.791684 15 C 1.528066 2.523631 3.299719 3.479694 4.757981 16 C 2.549897 3.596460 3.976648 3.641378 4.737117 17 C 3.835526 4.762336 5.047161 4.668803 5.568948 18 C 4.334021 5.089900 5.502292 5.409112 6.314808 19 C 3.821020 4.399130 5.039240 5.306816 6.337333 20 C 2.534161 3.104971 3.969579 4.431233 5.620638 21 H 2.718854 2.964889 4.028830 4.801576 6.008898 22 H 4.684606 5.103527 5.773719 6.179890 7.162648 23 H 5.420672 6.140165 6.481722 6.335074 7.126496 24 H 4.703202 5.653883 5.787190 5.183809 5.919822 25 H 2.753125 3.839248 4.055318 3.436793 4.466646 26 O 1.409435 2.401606 3.796261 4.426450 5.814016 27 H 1.909724 2.230581 3.711426 4.618545 5.962272 28 H 1.097822 2.175890 2.868428 2.877772 4.220006 6 7 8 9 10 6 C 0.000000 7 C 1.398257 0.000000 8 C 2.414481 1.390378 0.000000 9 H 3.405510 2.160636 1.084648 0.000000 10 H 2.158594 1.086408 2.149651 2.493101 0.000000 11 H 1.086782 2.158189 3.399183 4.306238 2.487357 12 H 2.156645 3.405311 3.876832 4.961264 4.303754 13 H 3.393530 3.878104 3.410200 4.297247 4.964505 14 O 5.002970 4.170933 2.781484 2.430435 4.817559 15 C 5.658932 5.557220 4.514795 4.850697 6.511293 16 C 5.850274 6.070572 5.263499 5.810764 7.087959 17 C 6.629522 6.907029 6.207559 6.743288 7.873660 18 C 7.181740 7.258808 6.490060 6.856848 8.124890 19 C 7.034433 6.842416 5.904723 6.069430 7.634499 20 C 6.305880 5.998436 4.905416 5.016689 6.822785 21 H 6.515327 5.977231 4.765653 4.641174 6.698384 22 H 7.724425 7.411325 6.470477 6.498933 8.102331 23 H 7.961291 8.084827 7.400443 7.767688 8.909940 24 H 7.061392 7.520482 6.959114 7.592120 8.503726 25 H 5.723645 6.119999 5.416936 6.082826 7.186063 26 O 6.553938 6.154014 4.867205 4.871433 7.013853 27 H 6.507025 5.906138 4.548461 4.348285 6.660846 28 H 5.229411 5.230022 4.224170 4.676346 6.243728 11 12 13 14 15 11 H 0.000000 12 H 2.483880 0.000000 13 H 4.287666 2.461183 0.000000 14 O 6.065766 5.752643 4.001933 0.000000 15 C 6.666309 5.265912 3.018298 3.315853 0.000000 16 C 6.751442 4.960450 2.891296 4.575246 1.397252 17 C 7.438419 5.684057 3.999250 5.651761 2.427597 18 C 8.003404 6.575164 4.944110 5.749652 2.806212 19 C 7.940084 6.815542 5.023324 4.808789 2.425989 20 C 7.300383 6.224349 4.196243 3.487083 1.401492 21 H 7.539327 6.748378 4.741174 2.946273 2.153954 22 H 8.608088 7.694819 6.002460 5.306582 3.408517 23 H 8.711134 7.312557 5.883640 6.769642 3.892895 24 H 7.773255 5.835898 4.424648 6.622388 3.408949 25 H 6.580386 4.528191 2.468648 4.938853 2.154974 26 O 7.631864 6.476118 4.103053 2.576622 2.431520 27 H 7.592430 6.747950 4.519023 1.930062 2.942363 28 H 6.243472 4.689900 2.269438 3.153030 2.148468 16 17 18 19 20 16 C 0.000000 17 C 1.396947 0.000000 18 C 2.417560 1.394731 0.000000 19 C 2.785917 2.414963 1.397855 0.000000 20 C 2.411797 2.789298 2.419196 1.393294 0.000000 21 H 3.395314 3.875839 3.404620 2.154648 1.086588 22 H 3.872736 3.400831 2.157783 1.086832 2.151201 23 H 3.403711 2.156355 1.086684 2.158440 3.403750 24 H 2.154601 1.086860 2.156703 3.402399 3.876102 25 H 1.088082 2.153645 3.400851 3.873791 3.399553 26 O 3.531465 4.696830 5.011406 4.303012 2.995133 27 H 4.210566 5.320022 5.461810 4.552493 3.193990 28 H 2.609598 4.003872 4.807124 4.572915 3.423156 21 22 23 24 25 21 H 0.000000 22 H 2.479140 0.000000 23 H 4.302140 2.486955 0.000000 24 H 4.962604 4.302248 2.487621 0.000000 25 H 4.295682 4.960575 4.299073 2.475180 0.000000 26 O 2.836304 5.004364 6.064536 5.595831 3.782097 27 H 2.707849 5.104950 6.500558 6.286355 4.558269 28 H 3.772514 5.531739 5.873879 4.677434 2.353436 26 27 28 26 O 0.000000 27 H 0.978757 0.000000 28 H 2.041873 2.710044 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 0.695433 1.202873 0.971206 2 6 0 -0.576728 1.365958 0.102279 3 6 0 -1.646194 0.332992 0.041288 4 6 0 -1.661252 -0.806724 0.859985 5 6 0 -2.703563 -1.727543 0.765931 6 6 0 -3.740195 -1.521012 -0.145669 7 6 0 -3.736054 -0.387357 -0.964162 8 6 0 -2.698561 0.533412 -0.869588 9 1 0 -2.678694 1.421399 -1.492119 10 1 0 -4.542551 -0.224401 -1.673592 11 1 0 -4.551332 -2.240762 -0.217174 12 1 0 -2.706323 -2.605820 1.405272 13 1 0 -0.863945 -0.982556 1.572847 14 8 0 -0.655744 2.395934 -0.562082 15 6 0 1.636118 0.176489 0.341418 16 6 0 1.971715 -1.004311 1.008801 17 6 0 2.851912 -1.922781 0.431627 18 6 0 3.408347 -1.662984 -0.820636 19 6 0 3.085492 -0.479163 -1.490210 20 6 0 2.205656 0.434042 -0.912964 21 1 0 1.961631 1.358171 -1.429793 22 1 0 3.521074 -0.268467 -2.463389 23 1 0 4.094708 -2.374575 -1.271667 24 1 0 3.108495 -2.834107 0.965401 25 1 0 1.558275 -1.202514 1.995566 26 8 0 1.311913 2.463769 1.100058 27 1 0 0.885696 3.020540 0.417189 28 1 0 0.410860 0.852123 1.971809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8355825 0.3680055 0.3052079 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.8442162053 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= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004408 -0.001270 0.000950 Ang= 0.54 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) = -691.154617905 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000125068 0.001018279 0.000522848 2 6 -0.001580478 -0.001776310 -0.000519477 3 6 0.000275542 -0.000055791 -0.000261076 4 6 -0.000254378 0.000298028 -0.000298570 5 6 -0.000041863 0.000148333 -0.000096765 6 6 -0.000026254 -0.000044189 0.000079981 7 6 0.000084218 0.000006946 -0.000035853 8 6 -0.000148914 -0.000028256 -0.000332966 9 1 -0.000049911 -0.000105896 -0.000001975 10 1 -0.000028634 0.000021108 0.000020966 11 1 -0.000003691 -0.000034177 -0.000021470 12 1 -0.000011041 -0.000047650 -0.000018350 13 1 -0.000046852 -0.000087633 -0.000358114 14 8 0.000486287 0.000529222 0.000231409 15 6 -0.000045163 -0.000404841 0.000148395 16 6 0.000289132 -0.000175368 -0.000472292 17 6 -0.000116899 0.000122975 0.000093250 18 6 -0.000028552 -0.000074651 -0.000012922 19 6 0.000148921 0.000094325 0.000159685 20 6 0.000081948 0.000281227 0.000409999 21 1 0.000010248 -0.000008102 -0.000009328 22 1 -0.000043535 -0.000006373 0.000045044 23 1 0.000000062 0.000054131 -0.000048987 24 1 -0.000001026 -0.000014676 -0.000009997 25 1 -0.000071190 0.000109772 0.000014841 26 8 0.000715228 -0.000218882 0.000025482 27 1 -0.000064711 0.000037027 0.000337577 28 1 0.000346437 0.000361422 0.000408667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776310 RMS 0.000354489 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 0.002954582 RMS 0.000403478 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -7.22D-05 DEPred=-5.25D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.8559D+00 1.5909D-01 Trust test= 1.37D+00 RLast= 5.30D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00233 0.00581 0.01122 0.01493 0.01580 Eigenvalues --- 0.01909 0.02045 0.02078 0.02109 0.02112 Eigenvalues --- 0.02123 0.02134 0.02138 0.02139 0.02144 Eigenvalues --- 0.02146 0.02148 0.02149 0.02156 0.02169 Eigenvalues --- 0.02206 0.02346 0.03567 0.06135 0.06448 Eigenvalues --- 0.08091 0.14250 0.15732 0.15968 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16021 0.16078 0.17996 0.21783 0.21970 Eigenvalues --- 0.22002 0.22035 0.22396 0.23120 0.23517 Eigenvalues --- 0.24927 0.25596 0.26340 0.30600 0.31020 Eigenvalues --- 0.33280 0.34982 0.35172 0.35173 0.35183 Eigenvalues --- 0.35201 0.35216 0.35231 0.35276 0.35425 Eigenvalues --- 0.35543 0.37879 0.41494 0.41843 0.42030 Eigenvalues --- 0.42185 0.44992 0.45511 0.45829 0.46028 Eigenvalues --- 0.46108 0.46402 0.46632 0.47048 0.49081 Eigenvalues --- 0.53866 0.60892 0.97648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.70590126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51615 -0.51615 Iteration 1 RMS(Cart)= 0.02042497 RMS(Int)= 0.00007343 Iteration 2 RMS(Cart)= 0.00014966 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92757 -0.00097 0.00163 -0.00084 0.00079 2.92835 R2 2.88763 -0.00001 -0.00165 -0.00033 -0.00198 2.88564 R3 2.66345 -0.00070 0.00168 -0.00063 0.00104 2.66449 R4 2.07458 0.00045 -0.00065 0.00039 -0.00026 2.07432 R5 2.81214 -0.00107 0.00005 -0.00170 -0.00165 2.81048 R6 2.32096 -0.00067 0.00024 -0.00032 -0.00008 2.32088 R7 2.65198 -0.00015 0.00066 -0.00022 0.00044 2.65242 R8 2.65729 -0.00037 0.00002 -0.00043 -0.00041 2.65688 R9 2.63423 -0.00010 0.00000 -0.00029 -0.00028 2.63395 R10 2.04823 0.00024 0.00021 0.00018 0.00039 2.04862 R11 2.63769 0.00023 -0.00012 0.00033 0.00021 2.63790 R12 2.05289 -0.00004 0.00004 -0.00009 -0.00005 2.05284 R13 2.64232 0.00014 0.00005 0.00010 0.00015 2.64248 R14 2.05372 -0.00002 0.00003 -0.00003 0.00000 2.05372 R15 2.62743 0.00004 -0.00026 0.00002 -0.00023 2.62720 R16 2.05301 0.00000 -0.00002 0.00000 -0.00003 2.05299 R17 2.04969 0.00011 0.00008 0.00017 0.00025 2.04994 R18 2.64042 0.00023 0.00095 0.00056 0.00151 2.64193 R19 2.64844 -0.00044 -0.00028 -0.00069 -0.00096 2.64747 R20 2.63985 -0.00019 -0.00052 -0.00058 -0.00110 2.63875 R21 2.05618 0.00011 -0.00032 0.00017 -0.00015 2.05602 R22 2.63566 -0.00003 0.00049 0.00032 0.00081 2.63647 R23 2.05387 -0.00001 0.00001 -0.00002 -0.00001 2.05386 R24 2.64156 -0.00002 -0.00061 -0.00036 -0.00096 2.64060 R25 2.05354 0.00001 0.00001 0.00002 0.00003 2.05357 R26 2.63294 -0.00003 0.00043 0.00020 0.00063 2.63358 R27 2.05381 -0.00001 -0.00003 0.00001 -0.00002 2.05379 R28 2.05335 0.00000 -0.00003 0.00008 0.00005 2.05340 R29 1.84958 0.00018 -0.00052 0.00012 -0.00040 1.84918 A1 1.92310 -0.00079 -0.00330 -0.00239 -0.00570 1.91740 A2 1.89260 -0.00027 0.00071 -0.00046 0.00023 1.89283 A3 1.90921 0.00037 0.00037 -0.00067 -0.00029 1.90892 A4 1.94907 0.00049 -0.00158 0.00052 -0.00107 1.94800 A5 1.89718 0.00006 0.00238 0.00103 0.00341 1.90059 A6 1.89218 0.00016 0.00152 0.00201 0.00353 1.89571 A7 2.14131 -0.00295 -0.00071 -0.00553 -0.00625 2.13506 A8 2.03142 0.00184 -0.00031 0.00303 0.00272 2.03414 A9 2.11030 0.00111 0.00097 0.00246 0.00343 2.11373 A10 2.15021 -0.00128 -0.00080 -0.00269 -0.00349 2.14672 A11 2.05495 0.00065 0.00133 0.00173 0.00307 2.05801 A12 2.07786 0.00063 -0.00051 0.00094 0.00043 2.07829 A13 2.10033 -0.00024 0.00029 -0.00025 0.00005 2.10037 A14 2.10313 -0.00010 -0.00020 -0.00078 -0.00098 2.10215 A15 2.07973 0.00033 -0.00009 0.00102 0.00093 2.08066 A16 2.09629 -0.00013 -0.00021 -0.00038 -0.00059 2.09570 A17 2.09006 0.00006 0.00046 0.00030 0.00076 2.09082 A18 2.09683 0.00008 -0.00025 0.00008 -0.00017 2.09666 A19 2.09447 0.00011 0.00012 0.00035 0.00047 2.09494 A20 2.09357 -0.00004 -0.00003 -0.00007 -0.00010 2.09347 A21 2.09514 -0.00007 -0.00010 -0.00028 -0.00037 2.09477 A22 2.09361 0.00000 0.00001 -0.00001 -0.00001 2.09360 A23 2.09631 0.00000 -0.00014 -0.00011 -0.00026 2.09605 A24 2.09327 0.00000 0.00014 0.00012 0.00027 2.09353 A25 2.10379 -0.00037 0.00030 -0.00065 -0.00035 2.10344 A26 2.06549 0.00018 -0.00101 0.00007 -0.00093 2.06455 A27 2.11390 0.00018 0.00071 0.00058 0.00129 2.11519 A28 2.11605 0.00028 -0.00098 0.00038 -0.00060 2.11545 A29 2.08934 -0.00025 0.00130 -0.00012 0.00118 2.09052 A30 2.07739 -0.00003 -0.00023 -0.00031 -0.00054 2.07684 A31 2.10554 0.00007 0.00014 0.00026 0.00040 2.10594 A32 2.08960 -0.00008 -0.00051 -0.00077 -0.00128 2.08832 A33 2.08788 0.00001 0.00038 0.00048 0.00086 2.08874 A34 2.09425 -0.00006 -0.00010 -0.00007 -0.00017 2.09407 A35 2.09109 0.00005 0.00050 0.00041 0.00090 2.09199 A36 2.09781 0.00001 -0.00040 -0.00034 -0.00074 2.09707 A37 2.08941 -0.00006 0.00007 -0.00016 -0.00009 2.08932 A38 2.09748 -0.00002 -0.00034 -0.00029 -0.00063 2.09684 A39 2.09628 0.00008 0.00027 0.00045 0.00073 2.09701 A40 2.09725 0.00008 0.00013 0.00013 0.00026 2.09751 A41 2.09500 0.00003 0.00024 0.00048 0.00073 2.09573 A42 2.09094 -0.00010 -0.00037 -0.00062 -0.00099 2.08995 A43 2.10248 0.00001 0.00001 0.00014 0.00015 2.10263 A44 2.08374 0.00001 0.00038 0.00029 0.00067 2.08441 A45 2.09693 -0.00002 -0.00039 -0.00042 -0.00081 2.09612 A46 1.82828 -0.00024 0.00263 -0.00086 0.00177 1.83005 D1 1.27922 -0.00018 -0.00709 0.00496 -0.00212 1.27710 D2 -1.84365 -0.00016 -0.00408 0.00747 0.00339 -1.84026 D3 -2.86589 -0.00025 -0.01067 0.00381 -0.00685 -2.87274 D4 0.29443 -0.00022 -0.00766 0.00632 -0.00135 0.29309 D5 -0.80543 0.00001 -0.00823 0.00558 -0.00264 -0.80807 D6 2.35489 0.00003 -0.00522 0.00809 0.00286 2.35776 D7 -2.05722 -0.00045 -0.00131 -0.01638 -0.01768 -2.07490 D8 1.11522 -0.00054 -0.00437 -0.01475 -0.01911 1.09611 D9 2.12148 0.00010 0.00110 -0.01452 -0.01343 2.10805 D10 -0.98926 0.00001 -0.00196 -0.01290 -0.01486 -1.00413 D11 0.03472 -0.00044 -0.00136 -0.01800 -0.01937 0.01535 D12 -3.07602 -0.00053 -0.00442 -0.01638 -0.02080 -3.09682 D13 -0.24792 0.00057 0.00916 0.00547 0.01463 -0.23329 D14 1.87429 -0.00029 0.00450 0.00250 0.00700 1.88129 D15 -2.31918 0.00019 0.00747 0.00539 0.01286 -2.30633 D16 0.11507 0.00000 0.00302 0.01275 0.01577 0.13084 D17 -3.04616 0.00001 0.00410 0.01187 0.01597 -3.03019 D18 -3.04607 -0.00002 -0.00012 0.01013 0.01000 -3.03607 D19 0.07588 -0.00001 0.00095 0.00925 0.01020 0.08608 D20 3.12558 -0.00001 0.00247 -0.00093 0.00154 3.12712 D21 -0.01593 -0.00009 0.00573 -0.00205 0.00368 -0.01225 D22 0.00387 -0.00002 0.00136 -0.00005 0.00131 0.00518 D23 -3.13764 -0.00010 0.00463 -0.00117 0.00345 -3.13419 D24 -3.12900 0.00003 -0.00192 0.00106 -0.00087 -3.12987 D25 0.01191 0.00002 -0.00152 0.00088 -0.00064 0.01127 D26 -0.00621 0.00002 -0.00090 0.00018 -0.00073 -0.00693 D27 3.13471 0.00002 -0.00050 0.00000 -0.00050 3.13421 D28 0.00056 0.00001 -0.00044 0.00000 -0.00044 0.00012 D29 -3.14015 -0.00003 -0.00044 -0.00124 -0.00167 3.14136 D30 -3.14111 0.00009 -0.00366 0.00110 -0.00256 3.13952 D31 0.00137 0.00005 -0.00366 -0.00013 -0.00379 -0.00242 D32 -0.00274 0.00001 -0.00097 -0.00006 -0.00102 -0.00377 D33 3.14114 -0.00002 -0.00036 -0.00088 -0.00124 3.13990 D34 3.13796 0.00005 -0.00097 0.00118 0.00021 3.13818 D35 -0.00134 0.00002 -0.00037 0.00036 0.00000 -0.00134 D36 0.00042 -0.00001 0.00142 0.00018 0.00161 0.00203 D37 -3.14053 0.00001 0.00109 0.00086 0.00195 -3.13858 D38 3.13972 0.00002 0.00082 0.00100 0.00182 3.14154 D39 -0.00122 0.00003 0.00049 0.00167 0.00216 0.00094 D40 0.00409 -0.00001 -0.00048 -0.00024 -0.00073 0.00337 D41 -3.13681 0.00000 -0.00089 -0.00006 -0.00095 -3.13776 D42 -3.13815 -0.00002 -0.00015 -0.00092 -0.00107 -3.13921 D43 0.00414 -0.00002 -0.00056 -0.00073 -0.00129 0.00285 D44 -3.12133 -0.00005 -0.00207 0.00119 -0.00087 -3.12220 D45 0.00047 -0.00009 -0.00160 -0.00013 -0.00172 -0.00125 D46 -0.01038 0.00004 0.00100 -0.00042 0.00058 -0.00980 D47 3.11142 0.00000 0.00147 -0.00174 -0.00027 3.11115 D48 3.12002 0.00011 0.00185 -0.00022 0.00164 3.12166 D49 -0.01256 0.00006 0.00169 -0.00097 0.00073 -0.01183 D50 0.00860 0.00002 -0.00113 0.00136 0.00024 0.00883 D51 -3.12398 -0.00004 -0.00128 0.00061 -0.00067 -3.12466 D52 0.00380 -0.00005 -0.00029 -0.00050 -0.00079 0.00301 D53 3.13494 -0.00004 -0.00046 -0.00075 -0.00121 3.13373 D54 -3.11802 -0.00001 -0.00075 0.00083 0.00008 -3.11794 D55 0.01312 0.00001 -0.00092 0.00058 -0.00034 0.01279 D56 0.00468 0.00000 -0.00031 0.00049 0.00018 0.00487 D57 3.13977 0.00000 0.00084 -0.00005 0.00079 3.14056 D58 -3.12642 -0.00001 -0.00015 0.00074 0.00059 -3.12583 D59 0.00866 -0.00001 0.00100 0.00020 0.00120 0.00987 D60 -0.00645 0.00006 0.00019 0.00044 0.00063 -0.00582 D61 3.13471 0.00001 0.00033 -0.00030 0.00004 3.13475 D62 -3.14154 0.00006 -0.00096 0.00098 0.00002 -3.14152 D63 -0.00038 0.00002 -0.00081 0.00024 -0.00057 -0.00095 D64 -0.00024 -0.00006 0.00053 -0.00138 -0.00085 -0.00108 D65 3.13228 -0.00001 0.00070 -0.00062 0.00008 3.13235 D66 -3.14140 -0.00002 0.00039 -0.00064 -0.00025 3.14153 D67 -0.00889 0.00003 0.00055 0.00012 0.00067 -0.00822 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.082874 0.001800 NO RMS Displacement 0.020435 0.001200 NO Predicted change in Energy=-4.344846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429857 0.445183 0.109804 2 6 0 0.497645 -0.272937 1.481309 3 6 0 1.546439 0.035541 2.489656 4 6 0 2.455514 1.095457 2.347320 5 6 0 3.405960 1.345436 3.335708 6 6 0 3.458674 0.540641 4.475054 7 6 0 2.554714 -0.515126 4.628549 8 6 0 1.604844 -0.764317 3.644447 9 1 0 0.891730 -1.575617 3.744515 10 1 0 2.593000 -1.140379 5.516156 11 1 0 4.201621 0.736444 5.243682 12 1 0 4.105380 2.168017 3.216311 13 1 0 2.425812 1.730419 1.469156 14 8 0 -0.348889 -1.137797 1.690505 15 6 0 1.552476 -0.057581 -0.795035 16 6 0 2.534859 0.810388 -1.280934 17 6 0 3.543152 0.342923 -2.126308 18 6 0 3.574655 -1.001787 -2.496755 19 6 0 2.590985 -1.873854 -2.022974 20 6 0 1.586561 -1.404637 -1.178481 21 1 0 0.817345 -2.082050 -0.817722 22 1 0 2.606130 -2.921183 -2.312893 23 1 0 4.357613 -1.368151 -3.155295 24 1 0 4.296127 1.030583 -2.502348 25 1 0 2.502183 1.864369 -1.012974 26 8 0 -0.839390 0.207214 -0.456276 27 1 0 -1.221839 -0.516104 0.080465 28 1 0 0.550184 1.526082 0.258412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549619 0.000000 3 C 2.660500 1.487243 0.000000 4 C 3.087494 2.540812 1.403602 0.000000 5 C 4.480413 3.810016 2.426818 1.393825 0.000000 6 C 5.313968 4.288603 2.802423 2.416900 1.395917 7 C 5.084905 3.767665 2.427903 2.794248 2.420278 8 C 3.916272 2.479216 1.405961 2.421764 2.791129 9 H 4.184266 2.640905 2.144561 3.395911 3.875697 10 H 6.035050 4.628494 3.411418 3.880643 3.405075 11 H 6.377126 5.375290 3.889205 3.400984 2.155067 12 H 5.111557 4.688736 3.409349 2.151184 1.086317 13 H 2.735599 2.780542 2.165024 1.084081 2.143110 14 O 2.368731 1.228155 2.368044 3.644654 4.792915 15 C 1.527016 2.518093 3.286017 3.466896 4.739926 16 C 2.549227 3.599142 3.974256 3.640300 4.728475 17 C 3.834483 4.761229 5.038698 4.665041 5.554950 18 C 4.333316 5.081752 5.482153 5.395921 6.289319 19 C 3.820621 4.384632 5.010059 5.285321 6.304243 20 C 2.533668 3.088845 3.940933 4.408721 5.590261 21 H 2.719808 2.942896 3.994311 4.774687 5.974911 22 H 4.683806 5.084769 5.738435 6.154158 7.123935 23 H 5.419992 6.131635 6.460536 6.321876 7.099459 24 H 4.702560 5.656602 5.785412 5.187614 5.913918 25 H 2.751228 3.848077 4.065277 3.447460 4.471816 26 O 1.409987 2.402591 3.794755 4.416504 5.804971 27 H 1.911291 2.231170 3.711048 4.610714 5.956380 28 H 1.097682 2.175938 2.862287 2.859940 4.202123 6 7 8 9 10 6 C 0.000000 7 C 1.398338 0.000000 8 C 2.414438 1.390253 0.000000 9 H 3.406088 2.161405 1.084782 0.000000 10 H 2.158498 1.086395 2.149690 2.494486 0.000000 11 H 1.086783 2.158036 3.398984 4.306798 2.486840 12 H 2.156622 3.405618 3.877444 4.961990 4.303727 13 H 3.393789 3.878254 3.410219 4.296573 4.964639 14 O 5.006836 4.177407 2.788270 2.439217 4.826004 15 C 5.636072 5.534356 4.495690 4.832032 6.487394 16 C 5.835889 6.056349 5.253952 5.800692 7.071726 17 C 6.604863 6.880505 6.187458 6.721413 7.842846 18 C 7.141335 7.214366 6.453752 6.817684 8.074007 19 C 6.986203 6.788977 5.858601 6.019995 7.574725 20 C 6.265092 5.954002 4.865283 4.974727 6.775021 21 H 6.470596 5.927526 4.718848 4.590862 6.645126 22 H 7.667286 7.346793 6.414401 6.437539 8.029037 23 H 7.916680 8.035317 7.360629 7.724168 8.852107 24 H 7.044538 7.501428 6.946061 7.576641 8.479983 25 H 5.725870 6.123033 5.422802 6.087755 7.187927 26 O 6.550003 6.156066 4.871764 4.880769 7.019063 27 H 6.506637 5.911634 4.555625 4.360620 6.670041 28 H 5.216367 5.223290 4.221785 4.678686 6.239149 11 12 13 14 15 11 H 0.000000 12 H 2.483726 0.000000 13 H 4.288185 2.462721 0.000000 14 O 6.070007 5.753000 3.996827 0.000000 15 C 6.641879 5.249906 3.014336 3.310584 0.000000 16 C 6.734551 4.953273 2.901955 4.576120 1.398050 17 C 7.409804 5.673681 4.012599 5.648768 2.428061 18 C 7.957946 6.555033 4.951085 5.739847 2.806525 19 C 7.887464 6.788241 5.021258 4.793178 2.425939 20 C 7.257200 6.198589 4.188425 3.471059 1.400983 21 H 7.492520 6.719202 4.727779 2.922827 2.153928 22 H 8.545505 7.662885 5.997817 5.285810 3.407975 23 H 8.660050 7.291466 5.892244 6.759142 3.893226 24 H 7.752188 5.833798 4.445299 6.622542 3.409785 25 H 6.580733 4.533133 2.486914 4.944736 2.154840 26 O 7.627673 6.464007 4.085215 2.580371 2.430205 27 H 7.592207 6.739236 4.503408 1.934108 2.945092 28 H 6.229722 4.669119 2.241793 3.155230 2.149960 16 17 18 19 20 16 C 0.000000 17 C 1.396365 0.000000 18 C 2.417307 1.395159 0.000000 19 C 2.785485 2.414829 1.397346 0.000000 20 C 2.411660 2.789372 2.419226 1.393628 0.000000 21 H 3.395676 3.875941 3.404244 2.154478 1.086613 22 H 3.872291 3.401061 2.157760 1.086821 2.150889 23 H 3.403189 2.156371 1.086702 2.158440 3.404094 24 H 2.154623 1.086855 2.156637 3.401920 3.876167 25 H 1.088001 2.153585 3.400978 3.873280 3.398847 26 O 3.525540 4.691918 5.010891 4.307302 3.000813 27 H 4.210198 5.320988 5.466654 4.561311 3.203364 28 H 2.611654 4.005572 4.809209 4.574839 3.424595 21 22 23 24 25 21 H 0.000000 22 H 2.477787 0.000000 23 H 4.302023 2.487819 0.000000 24 H 4.962698 4.302143 2.486774 0.000000 25 H 4.295466 4.960050 4.298994 2.476220 0.000000 26 O 2.848884 5.010538 6.064265 5.589085 3.771231 27 H 2.723453 5.115262 6.505875 6.285786 4.553087 28 H 3.774659 5.533234 5.875925 4.679679 2.353967 26 27 28 26 O 0.000000 27 H 0.978543 0.000000 28 H 2.044775 2.709659 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 0.695975 1.210560 0.971365 2 6 0 -0.573473 1.375621 0.098109 3 6 0 -1.639729 0.340377 0.041029 4 6 0 -1.657881 -0.785309 0.879242 5 6 0 -2.694318 -1.712986 0.790021 6 6 0 -3.722103 -1.526693 -0.136013 7 6 0 -3.715677 -0.406301 -0.972690 8 6 0 -2.683606 0.520873 -0.883347 9 1 0 -2.660461 1.398866 -1.520013 10 1 0 -4.516521 -0.258838 -1.691827 11 1 0 -4.528375 -2.252144 -0.204895 12 1 0 -2.699393 -2.581150 1.442975 13 1 0 -0.867865 -0.942756 1.604718 14 8 0 -0.648217 2.401192 -0.573443 15 6 0 1.628554 0.178623 0.341142 16 6 0 1.973727 -0.994823 1.018213 17 6 0 2.845773 -1.919936 0.440687 18 6 0 3.384568 -1.675607 -0.822829 19 6 0 3.051967 -0.500659 -1.502130 20 6 0 2.180470 0.420254 -0.923672 21 1 0 1.929447 1.337530 -1.449334 22 1 0 3.473234 -0.301289 -2.483948 23 1 0 4.064233 -2.393348 -1.274297 24 1 0 3.111050 -2.824458 0.981724 25 1 0 1.573830 -1.179751 2.013015 26 8 0 1.320404 2.468839 1.093371 27 1 0 0.890826 3.028848 0.415581 28 1 0 0.407013 0.864271 1.972109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8306067 0.3706721 0.3074561 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.6844420518 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= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003678 -0.000791 0.000428 Ang= 0.43 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) = -691.154679635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751595 -0.000390233 0.001069700 2 6 -0.001476391 -0.001485401 -0.000947212 3 6 0.000514050 0.000259197 -0.000018234 4 6 -0.000330496 0.000321817 -0.000241074 5 6 0.000006801 -0.000017695 -0.000017231 6 6 -0.000022377 -0.000073444 0.000105252 7 6 0.000171634 0.000038246 0.000064430 8 6 -0.000441645 -0.000087281 -0.000556806 9 1 0.000015456 -0.000098617 0.000118872 10 1 0.000005527 -0.000031823 -0.000005867 11 1 -0.000031478 0.000002002 -0.000001721 12 1 -0.000063768 0.000006725 -0.000022316 13 1 0.000157070 -0.000178521 -0.000185998 14 8 0.000542336 0.000815671 0.000316112 15 6 0.000792243 0.000336398 -0.000390832 16 6 -0.000328104 -0.000268217 -0.000156320 17 6 0.000043298 -0.000204189 -0.000167216 18 6 0.000182310 0.000261936 -0.000008949 19 6 -0.000194550 -0.000039531 0.000257913 20 6 0.000124555 -0.000050626 0.000213752 21 1 0.000000654 0.000031826 0.000024158 22 1 0.000024701 -0.000005915 0.000011124 23 1 -0.000040422 0.000004616 -0.000051275 24 1 -0.000010242 0.000037187 0.000056631 25 1 0.000025362 0.000163102 0.000041613 26 8 0.000805600 0.000426707 0.000055542 27 1 0.000138093 -0.000171912 0.000412395 28 1 0.000141377 0.000397974 0.000023559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485401 RMS 0.000381210 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 0.001396210 RMS 0.000266735 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -6.17D-05 DEPred=-4.34D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.8559D+00 1.7406D-01 Trust test= 1.42D+00 RLast= 5.80D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00232 0.00543 0.00884 0.01481 0.01565 Eigenvalues --- 0.01855 0.02052 0.02086 0.02111 0.02122 Eigenvalues --- 0.02131 0.02134 0.02137 0.02142 0.02145 Eigenvalues --- 0.02148 0.02149 0.02155 0.02160 0.02172 Eigenvalues --- 0.02207 0.02452 0.03649 0.06064 0.06669 Eigenvalues --- 0.08126 0.13838 0.15913 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16014 Eigenvalues --- 0.16044 0.16096 0.18194 0.21749 0.21989 Eigenvalues --- 0.22002 0.22041 0.22446 0.23018 0.23635 Eigenvalues --- 0.24911 0.25577 0.27924 0.30507 0.31978 Eigenvalues --- 0.33236 0.34513 0.35125 0.35173 0.35176 Eigenvalues --- 0.35184 0.35207 0.35217 0.35240 0.35428 Eigenvalues --- 0.35556 0.36123 0.41798 0.41859 0.42032 Eigenvalues --- 0.42197 0.44984 0.45441 0.45752 0.46009 Eigenvalues --- 0.46091 0.46386 0.46522 0.46833 0.47765 Eigenvalues --- 0.53804 0.55918 0.97329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.84357252D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46837 -0.27075 -0.19762 Iteration 1 RMS(Cart)= 0.03246091 RMS(Int)= 0.00023251 Iteration 2 RMS(Cart)= 0.00037581 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92835 -0.00104 0.00100 0.00013 0.00113 2.92948 R2 2.88564 0.00048 -0.00156 -0.00060 -0.00216 2.88348 R3 2.66449 -0.00108 0.00113 -0.00081 0.00032 2.66481 R4 2.07432 0.00041 -0.00037 0.00134 0.00097 2.07529 R5 2.81048 -0.00050 -0.00076 -0.00041 -0.00117 2.80932 R6 2.32088 -0.00090 0.00005 -0.00045 -0.00039 2.32048 R7 2.65242 -0.00012 0.00046 0.00025 0.00071 2.65314 R8 2.65688 -0.00027 -0.00019 -0.00015 -0.00033 2.65655 R9 2.63395 -0.00002 -0.00013 0.00006 -0.00007 2.63387 R10 2.04862 0.00004 0.00026 -0.00031 -0.00005 2.04857 R11 2.63790 0.00017 0.00005 0.00007 0.00013 2.63803 R12 2.05284 -0.00003 -0.00001 -0.00004 -0.00004 2.05280 R13 2.64248 0.00002 0.00009 -0.00006 0.00003 2.64251 R14 2.05372 -0.00002 0.00001 -0.00003 -0.00002 2.05371 R15 2.62720 0.00013 -0.00021 0.00014 -0.00007 2.62713 R16 2.05299 0.00001 -0.00002 0.00002 0.00000 2.05299 R17 2.04994 0.00007 0.00015 0.00007 0.00022 2.05016 R18 2.64193 -0.00020 0.00107 0.00003 0.00110 2.64303 R19 2.64747 -0.00014 -0.00056 -0.00017 -0.00073 2.64675 R20 2.63875 0.00008 -0.00072 -0.00016 -0.00088 2.63787 R21 2.05602 0.00017 -0.00020 0.00024 0.00004 2.05607 R22 2.63647 -0.00016 0.00057 0.00019 0.00076 2.63723 R23 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R24 2.64060 0.00019 -0.00068 -0.00003 -0.00072 2.63988 R25 2.05357 0.00000 0.00002 -0.00001 0.00001 2.05358 R26 2.63358 -0.00015 0.00046 0.00006 0.00052 2.63410 R27 2.05379 0.00001 -0.00002 0.00004 0.00002 2.05381 R28 2.05340 -0.00001 0.00001 -0.00001 0.00000 2.05340 R29 1.84918 0.00030 -0.00039 0.00041 0.00002 1.84920 A1 1.91740 -0.00009 -0.00393 0.00556 0.00163 1.91903 A2 1.89283 -0.00049 0.00038 -0.00037 -0.00001 1.89283 A3 1.90892 0.00036 0.00001 -0.00397 -0.00396 1.90496 A4 1.94800 0.00044 -0.00110 -0.00154 -0.00266 1.94535 A5 1.90059 -0.00025 0.00251 -0.00093 0.00157 1.90216 A6 1.89571 0.00004 0.00223 0.00112 0.00335 1.89906 A7 2.13506 -0.00140 -0.00320 -0.00093 -0.00414 2.13092 A8 2.03414 0.00112 0.00115 0.00134 0.00249 2.03663 A9 2.11373 0.00028 0.00198 -0.00029 0.00168 2.11541 A10 2.14672 -0.00029 -0.00194 0.00033 -0.00161 2.14510 A11 2.05801 -0.00017 0.00195 -0.00084 0.00110 2.05912 A12 2.07829 0.00046 0.00000 0.00051 0.00051 2.07881 A13 2.10037 -0.00025 0.00013 -0.00054 -0.00041 2.09996 A14 2.10215 0.00008 -0.00054 0.00018 -0.00035 2.10179 A15 2.08066 0.00017 0.00040 0.00036 0.00076 2.08143 A16 2.09570 0.00000 -0.00036 0.00020 -0.00015 2.09555 A17 2.09082 -0.00005 0.00053 -0.00017 0.00036 2.09119 A18 2.09666 0.00005 -0.00017 -0.00004 -0.00021 2.09645 A19 2.09494 0.00004 0.00027 0.00009 0.00036 2.09530 A20 2.09347 -0.00001 -0.00006 0.00001 -0.00004 2.09343 A21 2.09477 -0.00003 -0.00021 -0.00011 -0.00032 2.09445 A22 2.09360 -0.00002 0.00000 -0.00005 -0.00005 2.09354 A23 2.09605 0.00002 -0.00018 -0.00006 -0.00024 2.09582 A24 2.09353 -0.00001 0.00018 0.00011 0.00029 2.09382 A25 2.10344 -0.00023 -0.00005 -0.00021 -0.00026 2.10318 A26 2.06455 0.00025 -0.00082 0.00045 -0.00037 2.06418 A27 2.11519 -0.00002 0.00088 -0.00025 0.00063 2.11582 A28 2.11545 0.00028 -0.00065 0.00008 -0.00058 2.11487 A29 2.09052 -0.00034 0.00105 -0.00013 0.00092 2.09144 A30 2.07684 0.00006 -0.00034 0.00006 -0.00028 2.07656 A31 2.10594 0.00001 0.00024 -0.00009 0.00015 2.10609 A32 2.08832 0.00002 -0.00080 -0.00033 -0.00113 2.08719 A33 2.08874 -0.00003 0.00055 0.00045 0.00100 2.08974 A34 2.09407 -0.00001 -0.00012 0.00010 -0.00002 2.09406 A35 2.09199 -0.00005 0.00061 -0.00010 0.00052 2.09250 A36 2.09707 0.00006 -0.00050 0.00000 -0.00050 2.09657 A37 2.08932 -0.00005 -0.00001 -0.00008 -0.00010 2.08922 A38 2.09684 0.00004 -0.00043 -0.00001 -0.00044 2.09641 A39 2.09701 0.00001 0.00045 0.00009 0.00053 2.09754 A40 2.09751 0.00001 0.00017 -0.00005 0.00012 2.09763 A41 2.09573 -0.00001 0.00043 0.00014 0.00057 2.09630 A42 2.08995 0.00000 -0.00060 -0.00009 -0.00069 2.08925 A43 2.10263 -0.00001 0.00007 0.00006 0.00013 2.10276 A44 2.08441 -0.00003 0.00046 -0.00014 0.00032 2.08474 A45 2.09612 0.00004 -0.00053 0.00008 -0.00045 2.09567 A46 1.83005 -0.00064 0.00184 -0.00173 0.00011 1.83016 D1 1.27710 -0.00022 -0.00371 -0.02336 -0.02707 1.25003 D2 -1.84026 -0.00033 0.00002 -0.02891 -0.02889 -1.86915 D3 -2.87274 -0.00005 -0.00729 -0.02204 -0.02933 -2.90207 D4 0.29309 -0.00016 -0.00356 -0.02759 -0.03116 0.26193 D5 -0.80807 -0.00008 -0.00439 -0.02316 -0.02755 -0.83563 D6 2.35776 -0.00019 -0.00066 -0.02872 -0.02938 2.32838 D7 -2.07490 -0.00043 -0.00878 -0.01048 -0.01925 -2.09416 D8 1.09611 -0.00048 -0.01063 -0.01093 -0.02155 1.07456 D9 2.10805 -0.00004 -0.00587 -0.01274 -0.01861 2.08944 D10 -1.00413 -0.00009 -0.00771 -0.01319 -0.02090 -1.02503 D11 0.01535 -0.00020 -0.00959 -0.01255 -0.02215 -0.00680 D12 -3.09682 -0.00025 -0.01143 -0.01301 -0.02444 -3.12127 D13 -0.23329 0.00016 0.01036 0.03307 0.04343 -0.18987 D14 1.88129 0.00000 0.00500 0.03878 0.04378 1.92507 D15 -2.30633 -0.00001 0.00888 0.03740 0.04627 -2.26005 D16 0.13084 -0.00011 0.00854 -0.00753 0.00102 0.13186 D17 -3.03019 -0.00010 0.00905 -0.00777 0.00128 -3.02891 D18 -3.03607 0.00002 0.00464 -0.00171 0.00293 -3.03314 D19 0.08608 0.00003 0.00514 -0.00195 0.00319 0.08928 D20 3.12712 -0.00004 0.00166 -0.00106 0.00060 3.12772 D21 -0.01225 -0.00015 0.00392 -0.00318 0.00074 -0.01152 D22 0.00518 -0.00004 0.00113 -0.00081 0.00033 0.00551 D23 -3.13419 -0.00015 0.00339 -0.00292 0.00046 -3.13373 D24 -3.12987 0.00002 -0.00114 0.00038 -0.00077 -3.13064 D25 0.01127 0.00002 -0.00088 0.00059 -0.00030 0.01097 D26 -0.00693 0.00003 -0.00069 0.00015 -0.00054 -0.00747 D27 3.13421 0.00002 -0.00043 0.00036 -0.00007 3.13414 D28 0.00012 0.00002 -0.00037 0.00052 0.00015 0.00027 D29 3.14136 0.00000 -0.00095 0.00026 -0.00069 3.14068 D30 3.13952 0.00012 -0.00260 0.00261 0.00001 3.13953 D31 -0.00242 0.00011 -0.00317 0.00235 -0.00083 -0.00325 D32 -0.00377 0.00003 -0.00085 0.00044 -0.00041 -0.00418 D33 3.13990 0.00000 -0.00072 0.00002 -0.00070 3.13920 D34 3.13818 0.00004 -0.00027 0.00070 0.00042 3.13860 D35 -0.00134 0.00001 -0.00014 0.00028 0.00013 -0.00121 D36 0.00203 -0.00004 0.00130 -0.00110 0.00020 0.00223 D37 -3.13858 -0.00003 0.00133 -0.00041 0.00092 -3.13766 D38 3.14154 -0.00002 0.00117 -0.00068 0.00049 -3.14115 D39 0.00094 0.00000 0.00120 0.00001 0.00121 0.00215 D40 0.00337 0.00002 -0.00052 0.00080 0.00028 0.00364 D41 -3.13776 0.00002 -0.00079 0.00058 -0.00021 -3.13797 D42 -3.13921 0.00000 -0.00056 0.00011 -0.00044 -3.13966 D43 0.00285 0.00000 -0.00082 -0.00011 -0.00093 0.00192 D44 -3.12220 -0.00002 -0.00120 -0.00042 -0.00162 -3.12382 D45 -0.00125 -0.00002 -0.00142 0.00077 -0.00065 -0.00190 D46 -0.00980 0.00003 0.00066 0.00002 0.00068 -0.00912 D47 3.11115 0.00002 0.00044 0.00121 0.00165 3.11280 D48 3.12166 0.00006 0.00147 0.00055 0.00203 3.12369 D49 -0.01183 0.00002 0.00099 0.00081 0.00180 -0.01004 D50 0.00883 0.00001 -0.00032 0.00011 -0.00021 0.00862 D51 -3.12466 -0.00003 -0.00081 0.00036 -0.00044 -3.12510 D52 0.00301 -0.00003 -0.00048 -0.00013 -0.00061 0.00240 D53 3.13373 0.00000 -0.00074 0.00042 -0.00033 3.13341 D54 -3.11794 -0.00003 -0.00025 -0.00131 -0.00156 -3.11949 D55 0.01279 0.00000 -0.00051 -0.00076 -0.00127 0.01151 D56 0.00487 0.00000 -0.00003 0.00010 0.00006 0.00493 D57 3.14056 -0.00001 0.00069 -0.00003 0.00066 3.14122 D58 -3.12583 -0.00003 0.00022 -0.00045 -0.00023 -3.12605 D59 0.00987 -0.00004 0.00095 -0.00058 0.00037 0.01024 D60 -0.00582 0.00004 0.00037 0.00003 0.00040 -0.00542 D61 3.13475 0.00002 0.00014 0.00017 0.00032 3.13507 D62 -3.14152 0.00004 -0.00036 0.00017 -0.00019 3.14148 D63 -0.00095 0.00002 -0.00058 0.00031 -0.00027 -0.00122 D64 -0.00108 -0.00004 -0.00019 -0.00014 -0.00033 -0.00141 D65 3.13235 0.00000 0.00030 -0.00040 -0.00009 3.13226 D66 3.14153 -0.00002 0.00003 -0.00028 -0.00025 3.14128 D67 -0.00822 0.00002 0.00053 -0.00054 -0.00001 -0.00823 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.115855 0.001800 NO RMS Displacement 0.032532 0.001200 NO Predicted change in Energy=-3.914088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416516 0.448290 0.106820 2 6 0 0.475432 -0.265426 1.481705 3 6 0 1.535841 0.030831 2.480614 4 6 0 2.461252 1.074932 2.323682 5 6 0 3.423649 1.315222 3.302810 6 6 0 3.472115 0.516578 4.446747 7 6 0 2.551896 -0.522851 4.614625 8 6 0 1.589887 -0.762339 3.640006 9 1 0 0.863886 -1.560907 3.750546 10 1 0 2.586864 -1.142349 5.506393 11 1 0 4.224764 0.704282 5.207907 12 1 0 4.136226 2.124739 3.172613 13 1 0 2.434298 1.704399 1.441515 14 8 0 -0.386848 -1.111669 1.701253 15 6 0 1.547692 -0.050417 -0.787622 16 6 0 2.516471 0.826433 -1.286392 17 6 0 3.534668 0.362494 -2.121000 18 6 0 3.591123 -0.988132 -2.467720 19 6 0 2.622224 -1.868867 -1.980837 20 6 0 1.607000 -1.402787 -1.147138 21 1 0 0.849296 -2.087793 -0.776485 22 1 0 2.656371 -2.920880 -2.251585 23 1 0 4.382633 -1.351604 -3.117595 24 1 0 4.276525 1.056362 -2.507570 25 1 0 2.464264 1.883805 -1.035328 26 8 0 -0.845671 0.200303 -0.471046 27 1 0 -1.245619 -0.495587 0.088732 28 1 0 0.530588 1.530114 0.257402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550216 0.000000 3 C 2.657454 1.486626 0.000000 4 C 3.080276 2.539481 1.403979 0.000000 5 C 4.473117 3.808787 2.426826 1.393786 0.000000 6 C 5.308136 4.287553 2.801925 2.416818 1.395985 7 C 5.081660 3.767381 2.427536 2.794556 2.420604 8 C 3.914821 2.479354 1.405785 2.422303 2.791531 9 H 4.184943 2.641365 2.144267 3.396346 3.876206 10 H 6.032904 4.628742 3.411208 3.880949 3.405238 11 H 6.370979 5.374235 3.888697 3.400898 2.155093 12 H 5.103510 4.687587 3.409591 2.151353 1.086294 13 H 2.725925 2.778306 2.165129 1.084055 2.143524 14 O 2.370882 1.227948 2.368427 3.644216 4.793191 15 C 1.525874 2.519090 3.269267 3.432377 4.702746 16 C 2.548301 3.608373 3.973028 3.619038 4.703473 17 C 3.833199 4.767881 5.027938 4.627634 5.507970 18 C 4.332400 5.082105 5.454217 5.337638 6.215505 19 C 3.820036 4.378234 4.969269 5.217351 6.220742 20 C 2.533011 3.079748 3.901398 4.349187 5.521759 21 H 2.720154 2.925784 3.945707 4.712989 5.903258 22 H 4.682982 5.073990 5.688751 6.077635 7.027416 23 H 5.419091 6.131848 6.430808 6.259974 7.018063 24 H 4.701537 5.666546 5.783168 5.161062 5.878343 25 H 2.749268 3.861360 4.081339 3.455031 4.479191 26 O 1.410157 2.403217 3.796395 4.417150 5.806214 27 H 1.911524 2.226065 3.706041 4.604609 5.950747 28 H 1.098195 2.173920 2.863749 2.864292 4.206007 6 7 8 9 10 6 C 0.000000 7 C 1.398355 0.000000 8 C 2.414382 1.390215 0.000000 9 H 3.406391 2.161845 1.084900 0.000000 10 H 2.158369 1.086394 2.149830 2.495365 0.000000 11 H 1.086774 2.157852 3.398804 4.307027 2.486334 12 H 2.156535 3.405764 3.877824 4.962480 4.303593 13 H 3.394025 3.878544 3.410454 4.296516 4.964926 14 O 5.008045 4.179792 2.790748 2.442489 4.829389 15 C 5.605667 5.515060 4.484697 4.831577 6.472003 16 C 5.820493 6.053413 5.258531 5.813877 7.072693 17 C 6.569852 6.864278 6.183577 6.731092 7.831987 18 C 7.077300 7.173290 6.431194 6.814157 8.038582 19 C 6.908437 6.731777 5.820997 6.002945 7.522480 20 C 6.201142 5.904661 4.829826 4.956261 6.730337 21 H 6.398756 5.866170 4.670192 4.557612 6.586923 22 H 7.572926 7.273671 6.364553 6.410000 7.959537 23 H 7.844643 7.989096 7.335656 7.719893 8.811455 24 H 7.021465 7.496260 6.951143 7.593432 8.480146 25 H 5.739183 6.141795 5.442919 6.109979 7.208797 26 O 6.551945 6.158771 4.874358 4.883265 7.022449 27 H 6.501829 5.908094 4.552230 4.358188 6.667630 28 H 5.218280 5.223576 4.221311 4.676276 6.238769 11 12 13 14 15 11 H 0.000000 12 H 2.483538 0.000000 13 H 4.288556 2.463726 0.000000 14 O 6.071348 5.753037 3.994568 0.000000 15 C 6.609286 5.207233 2.972289 3.326139 0.000000 16 C 6.716331 4.918529 2.866888 4.594727 1.398631 17 C 7.369256 5.611570 3.962706 5.671073 2.428264 18 C 7.885495 6.465328 4.885702 5.763667 2.806716 19 C 7.801748 6.693216 4.951367 4.815149 2.425932 20 C 7.188812 6.123779 4.127972 3.489056 1.400598 21 H 7.416361 6.644148 4.670383 2.935993 2.153783 22 H 8.440715 7.554480 5.922964 5.306539 3.407626 23 H 8.577038 7.191133 5.824143 6.784307 3.893425 24 H 7.723679 5.781487 4.405567 6.645419 3.410236 25 H 6.593074 4.534344 2.483512 4.958889 2.154687 26 O 7.629797 6.465214 4.083918 2.578889 2.427192 27 H 7.587538 6.733549 4.495748 1.928022 2.961209 28 H 6.231889 4.674683 2.248691 3.147287 2.150501 16 17 18 19 20 16 C 0.000000 17 C 1.395900 0.000000 18 C 2.417242 1.395561 0.000000 19 C 2.785333 2.414782 1.396966 0.000000 20 C 2.411628 2.789360 2.419220 1.393903 0.000000 21 H 3.395907 3.875932 3.403990 2.154453 1.086615 22 H 3.872147 3.401323 2.157775 1.086831 2.150718 23 H 3.402897 2.156473 1.086709 2.158429 3.404330 24 H 2.154515 1.086849 2.156691 3.401635 3.876152 25 H 1.088023 2.153796 3.401408 3.873175 3.398395 26 O 3.515796 4.683591 5.008415 4.311291 3.007090 27 H 4.218059 5.335763 5.492916 4.596654 3.238491 28 H 2.611934 4.005575 4.809857 4.575776 3.425391 21 22 23 24 25 21 H 0.000000 22 H 2.476989 0.000000 23 H 4.302004 2.488489 0.000000 24 H 4.962687 4.302194 2.486300 0.000000 25 H 4.295196 4.959958 4.299285 2.477186 0.000000 26 O 2.863841 5.017608 6.061996 5.578275 3.756096 27 H 2.769908 5.156031 6.533798 6.296301 4.548434 28 H 3.776208 5.534014 5.876492 4.679909 2.352732 26 27 28 26 O 0.000000 27 H 0.978556 0.000000 28 H 2.047712 2.699412 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 0.699391 1.234735 0.957842 2 6 0 -0.579733 1.392380 0.096355 3 6 0 -1.631484 0.342997 0.044670 4 6 0 -1.623857 -0.786251 0.878876 5 6 0 -2.646919 -1.729178 0.795980 6 6 0 -3.686317 -1.554767 -0.119447 7 6 0 -3.705493 -0.431036 -0.951467 8 6 0 -2.687012 0.511562 -0.868388 9 1 0 -2.683009 1.392586 -1.501467 10 1 0 -4.516077 -0.292969 -1.661497 11 1 0 -4.481845 -2.292365 -0.183966 12 1 0 -2.632433 -2.600321 1.444775 13 1 0 -0.824195 -0.933762 1.595784 14 8 0 -0.674964 2.421728 -0.566387 15 6 0 1.621308 0.190573 0.334877 16 6 0 1.987444 -0.962670 1.036408 17 6 0 2.848383 -1.900833 0.464419 18 6 0 3.355014 -1.691101 -0.818908 19 6 0 3.001148 -0.537506 -1.522834 20 6 0 2.140783 0.397263 -0.949296 21 1 0 1.873620 1.298134 -1.494994 22 1 0 3.396674 -0.364579 -2.520259 23 1 0 4.025691 -2.419859 -1.266169 24 1 0 3.130632 -2.788840 1.023899 25 1 0 1.611220 -1.120023 2.045115 26 8 0 1.332137 2.491483 1.051435 27 1 0 0.870337 3.054289 0.397553 28 1 0 0.416063 0.905006 1.966325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8230451 0.3753414 0.3094377 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6695017096 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005151 -0.002835 -0.001718 Ang= 0.70 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) = -691.154726685 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.001414158 -0.000992496 0.001157305 2 6 -0.001275776 -0.000904134 -0.001123366 3 6 0.000746755 0.000531724 0.000160989 4 6 -0.000420949 0.000219802 -0.000016273 5 6 -0.000026105 -0.000102589 -0.000011011 6 6 -0.000017842 -0.000121165 0.000133736 7 6 0.000196638 0.000094984 0.000151834 8 6 -0.000539149 -0.000145062 -0.000639210 9 1 0.000073824 -0.000062787 0.000179836 10 1 0.000011548 -0.000066312 -0.000030103 11 1 -0.000030297 0.000024126 0.000006970 12 1 -0.000085440 0.000041717 -0.000036861 13 1 0.000222044 -0.000266498 -0.000086812 14 8 0.000520341 0.000735160 0.000245599 15 6 0.001391411 0.000690796 -0.000549981 16 6 -0.000800905 -0.000374208 0.000061463 17 6 0.000239259 -0.000490260 -0.000371844 18 6 0.000288463 0.000570554 -0.000006194 19 6 -0.000447114 -0.000152929 0.000361062 20 6 0.000138614 -0.000222607 -0.000011741 21 1 -0.000081271 0.000043745 0.000020905 22 1 0.000079871 0.000007663 -0.000010007 23 1 -0.000067663 -0.000027158 -0.000052961 24 1 -0.000017714 0.000069925 0.000079726 25 1 0.000046992 0.000185390 -0.000040701 26 8 0.000875355 0.000754737 0.000170836 27 1 0.000152353 -0.000441904 0.000323293 28 1 0.000240915 0.000399785 -0.000066490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414158 RMS 0.000459931 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 0.001177785 RMS 0.000239972 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -4.70D-05 DEPred=-3.91D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.8559D+00 3.5254D-01 Trust test= 1.20D+00 RLast= 1.18D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00243 0.00446 0.00719 0.01542 0.01573 Eigenvalues --- 0.01875 0.02055 0.02085 0.02111 0.02123 Eigenvalues --- 0.02134 0.02135 0.02137 0.02142 0.02145 Eigenvalues --- 0.02148 0.02149 0.02156 0.02162 0.02176 Eigenvalues --- 0.02216 0.02425 0.03645 0.05903 0.06606 Eigenvalues --- 0.08198 0.14780 0.15961 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16078 0.16169 0.17973 0.21769 0.21997 Eigenvalues --- 0.22004 0.22051 0.22410 0.23162 0.23777 Eigenvalues --- 0.25060 0.25440 0.27674 0.30922 0.32985 Eigenvalues --- 0.33640 0.33962 0.35069 0.35173 0.35175 Eigenvalues --- 0.35184 0.35204 0.35217 0.35237 0.35428 Eigenvalues --- 0.35608 0.36776 0.41776 0.41895 0.42033 Eigenvalues --- 0.42269 0.44508 0.45102 0.45653 0.46018 Eigenvalues --- 0.46122 0.46386 0.46479 0.46725 0.47533 Eigenvalues --- 0.53752 0.54605 0.96039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.46182553D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45216 -0.12612 -0.79903 0.47299 Iteration 1 RMS(Cart)= 0.02354280 RMS(Int)= 0.00016835 Iteration 2 RMS(Cart)= 0.00028511 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 -0.00097 -0.00073 -0.00163 -0.00236 2.92712 R2 2.88348 0.00078 -0.00011 0.00060 0.00049 2.88397 R3 2.66481 -0.00118 -0.00105 -0.00020 -0.00126 2.66355 R4 2.07529 0.00041 0.00095 0.00084 0.00179 2.07707 R5 2.80932 0.00000 -0.00111 0.00089 -0.00022 2.80909 R6 2.32048 -0.00083 -0.00042 -0.00038 -0.00080 2.31968 R7 2.65314 -0.00031 -0.00014 0.00000 -0.00014 2.65300 R8 2.65655 -0.00017 -0.00030 -0.00023 -0.00053 2.65602 R9 2.63387 -0.00002 -0.00013 0.00001 -0.00012 2.63376 R10 2.04857 -0.00009 -0.00008 -0.00014 -0.00022 2.04834 R11 2.63803 0.00014 0.00023 0.00002 0.00025 2.63828 R12 2.05280 -0.00002 -0.00007 0.00003 -0.00004 2.05276 R13 2.64251 -0.00007 0.00002 -0.00015 -0.00013 2.64238 R14 2.05371 -0.00001 -0.00004 0.00000 -0.00004 2.05367 R15 2.62713 0.00019 0.00013 0.00019 0.00032 2.62745 R16 2.05299 0.00001 0.00001 0.00000 0.00001 2.05300 R17 2.05016 0.00001 0.00011 0.00001 0.00011 2.05028 R18 2.64303 -0.00049 0.00012 -0.00059 -0.00047 2.64256 R19 2.64675 0.00005 -0.00039 0.00038 -0.00001 2.64674 R20 2.63787 0.00032 -0.00028 0.00042 0.00014 2.63801 R21 2.05607 0.00017 0.00027 0.00007 0.00034 2.05641 R22 2.63723 -0.00033 0.00015 -0.00031 -0.00015 2.63708 R23 2.05385 0.00000 -0.00002 0.00002 0.00000 2.05385 R24 2.63988 0.00034 -0.00008 0.00034 0.00025 2.64014 R25 2.05358 -0.00001 0.00001 -0.00002 -0.00002 2.05356 R26 2.63410 -0.00025 0.00004 -0.00028 -0.00024 2.63386 R27 2.05381 0.00000 0.00003 -0.00002 0.00001 2.05382 R28 2.05340 0.00004 0.00005 0.00017 0.00022 2.05363 R29 1.84920 0.00044 0.00036 0.00074 0.00110 1.85030 A1 1.91903 0.00045 0.00190 0.00076 0.00267 1.92170 A2 1.89283 -0.00057 -0.00058 -0.00064 -0.00120 1.89163 A3 1.90496 0.00019 -0.00223 -0.00077 -0.00300 1.90196 A4 1.94535 0.00012 -0.00010 -0.00244 -0.00253 1.94281 A5 1.90216 -0.00033 -0.00036 -0.00015 -0.00051 1.90165 A6 1.89906 0.00013 0.00127 0.00328 0.00455 1.90361 A7 2.13092 -0.00017 -0.00326 0.00014 -0.00312 2.12780 A8 2.03663 0.00044 0.00229 0.00029 0.00259 2.03922 A9 2.11541 -0.00026 0.00099 -0.00036 0.00062 2.11603 A10 2.14510 0.00028 -0.00113 0.00088 -0.00025 2.14485 A11 2.05912 -0.00057 0.00028 -0.00102 -0.00074 2.05838 A12 2.07881 0.00030 0.00084 0.00010 0.00094 2.07975 A13 2.09996 -0.00016 -0.00044 -0.00013 -0.00057 2.09940 A14 2.10179 0.00009 -0.00030 0.00004 -0.00026 2.10154 A15 2.08143 0.00008 0.00073 0.00009 0.00082 2.08225 A16 2.09555 0.00007 -0.00007 0.00011 0.00004 2.09559 A17 2.09119 -0.00012 -0.00001 -0.00013 -0.00014 2.09105 A18 2.09645 0.00004 0.00007 0.00003 0.00010 2.09655 A19 2.09530 -0.00004 0.00020 -0.00006 0.00014 2.09545 A20 2.09343 0.00001 -0.00002 -0.00005 -0.00008 2.09335 A21 2.09445 0.00002 -0.00018 0.00011 -0.00007 2.09439 A22 2.09354 -0.00004 -0.00003 0.00001 -0.00002 2.09352 A23 2.09582 0.00006 -0.00006 0.00008 0.00002 2.09584 A24 2.09382 -0.00001 0.00009 -0.00008 0.00001 2.09383 A25 2.10318 -0.00012 -0.00050 -0.00002 -0.00053 2.10265 A26 2.06418 0.00027 0.00045 0.00053 0.00098 2.06516 A27 2.11582 -0.00015 0.00005 -0.00051 -0.00045 2.11537 A28 2.11487 0.00043 0.00044 0.00063 0.00106 2.11594 A29 2.09144 -0.00053 -0.00039 -0.00099 -0.00138 2.09006 A30 2.07656 0.00010 -0.00009 0.00030 0.00021 2.07677 A31 2.10609 -0.00002 0.00007 -0.00026 -0.00019 2.10590 A32 2.08719 0.00010 -0.00046 0.00025 -0.00021 2.08698 A33 2.08974 -0.00009 0.00038 0.00002 0.00040 2.09014 A34 2.09406 0.00000 0.00003 0.00004 0.00007 2.09413 A35 2.09250 -0.00010 0.00007 -0.00029 -0.00021 2.09229 A36 2.09657 0.00010 -0.00010 0.00025 0.00015 2.09672 A37 2.08922 -0.00004 -0.00014 0.00020 0.00006 2.08928 A38 2.09641 0.00007 -0.00009 0.00005 -0.00004 2.09637 A39 2.09754 -0.00004 0.00023 -0.00025 -0.00002 2.09752 A40 2.09763 -0.00003 0.00002 -0.00026 -0.00024 2.09739 A41 2.09630 -0.00005 0.00027 -0.00016 0.00011 2.09641 A42 2.08925 0.00009 -0.00030 0.00042 0.00013 2.08938 A43 2.10276 -0.00001 0.00010 -0.00001 0.00009 2.10284 A44 2.08474 -0.00008 0.00001 -0.00010 -0.00009 2.08464 A45 2.09567 0.00009 -0.00011 0.00011 0.00000 2.09567 A46 1.83016 -0.00058 -0.00178 0.00311 0.00133 1.83149 D1 1.25003 -0.00001 -0.00644 -0.00428 -0.01071 1.23931 D2 -1.86915 -0.00019 -0.00822 -0.00765 -0.01587 -1.88503 D3 -2.90207 0.00005 -0.00572 -0.00722 -0.01294 -2.91501 D4 0.26193 -0.00012 -0.00750 -0.01060 -0.01810 0.24383 D5 -0.83563 0.00000 -0.00578 -0.00408 -0.00986 -0.84549 D6 2.32838 -0.00018 -0.00756 -0.00746 -0.01502 2.31336 D7 -2.09416 -0.00047 -0.01327 -0.01841 -0.03169 -2.12585 D8 1.07456 -0.00040 -0.01197 -0.01531 -0.02729 1.04727 D9 2.08944 -0.00013 -0.01380 -0.01653 -0.03032 2.05912 D10 -1.02503 -0.00007 -0.01250 -0.01343 -0.02592 -1.05095 D11 -0.00680 -0.00016 -0.01508 -0.01898 -0.03406 -0.04086 D12 -3.12127 -0.00010 -0.01378 -0.01588 -0.02966 3.13226 D13 -0.18987 -0.00020 0.01601 0.00028 0.01629 -0.17358 D14 1.92507 0.00006 0.01796 -0.00073 0.01723 1.94230 D15 -2.26005 -0.00018 0.01827 -0.00029 0.01799 -2.24207 D16 0.13186 -0.00010 0.00283 -0.00098 0.00185 0.13371 D17 -3.02891 -0.00013 0.00203 -0.00324 -0.00121 -3.03012 D18 -3.03314 0.00009 0.00470 0.00256 0.00726 -3.02589 D19 0.08928 0.00006 0.00390 0.00029 0.00419 0.09347 D20 3.12772 -0.00008 -0.00149 -0.00238 -0.00387 3.12385 D21 -0.01152 -0.00020 -0.00372 -0.00399 -0.00770 -0.01922 D22 0.00551 -0.00004 -0.00067 -0.00008 -0.00075 0.00475 D23 -3.13373 -0.00016 -0.00290 -0.00168 -0.00459 -3.13831 D24 -3.13064 0.00005 0.00113 0.00191 0.00304 -3.12760 D25 0.01097 0.00004 0.00105 0.00174 0.00279 0.01376 D26 -0.00747 0.00003 0.00035 -0.00026 0.00009 -0.00739 D27 3.13414 0.00001 0.00026 -0.00043 -0.00017 3.13397 D28 0.00027 0.00002 0.00032 0.00013 0.00045 0.00071 D29 3.14068 0.00002 -0.00046 0.00084 0.00038 3.14106 D30 3.13953 0.00013 0.00252 0.00171 0.00424 -3.13942 D31 -0.00325 0.00013 0.00174 0.00242 0.00417 0.00092 D32 -0.00418 0.00003 0.00036 0.00017 0.00053 -0.00365 D33 3.13920 0.00001 -0.00039 0.00059 0.00020 3.13940 D34 3.13860 0.00003 0.00115 -0.00055 0.00060 3.13920 D35 -0.00121 0.00001 0.00039 -0.00013 0.00027 -0.00094 D36 0.00223 -0.00005 -0.00069 -0.00050 -0.00119 0.00103 D37 -3.13766 -0.00004 0.00005 -0.00086 -0.00081 -3.13847 D38 -3.14115 -0.00003 0.00006 -0.00092 -0.00086 3.14117 D39 0.00215 -0.00002 0.00080 -0.00128 -0.00048 0.00167 D40 0.00364 0.00002 0.00033 0.00055 0.00088 0.00452 D41 -3.13797 0.00003 0.00041 0.00073 0.00114 -3.13683 D42 -3.13966 0.00001 -0.00041 0.00091 0.00050 -3.13916 D43 0.00192 0.00003 -0.00033 0.00109 0.00076 0.00268 D44 -3.12382 0.00004 0.00088 0.00267 0.00355 -3.12027 D45 -0.00190 0.00002 0.00061 0.00283 0.00344 0.00154 D46 -0.00912 -0.00003 -0.00042 -0.00042 -0.00084 -0.00997 D47 3.11280 -0.00005 -0.00069 -0.00026 -0.00095 3.11185 D48 3.12369 0.00000 -0.00024 -0.00240 -0.00265 3.12104 D49 -0.01004 -0.00002 -0.00050 -0.00207 -0.00258 -0.01262 D50 0.00862 0.00006 0.00101 0.00063 0.00164 0.01026 D51 -3.12510 0.00004 0.00075 0.00095 0.00171 -3.12339 D52 0.00240 -0.00001 -0.00027 0.00020 -0.00006 0.00233 D53 3.13341 0.00001 -0.00012 0.00044 0.00032 3.13372 D54 -3.11949 0.00001 0.00001 0.00004 0.00005 -3.11944 D55 0.01151 0.00003 0.00016 0.00028 0.00043 0.01195 D56 0.00493 0.00001 0.00037 -0.00018 0.00019 0.00512 D57 3.14122 -0.00002 -0.00021 0.00000 -0.00022 3.14100 D58 -3.12605 0.00000 0.00023 -0.00041 -0.00019 -3.12624 D59 0.01024 -0.00003 -0.00036 -0.00024 -0.00060 0.00964 D60 -0.00542 0.00002 0.00021 0.00039 0.00060 -0.00482 D61 3.13507 0.00000 -0.00015 0.00042 0.00027 3.13533 D62 3.14148 0.00005 0.00080 0.00021 0.00101 -3.14070 D63 -0.00122 0.00003 0.00044 0.00024 0.00067 -0.00055 D64 -0.00141 -0.00005 -0.00091 -0.00061 -0.00153 -0.00294 D65 3.13226 -0.00003 -0.00065 -0.00094 -0.00160 3.13066 D66 3.14128 -0.00003 -0.00055 -0.00064 -0.00119 3.14009 D67 -0.00823 -0.00001 -0.00029 -0.00097 -0.00126 -0.00949 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.092987 0.001800 NO RMS Displacement 0.023556 0.001200 NO Predicted change in Energy=-2.460626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417737 0.453879 0.107758 2 6 0 0.468081 -0.260431 1.481265 3 6 0 1.533062 0.026719 2.477792 4 6 0 2.466867 1.062863 2.318507 5 6 0 3.430302 1.297516 3.297894 6 6 0 3.471495 0.500868 4.443670 7 6 0 2.543421 -0.531245 4.612866 8 6 0 1.579642 -0.764781 3.638309 9 1 0 0.847063 -1.557132 3.750768 10 1 0 2.573320 -1.149523 5.505672 11 1 0 4.224906 0.684369 5.205074 12 1 0 4.149385 2.101025 3.166437 13 1 0 2.447463 1.687607 1.432936 14 8 0 -0.405349 -1.093401 1.705078 15 6 0 1.551882 -0.043498 -0.784102 16 6 0 2.501881 0.838434 -1.308668 17 6 0 3.519605 0.374138 -2.143780 18 6 0 3.594198 -0.981869 -2.464788 19 6 0 2.643640 -1.868065 -1.951967 20 6 0 1.628494 -1.401371 -1.118727 21 1 0 0.883994 -2.090404 -0.728932 22 1 0 2.692010 -2.924551 -2.202378 23 1 0 4.385250 -1.345473 -3.115129 24 1 0 4.246978 1.071894 -2.550356 25 1 0 2.434959 1.899678 -1.077434 26 8 0 -0.840465 0.205082 -0.476791 27 1 0 -1.250379 -0.480919 0.088965 28 1 0 0.533901 1.535765 0.263115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548966 0.000000 3 C 2.653955 1.486507 0.000000 4 C 3.075257 2.539138 1.403908 0.000000 5 C 4.468136 3.808160 2.426316 1.393724 0.000000 6 C 5.303563 4.286713 2.801252 2.416906 1.396119 7 C 5.077894 3.766603 2.427075 2.794838 2.420759 8 C 3.911515 2.478462 1.405504 2.422669 2.791754 9 H 4.183301 2.641156 2.144679 3.396985 3.876497 10 H 6.029504 4.627998 3.410827 3.881237 3.405393 11 H 6.366341 5.373372 3.888007 3.400916 2.155152 12 H 5.098412 4.687032 3.409124 2.151194 1.086273 13 H 2.719921 2.777614 2.164810 1.083936 2.143877 14 O 2.371281 1.227523 2.368374 3.643541 4.792261 15 C 1.526133 2.520629 3.262703 3.418685 4.689292 16 C 2.549078 3.623199 3.991838 3.634280 4.721560 17 C 3.833715 4.780735 5.042418 4.636227 5.520182 18 C 4.332351 5.085707 5.449278 5.322754 6.199270 19 C 3.819494 4.370884 4.944326 5.182522 6.180678 20 C 2.532222 3.067289 3.870852 4.311600 5.480605 21 H 2.718606 2.899441 3.896996 4.662131 5.846111 22 H 4.682183 5.060892 5.653066 6.032293 6.973085 23 H 5.419025 6.135827 6.426403 6.245373 7.001727 24 H 4.702191 5.684111 5.808615 5.184082 5.909305 25 H 2.750310 3.883507 4.118377 3.497670 4.527339 26 O 1.409492 2.400621 3.794075 4.414513 5.803542 27 H 1.912278 2.222661 3.702935 4.601308 5.947169 28 H 1.099140 2.171300 2.860129 2.860879 4.201878 6 7 8 9 10 6 C 0.000000 7 C 1.398286 0.000000 8 C 2.414452 1.390385 0.000000 9 H 3.406335 2.161779 1.084960 0.000000 10 H 2.158322 1.086400 2.149992 2.495154 0.000000 11 H 1.086756 2.157735 3.398854 4.306873 2.486213 12 H 2.156701 3.405895 3.878026 4.962750 4.303727 13 H 3.394335 3.878720 3.410424 4.296738 4.965111 14 O 5.007145 4.179294 2.790263 2.443038 4.829093 15 C 5.595609 5.508930 4.480931 4.832484 6.467448 16 C 5.843243 6.078019 5.281421 5.837384 7.098754 17 C 6.588844 6.886575 6.204285 6.754108 7.856915 18 C 7.066849 7.169406 6.430658 6.819884 8.037321 19 C 6.870324 6.700311 5.796596 5.987116 7.492505 20 C 6.160797 5.869018 4.799690 4.934256 6.696177 21 H 6.337638 5.806848 4.616709 4.511480 6.527585 22 H 7.517383 7.224787 6.325789 6.380722 7.910680 23 H 7.834499 7.986064 7.336047 7.726844 8.811340 24 H 7.060017 7.535510 6.984815 7.627278 8.522642 25 H 5.789099 6.188753 5.483534 6.146746 7.256312 26 O 6.549154 6.156092 4.871509 4.881128 7.019882 27 H 6.497957 5.904331 4.548345 4.355031 6.663964 28 H 5.213205 5.218336 4.216399 4.672024 6.233330 11 12 13 14 15 11 H 0.000000 12 H 2.483678 0.000000 13 H 4.288918 2.464240 0.000000 14 O 6.070396 5.752002 3.993320 0.000000 15 C 6.598869 5.191604 2.951956 3.336025 0.000000 16 C 6.739539 4.933049 2.870618 4.611576 1.398382 17 C 7.389136 5.619356 3.958230 5.689696 2.427979 18 C 7.874066 6.443847 4.861414 5.778979 2.806475 19 C 7.761350 6.649737 4.913131 4.823942 2.425880 20 C 7.147176 6.081472 4.089435 3.493599 1.400594 21 H 7.353468 6.588229 4.625092 2.929304 2.153821 22 H 8.381195 7.496968 5.877696 5.311775 3.407619 23 H 8.565731 7.168826 5.799956 6.800572 3.893175 24 H 7.765137 5.809506 4.414065 6.666436 3.409882 25 H 6.644606 4.581511 2.519343 4.976771 2.154484 26 O 7.627011 6.462686 4.081104 2.576031 2.424779 27 H 7.583615 6.730135 4.492527 1.923806 2.967532 28 H 6.226665 4.671244 2.247945 3.142286 2.151050 16 17 18 19 20 16 C 0.000000 17 C 1.395975 0.000000 18 C 2.417286 1.395480 0.000000 19 C 2.785511 2.414867 1.397100 0.000000 20 C 2.411557 2.789170 2.419061 1.393777 0.000000 21 H 3.395843 3.875850 3.404006 2.154439 1.086733 22 H 3.872329 3.401426 2.157966 1.086834 2.150685 23 H 3.402916 2.156369 1.086700 2.158531 3.404182 24 H 2.154451 1.086848 2.156707 3.401782 3.875959 25 H 1.088203 2.154257 3.401749 3.873531 3.398384 26 O 3.502060 4.670936 5.002721 4.314287 3.014719 27 H 4.215865 5.335637 5.499321 4.610093 3.254790 28 H 2.613372 4.007112 4.810961 4.576423 3.425549 21 22 23 24 25 21 H 0.000000 22 H 2.477048 0.000000 23 H 4.302053 2.488707 0.000000 24 H 4.962598 4.302394 2.486314 0.000000 25 H 4.295079 4.960319 4.299633 2.477526 0.000000 26 O 2.882116 5.025001 6.055836 5.561754 3.736419 27 H 2.795522 5.173396 6.540183 6.292708 4.539763 28 H 3.775689 5.534484 5.877666 4.681638 2.354470 26 27 28 26 O 0.000000 27 H 0.979136 0.000000 28 H 2.051112 2.698332 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 0.696316 1.241591 0.950462 2 6 0 -0.586029 1.395920 0.095436 3 6 0 -1.629593 0.338453 0.046049 4 6 0 -1.609449 -0.791990 0.878305 5 6 0 -2.627944 -1.740204 0.800696 6 6 0 -3.674425 -1.569966 -0.107624 7 6 0 -3.704991 -0.445524 -0.938226 8 6 0 -2.691414 0.503007 -0.859987 9 1 0 -2.697176 1.385156 -1.491588 10 1 0 -4.520669 -0.311224 -1.643135 11 1 0 -4.466444 -2.311667 -0.167824 12 1 0 -2.604344 -2.612225 1.448006 13 1 0 -0.801907 -0.937559 1.586546 14 8 0 -0.694938 2.428862 -0.558768 15 6 0 1.617529 0.194773 0.330283 16 6 0 2.017961 -0.935865 1.049159 17 6 0 2.881252 -1.873070 0.478965 18 6 0 3.355500 -1.684819 -0.819886 19 6 0 2.967236 -0.553272 -1.541510 20 6 0 2.105476 0.380844 -0.969312 21 1 0 1.812570 1.265568 -1.528292 22 1 0 3.337225 -0.397081 -2.551421 23 1 0 4.028051 -2.412787 -1.265593 24 1 0 3.190147 -2.743524 1.051795 25 1 0 1.666827 -1.075692 2.069620 26 8 0 1.330066 2.497928 1.031994 27 1 0 0.855561 3.062238 0.387707 28 1 0 0.414588 0.915222 1.961511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8220170 0.3760779 0.3099867 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.9779908959 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002582 -0.002076 -0.002145 Ang= 0.45 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) = -691.154764997 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.001152606 -0.001174534 0.000884448 2 6 -0.000536299 -0.000055035 -0.000656135 3 6 0.000422659 0.000363002 0.000267983 4 6 -0.000197945 -0.000049717 0.000007506 5 6 -0.000021235 -0.000098810 0.000024775 6 6 -0.000003457 -0.000065108 0.000083499 7 6 0.000119141 0.000058341 0.000124268 8 6 -0.000284874 -0.000114100 -0.000302029 9 1 0.000070534 0.000004829 0.000114804 10 1 0.000012187 -0.000056775 -0.000023909 11 1 -0.000012158 0.000024402 0.000008585 12 1 -0.000051320 0.000035687 -0.000027527 13 1 0.000183410 -0.000108548 -0.000086899 14 8 0.000275371 0.000188016 0.000154526 15 6 0.001014671 0.000564460 -0.000407020 16 6 -0.000760819 -0.000120063 0.000202745 17 6 0.000255756 -0.000451809 -0.000340156 18 6 0.000225288 0.000504330 0.000007175 19 6 -0.000389259 -0.000137356 0.000271753 20 6 0.000160440 -0.000301573 -0.000081955 21 1 -0.000029459 0.000026058 0.000013536 22 1 0.000079846 0.000019654 -0.000035131 23 1 -0.000043481 -0.000041747 -0.000028347 24 1 -0.000017364 0.000056904 0.000054764 25 1 0.000082392 0.000072352 0.000008315 26 8 0.000222354 0.000915925 -0.000060798 27 1 0.000480088 -0.000100040 0.000118471 28 1 -0.000103860 0.000041256 -0.000297246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174534 RMS 0.000337673 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 0.000850317 RMS 0.000163923 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.83D-05 DEPred=-2.46D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 2.8559D+00 2.6532D-01 Trust test= 1.56D+00 RLast= 8.84D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00204 0.00543 0.00652 0.01526 0.01575 Eigenvalues --- 0.01892 0.02055 0.02084 0.02107 0.02115 Eigenvalues --- 0.02125 0.02134 0.02136 0.02141 0.02145 Eigenvalues --- 0.02147 0.02149 0.02155 0.02159 0.02164 Eigenvalues --- 0.02194 0.02276 0.03565 0.06071 0.07474 Eigenvalues --- 0.08319 0.14371 0.15955 0.15965 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16023 Eigenvalues --- 0.16051 0.16123 0.18557 0.21724 0.21996 Eigenvalues --- 0.22003 0.22057 0.22307 0.23105 0.23741 Eigenvalues --- 0.25022 0.25217 0.26663 0.30595 0.31744 Eigenvalues --- 0.33462 0.35029 0.35126 0.35173 0.35180 Eigenvalues --- 0.35186 0.35208 0.35217 0.35239 0.35430 Eigenvalues --- 0.35585 0.38775 0.41401 0.41869 0.42021 Eigenvalues --- 0.42235 0.42919 0.45125 0.45547 0.46049 Eigenvalues --- 0.46161 0.46244 0.46475 0.46629 0.47673 Eigenvalues --- 0.52107 0.55039 0.95098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.30467958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34896 0.08023 -0.67442 -0.02319 0.26841 Iteration 1 RMS(Cart)= 0.02639857 RMS(Int)= 0.00017091 Iteration 2 RMS(Cart)= 0.00028648 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92712 -0.00035 -0.00138 -0.00091 -0.00229 2.92483 R2 2.88397 0.00057 0.00059 0.00048 0.00107 2.88504 R3 2.66355 -0.00079 -0.00143 -0.00019 -0.00161 2.66194 R4 2.07707 -0.00001 0.00144 -0.00036 0.00108 2.07815 R5 2.80909 0.00030 -0.00020 0.00059 0.00040 2.80949 R6 2.31968 -0.00030 -0.00055 0.00008 -0.00048 2.31921 R7 2.65300 -0.00019 -0.00019 -0.00008 -0.00027 2.65273 R8 2.65602 0.00002 -0.00024 -0.00005 -0.00028 2.65574 R9 2.63376 0.00001 0.00000 -0.00002 -0.00002 2.63373 R10 2.04834 0.00001 -0.00030 0.00030 0.00000 2.04834 R11 2.63828 0.00006 0.00015 0.00004 0.00019 2.63847 R12 2.05276 0.00000 -0.00004 0.00003 -0.00001 2.05275 R13 2.64238 -0.00007 -0.00010 -0.00001 -0.00010 2.64227 R14 2.05367 0.00000 -0.00004 0.00002 -0.00001 2.05366 R15 2.62745 0.00013 0.00027 0.00013 0.00040 2.62784 R16 2.05300 0.00001 0.00002 0.00000 0.00002 2.05302 R17 2.05028 -0.00004 0.00003 -0.00008 -0.00005 2.05023 R18 2.64256 -0.00041 -0.00056 -0.00033 -0.00089 2.64167 R19 2.64674 0.00020 0.00006 0.00037 0.00043 2.64717 R20 2.63801 0.00033 0.00022 0.00041 0.00062 2.63863 R21 2.05641 0.00006 0.00034 -0.00010 0.00024 2.05665 R22 2.63708 -0.00029 -0.00018 -0.00038 -0.00057 2.63651 R23 2.05385 0.00000 -0.00001 0.00001 0.00000 2.05385 R24 2.64014 0.00028 0.00033 0.00028 0.00061 2.64075 R25 2.05356 0.00000 -0.00001 0.00001 0.00000 2.05356 R26 2.63386 -0.00019 -0.00024 -0.00024 -0.00048 2.63338 R27 2.05382 0.00000 0.00003 -0.00005 -0.00002 2.05380 R28 2.05363 0.00001 0.00009 0.00009 0.00018 2.05381 R29 1.85030 -0.00006 0.00076 -0.00021 0.00055 1.85085 A1 1.92170 0.00018 0.00474 -0.00092 0.00383 1.92553 A2 1.89163 0.00002 -0.00085 0.00189 0.00106 1.89269 A3 1.90196 0.00012 -0.00287 0.00014 -0.00273 1.89924 A4 1.94281 0.00013 -0.00094 0.00071 -0.00023 1.94259 A5 1.90165 -0.00021 -0.00158 -0.00063 -0.00220 1.89945 A6 1.90361 -0.00024 0.00137 -0.00119 0.00018 1.90379 A7 2.12780 0.00024 -0.00096 -0.00044 -0.00141 2.12639 A8 2.03922 0.00013 0.00147 -0.00015 0.00131 2.04052 A9 2.11603 -0.00037 -0.00041 0.00060 0.00018 2.11622 A10 2.14485 0.00026 0.00049 -0.00061 -0.00011 2.14474 A11 2.05838 -0.00032 -0.00123 0.00059 -0.00064 2.05774 A12 2.07975 0.00006 0.00071 0.00004 0.00075 2.08050 A13 2.09940 -0.00006 -0.00054 -0.00004 -0.00057 2.09882 A14 2.10154 0.00009 0.00010 -0.00002 0.00008 2.10162 A15 2.08225 -0.00003 0.00043 0.00005 0.00048 2.08273 A16 2.09559 0.00009 0.00020 0.00007 0.00028 2.09586 A17 2.09105 -0.00010 -0.00032 -0.00009 -0.00040 2.09064 A18 2.09655 0.00001 0.00012 0.00001 0.00013 2.09668 A19 2.09545 -0.00005 0.00002 -0.00005 -0.00003 2.09542 A20 2.09335 0.00001 -0.00001 -0.00009 -0.00009 2.09326 A21 2.09439 0.00004 -0.00002 0.00014 0.00012 2.09451 A22 2.09352 -0.00004 -0.00003 -0.00003 -0.00006 2.09346 A23 2.09584 0.00004 0.00004 0.00010 0.00015 2.09598 A24 2.09383 -0.00001 -0.00001 -0.00007 -0.00009 2.09374 A25 2.10265 -0.00001 -0.00036 0.00001 -0.00036 2.10230 A26 2.06516 0.00013 0.00093 0.00011 0.00104 2.06620 A27 2.11537 -0.00013 -0.00057 -0.00011 -0.00068 2.11469 A28 2.11594 0.00002 0.00078 -0.00056 0.00022 2.11616 A29 2.09006 -0.00010 -0.00105 0.00032 -0.00073 2.08933 A30 2.07677 0.00008 0.00021 0.00021 0.00041 2.07718 A31 2.10590 -0.00003 -0.00018 -0.00011 -0.00029 2.10561 A32 2.08698 0.00009 0.00002 0.00019 0.00021 2.08719 A33 2.09014 -0.00006 0.00016 -0.00006 0.00010 2.09024 A34 2.09413 0.00000 0.00011 -0.00007 0.00004 2.09417 A35 2.09229 -0.00008 -0.00033 -0.00010 -0.00043 2.09186 A36 2.09672 0.00007 0.00023 0.00017 0.00039 2.09711 A37 2.08928 0.00000 -0.00004 0.00018 0.00014 2.08942 A38 2.09637 0.00006 0.00013 0.00004 0.00017 2.09654 A39 2.09752 -0.00006 -0.00010 -0.00022 -0.00032 2.09721 A40 2.09739 -0.00002 -0.00016 -0.00004 -0.00021 2.09719 A41 2.09641 -0.00008 -0.00002 -0.00031 -0.00033 2.09608 A42 2.08938 0.00010 0.00018 0.00036 0.00054 2.08992 A43 2.10284 -0.00004 0.00005 -0.00016 -0.00011 2.10273 A44 2.08464 -0.00002 -0.00026 0.00021 -0.00004 2.08460 A45 2.09567 0.00006 0.00021 -0.00005 0.00016 2.09583 A46 1.83149 -0.00085 -0.00129 -0.00091 -0.00220 1.82929 D1 1.23931 -0.00016 -0.01115 0.00042 -0.01073 1.22858 D2 -1.88503 -0.00021 -0.01665 -0.00048 -0.01714 -1.90216 D3 -2.91501 0.00012 -0.00988 0.00194 -0.00794 -2.92295 D4 0.24383 0.00008 -0.01537 0.00103 -0.01434 0.22949 D5 -0.84549 -0.00008 -0.01034 0.00167 -0.00866 -0.85415 D6 2.31336 -0.00013 -0.01584 0.00076 -0.01507 2.29829 D7 -2.12585 -0.00010 -0.01430 -0.01059 -0.02490 -2.15075 D8 1.04727 -0.00006 -0.01181 -0.00958 -0.02140 1.02586 D9 2.05912 -0.00032 -0.01585 -0.01281 -0.02865 2.03047 D10 -1.05095 -0.00029 -0.01335 -0.01180 -0.02515 -1.07610 D11 -0.04086 0.00003 -0.01593 -0.01136 -0.02729 -0.06815 D12 3.13226 0.00006 -0.01344 -0.01035 -0.02379 3.10847 D13 -0.17358 -0.00022 0.01597 -0.00655 0.00942 -0.16416 D14 1.94230 0.00010 0.02075 -0.00600 0.01475 1.95705 D15 -2.24207 -0.00024 0.01910 -0.00712 0.01198 -2.23008 D16 0.13371 -0.00015 -0.00436 -0.01114 -0.01550 0.11821 D17 -3.03012 -0.00012 -0.00592 -0.00976 -0.01567 -3.04579 D18 -3.02589 -0.00010 0.00140 -0.01021 -0.00881 -3.03470 D19 0.09347 -0.00007 -0.00016 -0.00882 -0.00899 0.08448 D20 3.12385 -0.00003 -0.00275 0.00028 -0.00248 3.12137 D21 -0.01922 -0.00010 -0.00625 -0.00074 -0.00699 -0.02621 D22 0.00475 -0.00005 -0.00115 -0.00113 -0.00228 0.00247 D23 -3.13831 -0.00012 -0.00465 -0.00215 -0.00679 3.13808 D24 -3.12760 0.00001 0.00195 0.00002 0.00197 -3.12563 D25 0.01376 0.00000 0.00180 -0.00076 0.00104 0.01481 D26 -0.00739 0.00004 0.00045 0.00134 0.00179 -0.00559 D27 3.13397 0.00002 0.00030 0.00057 0.00087 3.13484 D28 0.00071 0.00002 0.00056 0.00029 0.00085 0.00156 D29 3.14106 0.00002 0.00047 0.00018 0.00065 -3.14148 D30 -3.13942 0.00009 0.00401 0.00129 0.00531 -3.13411 D31 0.00092 0.00009 0.00393 0.00118 0.00511 0.00604 D32 -0.00365 0.00002 0.00076 0.00036 0.00112 -0.00253 D33 3.13940 0.00001 0.00026 0.00008 0.00034 3.13974 D34 3.13920 0.00003 0.00084 0.00047 0.00131 3.14051 D35 -0.00094 0.00001 0.00034 0.00019 0.00053 -0.00041 D36 0.00103 -0.00004 -0.00147 -0.00015 -0.00161 -0.00058 D37 -3.13847 -0.00004 -0.00093 -0.00082 -0.00175 -3.14022 D38 3.14117 -0.00002 -0.00096 0.00013 -0.00083 3.14034 D39 0.00167 -0.00002 -0.00043 -0.00054 -0.00097 0.00070 D40 0.00452 0.00000 0.00086 -0.00071 0.00015 0.00467 D41 -3.13683 0.00002 0.00101 0.00009 0.00110 -3.13573 D42 -3.13916 0.00001 0.00032 -0.00004 0.00028 -3.13888 D43 0.00268 0.00002 0.00048 0.00075 0.00123 0.00391 D44 -3.12027 0.00002 0.00183 0.00088 0.00271 -3.11756 D45 0.00154 0.00004 0.00218 0.00182 0.00399 0.00553 D46 -0.00997 -0.00001 -0.00067 -0.00012 -0.00079 -0.01076 D47 3.11185 0.00001 -0.00032 0.00082 0.00049 3.11234 D48 3.12104 -0.00001 -0.00142 -0.00045 -0.00187 3.11917 D49 -0.01262 -0.00002 -0.00119 -0.00112 -0.00230 -0.01492 D50 0.01026 0.00002 0.00101 0.00055 0.00156 0.01182 D51 -3.12339 0.00002 0.00124 -0.00012 0.00112 -3.12227 D52 0.00233 0.00000 0.00006 -0.00016 -0.00010 0.00224 D53 3.13372 0.00002 0.00051 0.00016 0.00066 3.13439 D54 -3.11944 -0.00002 -0.00028 -0.00110 -0.00138 -3.12083 D55 0.01195 -0.00001 0.00016 -0.00079 -0.00062 0.01132 D56 0.00512 0.00001 0.00021 0.00002 0.00023 0.00535 D57 3.14100 -0.00001 -0.00042 0.00020 -0.00022 3.14078 D58 -3.12624 -0.00001 -0.00023 -0.00030 -0.00053 -3.12677 D59 0.00964 -0.00003 -0.00087 -0.00012 -0.00098 0.00866 D60 -0.00482 0.00000 0.00013 0.00041 0.00054 -0.00429 D61 3.13533 0.00000 0.00005 0.00024 0.00028 3.13561 D62 -3.14070 0.00002 0.00076 0.00023 0.00099 -3.13971 D63 -0.00055 0.00001 0.00068 0.00005 0.00074 0.00019 D64 -0.00294 -0.00002 -0.00074 -0.00070 -0.00144 -0.00438 D65 3.13066 -0.00001 -0.00098 -0.00003 -0.00100 3.12966 D66 3.14009 -0.00001 -0.00066 -0.00052 -0.00119 3.13890 D67 -0.00949 -0.00001 -0.00090 0.00015 -0.00075 -0.01024 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.079252 0.001800 NO RMS Displacement 0.026395 0.001200 NO Predicted change in Energy=-1.851194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416415 0.452935 0.109740 2 6 0 0.462213 -0.260799 1.482337 3 6 0 1.530878 0.020142 2.477001 4 6 0 2.482443 1.037963 2.306362 5 6 0 3.446461 1.269376 3.285928 6 6 0 3.471052 0.487271 4.442274 7 6 0 2.526465 -0.527987 4.621320 8 6 0 1.561485 -0.758057 3.646827 9 1 0 0.815911 -1.536875 3.767854 10 1 0 2.544324 -1.136027 5.521465 11 1 0 4.224893 0.668684 5.203744 12 1 0 4.179112 2.059086 3.146079 13 1 0 2.478916 1.647839 1.410285 14 8 0 -0.420432 -1.082280 1.711032 15 6 0 1.554128 -0.038606 -0.781777 16 6 0 2.484542 0.851070 -1.326723 17 6 0 3.503271 0.391271 -2.163648 18 6 0 3.597892 -0.967617 -2.465307 19 6 0 2.666209 -1.862109 -1.931793 20 6 0 1.649894 -1.399933 -1.097883 21 1 0 0.919373 -2.095103 -0.692578 22 1 0 2.730768 -2.921170 -2.167176 23 1 0 4.389400 -1.327762 -3.117018 24 1 0 4.215769 1.095144 -2.585727 25 1 0 2.402493 1.914322 -1.109410 26 8 0 -0.838909 0.205557 -0.479521 27 1 0 -1.253639 -0.474124 0.090837 28 1 0 0.532015 1.534964 0.268529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547753 0.000000 3 C 2.652030 1.486717 0.000000 4 C 3.071788 2.539120 1.403765 0.000000 5 C 4.464967 3.807902 2.425780 1.393711 0.000000 6 C 5.301211 4.286484 2.800855 2.417174 1.396220 7 C 5.076306 3.766396 2.426880 2.795205 2.420781 8 C 3.910074 2.478040 1.405356 2.422953 2.791750 9 H 4.183388 2.641412 2.145176 3.397511 3.876479 10 H 6.028231 4.627717 3.410654 3.881616 3.405501 11 H 6.363956 5.373134 3.887603 3.401076 2.155181 12 H 5.094798 4.686710 3.408534 2.150930 1.086268 13 H 2.715349 2.777622 2.164730 1.083936 2.144159 14 O 2.370936 1.227271 2.368471 3.643698 4.792019 15 C 1.526698 2.523462 3.259390 3.399613 4.673110 16 C 2.549330 3.635504 4.008520 3.637890 4.730414 17 C 3.834159 4.792331 5.056055 4.630474 5.520161 18 C 4.332509 5.090774 5.447442 5.294848 6.172826 19 C 3.819536 4.367845 4.926388 5.138691 6.135112 20 C 2.532379 3.060351 3.848450 4.269117 5.437891 21 H 2.718305 2.881653 3.859330 4.610091 5.790890 22 H 4.682431 5.053995 5.626671 5.979043 6.914423 23 H 5.419175 6.141277 6.425032 6.216606 6.973663 24 H 4.702453 5.698852 5.830565 5.190398 5.924401 25 H 2.750724 3.900384 4.148490 3.527307 4.563422 26 O 1.408639 2.399853 3.793585 4.414230 5.802992 27 H 1.910203 2.219443 3.700217 4.599268 5.944690 28 H 1.099711 2.168633 2.858279 2.864253 4.203478 6 7 8 9 10 6 C 0.000000 7 C 1.398231 0.000000 8 C 2.414544 1.390595 0.000000 9 H 3.406139 2.161540 1.084935 0.000000 10 H 2.158372 1.086412 2.150139 2.494643 0.000000 11 H 1.086749 2.157752 3.399017 4.306672 2.486410 12 H 2.156867 3.405955 3.878017 4.962727 4.303921 13 H 3.394733 3.879076 3.410592 4.297222 4.965480 14 O 5.006678 4.178663 2.789341 2.442482 4.828257 15 C 5.589441 5.511659 4.486669 4.846536 6.474231 16 C 5.864033 6.105962 5.308251 5.868673 7.130905 17 C 6.606698 6.916284 6.233226 6.791344 7.893869 18 C 7.060274 7.180635 6.445856 6.849509 8.057723 19 C 6.840766 6.688998 5.793129 6.001278 7.489532 20 C 6.129559 5.851320 4.788746 4.938590 6.684715 21 H 6.288595 5.768545 4.585896 4.496418 6.494199 22 H 7.473307 7.200886 6.312600 6.388077 7.895359 23 H 7.828193 7.999503 7.353317 7.759833 8.835409 24 H 7.093442 7.578248 7.023127 7.671672 8.573122 25 H 5.830908 6.230691 5.520027 6.181885 7.300222 26 O 6.548221 6.154869 4.870031 4.880030 7.018401 27 H 6.494766 5.900624 4.544294 4.351198 6.659907 28 H 5.211118 5.213481 4.210778 4.664983 6.227111 11 12 13 14 15 11 H 0.000000 12 H 2.483808 0.000000 13 H 4.289233 2.464300 0.000000 14 O 6.069922 5.751813 3.993772 0.000000 15 C 6.592397 5.169033 2.916241 3.346975 0.000000 16 C 6.760850 4.933237 2.850628 4.626518 1.397912 17 C 7.407845 5.606386 3.924444 5.707884 2.427657 18 C 7.866700 6.402062 4.807591 5.796714 2.806120 19 C 7.729831 6.591618 4.850185 4.837939 2.425783 20 C 7.114794 6.031001 4.033249 3.503877 1.400824 21 H 7.302849 6.528283 4.567693 2.932274 2.154078 22 H 8.333662 7.425048 5.808399 5.324667 3.407784 23 H 8.558501 7.123296 5.744617 6.819444 3.892819 24 H 7.801143 5.812412 4.392066 6.685632 3.409393 25 H 6.687950 4.613732 2.534899 4.990333 2.154296 26 O 7.626014 6.462282 4.081606 2.575300 2.424376 27 H 7.580378 6.728034 4.491729 1.920708 2.972320 28 H 6.224479 4.675074 2.259816 3.136548 2.150344 16 17 18 19 20 16 C 0.000000 17 C 1.396305 0.000000 18 C 2.417343 1.395180 0.000000 19 C 2.785759 2.414984 1.397422 0.000000 20 C 2.411643 2.789135 2.418976 1.393523 0.000000 21 H 3.395855 3.875904 3.404153 2.154385 1.086827 22 H 3.872568 3.401329 2.158045 1.086823 2.150776 23 H 3.403080 2.156203 1.086700 2.158628 3.403970 24 H 2.154487 1.086849 2.156677 3.402075 3.875927 25 H 1.088330 2.154720 3.401913 3.873924 3.398651 26 O 3.489952 4.661041 5.000489 4.320900 3.025576 27 H 4.211842 5.334773 5.505885 4.624147 3.271190 28 H 2.612451 4.006480 4.810029 4.575620 3.424961 21 22 23 24 25 21 H 0.000000 22 H 2.477494 0.000000 23 H 4.302070 2.488415 0.000000 24 H 4.962652 4.302463 2.486542 0.000000 25 H 4.295216 4.960708 4.299931 2.477607 0.000000 26 O 2.903443 5.036585 6.053319 5.547724 3.717973 27 H 2.821931 5.192510 6.546978 6.288165 4.529080 28 H 3.775071 5.533923 5.876781 4.680840 2.354000 26 27 28 26 O 0.000000 27 H 0.979426 0.000000 28 H 2.050935 2.693802 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 0.692897 1.250336 0.940112 2 6 0 -0.593876 1.398348 0.092853 3 6 0 -1.629438 0.332596 0.046930 4 6 0 -1.585705 -0.808306 0.863623 5 6 0 -2.599251 -1.762272 0.792183 6 6 0 -3.663290 -1.587855 -0.094850 7 6 0 -3.715767 -0.453988 -0.911331 8 6 0 -2.707394 0.500840 -0.838919 9 1 0 -2.731109 1.390576 -1.459316 10 1 0 -4.544122 -0.317113 -1.600812 11 1 0 -4.451410 -2.334093 -0.149801 12 1 0 -2.557825 -2.642218 1.427759 13 1 0 -0.761810 -0.959430 1.551572 14 8 0 -0.717846 2.434786 -0.552610 15 6 0 1.615460 0.201238 0.324422 16 6 0 2.045556 -0.907237 1.059581 17 6 0 2.912197 -1.844128 0.493155 18 6 0 3.359298 -1.677200 -0.817861 19 6 0 2.941110 -0.566943 -1.556262 20 6 0 2.077169 0.366998 -0.987697 21 1 0 1.761533 1.235822 -1.559284 22 1 0 3.289982 -0.427863 -2.576129 23 1 0 4.034405 -2.404599 -1.260622 24 1 0 3.243826 -2.697656 1.078607 25 1 0 1.714451 -1.030693 2.088945 26 8 0 1.324703 2.507155 1.014211 27 1 0 0.838529 3.069745 0.376713 28 1 0 0.414898 0.927430 1.953923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8219341 0.3766780 0.3099158 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.1495256342 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001859 -0.002228 -0.002531 Ang= 0.44 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) = -691.154788039 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 -0.000306108 -0.000353576 0.000381881 2 6 -0.000137844 0.000441321 -0.000211125 3 6 0.000151541 0.000074729 0.000131773 4 6 0.000006688 -0.000116587 0.000055442 5 6 -0.000011929 -0.000060845 0.000024172 6 6 0.000011312 -0.000024758 0.000016910 7 6 0.000025726 0.000024535 0.000044483 8 6 -0.000071734 -0.000002500 0.000023440 9 1 0.000035758 0.000019602 0.000022179 10 1 -0.000001188 -0.000025528 -0.000010779 11 1 -0.000003588 0.000013363 0.000010126 12 1 -0.000009042 0.000014067 -0.000011502 13 1 0.000095653 -0.000030968 0.000033492 14 8 0.000072347 -0.000201343 0.000043211 15 6 0.000306366 0.000128664 -0.000141771 16 6 -0.000436370 0.000045623 0.000106294 17 6 0.000165619 -0.000230742 -0.000173689 18 6 0.000095494 0.000253667 0.000007195 19 6 -0.000193311 -0.000077741 0.000080445 20 6 0.000150757 -0.000176387 -0.000051476 21 1 -0.000007140 -0.000000219 -0.000005986 22 1 0.000049230 0.000013712 -0.000036651 23 1 -0.000015826 -0.000035893 0.000000243 24 1 -0.000013216 0.000028515 0.000020087 25 1 0.000045836 -0.000001843 -0.000005324 26 8 -0.000164329 0.000427131 0.000010549 27 1 0.000275234 -0.000046523 -0.000141676 28 1 -0.000115935 -0.000099476 -0.000221942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441321 RMS 0.000145435 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 0.000621095 RMS 0.000112036 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.30D-05 DEPred=-1.85D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 2.8559D+00 2.3629D-01 Trust test= 1.24D+00 RLast= 7.88D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00213 0.00401 0.00641 0.01523 0.01550 Eigenvalues --- 0.01812 0.02022 0.02069 0.02089 0.02112 Eigenvalues --- 0.02126 0.02135 0.02138 0.02141 0.02144 Eigenvalues --- 0.02148 0.02149 0.02152 0.02157 0.02165 Eigenvalues --- 0.02186 0.02268 0.03706 0.05997 0.07035 Eigenvalues --- 0.07985 0.15524 0.15772 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16021 Eigenvalues --- 0.16046 0.16210 0.18040 0.21745 0.21976 Eigenvalues --- 0.22002 0.22060 0.22225 0.23164 0.23632 Eigenvalues --- 0.25080 0.26040 0.26133 0.31047 0.32461 Eigenvalues --- 0.33425 0.34958 0.35168 0.35173 0.35184 Eigenvalues --- 0.35196 0.35216 0.35225 0.35262 0.35432 Eigenvalues --- 0.35717 0.37857 0.41515 0.41863 0.42029 Eigenvalues --- 0.42344 0.45030 0.45462 0.45566 0.46053 Eigenvalues --- 0.46144 0.46334 0.46654 0.47035 0.48232 Eigenvalues --- 0.53187 0.55202 0.96244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.48916108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75961 -0.73021 -0.28678 0.18927 0.06812 Iteration 1 RMS(Cart)= 0.02807255 RMS(Int)= 0.00019727 Iteration 2 RMS(Cart)= 0.00032557 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92483 0.00008 -0.00216 0.00016 -0.00200 2.92283 R2 2.88504 0.00025 0.00152 -0.00005 0.00147 2.88651 R3 2.66194 -0.00011 -0.00142 0.00029 -0.00113 2.66081 R4 2.07815 -0.00014 0.00064 -0.00004 0.00060 2.07875 R5 2.80949 0.00037 0.00071 0.00028 0.00099 2.81048 R6 2.31921 0.00009 -0.00028 0.00017 -0.00011 2.31910 R7 2.65273 -0.00004 -0.00042 0.00015 -0.00028 2.65245 R8 2.65574 0.00009 -0.00011 0.00008 -0.00004 2.65570 R9 2.63373 0.00002 0.00002 0.00000 0.00002 2.63375 R10 2.04834 -0.00004 -0.00002 -0.00005 -0.00007 2.04827 R11 2.63847 -0.00002 0.00011 -0.00003 0.00008 2.63855 R12 2.05275 0.00001 0.00001 0.00001 0.00001 2.05276 R13 2.64227 -0.00006 -0.00010 -0.00003 -0.00013 2.64214 R14 2.05366 0.00001 -0.00001 0.00000 0.00000 2.05366 R15 2.62784 0.00003 0.00035 -0.00002 0.00032 2.62817 R16 2.05302 0.00000 0.00002 0.00000 0.00002 2.05304 R17 2.05023 -0.00004 -0.00011 -0.00002 -0.00012 2.05011 R18 2.64167 -0.00017 -0.00107 0.00008 -0.00099 2.64068 R19 2.64717 0.00019 0.00058 0.00020 0.00078 2.64796 R20 2.63863 0.00020 0.00078 0.00011 0.00089 2.63952 R21 2.05665 -0.00001 0.00019 -0.00005 0.00014 2.05678 R22 2.63651 -0.00014 -0.00069 -0.00007 -0.00076 2.63575 R23 2.05385 0.00000 0.00001 -0.00001 -0.00001 2.05384 R24 2.64075 0.00011 0.00072 -0.00001 0.00070 2.64145 R25 2.05356 0.00000 -0.00001 0.00001 0.00001 2.05357 R26 2.63338 -0.00006 -0.00055 0.00004 -0.00051 2.63287 R27 2.05380 0.00000 -0.00002 0.00001 -0.00001 2.05379 R28 2.05381 0.00000 0.00014 0.00002 0.00016 2.05397 R29 1.85085 -0.00017 0.00047 -0.00016 0.00031 1.85116 A1 1.92553 0.00019 0.00296 0.00062 0.00358 1.92911 A2 1.89269 0.00008 0.00076 0.00016 0.00091 1.89361 A3 1.89924 0.00003 -0.00112 -0.00013 -0.00125 1.89799 A4 1.94259 -0.00009 0.00051 -0.00094 -0.00044 1.94215 A5 1.89945 -0.00007 -0.00232 0.00046 -0.00186 1.89759 A6 1.90379 -0.00014 -0.00084 -0.00017 -0.00101 1.90278 A7 2.12639 0.00062 0.00033 0.00005 0.00036 2.12676 A8 2.04052 -0.00019 0.00024 0.00017 0.00041 2.04093 A9 2.11622 -0.00043 -0.00051 -0.00022 -0.00074 2.11548 A10 2.14474 0.00035 0.00056 0.00005 0.00061 2.14535 A11 2.05774 -0.00023 -0.00100 0.00016 -0.00084 2.05690 A12 2.08050 -0.00012 0.00044 -0.00023 0.00021 2.08071 A13 2.09882 0.00003 -0.00035 0.00010 -0.00025 2.09857 A14 2.10162 0.00006 0.00021 0.00000 0.00021 2.10182 A15 2.08273 -0.00009 0.00013 -0.00010 0.00002 2.08275 A16 2.09586 0.00007 0.00029 0.00002 0.00031 2.09617 A17 2.09064 -0.00005 -0.00046 0.00004 -0.00042 2.09022 A18 2.09668 -0.00001 0.00017 -0.00006 0.00011 2.09679 A19 2.09542 -0.00005 -0.00014 -0.00004 -0.00018 2.09524 A20 2.09326 0.00002 -0.00005 0.00002 -0.00003 2.09323 A21 2.09451 0.00003 0.00019 0.00002 0.00021 2.09472 A22 2.09346 -0.00001 -0.00003 0.00001 -0.00002 2.09344 A23 2.09598 0.00002 0.00019 0.00000 0.00019 2.09617 A24 2.09374 -0.00001 -0.00016 -0.00002 -0.00017 2.09357 A25 2.10230 0.00008 -0.00020 0.00013 -0.00006 2.10223 A26 2.06620 -0.00001 0.00098 -0.00026 0.00072 2.06692 A27 2.11469 -0.00007 -0.00078 0.00013 -0.00066 2.11403 A28 2.11616 -0.00017 0.00039 -0.00093 -0.00055 2.11561 A29 2.08933 0.00017 -0.00091 0.00106 0.00015 2.08947 A30 2.07718 0.00000 0.00043 -0.00018 0.00025 2.07743 A31 2.10561 0.00000 -0.00029 0.00009 -0.00020 2.10541 A32 2.08719 0.00004 0.00053 -0.00017 0.00036 2.08755 A33 2.09024 -0.00004 -0.00023 0.00009 -0.00014 2.09010 A34 2.09417 0.00001 0.00005 -0.00001 0.00004 2.09422 A35 2.09186 -0.00004 -0.00053 0.00000 -0.00053 2.09133 A36 2.09711 0.00003 0.00048 0.00001 0.00049 2.09760 A37 2.08942 0.00001 0.00014 0.00001 0.00015 2.08957 A38 2.09654 0.00004 0.00029 0.00010 0.00038 2.09692 A39 2.09721 -0.00005 -0.00043 -0.00011 -0.00054 2.09667 A40 2.09719 -0.00001 -0.00021 0.00002 -0.00020 2.09699 A41 2.09608 -0.00006 -0.00045 -0.00014 -0.00059 2.09550 A42 2.08992 0.00007 0.00066 0.00012 0.00078 2.09070 A43 2.10273 -0.00001 -0.00012 0.00006 -0.00006 2.10267 A44 2.08460 0.00001 -0.00017 0.00023 0.00006 2.08466 A45 2.09583 0.00001 0.00029 -0.00029 0.00000 2.09582 A46 1.82929 -0.00026 -0.00178 0.00072 -0.00107 1.82822 D1 1.22858 -0.00005 -0.00136 0.00021 -0.00115 1.22744 D2 -1.90216 0.00001 -0.00628 0.00028 -0.00600 -1.90816 D3 -2.92295 0.00001 0.00160 -0.00046 0.00115 -2.92180 D4 0.22949 0.00007 -0.00332 -0.00039 -0.00370 0.22578 D5 -0.85415 -0.00010 0.00040 -0.00064 -0.00024 -0.85439 D6 2.29829 -0.00004 -0.00452 -0.00058 -0.00510 2.29320 D7 -2.15075 -0.00006 -0.01369 -0.01052 -0.02420 -2.17496 D8 1.02586 -0.00002 -0.01021 -0.00923 -0.01944 1.00642 D9 2.03047 -0.00023 -0.01695 -0.01052 -0.02747 2.00300 D10 -1.07610 -0.00020 -0.01347 -0.00923 -0.02270 -1.09881 D11 -0.06815 0.00005 -0.01471 -0.01003 -0.02474 -0.09289 D12 3.10847 0.00008 -0.01123 -0.00874 -0.01998 3.08849 D13 -0.16416 -0.00021 -0.00454 -0.00334 -0.00788 -0.17204 D14 1.95705 0.00002 -0.00004 -0.00305 -0.00310 1.95395 D15 -2.23008 -0.00021 -0.00315 -0.00318 -0.00633 -2.23642 D16 0.11821 -0.00010 -0.01305 -0.01308 -0.02613 0.09208 D17 -3.04579 -0.00009 -0.01336 -0.01377 -0.02713 -3.07292 D18 -3.03470 -0.00016 -0.00791 -0.01315 -0.02106 -3.05576 D19 0.08448 -0.00015 -0.00822 -0.01384 -0.02206 0.06242 D20 3.12137 -0.00001 -0.00226 0.00023 -0.00203 3.11934 D21 -0.02621 -0.00003 -0.00598 -0.00049 -0.00646 -0.03267 D22 0.00247 -0.00002 -0.00193 0.00092 -0.00101 0.00146 D23 3.13808 -0.00004 -0.00565 0.00021 -0.00544 3.13264 D24 -3.12563 0.00000 0.00184 0.00030 0.00214 -3.12348 D25 0.01481 -0.00001 0.00099 0.00046 0.00146 0.01626 D26 -0.00559 0.00002 0.00155 -0.00036 0.00119 -0.00440 D27 3.13484 0.00001 0.00070 -0.00020 0.00050 3.13534 D28 0.00156 0.00000 0.00065 -0.00082 -0.00017 0.00139 D29 -3.14148 0.00001 0.00080 -0.00078 0.00002 -3.14146 D30 -3.13411 0.00002 0.00433 -0.00012 0.00421 -3.12990 D31 0.00604 0.00003 0.00448 -0.00008 0.00440 0.01044 D32 -0.00253 0.00001 0.00104 0.00015 0.00119 -0.00134 D33 3.13974 0.00001 0.00053 0.00047 0.00100 3.14073 D34 3.14051 0.00001 0.00089 0.00011 0.00100 3.14151 D35 -0.00041 0.00001 0.00038 0.00043 0.00080 0.00040 D36 -0.00058 -0.00001 -0.00142 0.00041 -0.00101 -0.00159 D37 -3.14022 -0.00001 -0.00172 0.00042 -0.00130 -3.14152 D38 3.14034 -0.00001 -0.00091 0.00010 -0.00081 3.13952 D39 0.00070 -0.00001 -0.00121 0.00010 -0.00111 -0.00041 D40 0.00467 -0.00001 0.00011 -0.00030 -0.00019 0.00448 D41 -3.13573 0.00000 0.00099 -0.00047 0.00052 -3.13521 D42 -3.13888 0.00000 0.00041 -0.00031 0.00011 -3.13877 D43 0.00391 0.00001 0.00128 -0.00047 0.00081 0.00472 D44 -3.11756 0.00001 0.00264 0.00091 0.00355 -3.11401 D45 0.00553 0.00003 0.00342 0.00124 0.00466 0.01020 D46 -0.01076 -0.00002 -0.00084 -0.00034 -0.00118 -0.01194 D47 3.11234 0.00000 -0.00006 -0.00001 -0.00007 3.11227 D48 3.11917 -0.00003 -0.00213 -0.00149 -0.00362 3.11555 D49 -0.01492 -0.00002 -0.00234 -0.00095 -0.00328 -0.01820 D50 0.01182 0.00001 0.00127 -0.00021 0.00106 0.01288 D51 -3.12227 0.00002 0.00106 0.00033 0.00139 -3.12088 D52 0.00224 0.00001 0.00013 0.00043 0.00056 0.00280 D53 3.13439 0.00001 0.00068 0.00007 0.00075 3.13513 D54 -3.12083 -0.00001 -0.00065 0.00010 -0.00056 -3.12138 D55 0.01132 0.00000 -0.00011 -0.00026 -0.00037 0.01096 D56 0.00535 0.00001 0.00015 0.00004 0.00020 0.00555 D57 3.14078 0.00000 -0.00040 -0.00002 -0.00042 3.14036 D58 -3.12677 0.00001 -0.00039 0.00040 0.00002 -3.12676 D59 0.00866 0.00000 -0.00094 0.00034 -0.00060 0.00806 D60 -0.00429 -0.00001 0.00028 -0.00059 -0.00031 -0.00460 D61 3.13561 -0.00001 0.00014 -0.00017 -0.00003 3.13559 D62 -3.13971 0.00000 0.00083 -0.00053 0.00030 -3.13941 D63 0.00019 0.00000 0.00069 -0.00011 0.00058 0.00077 D64 -0.00438 0.00001 -0.00100 0.00068 -0.00032 -0.00470 D65 3.12966 0.00000 -0.00079 0.00014 -0.00065 3.12901 D66 3.13890 0.00000 -0.00086 0.00025 -0.00060 3.13830 D67 -0.01024 -0.00001 -0.00065 -0.00029 -0.00093 -0.01118 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.087989 0.001800 NO RMS Displacement 0.028072 0.001200 NO Predicted change in Energy=-1.224117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419863 0.450486 0.113563 2 6 0 0.464536 -0.265610 1.483772 3 6 0 1.532829 0.012654 2.480371 4 6 0 2.503782 1.009981 2.299450 5 6 0 3.464315 1.241013 3.282536 6 6 0 3.466034 0.479220 4.452671 7 6 0 2.502662 -0.516358 4.641329 8 6 0 1.541111 -0.746229 3.663163 9 1 0 0.781239 -1.509694 3.792226 10 1 0 2.503148 -1.109575 5.551497 11 1 0 4.216767 0.661149 5.217080 12 1 0 4.212067 2.014927 3.134496 13 1 0 2.520692 1.601277 1.391202 14 8 0 -0.421300 -1.083482 1.712762 15 6 0 1.557831 -0.035306 -0.782100 16 6 0 2.468038 0.861784 -1.347294 17 6 0 3.484366 0.407612 -2.190967 18 6 0 3.595620 -0.952569 -2.478957 19 6 0 2.682950 -1.855085 -1.925487 20 6 0 1.669593 -1.398794 -1.085215 21 1 0 0.953418 -2.100021 -0.664797 22 1 0 2.761117 -2.915445 -2.150662 23 1 0 4.384666 -1.308538 -3.135930 24 1 0 4.181508 1.117554 -2.628241 25 1 0 2.373214 1.926090 -1.140210 26 8 0 -0.834865 0.206816 -0.477083 27 1 0 -1.247461 -0.478951 0.087793 28 1 0 0.535603 1.532268 0.276084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546694 0.000000 3 C 2.651824 1.487242 0.000000 4 C 3.071458 2.539880 1.403618 0.000000 5 C 4.464976 3.808429 2.425484 1.393720 0.000000 6 C 5.301682 4.286970 2.800880 2.417435 1.396262 7 C 5.076761 3.766563 2.426967 2.795373 2.420630 8 C 3.910113 2.477852 1.405336 2.422958 2.791545 9 H 4.183953 2.641402 2.145552 3.397690 3.876219 10 H 6.028681 4.627591 3.410679 3.881794 3.405479 11 H 6.364491 5.373612 3.887627 3.401259 2.155200 12 H 5.094538 4.687187 3.408121 2.150687 1.086274 13 H 2.714805 2.778780 2.164691 1.083897 2.144145 14 O 2.370243 1.227215 2.368408 3.644571 4.792230 15 C 1.527474 2.526363 3.262920 3.388717 4.667434 16 C 2.549174 3.646912 4.030714 3.649929 4.750968 17 C 3.834563 4.803781 5.077981 4.635541 5.536623 18 C 4.333031 5.096942 5.457261 5.279857 6.166347 19 C 3.820333 4.367017 4.921668 5.107916 6.108998 20 C 2.533521 3.055481 3.837225 4.237220 5.409885 21 H 2.719487 2.867127 3.832909 4.567549 5.748786 22 H 4.683767 5.050249 5.615062 5.939587 6.876792 23 H 5.419690 6.147908 6.435944 6.201340 6.967350 24 H 4.702387 5.712939 5.859541 5.206580 5.955408 25 H 2.750442 3.915595 4.180441 3.561961 4.606572 26 O 1.408041 2.399288 3.793442 4.415968 5.804071 27 H 1.909054 2.219281 3.700827 4.602193 5.946889 28 H 1.100028 2.167009 2.857021 2.870631 4.207248 6 7 8 9 10 6 C 0.000000 7 C 1.398160 0.000000 8 C 2.414617 1.390766 0.000000 9 H 3.405891 2.161248 1.084870 0.000000 10 H 2.158434 1.086422 2.150196 2.494014 0.000000 11 H 1.086748 2.157816 3.399192 4.306463 2.486722 12 H 2.156976 3.405879 3.877818 4.962473 4.304045 13 H 3.394889 3.879179 3.410597 4.297529 4.965590 14 O 5.006047 4.177044 2.787268 2.439657 4.825865 15 C 5.595427 5.526093 4.501784 4.868406 6.493238 16 C 5.897621 6.145248 5.343180 5.906256 7.175012 17 C 6.644049 6.964031 6.275224 6.839705 7.950497 18 C 7.079144 7.216877 6.479910 6.896293 8.105945 19 C 6.836892 6.704309 5.810884 6.035564 7.516210 20 C 6.117378 5.853717 4.794731 4.958921 6.695104 21 H 6.257331 5.750053 4.572677 4.499242 6.482666 22 H 7.458194 7.207882 6.324119 6.419811 7.915237 23 H 7.850276 8.040849 7.391189 7.811818 8.891069 24 H 7.145535 7.637724 7.072987 7.725714 8.642054 25 H 5.879455 6.277619 5.559323 6.218353 7.349223 26 O 6.547854 6.153065 4.867771 4.877007 7.015625 27 H 6.495174 5.899112 4.542119 4.347514 6.657088 28 H 5.209627 5.207836 4.204153 4.655870 6.219369 11 12 13 14 15 11 H 0.000000 12 H 2.483926 0.000000 13 H 4.289272 2.463925 0.000000 14 O 6.069238 5.752352 3.995829 0.000000 15 C 6.598875 5.156370 2.885957 3.352606 0.000000 16 C 6.796271 4.945484 2.837072 4.636407 1.397387 17 C 7.448480 5.610131 3.896850 5.719851 2.427472 18 C 7.887895 6.379412 4.759803 5.807176 2.805936 19 C 7.726596 6.551230 4.793036 4.844440 2.425865 20 C 7.102843 5.993632 3.982140 3.507125 1.401239 21 H 7.271175 6.479677 4.514763 2.928478 2.154559 22 H 8.318327 7.372023 5.744857 5.330095 3.408234 23 H 8.583743 7.098835 5.695292 6.830650 3.892639 24 H 7.858664 5.832268 4.375868 6.698859 3.408959 25 H 6.738983 4.654286 2.556423 5.000628 2.154104 26 O 7.625542 6.464076 4.085923 2.575136 2.424180 27 H 7.580713 6.731142 4.497244 1.920553 2.970387 28 H 6.222801 4.681866 2.277900 3.133984 2.149882 16 17 18 19 20 16 C 0.000000 17 C 1.396775 0.000000 18 C 2.417433 1.394779 0.000000 19 C 2.786014 2.415067 1.397795 0.000000 20 C 2.411724 2.789121 2.418929 1.393252 0.000000 21 H 3.395904 3.875967 3.404270 2.154209 1.086912 22 H 3.872822 3.401091 2.158021 1.086819 2.151007 23 H 3.403379 2.156077 1.086703 2.158640 3.403705 24 H 2.154582 1.086845 2.156608 3.402370 3.875907 25 H 1.088404 2.155116 3.401940 3.874259 3.398965 26 O 3.477846 4.651179 4.998086 4.327162 3.036464 27 H 4.202615 5.326249 5.501632 4.625491 3.275860 28 H 2.611361 4.005796 4.809197 4.575170 3.424937 21 22 23 24 25 21 H 0.000000 22 H 2.478001 0.000000 23 H 4.301908 2.487733 0.000000 24 H 4.962708 4.302403 2.486954 0.000000 25 H 4.295510 4.961042 4.300193 2.477478 0.000000 26 O 2.924840 5.047818 6.050560 5.533617 3.699649 27 H 2.835159 5.197680 6.542283 6.276892 4.516802 28 H 3.775361 5.533910 5.875995 4.679713 2.353253 26 27 28 26 O 0.000000 27 H 0.979591 0.000000 28 H 2.049942 2.694397 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 0.687525 1.251216 0.933755 2 6 0 -0.601130 1.394226 0.090440 3 6 0 -1.633120 0.324205 0.046385 4 6 0 -1.567809 -0.831697 0.839965 5 6 0 -2.580244 -1.787180 0.773007 6 6 0 -3.664689 -1.599353 -0.086206 7 6 0 -3.737962 -0.450979 -0.880384 8 6 0 -2.730529 0.505427 -0.812580 9 1 0 -2.770958 1.406236 -1.415781 10 1 0 -4.581399 -0.303914 -1.549188 11 1 0 -4.452200 -2.346538 -0.136820 12 1 0 -2.521895 -2.678812 1.390729 13 1 0 -0.726276 -0.995353 1.503192 14 8 0 -0.733871 2.432450 -0.550283 15 6 0 1.616144 0.205285 0.319855 16 6 0 2.074726 -0.883352 1.066355 17 6 0 2.949705 -1.814819 0.502652 18 6 0 3.376431 -1.661196 -0.816330 19 6 0 2.930100 -0.569436 -1.566451 20 6 0 2.058250 0.358589 -1.000944 21 1 0 1.721101 1.213459 -1.581380 22 1 0 3.263521 -0.441311 -2.592896 23 1 0 4.058048 -2.383749 -1.257053 24 1 0 3.302921 -2.653328 1.097104 25 1 0 1.759071 -0.996530 2.101814 26 8 0 1.314270 2.509847 1.008708 27 1 0 0.828466 3.068933 0.367605 28 1 0 0.412023 0.926916 1.948147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8253589 0.3754093 0.3088469 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.9094219286 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000059 -0.001725 -0.002439 Ang= 0.34 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) = -691.154806981 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000475675 0.000249990 -0.000069520 2 6 0.000157984 0.000502973 0.000263545 3 6 -0.000189447 -0.000068488 0.000016393 4 6 0.000163167 -0.000151962 0.000027801 5 6 -0.000001128 -0.000003065 0.000013700 6 6 0.000018533 0.000033014 -0.000027023 7 6 -0.000070826 -0.000024180 -0.000037451 8 6 0.000130207 0.000039209 0.000225086 9 1 -0.000005845 0.000007933 -0.000052684 10 1 -0.000014882 0.000008229 0.000005480 11 1 0.000008639 -0.000009147 0.000004819 12 1 0.000023210 -0.000012182 -0.000000415 13 1 0.000000829 0.000053115 0.000040177 14 8 -0.000035228 -0.000367580 -0.000091665 15 6 -0.000329366 -0.000322661 0.000136270 16 6 0.000037612 0.000176029 -0.000068215 17 6 -0.000015195 0.000074004 0.000025860 18 6 -0.000034754 -0.000067404 -0.000000082 19 6 0.000071802 0.000023685 -0.000062120 20 6 0.000050651 0.000038044 0.000010718 21 1 0.000033744 -0.000023597 0.000001236 22 1 -0.000006882 0.000006854 -0.000013341 23 1 0.000011434 -0.000007144 0.000017603 24 1 0.000003409 -0.000003000 -0.000007770 25 1 0.000010883 -0.000050333 0.000010382 26 8 -0.000526080 0.000036992 -0.000010783 27 1 0.000149718 0.000095765 -0.000223626 28 1 -0.000117867 -0.000235094 -0.000134374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526080 RMS 0.000142700 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 0.000450144 RMS 0.000097096 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.89D-05 DEPred=-1.22D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 2.8559D+00 2.3282D-01 Trust test= 1.55D+00 RLast= 7.76D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00176 0.00298 0.00598 0.01446 0.01546 Eigenvalues --- 0.01709 0.02049 0.02085 0.02104 0.02112 Eigenvalues --- 0.02129 0.02136 0.02138 0.02142 0.02144 Eigenvalues --- 0.02148 0.02149 0.02156 0.02164 0.02169 Eigenvalues --- 0.02201 0.02281 0.03822 0.06068 0.06981 Eigenvalues --- 0.08054 0.15219 0.15881 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16016 Eigenvalues --- 0.16062 0.16137 0.18504 0.21750 0.21985 Eigenvalues --- 0.22002 0.22060 0.22278 0.23201 0.23802 Eigenvalues --- 0.25025 0.25744 0.27530 0.31265 0.31786 Eigenvalues --- 0.33284 0.34678 0.35136 0.35173 0.35181 Eigenvalues --- 0.35185 0.35208 0.35217 0.35241 0.35441 Eigenvalues --- 0.35648 0.36315 0.41768 0.41886 0.42034 Eigenvalues --- 0.42278 0.45100 0.45441 0.45851 0.46030 Eigenvalues --- 0.46127 0.46415 0.46630 0.47119 0.48482 Eigenvalues --- 0.54679 0.57685 0.96785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.95644560D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24777 -1.65885 0.20888 0.28126 -0.07907 Iteration 1 RMS(Cart)= 0.02925345 RMS(Int)= 0.00021303 Iteration 2 RMS(Cart)= 0.00035732 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92283 0.00033 -0.00099 0.00002 -0.00096 2.92187 R2 2.88651 -0.00010 0.00112 -0.00033 0.00079 2.88730 R3 2.66081 0.00041 -0.00047 0.00085 0.00038 2.66119 R4 2.07875 -0.00026 0.00002 -0.00059 -0.00057 2.07818 R5 2.81048 0.00017 0.00103 -0.00062 0.00041 2.81089 R6 2.31910 0.00025 0.00019 0.00005 0.00025 2.31935 R7 2.65245 0.00008 -0.00015 0.00014 -0.00001 2.65245 R8 2.65570 0.00011 0.00015 -0.00002 0.00013 2.65583 R9 2.63375 0.00001 0.00005 -0.00004 0.00001 2.63376 R10 2.04827 0.00000 -0.00005 0.00016 0.00011 2.04838 R11 2.63855 -0.00005 -0.00002 0.00007 0.00004 2.63860 R12 2.05276 0.00001 0.00002 0.00000 0.00002 2.05278 R13 2.64214 0.00001 -0.00010 0.00011 0.00002 2.64216 R14 2.05366 0.00001 0.00001 0.00001 0.00001 2.05367 R15 2.62817 -0.00007 0.00017 -0.00012 0.00005 2.62822 R16 2.05304 0.00000 0.00001 0.00000 0.00001 2.05305 R17 2.05011 -0.00001 -0.00014 0.00008 -0.00006 2.05005 R18 2.64068 0.00014 -0.00069 0.00046 -0.00024 2.64044 R19 2.64796 0.00002 0.00074 -0.00031 0.00044 2.64839 R20 2.63952 -0.00003 0.00075 -0.00029 0.00046 2.63998 R21 2.05678 -0.00005 0.00001 -0.00001 0.00000 2.05678 R22 2.63575 0.00004 -0.00062 0.00019 -0.00043 2.63532 R23 2.05384 0.00000 -0.00001 0.00001 0.00000 2.05384 R24 2.64145 -0.00005 0.00052 -0.00011 0.00041 2.64186 R25 2.05357 0.00000 0.00001 -0.00001 0.00000 2.05357 R26 2.63287 0.00006 -0.00035 0.00012 -0.00023 2.63263 R27 2.05379 0.00000 0.00000 -0.00002 -0.00002 2.05377 R28 2.05397 0.00000 0.00008 0.00005 0.00013 2.05409 R29 1.85116 -0.00026 -0.00006 -0.00017 -0.00022 1.85093 A1 1.92911 0.00002 0.00248 -0.00099 0.00148 1.93059 A2 1.89361 0.00011 0.00095 0.00038 0.00132 1.89493 A3 1.89799 0.00001 -0.00015 0.00061 0.00046 1.89845 A4 1.94215 -0.00005 -0.00016 0.00097 0.00082 1.94296 A5 1.89759 0.00003 -0.00119 -0.00028 -0.00147 1.89612 A6 1.90278 -0.00012 -0.00198 -0.00069 -0.00268 1.90010 A7 2.12676 0.00045 0.00134 -0.00063 0.00072 2.12747 A8 2.04093 -0.00026 -0.00035 -0.00009 -0.00044 2.04049 A9 2.11548 -0.00019 -0.00099 0.00072 -0.00027 2.11521 A10 2.14535 0.00017 0.00073 -0.00058 0.00015 2.14550 A11 2.05690 -0.00002 -0.00055 0.00043 -0.00011 2.05679 A12 2.08071 -0.00015 -0.00020 0.00020 0.00000 2.08071 A13 2.09857 0.00006 0.00000 -0.00010 -0.00010 2.09847 A14 2.10182 0.00001 0.00025 -0.00008 0.00017 2.10199 A15 2.08275 -0.00007 -0.00028 0.00018 -0.00010 2.08265 A16 2.09617 0.00001 0.00026 -0.00008 0.00018 2.09635 A17 2.09022 0.00000 -0.00030 0.00008 -0.00022 2.09000 A18 2.09679 -0.00002 0.00004 0.00000 0.00004 2.09683 A19 2.09524 -0.00002 -0.00021 0.00011 -0.00011 2.09513 A20 2.09323 0.00001 0.00001 -0.00001 0.00000 2.09323 A21 2.09472 0.00001 0.00020 -0.00009 0.00011 2.09482 A22 2.09344 0.00001 0.00000 0.00000 0.00000 2.09344 A23 2.09617 0.00000 0.00016 0.00000 0.00016 2.09633 A24 2.09357 -0.00001 -0.00016 0.00000 -0.00016 2.09341 A25 2.10223 0.00008 0.00015 -0.00012 0.00004 2.10227 A26 2.06692 -0.00009 0.00024 -0.00013 0.00011 2.06703 A27 2.11403 0.00001 -0.00040 0.00025 -0.00015 2.11388 A28 2.11561 -0.00029 -0.00103 -0.00088 -0.00191 2.11370 A29 2.08947 0.00033 0.00084 0.00092 0.00175 2.09122 A30 2.07743 -0.00004 0.00008 -0.00002 0.00006 2.07749 A31 2.10541 0.00002 -0.00008 0.00012 0.00004 2.10545 A32 2.08755 -0.00002 0.00031 -0.00024 0.00007 2.08762 A33 2.09010 0.00000 -0.00022 0.00013 -0.00009 2.09000 A34 2.09422 -0.00001 0.00002 -0.00012 -0.00010 2.09412 A35 2.09133 0.00001 -0.00040 0.00014 -0.00026 2.09107 A36 2.09760 0.00000 0.00038 -0.00001 0.00036 2.09797 A37 2.08957 0.00001 0.00011 -0.00002 0.00010 2.08967 A38 2.09692 0.00000 0.00038 -0.00007 0.00031 2.09723 A39 2.09667 -0.00001 -0.00049 0.00009 -0.00041 2.09626 A40 2.09699 0.00003 -0.00010 0.00016 0.00006 2.09705 A41 2.09550 -0.00002 -0.00057 0.00015 -0.00042 2.09507 A42 2.09070 -0.00001 0.00067 -0.00031 0.00036 2.09106 A43 2.10267 -0.00001 -0.00004 -0.00012 -0.00016 2.10252 A44 2.08466 0.00004 0.00014 0.00032 0.00046 2.08512 A45 2.09582 -0.00003 -0.00010 -0.00020 -0.00030 2.09552 A46 1.82822 0.00002 -0.00068 -0.00016 -0.00085 1.82737 D1 1.22744 -0.00003 0.00301 0.00608 0.00909 1.23653 D2 -1.90816 0.00009 0.00048 0.00639 0.00688 -1.90129 D3 -2.92180 -0.00001 0.00500 0.00691 0.01191 -2.90989 D4 0.22578 0.00011 0.00247 0.00722 0.00969 0.23548 D5 -0.85439 -0.00008 0.00308 0.00664 0.00972 -0.84467 D6 2.29320 0.00003 0.00055 0.00695 0.00750 2.30069 D7 -2.17496 0.00000 -0.01508 -0.00970 -0.02477 -2.19973 D8 1.00642 0.00000 -0.01164 -0.01042 -0.02206 0.98436 D9 2.00300 -0.00012 -0.01784 -0.01015 -0.02799 1.97501 D10 -1.09881 -0.00012 -0.01440 -0.01087 -0.02527 -1.12408 D11 -0.09289 0.00004 -0.01452 -0.00972 -0.02423 -0.11713 D12 3.08849 0.00004 -0.01108 -0.01044 -0.02152 3.06697 D13 -0.17204 -0.00009 -0.01356 -0.00688 -0.02045 -0.19249 D14 1.95395 -0.00003 -0.00995 -0.00725 -0.01720 1.93675 D15 -2.23642 -0.00010 -0.01281 -0.00744 -0.02024 -2.25666 D16 0.09208 -0.00006 -0.02653 -0.00898 -0.03551 0.05656 D17 -3.07292 -0.00003 -0.02706 -0.00636 -0.03342 -3.10635 D18 -3.05576 -0.00018 -0.02389 -0.00931 -0.03320 -3.08896 D19 0.06242 -0.00015 -0.02443 -0.00669 -0.03111 0.03131 D20 3.11934 0.00003 -0.00069 0.00181 0.00113 3.12046 D21 -0.03267 0.00004 -0.00358 0.00144 -0.00213 -0.03480 D22 0.00146 0.00000 -0.00014 -0.00085 -0.00099 0.00047 D23 3.13264 0.00001 -0.00303 -0.00122 -0.00425 3.12839 D24 -3.12348 -0.00002 0.00119 -0.00086 0.00033 -3.12315 D25 0.01626 -0.00002 0.00080 -0.00105 -0.00025 0.01601 D26 -0.00440 0.00002 0.00069 0.00166 0.00235 -0.00206 D27 3.13534 0.00002 0.00030 0.00146 0.00176 3.13710 D28 0.00139 -0.00001 -0.00065 -0.00030 -0.00095 0.00044 D29 -3.14146 -0.00001 -0.00038 -0.00056 -0.00094 3.14079 D30 -3.12990 -0.00002 0.00221 0.00006 0.00228 -3.12763 D31 0.01044 -0.00002 0.00248 -0.00019 0.00229 0.01272 D32 -0.00134 0.00000 0.00089 0.00067 0.00156 0.00022 D33 3.14073 0.00000 0.00101 -0.00009 0.00091 -3.14154 D34 3.14151 0.00001 0.00062 0.00093 0.00155 -3.14013 D35 0.00040 0.00000 0.00074 0.00016 0.00090 0.00130 D36 -0.00159 0.00001 -0.00034 0.00013 -0.00021 -0.00180 D37 -3.14152 0.00000 -0.00067 -0.00023 -0.00090 3.14077 D38 3.13952 0.00001 -0.00046 0.00089 0.00044 3.13996 D39 -0.00041 0.00001 -0.00079 0.00054 -0.00025 -0.00066 D40 0.00448 -0.00002 -0.00045 -0.00130 -0.00175 0.00273 D41 -3.13521 -0.00002 -0.00005 -0.00110 -0.00115 -3.13637 D42 -3.13877 -0.00001 -0.00012 -0.00095 -0.00107 -3.13984 D43 0.00472 -0.00001 0.00028 -0.00075 -0.00047 0.00425 D44 -3.11401 0.00000 0.00247 0.00028 0.00275 -3.11126 D45 0.01020 0.00000 0.00343 0.00018 0.00360 0.01380 D46 -0.01194 0.00000 -0.00092 0.00102 0.00009 -0.01184 D47 3.11227 0.00001 0.00003 0.00091 0.00095 3.11321 D48 3.11555 -0.00001 -0.00305 0.00041 -0.00264 3.11291 D49 -0.01820 -0.00002 -0.00249 -0.00114 -0.00364 -0.02184 D50 0.01288 -0.00001 0.00033 -0.00027 0.00007 0.01294 D51 -3.12088 -0.00001 0.00089 -0.00183 -0.00093 -3.12181 D52 0.00280 0.00000 0.00071 -0.00082 -0.00012 0.00268 D53 3.13513 0.00000 0.00057 -0.00016 0.00041 3.13554 D54 -3.12138 -0.00001 -0.00026 -0.00071 -0.00097 -3.12235 D55 0.01096 -0.00001 -0.00039 -0.00005 -0.00045 0.01051 D56 0.00555 0.00000 0.00012 -0.00014 -0.00002 0.00553 D57 3.14036 0.00001 -0.00034 0.00069 0.00036 3.14071 D58 -3.12676 0.00000 0.00026 -0.00080 -0.00054 -3.12730 D59 0.00806 0.00001 -0.00020 0.00003 -0.00017 0.00789 D60 -0.00460 0.00000 -0.00070 0.00088 0.00018 -0.00442 D61 3.13559 0.00000 -0.00018 0.00055 0.00037 3.13596 D62 -3.13941 -0.00001 -0.00025 0.00005 -0.00020 -3.13961 D63 0.00077 -0.00001 0.00027 -0.00027 -0.00001 0.00077 D64 -0.00470 0.00001 0.00048 -0.00068 -0.00020 -0.00490 D65 3.12901 0.00001 -0.00008 0.00089 0.00080 3.12981 D66 3.13830 0.00000 -0.00004 -0.00035 -0.00039 3.13791 D67 -0.01118 0.00001 -0.00060 0.00122 0.00061 -0.01057 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.091778 0.001800 NO RMS Displacement 0.029302 0.001200 NO Predicted change in Energy=-8.695320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425791 0.449111 0.118435 2 6 0 0.471699 -0.274001 1.484337 3 6 0 1.535570 0.004791 2.485831 4 6 0 2.526006 0.980920 2.295195 5 6 0 3.481928 1.212919 3.282546 6 6 0 3.459034 0.474110 4.467134 7 6 0 2.476559 -0.500769 4.665201 8 6 0 1.520505 -0.732685 3.682102 9 1 0 0.746857 -1.480957 3.817867 10 1 0 2.458163 -1.076807 5.586160 11 1 0 4.205796 0.657449 5.235100 12 1 0 4.245351 1.969774 3.126430 13 1 0 2.563532 1.552711 1.375082 14 8 0 -0.411208 -1.096913 1.707197 15 6 0 1.560862 -0.032709 -0.783738 16 6 0 2.451505 0.871267 -1.368481 17 6 0 3.463747 0.423032 -2.220603 18 6 0 3.590208 -0.937981 -2.497056 19 6 0 2.696938 -1.847802 -1.923705 20 6 0 1.687719 -1.397610 -1.075405 21 1 0 0.987207 -2.105022 -0.639083 22 1 0 2.787627 -2.909028 -2.139872 23 1 0 4.376031 -1.289757 -3.160124 24 1 0 4.145681 1.138470 -2.672650 25 1 0 2.345104 1.936034 -1.169569 26 8 0 -0.831494 0.214813 -0.471046 27 1 0 -1.237690 -0.485731 0.079962 28 1 0 0.544316 1.529546 0.285807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546185 0.000000 3 C 2.652092 1.487459 0.000000 4 C 3.071157 2.540176 1.403615 0.000000 5 C 4.464859 3.808669 2.425415 1.393726 0.000000 6 C 5.302111 4.287298 2.800989 2.417586 1.396285 7 C 5.077500 3.766800 2.427078 2.795493 2.420585 8 C 3.910852 2.478014 1.405405 2.423013 2.791452 9 H 4.184979 2.641556 2.145655 3.397756 3.876100 10 H 6.029510 4.627688 3.410730 3.881920 3.405522 11 H 6.364912 5.373946 3.887744 3.401377 2.155226 12 H 5.094064 4.687370 3.407996 2.150565 1.086285 13 H 2.714227 2.779312 2.164838 1.083955 2.144138 14 O 2.369584 1.227346 2.368537 3.645595 4.793074 15 C 1.527891 2.527580 3.269881 3.382125 4.666556 16 C 2.548067 3.656479 4.055297 3.666073 4.776039 17 C 3.834182 4.812980 5.103264 4.645753 5.559577 18 C 4.333399 5.100731 5.471702 5.270709 6.167811 19 C 3.821551 4.363861 4.921878 5.082322 6.090096 20 C 2.535369 3.048521 3.830441 4.209641 5.387558 21 H 2.722612 2.850842 3.810131 4.527795 5.710651 22 H 4.685649 5.043984 5.608486 5.905079 6.846540 23 H 5.420055 6.151957 6.451425 6.191855 6.969276 24 H 4.701377 5.724837 5.891336 5.227585 5.992534 25 H 2.748391 3.929009 4.212718 3.598549 4.651514 26 O 1.408243 2.400161 3.793444 4.417218 5.804418 27 H 1.908555 2.222411 3.704023 4.606922 5.951197 28 H 1.099728 2.166686 2.854394 2.875018 4.208356 6 7 8 9 10 6 C 0.000000 7 C 1.398170 0.000000 8 C 2.414649 1.390794 0.000000 9 H 3.405839 2.161160 1.084838 0.000000 10 H 2.158543 1.086427 2.150131 2.493745 0.000000 11 H 1.086755 2.157896 3.399274 4.306459 2.486988 12 H 2.157032 3.405881 3.877736 4.962367 4.304180 13 H 3.395010 3.879334 3.410760 4.297749 4.965747 14 O 5.006411 4.176646 2.786472 2.437936 4.824941 15 C 5.606387 5.545135 4.520544 4.892320 6.516969 16 C 5.935255 6.187765 5.380317 5.944492 7.222331 17 C 6.687933 7.017282 6.320901 6.889832 8.012881 18 C 7.107120 7.261495 6.519802 6.946778 8.163283 19 C 6.842141 6.728800 5.835456 6.074787 7.553113 20 C 6.112335 5.863545 4.806658 4.983601 6.713639 21 H 6.231799 5.738225 4.565124 4.506843 6.478781 22 H 7.453116 7.225337 6.343299 6.457460 7.947148 23 H 7.882080 8.091119 7.435080 7.867644 8.956621 24 H 7.203428 7.701762 7.125704 7.780760 8.715682 25 H 5.928784 6.324542 5.598280 6.253378 7.397964 26 O 6.546869 6.151122 4.866034 4.874587 7.012836 27 H 6.498292 5.900873 4.543571 4.347510 6.657847 28 H 5.205096 5.199504 4.195885 4.645385 6.208835 11 12 13 14 15 11 H 0.000000 12 H 2.483998 0.000000 13 H 4.289319 2.463671 0.000000 14 O 6.069647 5.753463 3.997485 0.000000 15 C 6.610476 5.148381 2.859966 3.350575 0.000000 16 C 6.835973 4.962744 2.829144 4.639898 1.397262 17 C 7.496205 5.620861 3.874985 5.723035 2.427602 18 C 7.919001 6.364578 4.717103 5.806233 2.805926 19 C 7.733138 6.517310 4.739544 4.838167 2.425851 20 C 7.098342 5.961223 3.933997 3.498398 1.401470 21 H 7.245453 6.434171 4.463258 2.911508 2.155107 22 H 8.313914 7.325408 5.684385 5.321301 3.408410 23 H 8.619766 7.082541 5.650917 6.829763 3.892628 24 H 7.922595 5.859209 4.365653 6.704122 3.408950 25 H 6.790930 4.697625 2.582614 5.007176 2.154032 26 O 7.624324 6.464988 4.089543 2.577210 2.425369 27 H 7.583789 6.736038 4.503540 1.924711 2.963630 28 H 6.217917 4.686214 2.294404 3.135549 2.148938 16 17 18 19 20 16 C 0.000000 17 C 1.397018 0.000000 18 C 2.417375 1.394552 0.000000 19 C 2.786009 2.415126 1.398012 0.000000 20 C 2.411859 2.789353 2.419052 1.393129 0.000000 21 H 3.396246 3.876275 3.404359 2.153972 1.086980 22 H 3.872809 3.400923 2.157949 1.086808 2.151109 23 H 3.403499 2.156063 1.086703 2.158588 3.403631 24 H 2.154644 1.086846 2.156625 3.402587 3.876142 25 H 1.088401 2.155275 3.401833 3.874265 3.399148 26 O 3.466180 4.642564 4.998509 4.337560 3.051490 27 H 4.189223 5.312434 5.491279 4.620738 3.274815 28 H 2.609094 4.003691 4.807335 4.574080 3.424692 21 22 23 24 25 21 H 0.000000 22 H 2.477964 0.000000 23 H 4.301678 2.487163 0.000000 24 H 4.963023 4.302372 2.487364 0.000000 25 H 4.295979 4.961042 4.300314 2.477386 0.000000 26 O 2.952549 5.063734 6.050883 5.520188 3.679852 27 H 2.844169 5.196461 6.531346 6.260638 4.501410 28 H 3.776461 5.533290 5.874091 4.677098 2.350785 26 27 28 26 O 0.000000 27 H 0.979472 0.000000 28 H 2.047975 2.698010 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 0.681419 1.247972 0.930185 2 6 0 -0.606293 1.386707 0.085651 3 6 0 -1.638746 0.316688 0.045235 4 6 0 -1.553625 -0.855099 0.813224 5 6 0 -2.566524 -1.810387 0.750516 6 6 0 -3.671730 -1.606158 -0.077990 7 6 0 -3.764431 -0.442212 -0.847090 8 6 0 -2.755771 0.513308 -0.784680 9 1 0 -2.810591 1.425384 -1.369476 10 1 0 -4.623506 -0.282516 -1.492699 11 1 0 -4.459878 -2.352941 -0.124609 12 1 0 -2.492227 -2.714747 1.347700 13 1 0 -0.695120 -1.032645 1.450723 14 8 0 -0.739519 2.423221 -0.557986 15 6 0 1.618107 0.208747 0.316117 16 6 0 2.103314 -0.861724 1.071766 17 6 0 2.987821 -1.786072 0.510617 18 6 0 3.396989 -1.643184 -0.814879 19 6 0 2.923717 -0.569278 -1.574601 20 6 0 2.042795 0.351609 -1.011794 21 1 0 1.684288 1.192183 -1.600380 22 1 0 3.243424 -0.450130 -2.606465 23 1 0 4.085568 -2.360049 -1.254067 24 1 0 3.361324 -2.610511 1.112305 25 1 0 1.800547 -0.966682 2.111927 26 8 0 1.300992 2.509823 1.013899 27 1 0 0.825401 3.064038 0.361193 28 1 0 0.406733 0.918761 1.942889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8302541 0.3734371 0.3075784 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5500814701 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000421 -0.001425 -0.002083 Ang= -0.29 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) = -691.154821734 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.000818186 0.000545347 -0.000274133 2 6 0.000002696 0.000283527 0.000341122 3 6 -0.000188659 -0.000137531 -0.000118056 4 6 0.000163576 -0.000083950 0.000027724 5 6 0.000004769 0.000026863 0.000017060 6 6 0.000022638 0.000034278 -0.000051074 7 6 -0.000076431 -0.000037388 -0.000070067 8 6 0.000139132 0.000070741 0.000237167 9 1 -0.000028081 0.000000337 -0.000067639 10 1 -0.000013037 0.000027081 0.000013978 11 1 0.000002880 -0.000014684 0.000004992 12 1 0.000029245 -0.000023157 0.000009903 13 1 -0.000060494 0.000066646 0.000049494 14 8 -0.000030531 -0.000264178 -0.000111533 15 6 -0.000585893 -0.000489174 0.000260463 16 6 0.000302308 0.000190485 -0.000211674 17 6 -0.000130543 0.000245408 0.000169522 18 6 -0.000102133 -0.000294976 0.000027505 19 6 0.000232628 0.000088159 -0.000195315 20 6 -0.000022595 0.000162527 0.000063718 21 1 0.000044156 -0.000024166 -0.000011097 22 1 -0.000034481 -0.000005843 0.000006064 23 1 0.000018985 0.000016490 0.000012571 24 1 0.000013531 -0.000025655 -0.000022322 25 1 -0.000024405 -0.000054015 0.000023580 26 8 -0.000438446 -0.000252318 0.000054959 27 1 0.000018729 0.000116151 -0.000175102 28 1 -0.000077730 -0.000167005 -0.000011810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818186 RMS 0.000190472 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 0.000447860 RMS 0.000084845 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.48D-05 DEPred=-8.70D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 2.8559D+00 2.9689D-01 Trust test= 1.70D+00 RLast= 9.90D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00170 0.00237 0.00557 0.01450 0.01553 Eigenvalues --- 0.01702 0.02053 0.02086 0.02109 0.02112 Eigenvalues --- 0.02129 0.02136 0.02137 0.02141 0.02144 Eigenvalues --- 0.02148 0.02149 0.02156 0.02164 0.02170 Eigenvalues --- 0.02222 0.02261 0.03657 0.06040 0.06981 Eigenvalues --- 0.08261 0.15425 0.15961 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16010 0.16015 Eigenvalues --- 0.16086 0.16211 0.18464 0.21748 0.21989 Eigenvalues --- 0.22004 0.22051 0.22275 0.23249 0.24004 Eigenvalues --- 0.25064 0.25354 0.27552 0.31577 0.32286 Eigenvalues --- 0.33690 0.33946 0.35070 0.35173 0.35176 Eigenvalues --- 0.35184 0.35205 0.35217 0.35238 0.35436 Eigenvalues --- 0.35676 0.36562 0.41830 0.41949 0.42037 Eigenvalues --- 0.42327 0.44149 0.45127 0.45618 0.46056 Eigenvalues --- 0.46148 0.46429 0.46463 0.46831 0.47953 Eigenvalues --- 0.54102 0.58441 0.95613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.80901436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70882 -1.09036 -0.05701 0.51556 -0.07700 Iteration 1 RMS(Cart)= 0.00613713 RMS(Int)= 0.00002275 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92187 0.00026 0.00090 -0.00006 0.00085 2.92271 R2 2.88730 -0.00023 -0.00043 -0.00013 -0.00057 2.88673 R3 2.66119 0.00045 0.00131 -0.00002 0.00129 2.66249 R4 2.07818 -0.00018 -0.00097 -0.00010 -0.00106 2.07712 R5 2.81089 0.00003 -0.00028 0.00016 -0.00012 2.81077 R6 2.31935 0.00018 0.00036 -0.00008 0.00028 2.31963 R7 2.65245 0.00010 0.00021 0.00003 0.00024 2.65269 R8 2.65583 0.00006 0.00019 0.00004 0.00023 2.65606 R9 2.63376 0.00001 0.00000 0.00003 0.00003 2.63379 R10 2.04838 -0.00001 0.00009 -0.00001 0.00008 2.04846 R11 2.63860 -0.00005 -0.00006 -0.00005 -0.00011 2.63848 R12 2.05278 0.00001 0.00001 0.00000 0.00001 2.05279 R13 2.64216 0.00002 0.00010 -0.00003 0.00007 2.64223 R14 2.05367 0.00000 0.00001 0.00000 0.00001 2.05368 R15 2.62822 -0.00008 -0.00023 0.00002 -0.00022 2.62800 R16 2.05305 0.00000 -0.00001 0.00000 -0.00001 2.05304 R17 2.05005 0.00001 0.00003 -0.00001 0.00003 2.05007 R18 2.64044 0.00027 0.00056 0.00026 0.00082 2.64126 R19 2.64839 -0.00007 -0.00018 -0.00006 -0.00024 2.64815 R20 2.63998 -0.00016 -0.00028 -0.00019 -0.00046 2.63952 R21 2.05678 -0.00005 -0.00014 0.00000 -0.00014 2.05664 R22 2.63532 0.00016 0.00022 0.00021 0.00043 2.63576 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.64186 -0.00018 -0.00023 -0.00028 -0.00050 2.64136 R25 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R26 2.63263 0.00015 0.00022 0.00021 0.00044 2.63307 R27 2.05377 0.00000 0.00000 0.00001 0.00001 2.05378 R28 2.05409 -0.00002 -0.00003 -0.00004 -0.00007 2.05402 R29 1.85093 -0.00019 -0.00043 -0.00015 -0.00059 1.85035 A1 1.93059 0.00005 -0.00179 0.00049 -0.00129 1.92930 A2 1.89493 -0.00005 0.00003 -0.00067 -0.00063 1.89430 A3 1.89845 -0.00001 0.00177 0.00024 0.00201 1.90045 A4 1.94296 -0.00004 0.00065 -0.00009 0.00057 1.94353 A5 1.89612 0.00007 0.00059 0.00044 0.00103 1.89715 A6 1.90010 0.00000 -0.00124 -0.00041 -0.00165 1.89845 A7 2.12747 0.00015 0.00075 -0.00056 0.00019 2.12767 A8 2.04049 -0.00015 -0.00084 0.00041 -0.00042 2.04007 A9 2.11521 -0.00001 0.00006 0.00014 0.00021 2.11542 A10 2.14550 0.00006 -0.00009 0.00004 -0.00006 2.14544 A11 2.05679 0.00006 0.00046 0.00005 0.00051 2.05730 A12 2.08071 -0.00011 -0.00034 -0.00010 -0.00044 2.08027 A13 2.09847 0.00006 0.00023 0.00007 0.00031 2.09877 A14 2.10199 -0.00003 -0.00002 -0.00015 -0.00016 2.10183 A15 2.08265 -0.00003 -0.00022 0.00008 -0.00013 2.08251 A16 2.09635 -0.00002 -0.00011 -0.00002 -0.00013 2.09623 A17 2.09000 0.00003 0.00017 0.00005 0.00022 2.09022 A18 2.09683 -0.00001 -0.00006 -0.00004 -0.00010 2.09673 A19 2.09513 0.00000 0.00002 -0.00001 0.00001 2.09514 A20 2.09323 0.00001 0.00004 0.00004 0.00008 2.09331 A21 2.09482 -0.00001 -0.00006 -0.00003 -0.00009 2.09474 A22 2.09344 0.00002 0.00003 0.00003 0.00006 2.09350 A23 2.09633 -0.00002 -0.00002 -0.00011 -0.00013 2.09620 A24 2.09341 0.00000 -0.00001 0.00007 0.00007 2.09348 A25 2.10227 0.00005 0.00017 0.00002 0.00019 2.10246 A26 2.06703 -0.00010 -0.00058 -0.00007 -0.00065 2.06638 A27 2.11388 0.00005 0.00041 0.00005 0.00046 2.11434 A28 2.11370 -0.00025 -0.00116 -0.00052 -0.00167 2.11203 A29 2.09122 0.00032 0.00140 0.00067 0.00208 2.09330 A30 2.07749 -0.00007 -0.00022 -0.00017 -0.00038 2.07711 A31 2.10545 0.00003 0.00021 0.00005 0.00026 2.10571 A32 2.08762 -0.00006 -0.00020 -0.00026 -0.00045 2.08716 A33 2.09000 0.00003 -0.00003 0.00022 0.00020 2.09020 A34 2.09412 0.00000 -0.00010 0.00005 -0.00005 2.09407 A35 2.09107 0.00004 0.00019 0.00010 0.00029 2.09136 A36 2.09797 -0.00004 -0.00009 -0.00015 -0.00024 2.09772 A37 2.08967 0.00000 -0.00005 -0.00004 -0.00009 2.08958 A38 2.09723 -0.00002 0.00000 -0.00006 -0.00007 2.09717 A39 2.09626 0.00002 0.00005 0.00011 0.00016 2.09642 A40 2.09705 0.00003 0.00019 0.00001 0.00020 2.09726 A41 2.09507 0.00002 0.00008 0.00011 0.00018 2.09525 A42 2.09106 -0.00005 -0.00027 -0.00012 -0.00039 2.09067 A43 2.10252 0.00001 -0.00003 0.00009 0.00006 2.10258 A44 2.08512 0.00004 0.00032 0.00011 0.00043 2.08555 A45 2.09552 -0.00005 -0.00028 -0.00020 -0.00048 2.09504 A46 1.82737 0.00016 0.00087 -0.00082 0.00006 1.82743 D1 1.23653 0.00003 0.01076 -0.00084 0.00993 1.24645 D2 -1.90129 0.00014 0.01346 0.00047 0.01393 -1.88736 D3 -2.90989 -0.00003 0.01049 -0.00109 0.00940 -2.90049 D4 0.23548 0.00007 0.01318 0.00023 0.01340 0.24888 D5 -0.84467 -0.00007 0.01002 -0.00183 0.00819 -0.83648 D6 2.30069 0.00003 0.01271 -0.00051 0.01220 2.31289 D7 -2.19973 -0.00003 0.00016 -0.00188 -0.00173 -2.20146 D8 0.98436 -0.00004 -0.00093 -0.00159 -0.00253 0.98184 D9 1.97501 0.00003 0.00087 -0.00131 -0.00044 1.97457 D10 -1.12408 0.00003 -0.00022 -0.00102 -0.00123 -1.12531 D11 -0.11713 0.00002 0.00161 -0.00102 0.00059 -0.11653 D12 3.06697 0.00002 0.00052 -0.00073 -0.00021 3.06677 D13 -0.19249 -0.00003 -0.01436 -0.00057 -0.01493 -0.20742 D14 1.93675 -0.00004 -0.01615 -0.00046 -0.01660 1.92015 D15 -2.25666 0.00001 -0.01580 -0.00024 -0.01604 -2.27270 D16 0.05656 0.00001 -0.00826 0.00017 -0.00810 0.04847 D17 -3.10635 0.00002 -0.00656 -0.00060 -0.00716 -3.11351 D18 -3.08896 -0.00010 -0.01108 -0.00120 -0.01228 -3.10124 D19 0.03131 -0.00010 -0.00937 -0.00197 -0.01134 0.01997 D20 3.12046 0.00003 0.00236 0.00000 0.00236 3.12282 D21 -0.03480 0.00006 0.00343 0.00018 0.00360 -0.03120 D22 0.00047 0.00002 0.00063 0.00078 0.00141 0.00187 D23 3.12839 0.00005 0.00169 0.00096 0.00265 3.13103 D24 -3.12315 -0.00002 -0.00121 -0.00013 -0.00134 -3.12450 D25 0.01601 -0.00001 -0.00098 0.00015 -0.00082 0.01519 D26 -0.00206 -0.00001 0.00043 -0.00087 -0.00045 -0.00250 D27 3.13710 0.00000 0.00066 -0.00059 0.00008 3.13718 D28 0.00044 -0.00001 -0.00094 -0.00014 -0.00108 -0.00064 D29 3.14079 -0.00001 -0.00093 -0.00025 -0.00118 3.13961 D30 -3.12763 -0.00004 -0.00199 -0.00032 -0.00231 -3.12994 D31 0.01272 -0.00004 -0.00198 -0.00043 -0.00241 0.01032 D32 0.00022 -0.00001 0.00020 -0.00042 -0.00022 0.00000 D33 -3.14154 0.00000 0.00013 0.00011 0.00024 -3.14130 D34 -3.14013 -0.00001 0.00019 -0.00030 -0.00012 -3.14024 D35 0.00130 0.00000 0.00012 0.00022 0.00034 0.00164 D36 -0.00180 0.00002 0.00085 0.00032 0.00117 -0.00063 D37 3.14077 0.00002 0.00057 0.00059 0.00116 -3.14126 D38 3.13996 0.00001 0.00092 -0.00020 0.00072 3.14068 D39 -0.00066 0.00001 0.00063 0.00007 0.00070 0.00005 D40 0.00273 -0.00001 -0.00117 0.00033 -0.00084 0.00189 D41 -3.13637 -0.00002 -0.00141 0.00003 -0.00137 -3.13774 D42 -3.13984 -0.00001 -0.00088 0.00006 -0.00082 -3.14066 D43 0.00425 -0.00002 -0.00112 -0.00024 -0.00136 0.00290 D44 -3.11126 -0.00001 -0.00032 -0.00007 -0.00039 -3.11165 D45 0.01380 0.00000 -0.00071 0.00057 -0.00014 0.01366 D46 -0.01184 0.00000 0.00080 -0.00034 0.00046 -0.01139 D47 3.11321 0.00001 0.00041 0.00031 0.00072 3.11393 D48 3.11291 -0.00001 0.00012 -0.00054 -0.00042 3.11250 D49 -0.02184 -0.00001 -0.00051 -0.00022 -0.00074 -0.02257 D50 0.01294 -0.00001 -0.00092 -0.00025 -0.00117 0.01178 D51 -3.12181 -0.00001 -0.00155 0.00007 -0.00148 -3.12329 D52 0.00268 0.00001 -0.00026 0.00058 0.00032 0.00300 D53 3.13554 0.00000 -0.00026 0.00026 0.00000 3.13554 D54 -3.12235 0.00000 0.00013 -0.00006 0.00007 -3.12228 D55 0.01051 -0.00001 0.00013 -0.00038 -0.00025 0.01025 D56 0.00553 0.00000 -0.00018 -0.00022 -0.00040 0.00513 D57 3.14071 0.00000 0.00049 -0.00050 -0.00001 3.14070 D58 -3.12730 0.00000 -0.00017 0.00010 -0.00008 -3.12738 D59 0.00789 0.00001 0.00050 -0.00018 0.00031 0.00820 D60 -0.00442 -0.00001 0.00006 -0.00036 -0.00031 -0.00473 D61 3.13596 0.00000 0.00017 -0.00010 0.00007 3.13603 D62 -3.13961 -0.00001 -0.00061 -0.00008 -0.00070 -3.14031 D63 0.00077 -0.00001 -0.00050 0.00018 -0.00032 0.00045 D64 -0.00490 0.00002 0.00049 0.00060 0.00110 -0.00380 D65 3.12981 0.00001 0.00114 0.00028 0.00142 3.13123 D66 3.13791 0.00001 0.00038 0.00034 0.00072 3.13863 D67 -0.01057 0.00001 0.00102 0.00002 0.00104 -0.00952 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.022603 0.001800 NO RMS Displacement 0.006145 0.001200 NO Predicted change in Energy=-1.433922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429462 0.450032 0.119827 2 6 0 0.476882 -0.277150 1.484022 3 6 0 1.537068 0.004445 2.488542 4 6 0 2.528098 0.980327 2.298786 5 6 0 3.482359 1.213497 3.287492 6 6 0 3.456522 0.476951 4.473357 7 6 0 2.472664 -0.496587 4.671432 8 6 0 1.519075 -0.730382 3.686546 9 1 0 0.745019 -1.478426 3.821348 10 1 0 2.451446 -1.070065 5.593922 11 1 0 4.201760 0.661192 5.242594 12 1 0 4.246819 1.969340 3.131523 13 1 0 2.566626 1.551914 1.378540 14 8 0 -0.399544 -1.108874 1.700497 15 6 0 1.560973 -0.033940 -0.785154 16 6 0 2.451670 0.870238 -1.370540 17 6 0 3.461713 0.422606 -2.225182 18 6 0 3.586248 -0.938266 -2.504350 19 6 0 2.693480 -1.847954 -1.930654 20 6 0 1.686603 -1.398385 -1.078868 21 1 0 0.987512 -2.106497 -0.641502 22 1 0 2.782458 -2.908954 -2.148659 23 1 0 4.370495 -1.289611 -3.169507 24 1 0 4.143505 1.137970 -2.677561 25 1 0 2.346519 1.934643 -1.169433 26 8 0 -0.830738 0.220026 -0.466746 27 1 0 -1.231111 -0.490534 0.075071 28 1 0 0.549762 1.529618 0.287712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546632 0.000000 3 C 2.652574 1.487397 0.000000 4 C 3.071376 2.540192 1.403742 0.000000 5 C 4.465105 3.808862 2.425755 1.393744 0.000000 6 C 5.302550 4.287546 2.801260 2.417460 1.396225 7 C 5.078175 3.767078 2.427217 2.795316 2.420570 8 C 3.911792 2.478447 1.405528 2.422917 2.791486 9 H 4.185664 2.641601 2.145372 3.397503 3.876143 10 H 6.030326 4.628056 3.410872 3.881739 3.405445 11 H 6.365341 5.374205 3.888021 3.401323 2.155227 12 H 5.094195 4.687580 3.408370 2.150721 1.086289 13 H 2.714033 2.779143 2.164891 1.083998 2.144106 14 O 2.369801 1.227497 2.368746 3.646066 4.793864 15 C 1.527592 2.526572 3.274008 3.387441 4.672716 16 C 2.546977 3.655791 4.059385 3.671773 4.783034 17 C 3.833324 4.812180 5.108651 4.652847 5.569157 18 C 4.333471 5.100229 5.478760 5.279280 6.179507 19 C 3.822433 4.363570 4.929296 5.090647 6.101136 20 C 2.536517 3.047786 3.836236 4.216033 5.395532 21 H 2.725231 2.850457 3.815136 4.532900 5.716959 22 H 4.686727 5.043653 5.616273 5.913626 6.858294 23 H 5.420130 6.151473 6.458823 6.200748 6.981917 24 H 4.700293 5.724113 5.896356 5.234351 6.002057 25 H 2.746156 3.927900 4.214458 3.601699 4.655574 26 O 1.408926 2.400531 3.792981 4.416787 5.803800 27 H 1.908971 2.224391 3.705760 4.608687 5.953165 28 H 1.099165 2.168152 2.853871 2.874014 4.206987 6 7 8 9 10 6 C 0.000000 7 C 1.398208 0.000000 8 C 2.414627 1.390680 0.000000 9 H 3.406004 2.161343 1.084852 0.000000 10 H 2.158495 1.086424 2.150066 2.494127 0.000000 11 H 1.086762 2.157882 3.399201 4.306619 2.486822 12 H 2.156922 3.405839 3.877774 4.962414 4.304039 13 H 3.394901 3.879217 3.410738 4.297502 4.965631 14 O 5.007278 4.177430 2.787247 2.438155 4.825807 15 C 5.613025 5.551536 4.525802 4.896140 6.523735 16 C 5.942687 6.194681 5.385706 5.948494 7.229696 17 C 6.698762 7.027547 6.328645 6.896005 8.024157 18 C 7.120959 7.275094 6.530207 6.955488 8.178457 19 C 6.855565 6.742587 5.846462 6.084289 7.568549 20 C 6.121822 5.873421 4.814921 4.990502 6.724501 21 H 6.239551 5.746717 4.572554 4.513348 6.488283 22 H 7.467918 7.240795 6.355464 6.468273 7.964837 23 H 7.897433 8.106230 7.446394 7.877295 8.973775 24 H 7.214189 7.711756 7.133038 7.786595 8.726736 25 H 5.932795 6.327914 5.600674 6.254738 7.401504 26 O 6.546084 6.150355 4.865668 4.873961 7.012044 27 H 6.500373 5.902924 4.545745 4.349208 6.659940 28 H 5.203555 5.198082 4.195145 4.644679 6.207304 11 12 13 14 15 11 H 0.000000 12 H 2.483928 0.000000 13 H 4.289285 2.463786 0.000000 14 O 6.070551 5.754297 3.997702 0.000000 15 C 6.617456 5.154344 2.864933 3.343288 0.000000 16 C 6.843980 4.969825 2.834667 4.634390 1.397696 17 C 7.508147 5.630548 3.881150 5.715391 2.427948 18 C 7.934246 6.376017 4.724135 5.796239 2.806275 19 C 7.747658 6.527651 4.746152 4.826830 2.425982 20 C 7.108358 5.968557 3.939233 3.487219 1.401343 21 H 7.253557 6.439818 4.467454 2.898989 2.155223 22 H 8.330125 7.336377 5.690963 5.308618 3.408354 23 H 8.636987 7.095000 5.657997 6.819301 3.892976 24 H 7.934707 5.869183 4.371482 6.697387 3.409406 25 H 6.795417 4.702188 2.585942 5.004035 2.154083 26 O 7.623466 6.464459 4.089143 2.578536 2.426141 27 H 7.585899 6.737997 4.504823 1.927656 2.957059 28 H 6.216278 4.684960 2.293064 3.139871 2.149024 16 17 18 19 20 16 C 0.000000 17 C 1.396773 0.000000 18 C 2.417329 1.394782 0.000000 19 C 2.785816 2.415031 1.397746 0.000000 20 C 2.411856 2.789455 2.419165 1.393360 0.000000 21 H 3.396499 3.876349 3.404173 2.153853 1.086941 22 H 3.872620 3.400961 2.157825 1.086814 2.151086 23 H 3.403398 2.156228 1.086701 2.158445 3.403803 24 H 2.154598 1.086845 2.156685 3.402380 3.876246 25 H 1.088328 2.155115 3.401843 3.874001 3.398936 26 O 3.466095 4.643088 5.000323 4.340470 3.054660 27 H 4.183822 5.305430 5.482775 4.611717 3.266317 28 H 2.608033 4.002446 4.806902 4.574349 3.425369 21 22 23 24 25 21 H 0.000000 22 H 2.477355 0.000000 23 H 4.301474 2.487221 0.000000 24 H 4.963103 4.302300 2.487304 0.000000 25 H 4.296095 4.960782 4.300300 2.477558 0.000000 26 O 2.957918 5.067004 6.052829 5.520273 3.678130 27 H 2.836742 5.186759 6.522561 6.254239 4.497745 28 H 3.778413 5.533693 5.873535 4.675598 2.348543 26 27 28 26 O 0.000000 27 H 0.979163 0.000000 28 H 2.046954 2.701433 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 0.680007 1.241960 0.934173 2 6 0 -0.605207 1.382751 0.085367 3 6 0 -1.641333 0.316377 0.044893 4 6 0 -1.557856 -0.857978 0.809363 5 6 0 -2.572562 -1.811266 0.745061 6 6 0 -3.678816 -1.601944 -0.080669 7 6 0 -3.770863 -0.434850 -0.845132 8 6 0 -2.759900 0.518016 -0.781943 9 1 0 -2.813175 1.431985 -1.363946 10 1 0 -4.631363 -0.270818 -1.487743 11 1 0 -4.468587 -2.346943 -0.128519 12 1 0 -2.498928 -2.718038 1.338666 13 1 0 -0.699539 -1.038500 1.446352 14 8 0 -0.730573 2.416294 -0.564881 15 6 0 1.619571 0.207832 0.316649 16 6 0 2.104655 -0.864945 1.069908 17 6 0 2.991489 -1.786202 0.507960 18 6 0 3.403963 -1.638191 -0.816191 19 6 0 2.931076 -0.562595 -1.573268 20 6 0 2.046865 0.355087 -1.009811 21 1 0 1.687957 1.196142 -1.597392 22 1 0 3.253076 -0.439268 -2.603934 23 1 0 4.094484 -2.352772 -1.256047 24 1 0 3.364751 -2.612236 1.107605 25 1 0 1.799259 -0.973621 2.108841 26 8 0 1.296755 2.505395 1.025984 27 1 0 0.831751 3.057613 0.364481 28 1 0 0.404332 0.908630 1.944647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8322160 0.3723805 0.3071650 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.3428642585 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001105 0.000301 0.000159 Ang= -0.13 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) = -691.154827851 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000225735 0.000072998 -0.000064918 2 6 0.000018382 -0.000046701 0.000082395 3 6 -0.000048281 0.000030282 0.000011146 4 6 0.000011183 -0.000011552 -0.000009835 5 6 -0.000000073 -0.000000147 -0.000005397 6 6 -0.000006166 0.000016000 -0.000004629 7 6 -0.000028189 -0.000020686 -0.000014623 8 6 0.000029174 0.000000992 0.000011379 9 1 -0.000012200 -0.000009065 -0.000008629 10 1 -0.000006729 0.000003295 0.000002576 11 1 -0.000000332 -0.000008933 0.000000136 12 1 0.000001429 -0.000005416 -0.000001099 13 1 0.000005484 -0.000010262 -0.000001543 14 8 0.000028330 0.000036523 -0.000033267 15 6 -0.000111311 -0.000114675 0.000093952 16 6 0.000134855 0.000032442 -0.000081379 17 6 -0.000062717 0.000097737 0.000054218 18 6 -0.000041221 -0.000106250 0.000011363 19 6 0.000086697 0.000032889 -0.000053875 20 6 -0.000046370 0.000095283 0.000019623 21 1 0.000005952 -0.000013741 0.000001973 22 1 -0.000015310 -0.000000827 0.000010790 23 1 0.000008616 0.000014563 0.000001769 24 1 0.000011133 -0.000009591 -0.000005282 25 1 -0.000012308 -0.000003974 0.000009163 26 8 -0.000124122 -0.000053169 -0.000002254 27 1 -0.000043955 -0.000003292 -0.000027859 28 1 -0.000007684 -0.000014726 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225735 RMS 0.000050669 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 0.000172331 RMS 0.000025691 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -6.12D-06 DEPred=-1.43D-06 R= 4.27D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 2.8559D+00 1.3519D-01 Trust test= 4.27D+00 RLast= 4.51D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 0 Eigenvalues --- 0.00161 0.00266 0.00581 0.01502 0.01551 Eigenvalues --- 0.01682 0.02041 0.02073 0.02087 0.02111 Eigenvalues --- 0.02122 0.02133 0.02137 0.02139 0.02144 Eigenvalues --- 0.02147 0.02149 0.02153 0.02158 0.02165 Eigenvalues --- 0.02189 0.02232 0.03514 0.06056 0.07154 Eigenvalues --- 0.08130 0.15259 0.15800 0.15966 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16015 0.16025 Eigenvalues --- 0.16034 0.16174 0.18440 0.21796 0.21978 Eigenvalues --- 0.21996 0.22010 0.22228 0.22833 0.23363 Eigenvalues --- 0.24415 0.25277 0.26369 0.31111 0.32000 Eigenvalues --- 0.33198 0.34709 0.35053 0.35173 0.35177 Eigenvalues --- 0.35184 0.35205 0.35217 0.35239 0.35428 Eigenvalues --- 0.35671 0.37546 0.40254 0.41866 0.42030 Eigenvalues --- 0.42208 0.42537 0.45138 0.45537 0.46008 Eigenvalues --- 0.46100 0.46195 0.46518 0.46567 0.47426 Eigenvalues --- 0.52028 0.55547 0.95696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.04076981D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77891 0.57236 -0.53958 0.09745 0.09085 Iteration 1 RMS(Cart)= 0.00532661 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92271 0.00003 0.00006 0.00015 0.00021 2.92292 R2 2.88673 -0.00008 0.00003 -0.00028 -0.00025 2.88648 R3 2.66249 0.00017 0.00021 0.00020 0.00041 2.66289 R4 2.07712 -0.00002 -0.00018 0.00010 -0.00007 2.07705 R5 2.81077 -0.00005 -0.00005 -0.00003 -0.00008 2.81069 R6 2.31963 -0.00005 0.00009 -0.00008 0.00000 2.31964 R7 2.65269 -0.00001 0.00002 -0.00003 0.00000 2.65268 R8 2.65606 -0.00001 0.00003 0.00000 0.00003 2.65609 R9 2.63379 -0.00001 0.00000 -0.00001 -0.00001 2.63378 R10 2.04846 0.00000 0.00004 -0.00004 -0.00001 2.04845 R11 2.63848 0.00000 0.00001 -0.00002 -0.00001 2.63848 R12 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R13 2.64223 0.00002 0.00002 0.00000 0.00003 2.64226 R14 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R15 2.62800 -0.00003 -0.00003 -0.00003 -0.00006 2.62795 R16 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R17 2.05007 0.00001 0.00000 0.00002 0.00002 2.05009 R18 2.64126 0.00009 0.00000 0.00022 0.00022 2.64148 R19 2.64815 -0.00007 0.00002 -0.00013 -0.00011 2.64804 R20 2.63952 -0.00008 0.00004 -0.00017 -0.00013 2.63938 R21 2.05664 0.00000 -0.00002 0.00001 -0.00001 2.05663 R22 2.63576 0.00006 -0.00005 0.00017 0.00012 2.63587 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.64136 -0.00005 0.00007 -0.00019 -0.00012 2.64123 R25 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R26 2.63307 0.00004 -0.00004 0.00014 0.00011 2.63317 R27 2.05378 0.00000 -0.00001 0.00000 0.00000 2.05378 R28 2.05402 0.00001 0.00002 0.00001 0.00002 2.05404 R29 1.85035 0.00001 -0.00006 0.00002 -0.00004 1.85031 A1 1.92930 0.00002 -0.00022 0.00079 0.00057 1.92987 A2 1.89430 -0.00003 0.00033 -0.00040 -0.00006 1.89423 A3 1.90045 -0.00001 0.00020 -0.00041 -0.00021 1.90024 A4 1.94353 0.00002 0.00026 -0.00032 -0.00005 1.94348 A5 1.89715 -0.00001 -0.00019 0.00018 -0.00001 1.89714 A6 1.89845 0.00000 -0.00040 0.00015 -0.00025 1.89820 A7 2.12767 0.00002 0.00027 -0.00017 0.00010 2.12777 A8 2.04007 -0.00004 -0.00026 0.00021 -0.00004 2.04003 A9 2.11542 0.00002 -0.00002 -0.00004 -0.00006 2.11537 A10 2.14544 -0.00001 -0.00004 0.00005 0.00002 2.14546 A11 2.05730 -0.00001 0.00006 -0.00007 -0.00001 2.05729 A12 2.08027 0.00002 -0.00001 0.00002 0.00000 2.08027 A13 2.09877 -0.00001 0.00000 0.00000 0.00000 2.09877 A14 2.10183 0.00000 0.00005 -0.00008 -0.00003 2.10180 A15 2.08251 0.00000 -0.00005 0.00008 0.00003 2.08254 A16 2.09623 -0.00001 0.00001 -0.00001 -0.00001 2.09622 A17 2.09022 0.00000 -0.00001 0.00001 -0.00001 2.09022 A18 2.09673 0.00001 0.00000 0.00001 0.00001 2.09675 A19 2.09514 0.00001 0.00000 0.00002 0.00001 2.09515 A20 2.09331 0.00000 0.00000 0.00002 0.00001 2.09332 A21 2.09474 -0.00001 0.00001 -0.00003 -0.00003 2.09471 A22 2.09350 0.00000 -0.00001 -0.00001 -0.00001 2.09349 A23 2.09620 0.00000 0.00003 -0.00004 0.00000 2.09620 A24 2.09348 0.00000 -0.00003 0.00004 0.00001 2.09350 A25 2.10246 0.00000 0.00002 -0.00001 0.00001 2.10247 A26 2.06638 -0.00001 -0.00005 -0.00002 -0.00007 2.06631 A27 2.11434 0.00001 0.00003 0.00003 0.00006 2.11441 A28 2.11203 -0.00003 -0.00022 -0.00018 -0.00040 2.11163 A29 2.09330 0.00004 0.00019 0.00024 0.00044 2.09374 A30 2.07711 -0.00001 0.00002 -0.00008 -0.00006 2.07705 A31 2.10571 0.00001 0.00002 0.00003 0.00005 2.10576 A32 2.08716 -0.00002 0.00004 -0.00020 -0.00016 2.08700 A33 2.09020 0.00001 -0.00006 0.00017 0.00011 2.09031 A34 2.09407 -0.00001 -0.00004 0.00001 -0.00003 2.09404 A35 2.09136 0.00002 -0.00002 0.00010 0.00009 2.09145 A36 2.09772 -0.00001 0.00005 -0.00011 -0.00006 2.09767 A37 2.08958 0.00000 0.00001 -0.00002 0.00000 2.08957 A38 2.09717 -0.00002 0.00004 -0.00009 -0.00006 2.09711 A39 2.09642 0.00001 -0.00005 0.00011 0.00006 2.09648 A40 2.09726 0.00001 0.00003 0.00001 0.00004 2.09730 A41 2.09525 0.00002 -0.00005 0.00012 0.00007 2.09532 A42 2.09067 -0.00002 0.00002 -0.00013 -0.00011 2.09056 A43 2.10258 0.00000 -0.00005 0.00005 0.00000 2.10258 A44 2.08555 0.00001 0.00006 0.00006 0.00012 2.08567 A45 2.09504 -0.00001 -0.00001 -0.00011 -0.00012 2.09492 A46 1.82743 0.00009 0.00009 0.00020 0.00029 1.82772 D1 1.24645 -0.00001 0.00219 -0.00103 0.00117 1.24762 D2 -1.88736 -0.00001 0.00202 -0.00165 0.00038 -1.88698 D3 -2.90049 0.00001 0.00261 -0.00119 0.00142 -2.89907 D4 0.24888 0.00000 0.00244 -0.00181 0.00063 0.24952 D5 -0.83648 -0.00001 0.00243 -0.00147 0.00097 -0.83552 D6 2.31289 -0.00001 0.00227 -0.00209 0.00018 2.31307 D7 -2.20146 0.00000 -0.00150 -0.00095 -0.00245 -2.20392 D8 0.98184 0.00000 -0.00158 -0.00024 -0.00182 0.98001 D9 1.97457 0.00001 -0.00196 -0.00077 -0.00273 1.97184 D10 -1.12531 0.00001 -0.00205 -0.00005 -0.00210 -1.12741 D11 -0.11653 0.00000 -0.00150 -0.00087 -0.00238 -0.11891 D12 3.06677 0.00000 -0.00159 -0.00016 -0.00175 3.06502 D13 -0.20742 -0.00001 -0.00325 0.00163 -0.00162 -0.20904 D14 1.92015 0.00000 -0.00313 0.00214 -0.00098 1.91916 D15 -2.27270 0.00001 -0.00346 0.00227 -0.00119 -2.27389 D16 0.04847 -0.00003 -0.00436 -0.00270 -0.00706 0.04141 D17 -3.11351 -0.00002 -0.00362 -0.00278 -0.00640 -3.11992 D18 -3.10124 -0.00002 -0.00418 -0.00206 -0.00624 -3.10748 D19 0.01997 -0.00001 -0.00345 -0.00213 -0.00558 0.01438 D20 3.12282 0.00001 0.00048 -0.00001 0.00047 3.12329 D21 -0.03120 0.00000 0.00031 -0.00026 0.00005 -0.03116 D22 0.00187 -0.00001 -0.00026 0.00007 -0.00019 0.00168 D23 3.13103 -0.00001 -0.00044 -0.00018 -0.00062 3.13042 D24 -3.12450 0.00000 -0.00017 0.00005 -0.00012 -3.12461 D25 0.01519 -0.00001 -0.00028 0.00002 -0.00026 0.01493 D26 -0.00250 0.00001 0.00054 -0.00002 0.00051 -0.00199 D27 3.13718 0.00001 0.00043 -0.00006 0.00037 3.13755 D28 -0.00064 0.00000 -0.00014 -0.00007 -0.00021 -0.00085 D29 3.13961 0.00000 -0.00013 -0.00016 -0.00029 3.13933 D30 -3.12994 0.00000 0.00004 0.00018 0.00021 -3.12973 D31 0.01032 0.00000 0.00004 0.00009 0.00013 0.01045 D32 0.00000 0.00001 0.00027 0.00003 0.00030 0.00030 D33 -3.14130 0.00000 0.00005 0.00002 0.00007 -3.14123 D34 -3.14024 0.00001 0.00026 0.00011 0.00038 -3.13987 D35 0.00164 0.00000 0.00004 0.00011 0.00015 0.00179 D36 -0.00063 0.00000 0.00000 0.00002 0.00002 -0.00061 D37 -3.14126 0.00000 -0.00017 0.00016 -0.00001 -3.14127 D38 3.14068 0.00001 0.00022 0.00002 0.00024 3.14092 D39 0.00005 0.00000 0.00005 0.00016 0.00021 0.00026 D40 0.00189 -0.00001 -0.00041 -0.00002 -0.00043 0.00146 D41 -3.13774 0.00000 -0.00030 0.00002 -0.00028 -3.13802 D42 -3.14066 -0.00001 -0.00024 -0.00016 -0.00040 -3.14106 D43 0.00290 0.00000 -0.00013 -0.00013 -0.00025 0.00264 D44 -3.11165 0.00000 0.00014 0.00039 0.00053 -3.11112 D45 0.01366 0.00000 0.00005 0.00044 0.00049 0.01415 D46 -0.01139 0.00000 0.00023 -0.00031 -0.00008 -0.01147 D47 3.11393 0.00000 0.00014 -0.00027 -0.00012 3.11381 D48 3.11250 0.00000 0.00002 -0.00054 -0.00052 3.11197 D49 -0.02257 -0.00001 -0.00029 -0.00038 -0.00067 -0.02324 D50 0.01178 0.00000 -0.00006 0.00016 0.00010 0.01188 D51 -3.12329 0.00000 -0.00036 0.00033 -0.00004 -3.12333 D52 0.00300 0.00000 -0.00021 0.00022 0.00001 0.00301 D53 3.13554 0.00000 -0.00006 0.00009 0.00003 3.13557 D54 -3.12228 0.00000 -0.00013 0.00018 0.00005 -3.12223 D55 0.01025 0.00000 0.00003 0.00005 0.00007 0.01033 D56 0.00513 0.00000 0.00002 0.00002 0.00005 0.00517 D57 3.14070 0.00000 0.00023 -0.00014 0.00009 3.14079 D58 -3.12738 0.00000 -0.00013 0.00015 0.00002 -3.12735 D59 0.00820 0.00000 0.00007 -0.00001 0.00006 0.00826 D60 -0.00473 0.00000 0.00014 -0.00017 -0.00003 -0.00475 D61 3.13603 0.00000 0.00009 -0.00012 -0.00002 3.13600 D62 -3.14031 0.00000 -0.00006 0.00000 -0.00007 -3.14037 D63 0.00045 0.00000 -0.00011 0.00005 -0.00006 0.00039 D64 -0.00380 0.00000 -0.00012 0.00007 -0.00005 -0.00385 D65 3.13123 0.00000 0.00018 -0.00009 0.00009 3.13133 D66 3.13863 0.00000 -0.00008 0.00002 -0.00005 3.13857 D67 -0.00952 0.00000 0.00023 -0.00014 0.00009 -0.00943 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.019109 0.001800 NO RMS Displacement 0.005327 0.001200 NO Predicted change in Energy=-5.289022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430343 0.448783 0.120611 2 6 0 0.478067 -0.279118 1.484536 3 6 0 1.537443 0.003049 2.489684 4 6 0 2.532393 0.974436 2.297413 5 6 0 3.486048 1.208094 3.286578 6 6 0 3.455542 0.476690 4.475506 7 6 0 2.467814 -0.492434 4.676061 8 6 0 1.515068 -0.726957 3.690575 9 1 0 0.738195 -1.471780 3.827070 10 1 0 2.442982 -1.061906 5.600940 11 1 0 4.200274 0.661333 5.245138 12 1 0 4.253719 1.960245 3.128543 13 1 0 2.574630 1.541802 1.374724 14 8 0 -0.398010 -1.111338 1.700526 15 6 0 1.561400 -0.034023 -0.785338 16 6 0 2.449503 0.871658 -1.372613 17 6 0 3.458938 0.425662 -2.228712 18 6 0 3.585582 -0.935141 -2.507574 19 6 0 2.695484 -1.846235 -1.932123 20 6 0 1.689098 -1.398263 -1.078826 21 1 0 0.992166 -2.107664 -0.640076 22 1 0 2.786026 -2.907162 -2.149836 23 1 0 4.369459 -1.285215 -3.173834 24 1 0 4.138677 1.142086 -2.682504 25 1 0 2.342530 1.935912 -1.171690 26 8 0 -0.830261 0.219115 -0.465746 27 1 0 -1.230118 -0.492699 0.074769 28 1 0 0.550349 1.528244 0.289251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546741 0.000000 3 C 2.652708 1.487353 0.000000 4 C 3.071383 2.540162 1.403740 0.000000 5 C 4.465113 3.808820 2.425744 1.393736 0.000000 6 C 5.302615 4.287483 2.801237 2.417446 1.396221 7 C 5.078317 3.767019 2.427208 2.795325 2.420591 8 C 3.911987 2.478415 1.405543 2.422930 2.791487 9 H 4.185830 2.641510 2.145348 3.397495 3.876152 10 H 6.030498 4.628005 3.410871 3.881748 3.405460 11 H 6.365402 5.374142 3.887999 3.401315 2.155232 12 H 5.094151 4.687543 3.408359 2.150711 1.086290 13 H 2.713937 2.779098 2.164868 1.083995 2.144116 14 O 2.369869 1.227498 2.368672 3.646092 4.793874 15 C 1.527460 2.527055 3.275320 3.385731 4.672005 16 C 2.546674 3.657068 4.062472 3.672401 4.784943 17 C 3.833045 4.813576 5.112143 4.652467 5.570579 18 C 4.333374 5.101368 5.481575 5.276703 6.178637 19 C 3.822523 4.364212 4.930851 5.086429 6.098258 20 C 2.536669 3.047935 3.836788 4.211869 5.392483 21 H 2.725750 2.849887 3.814163 4.527746 5.712470 22 H 4.686847 5.044001 5.617245 5.908397 6.854193 23 H 5.420032 6.152688 6.461840 6.198014 6.980968 24 H 4.699985 5.725741 5.900454 5.235249 6.005017 25 H 2.745552 3.929137 4.217794 3.604881 4.659776 26 O 1.409143 2.400740 3.793056 4.417352 5.804183 27 H 1.909351 2.225074 3.706343 4.609677 5.954044 28 H 1.099126 2.168061 2.853503 2.875398 4.207707 6 7 8 9 10 6 C 0.000000 7 C 1.398223 0.000000 8 C 2.414606 1.390650 0.000000 9 H 3.406021 2.161362 1.084861 0.000000 10 H 2.158507 1.086423 2.150048 2.494175 0.000000 11 H 1.086762 2.157880 3.399169 4.306632 2.486810 12 H 2.156927 3.405863 3.877776 4.962423 4.304058 13 H 3.394897 3.879221 3.410735 4.297461 4.965635 14 O 5.007216 4.177295 2.787097 2.437841 4.825651 15 C 5.614721 5.555052 4.529471 4.900930 6.528267 16 C 5.947152 6.200608 5.391161 5.954577 7.236654 17 C 6.704413 7.035703 6.336018 6.904725 8.034206 18 C 7.125559 7.283543 6.538151 6.965867 8.189603 19 C 6.857943 6.749275 5.853281 6.094219 7.577992 20 C 6.122612 5.877555 4.819557 4.997743 6.730583 21 H 6.238292 5.748724 4.575404 4.519320 6.492208 22 H 7.469529 7.247416 6.362314 6.478993 7.974784 23 H 7.902655 8.115763 7.455153 7.888824 8.986536 24 H 7.221257 7.720876 7.140924 7.795520 8.737758 25 H 5.937925 6.333148 5.605105 6.258903 7.407127 26 O 6.546023 6.149941 4.865247 4.873135 7.011405 27 H 6.500893 5.903100 4.545875 4.348864 6.659897 28 H 5.202946 5.196529 4.193521 4.642369 6.205237 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.289295 2.463801 0.000000 14 O 6.070490 5.754340 3.997735 0.000000 15 C 6.619201 5.152102 2.859323 3.343563 0.000000 16 C 6.848655 4.969972 2.830655 4.635169 1.397813 17 C 7.514223 5.629102 3.874599 5.716409 2.428022 18 C 7.939214 6.371458 4.714817 5.797254 2.806318 19 C 7.750185 6.521328 4.735888 4.827621 2.425979 20 C 7.109182 5.963121 3.930401 3.487570 1.401282 21 H 7.252245 6.433358 4.458948 2.898910 2.155253 22 H 8.331860 7.328510 5.679832 5.309272 3.408297 23 H 8.642729 7.089877 5.648257 6.820438 3.893018 24 H 7.942445 5.869488 4.366591 6.698538 3.409521 25 H 6.800842 4.705873 2.587164 5.004590 2.154085 26 O 7.623387 6.465083 4.090246 2.578697 2.426161 27 H 7.586413 6.739060 4.506127 1.928265 2.956812 28 H 6.215650 4.686486 2.296987 3.139821 2.148871 16 17 18 19 20 16 C 0.000000 17 C 1.396702 0.000000 18 C 2.417299 1.394843 0.000000 19 C 2.785768 2.415024 1.397680 0.000000 20 C 2.411860 2.789493 2.419184 1.393416 0.000000 21 H 3.396587 3.876399 3.404139 2.153839 1.086952 22 H 3.872571 3.400991 2.157807 1.086813 2.151067 23 H 3.403341 2.156247 1.086700 2.158421 3.403847 24 H 2.154589 1.086847 2.156707 3.402343 3.876286 25 H 1.088324 2.155114 3.401868 3.873948 3.398871 26 O 3.464834 4.641976 5.000103 4.341291 3.055969 27 H 4.182822 5.304400 5.482263 4.611944 3.266902 28 H 2.607621 4.001965 4.806572 4.574191 3.425322 21 22 23 24 25 21 H 0.000000 22 H 2.477197 0.000000 23 H 4.301448 2.487276 0.000000 24 H 4.963156 4.302302 2.487259 0.000000 25 H 4.296115 4.960728 4.300312 2.477673 0.000000 26 O 2.960664 5.068264 6.052589 5.518717 3.675916 27 H 2.838602 5.187284 6.522021 6.252922 4.496179 28 H 3.778714 5.533555 5.873169 4.675099 2.347863 26 27 28 26 O 0.000000 27 H 0.979143 0.000000 28 H 2.046930 2.701902 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 0.678967 1.241310 0.933425 2 6 0 -0.606455 1.381575 0.084647 3 6 0 -1.642477 0.315144 0.044624 4 6 0 -1.554804 -0.862668 0.803279 5 6 0 -2.569328 -1.816166 0.739389 6 6 0 -3.679690 -1.603496 -0.079942 7 6 0 -3.775884 -0.432984 -0.838676 8 6 0 -2.764941 0.519904 -0.776168 9 1 0 -2.821185 1.436384 -1.353944 10 1 0 -4.639586 -0.266364 -1.476306 11 1 0 -4.469355 -2.348629 -0.127448 12 1 0 -2.492308 -2.725741 1.328258 13 1 0 -0.693201 -1.045824 1.435053 14 8 0 -0.732403 2.415226 -0.565319 15 6 0 1.619837 0.208500 0.316010 16 6 0 2.107866 -0.862264 1.070446 17 6 0 2.996391 -1.782241 0.509249 18 6 0 3.407741 -1.635060 -0.815408 19 6 0 2.932029 -0.561564 -1.573574 20 6 0 2.046073 0.354947 -1.010816 21 1 0 1.684965 1.194335 -1.599453 22 1 0 3.253094 -0.438810 -2.604598 23 1 0 4.099545 -2.348743 -1.254704 24 1 0 3.371900 -2.606663 1.109713 25 1 0 1.803302 -0.970090 2.109707 26 8 0 1.294568 2.505475 1.026196 27 1 0 0.830225 3.057523 0.364118 28 1 0 0.403327 0.907399 1.943675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8331014 0.3720888 0.3068900 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.2769253130 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 -0.000173 -0.000370 Ang= -0.05 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) = -691.154828104 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090680 0.000017808 -0.000019803 2 6 -0.000030046 -0.000053029 0.000034349 3 6 0.000000071 0.000010531 -0.000000139 4 6 -0.000006507 0.000012710 -0.000007722 5 6 0.000003009 -0.000000847 0.000000101 6 6 -0.000000112 0.000003923 -0.000001602 7 6 -0.000012250 -0.000007160 -0.000002323 8 6 -0.000001180 -0.000002362 -0.000005312 9 1 -0.000005967 -0.000006364 -0.000002490 10 1 -0.000003950 -0.000000102 0.000000831 11 1 -0.000002517 -0.000004262 0.000001834 12 1 -0.000000588 -0.000003320 0.000001418 13 1 0.000002738 -0.000008045 -0.000000269 14 8 0.000022491 0.000044332 -0.000034438 15 6 -0.000059887 -0.000051085 0.000023890 16 6 0.000080491 0.000006998 -0.000048285 17 6 -0.000032354 0.000054092 0.000033798 18 6 -0.000022084 -0.000057139 0.000004963 19 6 0.000050682 0.000013999 -0.000024543 20 6 -0.000032857 0.000056368 0.000020035 21 1 0.000002597 -0.000006007 0.000000791 22 1 -0.000008887 -0.000000206 0.000007015 23 1 0.000005389 0.000010108 -0.000000411 24 1 0.000007630 -0.000006841 -0.000001627 25 1 -0.000005849 0.000001294 0.000005633 26 8 -0.000034274 -0.000028628 0.000001487 27 1 -0.000006172 0.000004305 0.000002185 28 1 -0.000000300 -0.000001074 0.000010634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090680 RMS 0.000025245 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 0.000051865 RMS 0.000012570 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.53D-07 DEPred=-5.29D-07 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.43D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 0 Eigenvalues --- 0.00172 0.00267 0.00581 0.01462 0.01556 Eigenvalues --- 0.01732 0.02016 0.02065 0.02088 0.02112 Eigenvalues --- 0.02121 0.02132 0.02138 0.02138 0.02145 Eigenvalues --- 0.02147 0.02149 0.02152 0.02158 0.02165 Eigenvalues --- 0.02183 0.02236 0.03477 0.06018 0.07129 Eigenvalues --- 0.07956 0.15299 0.15589 0.15966 0.15999 Eigenvalues --- 0.15999 0.16001 0.16002 0.16013 0.16021 Eigenvalues --- 0.16028 0.16260 0.18713 0.21697 0.21829 Eigenvalues --- 0.22004 0.22015 0.22187 0.22356 0.23350 Eigenvalues --- 0.24519 0.25502 0.26106 0.30510 0.32608 Eigenvalues --- 0.33227 0.34398 0.35059 0.35173 0.35177 Eigenvalues --- 0.35184 0.35205 0.35217 0.35239 0.35430 Eigenvalues --- 0.35662 0.36900 0.39831 0.41864 0.42039 Eigenvalues --- 0.42238 0.42484 0.45143 0.45517 0.45951 Eigenvalues --- 0.46096 0.46206 0.46520 0.46711 0.47208 Eigenvalues --- 0.51854 0.55081 0.95810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.81205554D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23915 -0.26583 0.01262 -0.01714 0.03121 Iteration 1 RMS(Cart)= 0.00031836 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92292 -0.00002 0.00010 -0.00002 0.00008 2.92300 R2 2.88648 -0.00004 -0.00010 -0.00009 -0.00019 2.88629 R3 2.66289 0.00004 0.00009 0.00003 0.00012 2.66301 R4 2.07705 0.00000 0.00000 0.00000 0.00000 2.07704 R5 2.81069 -0.00002 -0.00005 -0.00002 -0.00007 2.81062 R6 2.31964 -0.00005 -0.00001 -0.00004 -0.00005 2.31959 R7 2.65268 0.00000 0.00000 0.00001 0.00001 2.65269 R8 2.65609 -0.00001 0.00000 -0.00001 -0.00001 2.65608 R9 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R10 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R12 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R13 2.64226 0.00001 0.00001 0.00001 0.00002 2.64228 R14 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R15 2.62795 -0.00001 -0.00002 0.00000 -0.00002 2.62793 R16 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R17 2.05009 0.00001 0.00001 0.00001 0.00002 2.05011 R18 2.64148 0.00005 0.00006 0.00007 0.00014 2.64162 R19 2.64804 -0.00005 -0.00005 -0.00007 -0.00012 2.64792 R20 2.63938 -0.00004 -0.00005 -0.00007 -0.00012 2.63926 R21 2.05663 0.00000 0.00000 0.00001 0.00000 2.05664 R22 2.63587 0.00003 0.00005 0.00005 0.00010 2.63597 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.64123 -0.00003 -0.00004 -0.00004 -0.00009 2.64115 R25 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R26 2.63317 0.00002 0.00003 0.00004 0.00007 2.63325 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R28 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R29 1.85031 0.00000 0.00000 -0.00001 -0.00001 1.85031 A1 1.92987 0.00001 0.00004 0.00005 0.00009 1.92996 A2 1.89423 -0.00004 -0.00004 -0.00011 -0.00015 1.89408 A3 1.90024 0.00000 -0.00007 -0.00002 -0.00009 1.90015 A4 1.94348 0.00001 -0.00003 -0.00006 -0.00008 1.94339 A5 1.89714 0.00000 0.00005 0.00009 0.00014 1.89729 A6 1.89820 0.00001 0.00005 0.00004 0.00009 1.89829 A7 2.12777 -0.00001 0.00000 -0.00003 -0.00003 2.12774 A8 2.04003 -0.00003 -0.00001 -0.00004 -0.00005 2.03998 A9 2.11537 0.00004 0.00001 0.00007 0.00008 2.11545 A10 2.14546 -0.00001 -0.00002 -0.00002 -0.00003 2.14542 A11 2.05729 -0.00001 0.00001 -0.00002 -0.00001 2.05728 A12 2.08027 0.00001 0.00001 0.00004 0.00005 2.08032 A13 2.09877 -0.00001 0.00000 -0.00003 -0.00002 2.09874 A14 2.10180 0.00000 -0.00001 0.00000 -0.00001 2.10179 A15 2.08254 0.00001 0.00001 0.00002 0.00003 2.08258 A16 2.09622 0.00000 -0.00001 0.00000 -0.00001 2.09621 A17 2.09022 0.00000 0.00001 0.00000 0.00001 2.09023 A18 2.09675 0.00000 0.00000 0.00000 0.00001 2.09675 A19 2.09515 0.00000 0.00001 0.00001 0.00002 2.09518 A20 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A21 2.09471 0.00000 -0.00001 -0.00001 -0.00002 2.09469 A22 2.09349 0.00000 0.00000 0.00000 -0.00001 2.09348 A23 2.09620 0.00000 -0.00001 -0.00001 -0.00001 2.09619 A24 2.09350 0.00000 0.00001 0.00001 0.00002 2.09351 A25 2.10247 -0.00001 0.00000 -0.00002 -0.00003 2.10244 A26 2.06631 0.00000 -0.00002 0.00002 0.00000 2.06630 A27 2.11441 0.00000 0.00003 0.00000 0.00003 2.11444 A28 2.11163 0.00001 -0.00001 0.00004 0.00003 2.11167 A29 2.09374 -0.00001 0.00002 -0.00004 -0.00002 2.09372 A30 2.07705 0.00000 -0.00001 0.00001 -0.00001 2.07705 A31 2.10576 0.00000 0.00001 0.00000 0.00001 2.10577 A32 2.08700 -0.00001 -0.00004 -0.00005 -0.00009 2.08691 A33 2.09031 0.00001 0.00003 0.00005 0.00008 2.09039 A34 2.09404 0.00000 -0.00001 -0.00001 -0.00001 2.09402 A35 2.09145 0.00001 0.00003 0.00005 0.00008 2.09153 A36 2.09767 -0.00001 -0.00003 -0.00004 -0.00007 2.09760 A37 2.08957 0.00000 0.00000 0.00001 0.00000 2.08958 A38 2.09711 -0.00001 -0.00003 -0.00006 -0.00009 2.09702 A39 2.09648 0.00001 0.00003 0.00005 0.00008 2.09657 A40 2.09730 0.00000 0.00001 0.00000 0.00001 2.09731 A41 2.09532 0.00001 0.00004 0.00005 0.00009 2.09541 A42 2.09056 -0.00001 -0.00005 -0.00005 -0.00010 2.09047 A43 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A44 2.08567 0.00001 0.00001 0.00003 0.00004 2.08571 A45 2.09492 -0.00001 -0.00001 -0.00003 -0.00004 2.09488 A46 1.82772 0.00001 0.00011 -0.00014 -0.00003 1.82770 D1 1.24762 0.00001 -0.00008 0.00013 0.00005 1.24767 D2 -1.88698 0.00000 -0.00019 0.00006 -0.00013 -1.88711 D3 -2.89907 0.00001 -0.00011 0.00002 -0.00010 -2.89917 D4 0.24952 0.00000 -0.00023 -0.00005 -0.00027 0.24924 D5 -0.83552 0.00000 -0.00012 -0.00001 -0.00013 -0.83564 D6 2.31307 -0.00001 -0.00023 -0.00007 -0.00030 2.31277 D7 -2.20392 -0.00001 0.00056 -0.00044 0.00013 -2.20379 D8 0.98001 -0.00002 0.00055 -0.00065 -0.00010 0.97992 D9 1.97184 0.00002 0.00061 -0.00030 0.00031 1.97216 D10 -1.12741 0.00001 0.00060 -0.00051 0.00009 -1.12732 D11 -0.11891 0.00000 0.00053 -0.00037 0.00016 -0.11876 D12 3.06502 -0.00001 0.00051 -0.00058 -0.00007 3.06495 D13 -0.20904 0.00000 0.00054 0.00010 0.00065 -0.20840 D14 1.91916 0.00000 0.00055 0.00006 0.00061 1.91977 D15 -2.27389 0.00001 0.00063 0.00017 0.00079 -2.27310 D16 0.04141 0.00000 -0.00016 -0.00022 -0.00038 0.04103 D17 -3.11992 0.00000 -0.00002 -0.00033 -0.00036 -3.12027 D18 -3.10748 0.00000 -0.00004 -0.00016 -0.00020 -3.10768 D19 0.01438 0.00000 0.00009 -0.00027 -0.00018 0.01421 D20 3.12329 0.00000 0.00010 -0.00008 0.00002 3.12331 D21 -0.03116 0.00000 0.00015 -0.00027 -0.00012 -0.03127 D22 0.00168 0.00000 -0.00004 0.00003 0.00000 0.00168 D23 3.13042 0.00000 0.00001 -0.00015 -0.00014 3.13028 D24 -3.12461 0.00000 -0.00006 0.00014 0.00007 -3.12454 D25 0.01493 0.00000 -0.00008 0.00013 0.00005 0.01498 D26 -0.00199 0.00000 0.00006 0.00003 0.00009 -0.00190 D27 3.13755 0.00000 0.00005 0.00002 0.00007 3.13762 D28 -0.00085 0.00000 0.00000 -0.00008 -0.00008 -0.00093 D29 3.13933 0.00000 -0.00002 -0.00005 -0.00007 3.13925 D30 -3.12973 0.00000 -0.00005 0.00011 0.00006 -3.12967 D31 0.01045 0.00000 -0.00007 0.00013 0.00006 0.01051 D32 0.00030 0.00000 0.00002 0.00005 0.00007 0.00037 D33 -3.14123 0.00000 -0.00003 0.00005 0.00002 -3.14121 D34 -3.13987 0.00000 0.00004 0.00003 0.00007 -3.13980 D35 0.00179 0.00000 -0.00001 0.00003 0.00002 0.00180 D36 -0.00061 0.00000 0.00001 0.00001 0.00002 -0.00059 D37 -3.14127 0.00000 0.00002 -0.00002 0.00000 -3.14127 D38 3.14092 0.00000 0.00006 0.00001 0.00007 3.14099 D39 0.00026 0.00000 0.00007 -0.00002 0.00005 0.00031 D40 0.00146 0.00000 -0.00005 -0.00005 -0.00010 0.00136 D41 -3.13802 0.00000 -0.00003 -0.00005 -0.00008 -3.13810 D42 -3.14106 0.00000 -0.00006 -0.00002 -0.00008 -3.14114 D43 0.00264 0.00000 -0.00004 -0.00001 -0.00006 0.00258 D44 -3.11112 0.00000 -0.00001 -0.00010 -0.00012 -3.11124 D45 0.01415 0.00000 -0.00008 -0.00010 -0.00017 0.01398 D46 -0.01147 0.00000 0.00000 0.00010 0.00011 -0.01136 D47 3.11381 0.00000 -0.00006 0.00011 0.00005 3.11386 D48 3.11197 0.00000 0.00004 0.00018 0.00021 3.11219 D49 -0.02324 0.00000 0.00001 0.00005 0.00006 -0.02318 D50 0.01188 0.00000 0.00002 -0.00003 -0.00001 0.01187 D51 -3.12333 0.00000 0.00000 -0.00016 -0.00016 -3.12349 D52 0.00301 0.00000 -0.00002 -0.00006 -0.00008 0.00293 D53 3.13557 0.00000 -0.00002 -0.00002 -0.00004 3.13554 D54 -3.12223 0.00000 0.00004 -0.00007 -0.00002 -3.12226 D55 0.01033 0.00000 0.00004 -0.00002 0.00002 0.01035 D56 0.00517 0.00000 0.00002 -0.00006 -0.00004 0.00513 D57 3.14079 0.00000 0.00003 0.00003 0.00006 3.14085 D58 -3.12735 0.00000 0.00001 -0.00010 -0.00009 -3.12744 D59 0.00826 0.00000 0.00003 -0.00002 0.00001 0.00827 D60 -0.00475 0.00000 0.00001 0.00013 0.00014 -0.00462 D61 3.13600 0.00000 -0.00001 0.00009 0.00008 3.13608 D62 -3.14037 0.00000 0.00000 0.00004 0.00004 -3.14033 D63 0.00039 0.00000 -0.00002 0.00000 -0.00002 0.00036 D64 -0.00385 0.00000 -0.00003 -0.00009 -0.00011 -0.00397 D65 3.13133 0.00000 -0.00001 0.00004 0.00004 3.13136 D66 3.13857 0.00000 -0.00001 -0.00004 -0.00005 3.13852 D67 -0.00943 0.00000 0.00001 0.00008 0.00010 -0.00934 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-4.317575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5275 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4091 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4874 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2275 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3937 -DE/DX = 0.0 ! ! R10 R(4,13) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3982 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3907 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0864 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0849 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4013 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3967 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0883 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3948 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3977 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3934 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.087 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9791 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.5735 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5316 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8758 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.353 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.6982 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.7589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9122 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.885 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2016 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9258 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.874 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1908 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2506 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.4243 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.321 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1045 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7606 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1348 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0435 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9385 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.018 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.948 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1034 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9485 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4624 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.3907 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.1467 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.9877 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.9624 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0063 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6512 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5764 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7658 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9795 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.831 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1875 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7238 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1556 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1197 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1664 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0532 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7804 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4688 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.5002 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.03 -DE/DX = 0.0 ! ! A46 A(1,26,27) 104.7208 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 71.4833 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -108.116 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -166.1046 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 14.2962 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -47.8715 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 132.5292 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -126.2751 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 56.1507 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 112.9783 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -64.5959 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -6.8131 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 175.6127 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -11.9774 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 109.96 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -130.2845 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 2.3725 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -178.758 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -178.0454 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 0.8241 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.9516 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.7851 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.0964 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.3597 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.0272 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.8553 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1142 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.7683 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0487 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.8701 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.3201 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.5987 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0172 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.9791 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9013 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.1024 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.0347 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.9814 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9616 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0149 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0839 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.7954 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.9694 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1514 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.2543 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.8109 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.6572 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 178.4079 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.3029 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.3316 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.6807 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -178.9538 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.1727 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.6552 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -178.8907 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.5918 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.2964 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.954 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.1842 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.4734 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2724 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6798 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9301 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0221 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.2207 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.4118 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8269 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.5405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430343 0.448783 0.120611 2 6 0 0.478067 -0.279118 1.484536 3 6 0 1.537443 0.003049 2.489684 4 6 0 2.532393 0.974436 2.297413 5 6 0 3.486048 1.208094 3.286578 6 6 0 3.455542 0.476690 4.475506 7 6 0 2.467814 -0.492434 4.676061 8 6 0 1.515068 -0.726957 3.690575 9 1 0 0.738195 -1.471780 3.827070 10 1 0 2.442982 -1.061906 5.600940 11 1 0 4.200274 0.661333 5.245138 12 1 0 4.253719 1.960245 3.128543 13 1 0 2.574630 1.541802 1.374724 14 8 0 -0.398010 -1.111338 1.700526 15 6 0 1.561400 -0.034023 -0.785338 16 6 0 2.449503 0.871658 -1.372613 17 6 0 3.458938 0.425662 -2.228712 18 6 0 3.585582 -0.935141 -2.507574 19 6 0 2.695484 -1.846235 -1.932123 20 6 0 1.689098 -1.398263 -1.078826 21 1 0 0.992166 -2.107664 -0.640076 22 1 0 2.786026 -2.907162 -2.149836 23 1 0 4.369459 -1.285215 -3.173834 24 1 0 4.138677 1.142086 -2.682504 25 1 0 2.342530 1.935912 -1.171690 26 8 0 -0.830261 0.219115 -0.465746 27 1 0 -1.230118 -0.492699 0.074769 28 1 0 0.550349 1.528244 0.289251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546741 0.000000 3 C 2.652708 1.487353 0.000000 4 C 3.071383 2.540162 1.403740 0.000000 5 C 4.465113 3.808820 2.425744 1.393736 0.000000 6 C 5.302615 4.287483 2.801237 2.417446 1.396221 7 C 5.078317 3.767019 2.427208 2.795325 2.420591 8 C 3.911987 2.478415 1.405543 2.422930 2.791487 9 H 4.185830 2.641510 2.145348 3.397495 3.876152 10 H 6.030498 4.628005 3.410871 3.881748 3.405460 11 H 6.365402 5.374142 3.887999 3.401315 2.155232 12 H 5.094151 4.687543 3.408359 2.150711 1.086290 13 H 2.713937 2.779098 2.164868 1.083995 2.144116 14 O 2.369869 1.227498 2.368672 3.646092 4.793874 15 C 1.527460 2.527055 3.275320 3.385731 4.672005 16 C 2.546674 3.657068 4.062472 3.672401 4.784943 17 C 3.833045 4.813576 5.112143 4.652467 5.570579 18 C 4.333374 5.101368 5.481575 5.276703 6.178637 19 C 3.822523 4.364212 4.930851 5.086429 6.098258 20 C 2.536669 3.047935 3.836788 4.211869 5.392483 21 H 2.725750 2.849887 3.814163 4.527746 5.712470 22 H 4.686847 5.044001 5.617245 5.908397 6.854193 23 H 5.420032 6.152688 6.461840 6.198014 6.980968 24 H 4.699985 5.725741 5.900454 5.235249 6.005017 25 H 2.745552 3.929137 4.217794 3.604881 4.659776 26 O 1.409143 2.400740 3.793056 4.417352 5.804183 27 H 1.909351 2.225074 3.706343 4.609677 5.954044 28 H 1.099126 2.168061 2.853503 2.875398 4.207707 6 7 8 9 10 6 C 0.000000 7 C 1.398223 0.000000 8 C 2.414606 1.390650 0.000000 9 H 3.406021 2.161362 1.084861 0.000000 10 H 2.158507 1.086423 2.150048 2.494175 0.000000 11 H 1.086762 2.157880 3.399169 4.306632 2.486810 12 H 2.156927 3.405863 3.877776 4.962423 4.304058 13 H 3.394897 3.879221 3.410735 4.297461 4.965635 14 O 5.007216 4.177295 2.787097 2.437841 4.825651 15 C 5.614721 5.555052 4.529471 4.900930 6.528267 16 C 5.947152 6.200608 5.391161 5.954577 7.236654 17 C 6.704413 7.035703 6.336018 6.904725 8.034206 18 C 7.125559 7.283543 6.538151 6.965867 8.189603 19 C 6.857943 6.749275 5.853281 6.094219 7.577992 20 C 6.122612 5.877555 4.819557 4.997743 6.730583 21 H 6.238292 5.748724 4.575404 4.519320 6.492208 22 H 7.469529 7.247416 6.362314 6.478993 7.974784 23 H 7.902655 8.115763 7.455153 7.888824 8.986536 24 H 7.221257 7.720876 7.140924 7.795520 8.737758 25 H 5.937925 6.333148 5.605105 6.258903 7.407127 26 O 6.546023 6.149941 4.865247 4.873135 7.011405 27 H 6.500893 5.903100 4.545875 4.348864 6.659897 28 H 5.202946 5.196529 4.193521 4.642369 6.205237 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.289295 2.463801 0.000000 14 O 6.070490 5.754340 3.997735 0.000000 15 C 6.619201 5.152102 2.859323 3.343563 0.000000 16 C 6.848655 4.969972 2.830655 4.635169 1.397813 17 C 7.514223 5.629102 3.874599 5.716409 2.428022 18 C 7.939214 6.371458 4.714817 5.797254 2.806318 19 C 7.750185 6.521328 4.735888 4.827621 2.425979 20 C 7.109182 5.963121 3.930401 3.487570 1.401282 21 H 7.252245 6.433358 4.458948 2.898910 2.155253 22 H 8.331860 7.328510 5.679832 5.309272 3.408297 23 H 8.642729 7.089877 5.648257 6.820438 3.893018 24 H 7.942445 5.869488 4.366591 6.698538 3.409521 25 H 6.800842 4.705873 2.587164 5.004590 2.154085 26 O 7.623387 6.465083 4.090246 2.578697 2.426161 27 H 7.586413 6.739060 4.506127 1.928265 2.956812 28 H 6.215650 4.686486 2.296987 3.139821 2.148871 16 17 18 19 20 16 C 0.000000 17 C 1.396702 0.000000 18 C 2.417299 1.394843 0.000000 19 C 2.785768 2.415024 1.397680 0.000000 20 C 2.411860 2.789493 2.419184 1.393416 0.000000 21 H 3.396587 3.876399 3.404139 2.153839 1.086952 22 H 3.872571 3.400991 2.157807 1.086813 2.151067 23 H 3.403341 2.156247 1.086700 2.158421 3.403847 24 H 2.154589 1.086847 2.156707 3.402343 3.876286 25 H 1.088324 2.155114 3.401868 3.873948 3.398871 26 O 3.464834 4.641976 5.000103 4.341291 3.055969 27 H 4.182822 5.304400 5.482263 4.611944 3.266902 28 H 2.607621 4.001965 4.806572 4.574191 3.425322 21 22 23 24 25 21 H 0.000000 22 H 2.477197 0.000000 23 H 4.301448 2.487276 0.000000 24 H 4.963156 4.302302 2.487259 0.000000 25 H 4.296115 4.960728 4.300312 2.477673 0.000000 26 O 2.960664 5.068264 6.052589 5.518717 3.675916 27 H 2.838602 5.187284 6.522021 6.252922 4.496179 28 H 3.778714 5.533555 5.873169 4.675099 2.347863 26 27 28 26 O 0.000000 27 H 0.979143 0.000000 28 H 2.046930 2.701902 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 0.678967 1.241310 0.933425 2 6 0 -0.606455 1.381575 0.084647 3 6 0 -1.642477 0.315144 0.044624 4 6 0 -1.554804 -0.862668 0.803279 5 6 0 -2.569328 -1.816166 0.739389 6 6 0 -3.679690 -1.603496 -0.079942 7 6 0 -3.775884 -0.432984 -0.838676 8 6 0 -2.764941 0.519904 -0.776168 9 1 0 -2.821185 1.436384 -1.353944 10 1 0 -4.639586 -0.266364 -1.476306 11 1 0 -4.469355 -2.348629 -0.127448 12 1 0 -2.492308 -2.725741 1.328258 13 1 0 -0.693201 -1.045824 1.435053 14 8 0 -0.732403 2.415226 -0.565319 15 6 0 1.619837 0.208500 0.316010 16 6 0 2.107866 -0.862264 1.070446 17 6 0 2.996391 -1.782241 0.509249 18 6 0 3.407741 -1.635060 -0.815408 19 6 0 2.932029 -0.561564 -1.573574 20 6 0 2.046073 0.354947 -1.010816 21 1 0 1.684965 1.194335 -1.599453 22 1 0 3.253094 -0.438810 -2.604598 23 1 0 4.099545 -2.348743 -1.254704 24 1 0 3.371900 -2.606663 1.109713 25 1 0 1.803302 -0.970090 2.109707 26 8 0 1.294568 2.505475 1.026196 27 1 0 0.830225 3.057523 0.364118 28 1 0 0.403327 0.907399 1.943675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8331014 0.3720888 0.3068900 ********************************************************************** 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 -- -19.15755 -19.13341 -10.28741 -10.24738 -10.21240 Alpha occ. eigenvalues -- -10.21140 -10.21101 -10.20664 -10.20596 -10.20522 Alpha occ. eigenvalues -- -10.19963 -10.19398 -10.19339 -10.19270 -10.19219 Alpha occ. eigenvalues -- -10.19087 -1.06257 -1.00653 -0.87095 -0.85629 Alpha occ. eigenvalues -- -0.78456 -0.76310 -0.75978 -0.74669 -0.69756 Alpha occ. eigenvalues -- -0.63861 -0.61953 -0.60935 -0.59149 -0.56194 Alpha occ. eigenvalues -- -0.53609 -0.51983 -0.50149 -0.47798 -0.46955 Alpha occ. eigenvalues -- -0.46238 -0.45136 -0.44498 -0.43633 -0.43402 Alpha occ. eigenvalues -- -0.42243 -0.40998 -0.40086 -0.37500 -0.36885 Alpha occ. eigenvalues -- -0.36468 -0.35846 -0.35363 -0.34529 -0.33495 Alpha occ. eigenvalues -- -0.28449 -0.27097 -0.26614 -0.26132 -0.25172 Alpha occ. eigenvalues -- -0.24170 Alpha virt. eigenvalues -- -0.06951 -0.01622 -0.00609 -0.00266 0.03237 Alpha virt. eigenvalues -- 0.08115 0.09442 0.11185 0.12055 0.13929 Alpha virt. eigenvalues -- 0.14858 0.15084 0.15716 0.15912 0.16399 Alpha virt. eigenvalues -- 0.17875 0.18361 0.19405 0.19756 0.22684 Alpha virt. eigenvalues -- 0.24739 0.25852 0.26412 0.29141 0.29424 Alpha virt. eigenvalues -- 0.30331 0.31009 0.32747 0.33159 0.34570 Alpha virt. eigenvalues -- 0.36840 0.39363 0.45875 0.48256 0.49558 Alpha virt. eigenvalues -- 0.51960 0.52354 0.52709 0.53530 0.54053 Alpha virt. eigenvalues -- 0.54560 0.55282 0.56231 0.56675 0.57642 Alpha virt. eigenvalues -- 0.58078 0.59154 0.59406 0.59794 0.60095 Alpha virt. eigenvalues -- 0.60447 0.60841 0.61486 0.62487 0.62953 Alpha virt. eigenvalues -- 0.63561 0.64469 0.66680 0.66733 0.67890 Alpha virt. eigenvalues -- 0.69341 0.72700 0.75679 0.76658 0.78512 Alpha virt. eigenvalues -- 0.80067 0.80781 0.81620 0.82385 0.82692 Alpha virt. eigenvalues -- 0.83334 0.83889 0.84432 0.85436 0.86583 Alpha virt. eigenvalues -- 0.87981 0.89735 0.90700 0.91831 0.93424 Alpha virt. eigenvalues -- 0.93667 0.94704 0.96314 0.96963 0.99730 Alpha virt. eigenvalues -- 1.02032 1.02336 1.04709 1.05828 1.06745 Alpha virt. eigenvalues -- 1.08824 1.09868 1.12023 1.13435 1.14829 Alpha virt. eigenvalues -- 1.16253 1.17071 1.18431 1.19842 1.22541 Alpha virt. eigenvalues -- 1.24418 1.26732 1.29431 1.31193 1.34073 Alpha virt. eigenvalues -- 1.37627 1.39130 1.41472 1.41575 1.43087 Alpha virt. eigenvalues -- 1.43972 1.45084 1.46364 1.47301 1.47963 Alpha virt. eigenvalues -- 1.48234 1.49333 1.50007 1.51217 1.54019 Alpha virt. eigenvalues -- 1.58864 1.62896 1.69677 1.72057 1.74956 Alpha virt. eigenvalues -- 1.75321 1.77210 1.78394 1.79877 1.81641 Alpha virt. eigenvalues -- 1.84024 1.87030 1.88047 1.89618 1.89910 Alpha virt. eigenvalues -- 1.91015 1.93808 1.94542 1.96810 1.97745 Alpha virt. eigenvalues -- 1.98410 2.01427 2.04185 2.05225 2.06732 Alpha virt. eigenvalues -- 2.07006 2.12182 2.12714 2.13237 2.13897 Alpha virt. eigenvalues -- 2.14932 2.15644 2.16850 2.18465 2.21901 Alpha virt. eigenvalues -- 2.26267 2.26982 2.28595 2.29390 2.30877 Alpha virt. eigenvalues -- 2.31961 2.33252 2.37069 2.39667 2.43408 Alpha virt. eigenvalues -- 2.48196 2.53374 2.54948 2.57020 2.58791 Alpha virt. eigenvalues -- 2.59328 2.60234 2.61398 2.64847 2.66134 Alpha virt. eigenvalues -- 2.67238 2.72159 2.73266 2.73779 2.74416 Alpha virt. eigenvalues -- 2.74975 2.76338 2.79161 2.85550 2.89964 Alpha virt. eigenvalues -- 2.94199 2.98084 3.00344 3.07030 3.15973 Alpha virt. eigenvalues -- 3.40514 3.41017 3.85648 4.04213 4.07256 Alpha virt. eigenvalues -- 4.09131 4.10276 4.11810 4.14106 4.17483 Alpha virt. eigenvalues -- 4.30287 4.32554 4.35048 4.37761 4.42919 Alpha virt. eigenvalues -- 4.57539 4.70296 4.71970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144100 0.259609 -0.092022 -0.005756 -0.000084 -0.000013 2 C 0.259609 4.797139 0.263977 -0.042824 0.006120 0.000227 3 C -0.092022 0.263977 4.953426 0.507602 -0.008069 -0.035512 4 C -0.005756 -0.042824 0.507602 5.022351 0.515617 -0.034655 5 C -0.000084 0.006120 -0.008069 0.515617 4.869120 0.544867 6 C -0.000013 0.000227 -0.035512 -0.034655 0.544867 4.852298 7 C -0.000071 0.006232 -0.019317 -0.041824 -0.025820 0.535000 8 C 0.008837 -0.030699 0.484165 -0.075032 -0.042902 -0.030867 9 H 0.000596 -0.012201 -0.041831 0.006102 0.000214 0.004374 10 H 0.000001 -0.000154 0.003386 0.000755 0.004497 -0.042832 11 H 0.000000 0.000006 0.000597 0.004871 -0.041981 0.360266 12 H 0.000010 -0.000146 0.003251 -0.038058 0.359929 -0.042056 13 H 0.004773 -0.012190 -0.039825 0.346145 -0.043421 0.004756 14 O -0.075418 0.497136 -0.083596 0.003877 -0.000064 -0.000010 15 C 0.263461 -0.019366 0.008167 -0.001669 -0.000024 0.000002 16 C -0.042557 0.000572 0.001093 -0.003479 0.000016 0.000002 17 C 0.006026 -0.000174 -0.000044 -0.000050 0.000001 0.000000 18 C 0.000203 0.000019 0.000006 0.000012 0.000000 0.000000 19 C 0.006020 0.000188 -0.000090 -0.000003 0.000001 0.000000 20 C -0.039939 -0.007277 -0.000493 -0.000174 0.000011 0.000001 21 H -0.008960 0.003186 0.000175 -0.000046 0.000001 0.000000 22 H -0.000154 -0.000006 -0.000001 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000145 0.000000 0.000000 -0.000002 0.000000 0.000000 25 H -0.010180 0.000219 0.000046 -0.000888 -0.000008 0.000000 26 O 0.283050 -0.020473 0.003790 -0.000024 -0.000001 0.000000 27 H -0.049328 -0.014696 0.002909 -0.000056 0.000001 0.000000 28 H 0.362959 -0.040233 -0.004132 0.001446 0.000164 0.000000 7 8 9 10 11 12 1 C -0.000071 0.008837 0.000596 0.000001 0.000000 0.000010 2 C 0.006232 -0.030699 -0.012201 -0.000154 0.000006 -0.000146 3 C -0.019317 0.484165 -0.041831 0.003386 0.000597 0.003251 4 C -0.041824 -0.075032 0.006102 0.000755 0.004871 -0.038058 5 C -0.025820 -0.042902 0.000214 0.004497 -0.041981 0.359929 6 C 0.535000 -0.030867 0.004374 -0.042832 0.360266 -0.042056 7 C 4.897373 0.499316 -0.042940 0.361460 -0.042391 0.004443 8 C 0.499316 5.013345 0.356008 -0.039254 0.004451 0.000792 9 H -0.042940 0.356008 0.551846 -0.004662 -0.000152 0.000016 10 H 0.361460 -0.039254 -0.004662 0.580081 -0.005314 -0.000172 11 H -0.042391 0.004451 -0.000152 -0.005314 0.583136 -0.005316 12 H 0.004443 0.000792 0.000016 -0.000172 -0.005316 0.581575 13 H 0.000236 0.006001 -0.000141 0.000016 -0.000169 -0.005227 14 O 0.000902 -0.001134 0.016041 0.000002 0.000000 0.000000 15 C -0.000005 -0.000141 -0.000003 0.000000 0.000000 -0.000002 16 C -0.000002 0.000017 0.000001 0.000000 0.000000 -0.000006 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 -0.000005 0.000000 0.000000 0.000000 0.000000 20 C 0.000001 -0.000139 -0.000014 0.000000 0.000000 0.000000 21 H 0.000000 -0.000004 0.000005 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 0.000001 0.000000 0.000000 0.000000 -0.000002 26 O 0.000000 -0.000020 0.000005 0.000000 0.000000 0.000000 27 H -0.000001 -0.000128 -0.000048 0.000000 0.000000 0.000000 28 H -0.000002 -0.000371 -0.000023 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.004773 -0.075418 0.263461 -0.042557 0.006026 0.000203 2 C -0.012190 0.497136 -0.019366 0.000572 -0.000174 0.000019 3 C -0.039825 -0.083596 0.008167 0.001093 -0.000044 0.000006 4 C 0.346145 0.003877 -0.001669 -0.003479 -0.000050 0.000012 5 C -0.043421 -0.000064 -0.000024 0.000016 0.000001 0.000000 6 C 0.004756 -0.000010 0.000002 0.000002 0.000000 0.000000 7 C 0.000236 0.000902 -0.000005 -0.000002 0.000000 0.000000 8 C 0.006001 -0.001134 -0.000141 0.000017 0.000000 0.000000 9 H -0.000141 0.016041 -0.000003 0.000001 0.000000 0.000000 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000169 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005227 0.000000 -0.000002 -0.000006 0.000000 0.000000 13 H 0.582704 0.000034 0.000929 0.006965 -0.000038 -0.000016 14 O 0.000034 8.107718 -0.008229 -0.000097 0.000001 0.000000 15 C 0.000929 -0.008229 4.821020 0.550048 -0.016661 -0.036813 16 C 0.006965 -0.000097 0.550048 4.994738 0.516628 -0.033220 17 C -0.000038 0.000001 -0.016661 0.516628 4.867687 0.550410 18 C -0.000016 0.000000 -0.036813 -0.033220 0.550410 4.854581 19 C -0.000037 0.000075 -0.020681 -0.045375 -0.026008 0.544930 20 C -0.000054 0.001858 0.493187 -0.061206 -0.043319 -0.034929 21 H -0.000005 0.004429 -0.046503 0.005633 0.000423 0.004503 22 H 0.000000 0.000000 0.003561 0.000810 0.004625 -0.042841 23 H 0.000000 0.000000 0.000675 0.004745 -0.043216 0.359320 24 H 0.000005 0.000000 0.004034 -0.040059 0.357516 -0.043224 25 H 0.002316 -0.000001 -0.043389 0.351457 -0.044585 0.004667 26 O 0.000043 -0.024486 -0.070625 -0.000513 -0.000027 -0.000010 27 H -0.000016 0.051551 0.000764 -0.000230 0.000010 0.000000 28 H 0.001535 0.002922 -0.067625 -0.012032 0.000353 -0.000048 19 20 21 22 23 24 1 C 0.006020 -0.039939 -0.008960 -0.000154 0.000007 -0.000145 2 C 0.000188 -0.007277 0.003186 -0.000006 0.000000 0.000000 3 C -0.000090 -0.000493 0.000175 -0.000001 0.000000 0.000000 4 C -0.000003 -0.000174 -0.000046 0.000000 0.000000 -0.000002 5 C 0.000001 0.000011 0.000001 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.000005 -0.000139 -0.000004 0.000000 0.000000 0.000000 9 H 0.000000 -0.000014 0.000005 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 -0.000037 -0.000054 -0.000005 0.000000 0.000000 0.000005 14 O 0.000075 0.001858 0.004429 0.000000 0.000000 0.000000 15 C -0.020681 0.493187 -0.046503 0.003561 0.000675 0.004034 16 C -0.045375 -0.061206 0.005633 0.000810 0.004745 -0.040059 17 C -0.026008 -0.043319 0.000423 0.004625 -0.043216 0.357516 18 C 0.544930 -0.034929 0.004503 -0.042841 0.359320 -0.043224 19 C 4.864902 0.521975 -0.039599 0.358846 -0.042799 0.004625 20 C 0.521975 5.004364 0.351978 -0.040333 0.004753 0.000728 21 H -0.039599 0.351978 0.583663 -0.005091 -0.000174 0.000017 22 H 0.358846 -0.040333 -0.005091 0.592343 -0.005500 -0.000183 23 H -0.042799 0.004753 -0.000174 -0.005500 0.596065 -0.005610 24 H 0.004625 0.000728 0.000017 -0.000183 -0.005610 0.596332 25 H 0.000385 0.006076 -0.000169 0.000017 -0.000180 -0.005520 26 O 0.000409 0.006579 0.002538 0.000001 0.000000 0.000001 27 H 0.000036 0.001646 0.000415 -0.000001 0.000000 0.000000 28 H -0.000034 0.009351 0.000267 0.000003 0.000000 -0.000001 25 26 27 28 1 C -0.010180 0.283050 -0.049328 0.362959 2 C 0.000219 -0.020473 -0.014696 -0.040233 3 C 0.000046 0.003790 0.002909 -0.004132 4 C -0.000888 -0.000024 -0.000056 0.001446 5 C -0.000008 -0.000001 0.000001 0.000164 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 -0.000001 -0.000002 8 C 0.000001 -0.000020 -0.000128 -0.000371 9 H 0.000000 0.000005 -0.000048 -0.000023 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 -0.000004 13 H 0.002316 0.000043 -0.000016 0.001535 14 O -0.000001 -0.024486 0.051551 0.002922 15 C -0.043389 -0.070625 0.000764 -0.067625 16 C 0.351457 -0.000513 -0.000230 -0.012032 17 C -0.044585 -0.000027 0.000010 0.000353 18 C 0.004667 -0.000010 0.000000 -0.000048 19 C 0.000385 0.000409 0.000036 -0.000034 20 C 0.006076 0.006579 0.001646 0.009351 21 H -0.000169 0.002538 0.000415 0.000267 22 H 0.000017 0.000001 -0.000001 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005520 0.000001 0.000000 -0.000001 25 H 0.605241 0.000095 -0.000008 0.006935 26 O 0.000095 8.271701 0.226663 -0.048521 27 H -0.000008 0.226663 0.363709 0.006550 28 H 0.006935 -0.048521 0.006550 0.644326 Mulliken charges: 1 1 C -0.015025 2 C 0.365810 3 C 0.092341 4 C -0.164240 5 C -0.138186 6 C -0.115849 7 C -0.132591 8 C -0.152237 9 H 0.166807 10 H 0.142189 11 H 0.141996 12 H 0.140974 13 H 0.144682 14 O -0.493513 15 C 0.185887 16 C -0.193949 17 C -0.129557 18 C -0.127550 19 C -0.127760 20 C -0.174632 21 H 0.143319 22 H 0.133904 23 H 0.131916 24 H 0.131488 25 H 0.127477 26 O -0.630174 27 H 0.410258 28 H 0.136216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121192 2 C 0.365810 3 C 0.092341 4 C -0.019558 5 C 0.002788 6 C 0.026147 7 C 0.009599 8 C 0.014569 14 O -0.493513 15 C 0.185887 16 C -0.066472 17 C 0.001931 18 C 0.004366 19 C 0.006144 20 C -0.031313 26 O -0.219916 Electronic spatial extent (au): = 3726.7144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8406 Y= -3.4739 Z= -0.2551 Tot= 3.9397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.7355 YY= -93.4592 ZZ= -88.4231 XY= -1.8828 XZ= -2.0514 YZ= -4.8229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1371 YY= -4.5866 ZZ= 0.4495 XY= -1.8828 XZ= -2.0514 YZ= -4.8229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7708 YYY= -3.4749 ZZZ= -1.7755 XYY= -3.6134 XXY= -30.5251 XXZ= -27.2706 XZZ= 6.8139 YZZ= -0.8446 YYZ= 1.6558 XYZ= -4.5119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3143.8395 YYYY= -1169.9179 ZZZZ= -514.1755 XXXY= -3.9897 XXXZ= 39.8695 YYYX= 13.0849 YYYZ= -25.8244 ZZZX= -6.2255 ZZZY= -11.8399 XXYY= -685.4320 XXZZ= -607.1373 YYZZ= -296.5347 XXYZ= -12.0388 YYXZ= -25.3269 ZZXY= -17.7297 N-N= 1.008276925313D+03 E-N=-3.623041138572D+03 KE= 6.846454842419D+02 B after Tr= -0.067284 -0.197024 0.061391 Rot= 0.999572 0.011373 -0.000810 -0.026947 Ang= 3.35 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 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=1.54674146 B2=1.48735328 B3=1.40373995 B4=1.39373648 B5=1.39622121 B6=1.39822342 B7=1.40554268 B8=1.08486077 B9=1.08642339 B10=1.08676223 B11=1.08628953 B12=1.08399451 B13=1.22749842 B14=1.5274597 B15=1.39781263 B16=1.39670196 B17=1.3948427 B18=1.39768031 B19=1.40128219 B20=1.08695228 B21=1.08681286 B22=1.08670026 B23=1.086847 B24=1.08832427 B25=1.409143 B26=0.97914261 B27=1.09912578 A1=121.9121789 A2=122.92577412 A3=120.25062009 A4=120.10453304 A5=120.04350685 A6=119.19076588 A7=118.3907285 A8=119.94851522 A9=120.01799959 A10=119.76061556 A11=119.32100274 A12=116.88498893 A13=110.57349007 A14=120.98774229 A15=120.65120823 A16=119.97947787 A17=119.72382229 A18=119.00629555 A19=119.50020024 A20=119.78044199 A21=120.1197096 A22=120.18747187 A23=119.57638115 A24=108.53160315 A25=104.72084014 A26=108.87578193 D1=2.37248818 D2=178.95161567 D3=-0.04866464 D4=0.01718625 D5=0.09636642 D6=179.76831078 D7=-179.96938281 D8=179.96159348 D9=179.87009609 D10=-179.32008865 D11=-179.599254 D12=71.48328194 D13=-126.27509091 D14=-178.25425863 D15=0.17268752 D16=0.29641736 D17=-0.65724892 D18=-178.95376364 D19=179.82693773 D20=-179.93012569 D21=-179.18424068 D22=178.40789945 D23=-166.10456667 D24=-11.9773812 D25=-47.87153446 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C14H12O2\BESSELMAN\14-Feb-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12O2 benzoin D\\0,1\C,0.4359871393,0.5676402421,0.1194202397\C,0.4837106749,-0.1602 608128,1.4833453361\C,1.5430867936,0.1219066618,2.4884938563\C,2.53803 67672,1.0932934545,2.2962229339\C,3.4916922063,1.3269509581,3.28538765 49\C,3.4611855154,0.5955468838,4.4743161973\C,2.4734574055,-0.37357629 46,4.6748708501\C,1.5207115122,-0.6080999305,3.6893851666\H,0.74383844 71,-1.3529222688,3.8258799361\H,2.4486253587,-0.9430483979,5.599749581 6\H,4.2059174677,0.7801902378,5.2439481228\H,4.2593627435,2.0791023448 ,3.1273522768\H,2.5802736962,1.6606593262,1.3735333273\O,-0.3923664262 ,-0.9924803007,1.6993361067\C,1.5670434621,0.0848337995,-0.7865282547\ C,2.4551471976,0.9905156473,-1.3738035705\C,3.4645821643,0.5445188387, -2.2299018408\C,3.5912256679,-0.8162836668,-2.5087640272\C,2.701127943 2,-1.727377796,-1.9333130871\C,1.6947418199,-1.2794057926,-1.080016316 2\H,0.9978099259,-1.98880688,-0.6412666153\H,2.7916700891,-2.788304383 9,-2.1510264206\H,4.3751027602,-1.1663580129,-3.1750238254\H,4.1443206 997,1.260943241,-2.6836947396\H,2.3481741407,2.0547696112,-1.172880726 \O,-0.8246169882,0.3379719994,-0.466936083\H,-1.2244740545,-0.37384170 05,0.0735783299\H,0.5559924848,1.6471014198,0.2880611692\\Version=EM64 L-G09RevD.01\State=1-A\HF=-691.1548281\RMSD=9.146e-09\RMSF=2.525e-05\D ipole=1.3633441,0.2540587,0.6922497\Quadrupole=-4.724705,1.8721857,2.8 525194,2.3578407,-1.8694424,1.3064806\PG=C01 [X(C14H12O2)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 1 hours 50 minutes 39.4 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:42:22 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-13362/72966/Gau-8256.chk" ------------------ C14H12O2 benzoin D ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4303434043,0.4487829599,0.120610529 C,0,0.4780669398,-0.279118095,1.4845356254 C,0,1.5374430586,0.0030493796,2.4896841456 C,0,2.5323930322,0.9744361723,2.2974132233 C,0,3.4860484712,1.2080936759,3.2865779443 C,0,3.4555417803,0.4766896016,4.4755064866 C,0,2.4678136705,-0.4924335768,4.6760611394 C,0,1.5150677771,-0.7269572127,3.6905754559 H,0,0.738194712,-1.471779551,3.8270702255 H,0,2.4429816236,-1.0619056801,5.6009398709 H,0,4.2002737327,0.6613329556,5.2451384121 H,0,4.2537190085,1.9602450626,3.1285425662 H,0,2.5746299611,1.541802044,1.3747236166 O,0,-0.3980101613,-1.1113375829,1.700526396 C,0,1.561399727,-0.0340234827,-0.7853379653 C,0,2.4495034625,0.8716583651,-1.3726132811 C,0,3.4589384292,0.4256615565,-2.2287115514 C,0,3.5855819329,-0.935140949,-2.5075737378 C,0,2.6954842082,-1.8462350782,-1.9321227977 C,0,1.6890980848,-1.3982630748,-1.0788260269 H,0,0.9921661908,-2.1076641622,-0.640076326 H,0,2.7860263541,-2.9071616661,-2.1498361313 H,0,4.3694590251,-1.2852152951,-3.173833536 H,0,4.1386769646,1.1420859588,-2.6825044502 H,0,2.3425304056,1.935912329,-1.1716904366 O,0,-0.8302607233,0.2191147172,-0.4657457937 H,0,-1.2301177895,-0.4926989827,0.0747686192 H,0,0.5503487497,1.5282441376,0.2892514586 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5275 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4091 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4874 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2275 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4037 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4055 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3937 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3982 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3978 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4013 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3967 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3948 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3977 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3934 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.087 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9791 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.5735 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.5316 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.8758 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.353 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.6982 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 108.7589 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.9122 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.885 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.2016 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9258 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.874 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1908 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2506 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.4243 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.321 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1045 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7606 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1348 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0435 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9385 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.018 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.948 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1034 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9485 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4624 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.3907 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.1467 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.9877 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 119.9624 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0063 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.6512 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.5764 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.7658 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9795 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.831 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1875 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7238 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1556 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1197 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1664 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0532 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7804 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4688 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.5002 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.03 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 104.7208 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 71.4833 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -108.116 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -166.1046 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 14.2962 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -47.8715 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 132.5292 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -126.2751 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 56.1507 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 112.9783 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -64.5959 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -6.8131 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 175.6127 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -11.9774 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 109.96 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -130.2845 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 2.3725 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -178.758 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -178.0454 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 0.8241 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.9516 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.7851 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.0964 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.3597 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.0272 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.8553 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.1142 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.7683 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.0487 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.8701 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.3201 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.5987 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.0172 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.9791 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.9013 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.1024 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.0347 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.9814 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.9616 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.0149 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.0839 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.7954 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.9694 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1514 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.2543 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 0.8109 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.6572 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 178.4079 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.3029 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.3316 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.6807 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -178.9538 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.1727 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.6552 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -178.8907 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.5918 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.2964 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.954 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.1842 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.4734 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2724 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6798 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9301 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0221 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.2207 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.4118 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.8269 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.5405 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 0.430343 0.448783 0.120611 2 6 0 0.478067 -0.279118 1.484536 3 6 0 1.537443 0.003049 2.489684 4 6 0 2.532393 0.974436 2.297413 5 6 0 3.486048 1.208094 3.286578 6 6 0 3.455542 0.476690 4.475506 7 6 0 2.467814 -0.492434 4.676061 8 6 0 1.515068 -0.726957 3.690575 9 1 0 0.738195 -1.471780 3.827070 10 1 0 2.442982 -1.061906 5.600940 11 1 0 4.200274 0.661333 5.245138 12 1 0 4.253719 1.960245 3.128543 13 1 0 2.574630 1.541802 1.374724 14 8 0 -0.398010 -1.111338 1.700526 15 6 0 1.561400 -0.034023 -0.785338 16 6 0 2.449503 0.871658 -1.372613 17 6 0 3.458938 0.425662 -2.228712 18 6 0 3.585582 -0.935141 -2.507574 19 6 0 2.695484 -1.846235 -1.932123 20 6 0 1.689098 -1.398263 -1.078826 21 1 0 0.992166 -2.107664 -0.640076 22 1 0 2.786026 -2.907162 -2.149836 23 1 0 4.369459 -1.285215 -3.173834 24 1 0 4.138677 1.142086 -2.682504 25 1 0 2.342530 1.935912 -1.171690 26 8 0 -0.830261 0.219115 -0.465746 27 1 0 -1.230118 -0.492699 0.074769 28 1 0 0.550349 1.528244 0.289251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546741 0.000000 3 C 2.652708 1.487353 0.000000 4 C 3.071383 2.540162 1.403740 0.000000 5 C 4.465113 3.808820 2.425744 1.393736 0.000000 6 C 5.302615 4.287483 2.801237 2.417446 1.396221 7 C 5.078317 3.767019 2.427208 2.795325 2.420591 8 C 3.911987 2.478415 1.405543 2.422930 2.791487 9 H 4.185830 2.641510 2.145348 3.397495 3.876152 10 H 6.030498 4.628005 3.410871 3.881748 3.405460 11 H 6.365402 5.374142 3.887999 3.401315 2.155232 12 H 5.094151 4.687543 3.408359 2.150711 1.086290 13 H 2.713937 2.779098 2.164868 1.083995 2.144116 14 O 2.369869 1.227498 2.368672 3.646092 4.793874 15 C 1.527460 2.527055 3.275320 3.385731 4.672005 16 C 2.546674 3.657068 4.062472 3.672401 4.784943 17 C 3.833045 4.813576 5.112143 4.652467 5.570579 18 C 4.333374 5.101368 5.481575 5.276703 6.178637 19 C 3.822523 4.364212 4.930851 5.086429 6.098258 20 C 2.536669 3.047935 3.836788 4.211869 5.392483 21 H 2.725750 2.849887 3.814163 4.527746 5.712470 22 H 4.686847 5.044001 5.617245 5.908397 6.854193 23 H 5.420032 6.152688 6.461840 6.198014 6.980968 24 H 4.699985 5.725741 5.900454 5.235249 6.005017 25 H 2.745552 3.929137 4.217794 3.604881 4.659776 26 O 1.409143 2.400740 3.793056 4.417352 5.804183 27 H 1.909351 2.225074 3.706343 4.609677 5.954044 28 H 1.099126 2.168061 2.853503 2.875398 4.207707 6 7 8 9 10 6 C 0.000000 7 C 1.398223 0.000000 8 C 2.414606 1.390650 0.000000 9 H 3.406021 2.161362 1.084861 0.000000 10 H 2.158507 1.086423 2.150048 2.494175 0.000000 11 H 1.086762 2.157880 3.399169 4.306632 2.486810 12 H 2.156927 3.405863 3.877776 4.962423 4.304058 13 H 3.394897 3.879221 3.410735 4.297461 4.965635 14 O 5.007216 4.177295 2.787097 2.437841 4.825651 15 C 5.614721 5.555052 4.529471 4.900930 6.528267 16 C 5.947152 6.200608 5.391161 5.954577 7.236654 17 C 6.704413 7.035703 6.336018 6.904725 8.034206 18 C 7.125559 7.283543 6.538151 6.965867 8.189603 19 C 6.857943 6.749275 5.853281 6.094219 7.577992 20 C 6.122612 5.877555 4.819557 4.997743 6.730583 21 H 6.238292 5.748724 4.575404 4.519320 6.492208 22 H 7.469529 7.247416 6.362314 6.478993 7.974784 23 H 7.902655 8.115763 7.455153 7.888824 8.986536 24 H 7.221257 7.720876 7.140924 7.795520 8.737758 25 H 5.937925 6.333148 5.605105 6.258903 7.407127 26 O 6.546023 6.149941 4.865247 4.873135 7.011405 27 H 6.500893 5.903100 4.545875 4.348864 6.659897 28 H 5.202946 5.196529 4.193521 4.642369 6.205237 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.289295 2.463801 0.000000 14 O 6.070490 5.754340 3.997735 0.000000 15 C 6.619201 5.152102 2.859323 3.343563 0.000000 16 C 6.848655 4.969972 2.830655 4.635169 1.397813 17 C 7.514223 5.629102 3.874599 5.716409 2.428022 18 C 7.939214 6.371458 4.714817 5.797254 2.806318 19 C 7.750185 6.521328 4.735888 4.827621 2.425979 20 C 7.109182 5.963121 3.930401 3.487570 1.401282 21 H 7.252245 6.433358 4.458948 2.898910 2.155253 22 H 8.331860 7.328510 5.679832 5.309272 3.408297 23 H 8.642729 7.089877 5.648257 6.820438 3.893018 24 H 7.942445 5.869488 4.366591 6.698538 3.409521 25 H 6.800842 4.705873 2.587164 5.004590 2.154085 26 O 7.623387 6.465083 4.090246 2.578697 2.426161 27 H 7.586413 6.739060 4.506127 1.928265 2.956812 28 H 6.215650 4.686486 2.296987 3.139821 2.148871 16 17 18 19 20 16 C 0.000000 17 C 1.396702 0.000000 18 C 2.417299 1.394843 0.000000 19 C 2.785768 2.415024 1.397680 0.000000 20 C 2.411860 2.789493 2.419184 1.393416 0.000000 21 H 3.396587 3.876399 3.404139 2.153839 1.086952 22 H 3.872571 3.400991 2.157807 1.086813 2.151067 23 H 3.403341 2.156247 1.086700 2.158421 3.403847 24 H 2.154589 1.086847 2.156707 3.402343 3.876286 25 H 1.088324 2.155114 3.401868 3.873948 3.398871 26 O 3.464834 4.641976 5.000103 4.341291 3.055969 27 H 4.182822 5.304400 5.482263 4.611944 3.266902 28 H 2.607621 4.001965 4.806572 4.574191 3.425322 21 22 23 24 25 21 H 0.000000 22 H 2.477197 0.000000 23 H 4.301448 2.487276 0.000000 24 H 4.963156 4.302302 2.487259 0.000000 25 H 4.296115 4.960728 4.300312 2.477673 0.000000 26 O 2.960664 5.068264 6.052589 5.518717 3.675916 27 H 2.838602 5.187284 6.522021 6.252922 4.496179 28 H 3.778714 5.533555 5.873169 4.675099 2.347863 26 27 28 26 O 0.000000 27 H 0.979143 0.000000 28 H 2.046930 2.701902 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 0.678967 1.241310 0.933425 2 6 0 -0.606455 1.381575 0.084647 3 6 0 -1.642477 0.315144 0.044624 4 6 0 -1.554804 -0.862668 0.803279 5 6 0 -2.569328 -1.816166 0.739389 6 6 0 -3.679690 -1.603496 -0.079942 7 6 0 -3.775884 -0.432984 -0.838676 8 6 0 -2.764941 0.519904 -0.776168 9 1 0 -2.821185 1.436384 -1.353944 10 1 0 -4.639586 -0.266364 -1.476306 11 1 0 -4.469355 -2.348629 -0.127448 12 1 0 -2.492308 -2.725741 1.328258 13 1 0 -0.693201 -1.045824 1.435053 14 8 0 -0.732403 2.415226 -0.565319 15 6 0 1.619837 0.208500 0.316010 16 6 0 2.107866 -0.862264 1.070446 17 6 0 2.996391 -1.782241 0.509249 18 6 0 3.407741 -1.635060 -0.815408 19 6 0 2.932029 -0.561564 -1.573574 20 6 0 2.046073 0.354947 -1.010816 21 1 0 1.684965 1.194335 -1.599453 22 1 0 3.253094 -0.438810 -2.604598 23 1 0 4.099545 -2.348743 -1.254704 24 1 0 3.371900 -2.606663 1.109713 25 1 0 1.803302 -0.970090 2.109707 26 8 0 1.294568 2.505475 1.026196 27 1 0 0.830225 3.057523 0.364118 28 1 0 0.403327 0.907399 1.943675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8331014 0.3720888 0.3068900 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.2769253130 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72966/Gau-8256.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) = -691.154828104 A.U. after 1 cycles NFock= 1 Conv=0.85D-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= 1.96D+02 5.90D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 3.38D+01 7.77D-01. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 3.05D-01 6.71D-02. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 8.72D-04 2.98D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.20D-06 1.02D-04. 72 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 1.02D-09 2.57D-06. 11 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 7.43D-13 6.36D-08. 3 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 6.84D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 87 vectors. Isotropic polarizability for W= 0.000000 142.32 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 -- -19.15755 -19.13341 -10.28741 -10.24738 -10.21240 Alpha occ. eigenvalues -- -10.21140 -10.21101 -10.20664 -10.20596 -10.20522 Alpha occ. eigenvalues -- -10.19963 -10.19398 -10.19339 -10.19270 -10.19219 Alpha occ. eigenvalues -- -10.19087 -1.06257 -1.00653 -0.87095 -0.85629 Alpha occ. eigenvalues -- -0.78456 -0.76310 -0.75978 -0.74669 -0.69756 Alpha occ. eigenvalues -- -0.63861 -0.61952 -0.60935 -0.59149 -0.56194 Alpha occ. eigenvalues -- -0.53609 -0.51983 -0.50149 -0.47798 -0.46955 Alpha occ. eigenvalues -- -0.46238 -0.45136 -0.44498 -0.43633 -0.43402 Alpha occ. eigenvalues -- -0.42243 -0.40998 -0.40086 -0.37500 -0.36885 Alpha occ. eigenvalues -- -0.36468 -0.35846 -0.35363 -0.34529 -0.33495 Alpha occ. eigenvalues -- -0.28449 -0.27097 -0.26614 -0.26132 -0.25172 Alpha occ. eigenvalues -- -0.24170 Alpha virt. eigenvalues -- -0.06951 -0.01622 -0.00609 -0.00266 0.03237 Alpha virt. eigenvalues -- 0.08115 0.09442 0.11185 0.12055 0.13929 Alpha virt. eigenvalues -- 0.14858 0.15084 0.15716 0.15912 0.16399 Alpha virt. eigenvalues -- 0.17875 0.18361 0.19405 0.19756 0.22684 Alpha virt. eigenvalues -- 0.24739 0.25852 0.26412 0.29141 0.29424 Alpha virt. eigenvalues -- 0.30331 0.31009 0.32747 0.33159 0.34570 Alpha virt. eigenvalues -- 0.36840 0.39363 0.45875 0.48256 0.49558 Alpha virt. eigenvalues -- 0.51960 0.52354 0.52709 0.53530 0.54054 Alpha virt. eigenvalues -- 0.54560 0.55282 0.56231 0.56675 0.57642 Alpha virt. eigenvalues -- 0.58078 0.59154 0.59406 0.59794 0.60095 Alpha virt. eigenvalues -- 0.60447 0.60841 0.61486 0.62487 0.62953 Alpha virt. eigenvalues -- 0.63561 0.64469 0.66680 0.66733 0.67890 Alpha virt. eigenvalues -- 0.69341 0.72700 0.75679 0.76658 0.78512 Alpha virt. eigenvalues -- 0.80067 0.80781 0.81620 0.82385 0.82692 Alpha virt. eigenvalues -- 0.83334 0.83889 0.84432 0.85436 0.86583 Alpha virt. eigenvalues -- 0.87981 0.89735 0.90700 0.91831 0.93424 Alpha virt. eigenvalues -- 0.93667 0.94704 0.96314 0.96963 0.99730 Alpha virt. eigenvalues -- 1.02032 1.02336 1.04709 1.05828 1.06745 Alpha virt. eigenvalues -- 1.08824 1.09868 1.12023 1.13435 1.14829 Alpha virt. eigenvalues -- 1.16253 1.17071 1.18431 1.19842 1.22541 Alpha virt. eigenvalues -- 1.24418 1.26732 1.29432 1.31193 1.34073 Alpha virt. eigenvalues -- 1.37627 1.39130 1.41472 1.41575 1.43087 Alpha virt. eigenvalues -- 1.43972 1.45084 1.46364 1.47301 1.47963 Alpha virt. eigenvalues -- 1.48234 1.49333 1.50007 1.51217 1.54019 Alpha virt. eigenvalues -- 1.58864 1.62896 1.69677 1.72057 1.74956 Alpha virt. eigenvalues -- 1.75321 1.77210 1.78394 1.79877 1.81641 Alpha virt. eigenvalues -- 1.84024 1.87030 1.88047 1.89618 1.89910 Alpha virt. eigenvalues -- 1.91015 1.93808 1.94542 1.96810 1.97745 Alpha virt. eigenvalues -- 1.98410 2.01427 2.04186 2.05225 2.06732 Alpha virt. eigenvalues -- 2.07006 2.12182 2.12714 2.13237 2.13897 Alpha virt. eigenvalues -- 2.14932 2.15644 2.16850 2.18465 2.21901 Alpha virt. eigenvalues -- 2.26267 2.26982 2.28595 2.29390 2.30877 Alpha virt. eigenvalues -- 2.31961 2.33252 2.37069 2.39667 2.43408 Alpha virt. eigenvalues -- 2.48196 2.53374 2.54948 2.57020 2.58791 Alpha virt. eigenvalues -- 2.59328 2.60234 2.61398 2.64847 2.66134 Alpha virt. eigenvalues -- 2.67238 2.72159 2.73266 2.73779 2.74416 Alpha virt. eigenvalues -- 2.74975 2.76338 2.79161 2.85550 2.89964 Alpha virt. eigenvalues -- 2.94199 2.98084 3.00344 3.07030 3.15973 Alpha virt. eigenvalues -- 3.40514 3.41017 3.85648 4.04213 4.07256 Alpha virt. eigenvalues -- 4.09131 4.10276 4.11810 4.14106 4.17483 Alpha virt. eigenvalues -- 4.30287 4.32554 4.35048 4.37761 4.42919 Alpha virt. eigenvalues -- 4.57539 4.70296 4.71970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144102 0.259609 -0.092022 -0.005756 -0.000084 -0.000013 2 C 0.259609 4.797140 0.263977 -0.042824 0.006120 0.000227 3 C -0.092022 0.263977 4.953424 0.507603 -0.008069 -0.035512 4 C -0.005756 -0.042824 0.507603 5.022351 0.515617 -0.034655 5 C -0.000084 0.006120 -0.008069 0.515617 4.869121 0.544867 6 C -0.000013 0.000227 -0.035512 -0.034655 0.544867 4.852300 7 C -0.000071 0.006232 -0.019317 -0.041824 -0.025820 0.535000 8 C 0.008837 -0.030699 0.484165 -0.075032 -0.042902 -0.030867 9 H 0.000596 -0.012201 -0.041831 0.006102 0.000214 0.004374 10 H 0.000001 -0.000154 0.003386 0.000755 0.004497 -0.042832 11 H 0.000000 0.000006 0.000597 0.004871 -0.041981 0.360266 12 H 0.000010 -0.000146 0.003251 -0.038058 0.359929 -0.042056 13 H 0.004773 -0.012190 -0.039824 0.346145 -0.043421 0.004756 14 O -0.075418 0.497137 -0.083596 0.003877 -0.000064 -0.000010 15 C 0.263461 -0.019366 0.008167 -0.001669 -0.000024 0.000002 16 C -0.042557 0.000572 0.001093 -0.003479 0.000016 0.000002 17 C 0.006026 -0.000174 -0.000044 -0.000050 0.000001 0.000000 18 C 0.000203 0.000019 0.000006 0.000012 0.000000 0.000000 19 C 0.006020 0.000188 -0.000090 -0.000003 0.000001 0.000000 20 C -0.039939 -0.007277 -0.000493 -0.000174 0.000011 0.000001 21 H -0.008960 0.003186 0.000175 -0.000046 0.000001 0.000000 22 H -0.000154 -0.000006 -0.000001 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000145 0.000000 0.000000 -0.000002 0.000000 0.000000 25 H -0.010180 0.000219 0.000046 -0.000888 -0.000008 0.000000 26 O 0.283050 -0.020473 0.003790 -0.000024 -0.000001 0.000000 27 H -0.049328 -0.014696 0.002909 -0.000056 0.000001 0.000000 28 H 0.362959 -0.040233 -0.004132 0.001446 0.000164 0.000000 7 8 9 10 11 12 1 C -0.000071 0.008837 0.000596 0.000001 0.000000 0.000010 2 C 0.006232 -0.030699 -0.012201 -0.000154 0.000006 -0.000146 3 C -0.019317 0.484165 -0.041831 0.003386 0.000597 0.003251 4 C -0.041824 -0.075032 0.006102 0.000755 0.004871 -0.038058 5 C -0.025820 -0.042902 0.000214 0.004497 -0.041981 0.359929 6 C 0.535000 -0.030867 0.004374 -0.042832 0.360266 -0.042056 7 C 4.897374 0.499316 -0.042940 0.361460 -0.042391 0.004443 8 C 0.499316 5.013344 0.356008 -0.039254 0.004451 0.000792 9 H -0.042940 0.356008 0.551846 -0.004662 -0.000152 0.000016 10 H 0.361460 -0.039254 -0.004662 0.580081 -0.005314 -0.000172 11 H -0.042391 0.004451 -0.000152 -0.005314 0.583136 -0.005316 12 H 0.004443 0.000792 0.000016 -0.000172 -0.005316 0.581575 13 H 0.000236 0.006001 -0.000141 0.000016 -0.000169 -0.005227 14 O 0.000902 -0.001134 0.016041 0.000002 0.000000 0.000000 15 C -0.000005 -0.000141 -0.000003 0.000000 0.000000 -0.000002 16 C -0.000002 0.000017 0.000001 0.000000 0.000000 -0.000006 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 -0.000005 0.000000 0.000000 0.000000 0.000000 20 C 0.000001 -0.000139 -0.000014 0.000000 0.000000 0.000000 21 H 0.000000 -0.000004 0.000005 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 0.000001 0.000000 0.000000 0.000000 -0.000002 26 O 0.000000 -0.000020 0.000005 0.000000 0.000000 0.000000 27 H -0.000001 -0.000128 -0.000048 0.000000 0.000000 0.000000 28 H -0.000002 -0.000371 -0.000023 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.004773 -0.075418 0.263461 -0.042557 0.006026 0.000203 2 C -0.012190 0.497137 -0.019366 0.000572 -0.000174 0.000019 3 C -0.039824 -0.083596 0.008167 0.001093 -0.000044 0.000006 4 C 0.346145 0.003877 -0.001669 -0.003479 -0.000050 0.000012 5 C -0.043421 -0.000064 -0.000024 0.000016 0.000001 0.000000 6 C 0.004756 -0.000010 0.000002 0.000002 0.000000 0.000000 7 C 0.000236 0.000902 -0.000005 -0.000002 0.000000 0.000000 8 C 0.006001 -0.001134 -0.000141 0.000017 0.000000 0.000000 9 H -0.000141 0.016041 -0.000003 0.000001 0.000000 0.000000 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000169 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005227 0.000000 -0.000002 -0.000006 0.000000 0.000000 13 H 0.582705 0.000034 0.000929 0.006965 -0.000038 -0.000016 14 O 0.000034 8.107717 -0.008229 -0.000097 0.000001 0.000000 15 C 0.000929 -0.008229 4.821019 0.550048 -0.016661 -0.036813 16 C 0.006965 -0.000097 0.550048 4.994739 0.516628 -0.033220 17 C -0.000038 0.000001 -0.016661 0.516628 4.867688 0.550410 18 C -0.000016 0.000000 -0.036813 -0.033220 0.550410 4.854582 19 C -0.000037 0.000075 -0.020680 -0.045375 -0.026008 0.544930 20 C -0.000054 0.001858 0.493187 -0.061206 -0.043319 -0.034929 21 H -0.000005 0.004429 -0.046503 0.005633 0.000423 0.004503 22 H 0.000000 0.000000 0.003561 0.000810 0.004625 -0.042841 23 H 0.000000 0.000000 0.000675 0.004745 -0.043216 0.359320 24 H 0.000005 0.000000 0.004034 -0.040059 0.357516 -0.043224 25 H 0.002316 -0.000001 -0.043389 0.351457 -0.044585 0.004667 26 O 0.000043 -0.024486 -0.070625 -0.000513 -0.000027 -0.000010 27 H -0.000016 0.051551 0.000764 -0.000230 0.000010 0.000000 28 H 0.001535 0.002922 -0.067625 -0.012032 0.000353 -0.000048 19 20 21 22 23 24 1 C 0.006020 -0.039939 -0.008960 -0.000154 0.000007 -0.000145 2 C 0.000188 -0.007277 0.003186 -0.000006 0.000000 0.000000 3 C -0.000090 -0.000493 0.000175 -0.000001 0.000000 0.000000 4 C -0.000003 -0.000174 -0.000046 0.000000 0.000000 -0.000002 5 C 0.000001 0.000011 0.000001 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.000005 -0.000139 -0.000004 0.000000 0.000000 0.000000 9 H 0.000000 -0.000014 0.000005 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 -0.000037 -0.000054 -0.000005 0.000000 0.000000 0.000005 14 O 0.000075 0.001858 0.004429 0.000000 0.000000 0.000000 15 C -0.020680 0.493187 -0.046503 0.003561 0.000675 0.004034 16 C -0.045375 -0.061206 0.005633 0.000810 0.004745 -0.040059 17 C -0.026008 -0.043319 0.000423 0.004625 -0.043216 0.357516 18 C 0.544930 -0.034929 0.004503 -0.042841 0.359320 -0.043224 19 C 4.864901 0.521975 -0.039599 0.358845 -0.042799 0.004625 20 C 0.521975 5.004362 0.351978 -0.040333 0.004753 0.000728 21 H -0.039599 0.351978 0.583664 -0.005091 -0.000174 0.000017 22 H 0.358845 -0.040333 -0.005091 0.592343 -0.005500 -0.000183 23 H -0.042799 0.004753 -0.000174 -0.005500 0.596065 -0.005610 24 H 0.004625 0.000728 0.000017 -0.000183 -0.005610 0.596332 25 H 0.000385 0.006076 -0.000169 0.000017 -0.000180 -0.005520 26 O 0.000409 0.006579 0.002538 0.000001 0.000000 0.000001 27 H 0.000036 0.001646 0.000415 -0.000001 0.000000 0.000000 28 H -0.000034 0.009351 0.000267 0.000003 0.000000 -0.000001 25 26 27 28 1 C -0.010180 0.283050 -0.049328 0.362959 2 C 0.000219 -0.020473 -0.014696 -0.040233 3 C 0.000046 0.003790 0.002909 -0.004132 4 C -0.000888 -0.000024 -0.000056 0.001446 5 C -0.000008 -0.000001 0.000001 0.000164 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 -0.000001 -0.000002 8 C 0.000001 -0.000020 -0.000128 -0.000371 9 H 0.000000 0.000005 -0.000048 -0.000023 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 -0.000004 13 H 0.002316 0.000043 -0.000016 0.001535 14 O -0.000001 -0.024486 0.051551 0.002922 15 C -0.043389 -0.070625 0.000764 -0.067625 16 C 0.351457 -0.000513 -0.000230 -0.012032 17 C -0.044585 -0.000027 0.000010 0.000353 18 C 0.004667 -0.000010 0.000000 -0.000048 19 C 0.000385 0.000409 0.000036 -0.000034 20 C 0.006076 0.006579 0.001646 0.009351 21 H -0.000169 0.002538 0.000415 0.000267 22 H 0.000017 0.000001 -0.000001 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005520 0.000001 0.000000 -0.000001 25 H 0.605241 0.000095 -0.000008 0.006935 26 O 0.000095 8.271701 0.226663 -0.048521 27 H -0.000008 0.226663 0.363709 0.006550 28 H 0.006935 -0.048521 0.006550 0.644326 Mulliken charges: 1 1 C -0.015026 2 C 0.365808 3 C 0.092343 4 C -0.164240 5 C -0.138186 6 C -0.115851 7 C -0.132591 8 C -0.152237 9 H 0.166806 10 H 0.142189 11 H 0.141996 12 H 0.140974 13 H 0.144682 14 O -0.493512 15 C 0.185888 16 C -0.193950 17 C -0.129558 18 C -0.127551 19 C -0.127759 20 C -0.174630 21 H 0.143319 22 H 0.133904 23 H 0.131915 24 H 0.131488 25 H 0.127476 26 O -0.630173 27 H 0.410258 28 H 0.136216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121190 2 C 0.365808 3 C 0.092343 4 C -0.019558 5 C 0.002788 6 C 0.026145 7 C 0.009598 8 C 0.014570 14 O -0.493512 15 C 0.185888 16 C -0.066473 17 C 0.001930 18 C 0.004365 19 C 0.006145 20 C -0.031312 26 O -0.219915 APT charges: 1 1 C 0.393499 2 C 0.934034 3 C -0.292047 4 C 0.014310 5 C -0.073211 6 C 0.042879 7 C -0.054316 8 C 0.028339 9 H 0.072343 10 H 0.017845 11 H 0.021668 12 H 0.022098 13 H 0.051841 14 O -0.745625 15 C -0.044553 16 C -0.053303 17 C -0.005553 18 C -0.022765 19 C 0.015922 20 C -0.074534 21 H 0.045085 22 H 0.011426 23 H 0.014528 24 H 0.012196 25 H 0.021442 26 O -0.655348 27 H 0.347011 28 H -0.045212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348287 2 C 0.934034 3 C -0.292047 4 C 0.066150 5 C -0.051113 6 C 0.064548 7 C -0.036471 8 C 0.100683 14 O -0.745625 15 C -0.044553 16 C -0.031861 17 C 0.006643 18 C -0.008237 19 C 0.027348 20 C -0.029449 26 O -0.308338 Electronic spatial extent (au): = 3726.7145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8406 Y= -3.4739 Z= -0.2551 Tot= 3.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.7357 YY= -93.4592 ZZ= -88.4231 XY= -1.8828 XZ= -2.0514 YZ= -4.8229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1370 YY= -4.5866 ZZ= 0.4496 XY= -1.8828 XZ= -2.0514 YZ= -4.8229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7707 YYY= -3.4748 ZZZ= -1.7755 XYY= -3.6135 XXY= -30.5248 XXZ= -27.2706 XZZ= 6.8138 YZZ= -0.8446 YYZ= 1.6557 XYZ= -4.5119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3143.8421 YYYY= -1169.9181 ZZZZ= -514.1757 XXXY= -3.9896 XXXZ= 39.8695 YYYX= 13.0850 YYYZ= -25.8244 ZZZX= -6.2254 ZZZY= -11.8399 XXYY= -685.4326 XXZZ= -607.1375 YYZZ= -296.5348 XXYZ= -12.0388 YYXZ= -25.3269 ZZXY= -17.7296 N-N= 1.008276925313D+03 E-N=-3.623041098146D+03 KE= 6.846454724699D+02 Exact polarizability: 162.127 -3.837 147.722 4.627 -21.022 117.104 Approx polarizability: 222.175 -7.870 261.321 12.283 -52.198 210.835 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8308 -0.0005 0.0003 0.0005 4.0354 7.6115 Low frequencies --- 27.7453 34.1030 53.0067 Diagonal vibrational polarizability: 27.3593333 16.5576329 11.0528521 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 -- 27.4699 34.0546 53.0027 Red. masses -- 3.8056 5.2397 4.2700 Frc consts -- 0.0017 0.0036 0.0071 IR Inten -- 0.0318 0.2068 0.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.02 -0.07 -0.03 0.02 0.07 -0.04 2 6 0.01 0.01 0.03 0.01 -0.08 -0.08 -0.01 0.04 -0.01 3 6 0.02 0.00 0.03 -0.04 -0.04 -0.03 0.02 0.01 0.00 4 6 -0.06 0.08 0.17 -0.06 -0.03 -0.02 0.11 -0.04 -0.09 5 6 -0.05 0.07 0.17 -0.12 0.03 0.06 0.15 -0.08 -0.09 6 6 0.04 -0.03 0.02 -0.16 0.08 0.12 0.08 -0.06 0.01 7 6 0.12 -0.12 -0.13 -0.14 0.07 0.11 -0.02 0.00 0.11 8 6 0.11 -0.10 -0.12 -0.08 0.01 0.03 -0.05 0.03 0.10 9 1 0.17 -0.16 -0.22 -0.06 0.01 0.02 -0.13 0.07 0.17 10 1 0.20 -0.19 -0.25 -0.17 0.11 0.16 -0.08 0.01 0.19 11 1 0.05 -0.04 0.01 -0.21 0.13 0.19 0.10 -0.09 0.01 12 1 -0.11 0.14 0.28 -0.14 0.03 0.06 0.23 -0.12 -0.17 13 1 -0.14 0.16 0.30 -0.04 -0.07 -0.07 0.16 -0.06 -0.16 14 8 0.01 0.00 0.01 0.06 -0.12 -0.15 -0.08 0.06 0.03 15 6 0.00 0.02 0.00 0.03 -0.02 -0.02 0.00 0.03 0.00 16 6 -0.11 -0.07 -0.07 -0.04 -0.08 -0.06 -0.16 -0.06 -0.02 17 6 -0.14 -0.08 -0.10 0.03 -0.02 -0.05 -0.21 -0.12 0.00 18 6 -0.07 0.00 -0.07 0.18 0.10 0.01 -0.08 -0.08 0.05 19 6 0.03 0.09 0.00 0.24 0.16 0.05 0.10 0.02 0.07 20 6 0.06 0.10 0.03 0.17 0.09 0.04 0.14 0.07 0.05 21 1 0.14 0.17 0.08 0.22 0.14 0.07 0.27 0.15 0.07 22 1 0.09 0.16 0.02 0.35 0.25 0.10 0.21 0.06 0.11 23 1 -0.09 -0.01 -0.10 0.23 0.14 0.03 -0.12 -0.12 0.06 24 1 -0.21 -0.16 -0.15 -0.02 -0.07 -0.08 -0.35 -0.19 -0.02 25 1 -0.16 -0.14 -0.09 -0.14 -0.17 -0.10 -0.26 -0.09 -0.05 26 8 0.01 0.02 0.01 -0.07 -0.05 0.03 0.03 0.07 -0.14 27 1 0.00 0.02 0.01 0.00 -0.07 -0.04 -0.08 0.07 -0.06 28 1 0.03 0.02 0.03 -0.05 -0.09 -0.05 0.03 0.12 -0.02 4 5 6 A A A Frequencies -- 92.1683 150.5890 156.1048 Red. masses -- 8.2261 4.8928 5.3034 Frc consts -- 0.0412 0.0654 0.0761 IR Inten -- 0.2827 0.2199 0.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.11 -0.03 -0.02 0.01 -0.10 -0.08 -0.05 2 6 -0.10 0.04 0.09 -0.03 0.05 0.03 -0.03 0.10 -0.11 3 6 -0.07 0.02 0.04 -0.12 0.14 0.17 0.00 0.08 -0.16 4 6 -0.11 0.03 0.07 -0.07 0.13 0.14 0.12 0.13 -0.09 5 6 -0.12 0.04 0.04 0.08 -0.01 -0.04 0.16 0.08 0.08 6 6 -0.06 0.01 -0.04 0.14 -0.11 -0.14 0.08 -0.01 0.16 7 6 -0.02 -0.01 -0.08 0.01 -0.03 -0.01 -0.01 -0.09 0.05 8 6 -0.03 0.00 -0.03 -0.12 0.10 0.15 -0.05 -0.03 -0.11 9 1 -0.01 -0.01 -0.04 -0.17 0.12 0.19 -0.14 -0.07 -0.17 10 1 0.03 -0.03 -0.15 0.04 -0.09 -0.05 -0.07 -0.18 0.11 11 1 -0.06 0.01 -0.08 0.27 -0.24 -0.32 0.09 -0.03 0.30 12 1 -0.16 0.06 0.07 0.15 -0.05 -0.11 0.25 0.14 0.15 13 1 -0.15 0.06 0.13 -0.09 0.18 0.19 0.16 0.21 -0.15 14 8 -0.26 0.17 0.33 0.12 -0.05 -0.16 0.00 0.18 0.02 15 6 -0.02 -0.09 -0.10 -0.11 -0.08 -0.02 -0.10 -0.07 -0.07 16 6 0.00 -0.05 -0.04 -0.08 -0.08 -0.03 -0.09 -0.05 -0.05 17 6 0.13 0.02 0.05 0.02 0.01 -0.01 -0.01 -0.01 0.01 18 6 0.24 0.03 0.08 0.09 0.08 0.02 0.07 0.01 0.04 19 6 0.19 -0.03 0.02 0.01 0.04 0.01 0.04 -0.03 0.00 20 6 0.07 -0.09 -0.07 -0.09 -0.05 -0.01 -0.05 -0.07 -0.06 21 1 0.07 -0.11 -0.10 -0.13 -0.06 -0.01 -0.06 -0.10 -0.09 22 1 0.27 -0.02 0.05 0.05 0.09 0.03 0.09 -0.02 0.02 23 1 0.35 0.10 0.16 0.19 0.16 0.05 0.15 0.06 0.09 24 1 0.16 0.06 0.10 0.06 0.02 -0.01 -0.01 0.01 0.04 25 1 -0.05 -0.04 -0.06 -0.11 -0.12 -0.04 -0.14 -0.06 -0.06 26 8 0.14 -0.08 -0.25 0.08 -0.07 -0.04 -0.03 -0.13 0.22 27 1 -0.12 0.00 -0.01 0.23 -0.10 -0.17 0.09 0.00 0.24 28 1 0.11 0.01 -0.07 -0.01 0.03 0.03 -0.20 -0.19 -0.11 7 8 9 A A A Frequencies -- 191.7322 248.4309 310.9043 Red. masses -- 5.4813 4.5967 6.2295 Frc consts -- 0.1187 0.1671 0.3548 IR Inten -- 3.7616 6.1757 4.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.01 0.04 -0.02 -0.07 0.00 0.01 2 6 0.03 -0.02 -0.01 0.04 -0.02 0.06 -0.03 -0.04 -0.01 3 6 0.09 -0.06 -0.10 0.12 -0.09 0.08 0.05 0.01 0.03 4 6 0.09 -0.06 -0.10 0.05 -0.13 0.04 0.09 0.05 0.05 5 6 0.02 0.00 0.00 -0.03 -0.05 -0.01 0.10 0.08 0.02 6 6 -0.03 0.07 0.09 -0.01 0.07 0.00 0.13 0.12 -0.02 7 6 0.02 0.02 0.02 0.09 0.09 0.01 0.10 0.13 0.00 8 6 0.09 -0.04 -0.09 0.17 -0.01 0.06 0.09 0.11 0.02 9 1 0.11 -0.06 -0.11 0.26 0.01 0.09 0.15 0.13 0.06 10 1 -0.01 0.05 0.06 0.12 0.18 0.01 0.09 0.12 0.00 11 1 -0.11 0.14 0.20 -0.08 0.14 -0.02 0.13 0.12 -0.05 12 1 0.00 0.02 0.02 -0.11 -0.08 -0.05 0.04 0.06 0.00 13 1 0.11 -0.09 -0.14 0.02 -0.21 0.06 0.09 0.08 0.06 14 8 0.04 -0.01 0.00 -0.01 -0.06 -0.01 -0.12 -0.04 0.00 15 6 -0.14 -0.11 0.14 -0.11 0.03 -0.17 0.00 -0.09 0.09 16 6 -0.09 -0.12 0.07 -0.21 0.04 -0.11 0.03 -0.18 -0.01 17 6 0.01 0.02 -0.02 -0.12 0.06 0.05 0.08 -0.12 -0.07 18 6 0.01 0.18 0.00 0.08 0.08 0.11 0.13 -0.02 -0.05 19 6 -0.13 0.16 0.06 0.03 -0.04 -0.02 0.00 -0.05 0.00 20 6 -0.21 0.01 0.13 -0.11 -0.06 -0.18 -0.05 -0.12 0.07 21 1 -0.29 0.04 0.22 -0.12 -0.13 -0.28 -0.10 -0.14 0.07 22 1 -0.15 0.26 0.06 0.12 -0.09 0.00 -0.06 0.02 -0.01 23 1 0.11 0.30 -0.04 0.23 0.14 0.24 0.20 0.06 -0.07 24 1 0.11 0.01 -0.09 -0.15 0.10 0.12 0.10 -0.13 -0.11 25 1 -0.06 -0.22 0.06 -0.31 0.10 -0.13 0.04 -0.30 -0.02 26 8 0.17 -0.07 -0.22 -0.01 0.04 0.09 -0.37 0.13 -0.08 27 1 0.02 -0.05 -0.10 0.09 0.04 0.03 -0.43 -0.07 -0.21 28 1 -0.06 0.20 0.12 0.09 -0.06 -0.03 -0.08 0.04 0.02 10 11 12 A A A Frequencies -- 363.0339 395.8685 412.6730 Red. masses -- 5.3334 6.2297 2.9504 Frc consts -- 0.4141 0.5752 0.2960 IR Inten -- 4.7876 22.1645 0.0781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 -0.12 -0.02 -0.17 0.05 -0.01 0.00 0.01 2 6 -0.04 -0.05 -0.12 0.01 -0.15 0.13 -0.02 0.02 0.02 3 6 0.06 -0.05 0.04 -0.06 0.03 -0.04 -0.01 0.01 0.01 4 6 0.07 -0.01 0.09 0.02 0.06 -0.03 -0.09 0.09 0.14 5 6 0.04 0.04 0.05 0.07 0.03 0.01 0.10 -0.09 -0.16 6 6 0.11 0.08 -0.05 0.06 0.03 0.04 -0.01 0.01 0.02 7 6 0.09 0.11 0.00 0.00 0.01 -0.01 -0.09 0.09 0.14 8 6 0.09 0.08 0.08 -0.03 0.05 -0.07 0.10 -0.10 -0.16 9 1 0.16 0.12 0.15 -0.04 0.04 -0.08 0.23 -0.21 -0.36 10 1 0.10 0.13 0.00 -0.03 -0.06 0.01 -0.19 0.18 0.30 11 1 0.12 0.07 -0.13 0.07 0.02 0.07 -0.02 0.03 0.04 12 1 -0.05 0.03 0.04 0.10 0.03 0.01 0.20 -0.19 -0.33 13 1 0.05 -0.02 0.11 0.05 0.14 -0.05 -0.21 0.20 0.34 14 8 -0.20 -0.05 -0.08 0.30 -0.07 0.20 -0.02 0.00 -0.01 15 6 -0.05 -0.04 -0.03 -0.03 0.01 -0.11 -0.01 0.00 0.00 16 6 0.04 0.09 0.06 -0.05 0.11 -0.02 -0.03 -0.03 -0.02 17 6 0.02 0.08 0.06 -0.04 0.09 0.07 0.05 0.03 0.01 18 6 -0.16 -0.02 -0.01 -0.10 0.02 0.05 0.00 -0.01 -0.01 19 6 0.00 0.07 0.02 0.00 0.02 -0.01 -0.03 -0.03 -0.01 20 6 0.07 0.11 0.03 0.03 0.09 -0.09 0.05 0.03 0.02 21 1 0.14 0.19 0.10 0.10 0.13 -0.07 0.11 0.07 0.04 22 1 0.04 0.07 0.03 0.07 -0.05 0.00 -0.07 -0.06 -0.03 23 1 -0.30 -0.13 -0.06 -0.13 -0.04 0.08 -0.01 -0.02 -0.01 24 1 0.08 0.11 0.06 -0.02 0.14 0.12 0.10 0.07 0.04 25 1 0.07 0.17 0.08 -0.08 0.22 -0.02 -0.07 -0.06 -0.03 26 8 0.04 -0.26 -0.02 -0.19 -0.11 -0.20 0.01 -0.01 0.00 27 1 -0.12 0.00 0.31 -0.46 -0.27 -0.15 0.04 -0.01 -0.02 28 1 -0.27 -0.19 -0.17 0.18 -0.19 0.10 0.01 0.00 0.01 13 14 15 A A A Frequencies -- 416.2444 431.8328 483.3288 Red. masses -- 2.9250 3.0979 2.8159 Frc consts -- 0.2986 0.3404 0.3876 IR Inten -- 1.2679 7.0063 19.3905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 -0.07 0.01 -0.06 2 6 -0.03 0.01 0.04 -0.11 0.06 0.13 0.02 0.09 -0.06 3 6 -0.03 0.02 0.03 -0.11 0.09 0.16 0.09 -0.03 0.00 4 6 0.00 0.02 0.02 0.07 -0.04 -0.08 -0.02 -0.07 0.03 5 6 0.04 -0.02 -0.05 0.05 -0.02 -0.05 -0.07 -0.04 0.01 6 6 -0.01 0.03 0.03 -0.06 0.10 0.13 -0.04 -0.06 -0.04 7 6 -0.01 0.02 0.01 0.07 -0.05 -0.12 0.02 -0.01 0.05 8 6 0.03 -0.02 -0.06 0.02 0.00 -0.03 0.06 -0.05 0.07 9 1 0.08 -0.06 -0.12 0.09 -0.05 -0.11 0.04 -0.03 0.10 10 1 -0.02 0.02 0.02 0.16 -0.15 -0.26 0.03 0.09 0.06 11 1 -0.03 0.05 0.07 -0.15 0.19 0.29 -0.05 -0.04 -0.09 12 1 0.07 -0.06 -0.11 0.09 -0.07 -0.14 -0.10 -0.03 0.04 13 1 0.00 0.04 0.03 0.18 -0.12 -0.25 -0.07 -0.14 0.09 14 8 -0.02 -0.02 0.00 -0.04 -0.04 -0.06 0.11 0.17 0.03 15 6 -0.02 -0.01 -0.01 -0.06 -0.02 -0.02 -0.10 -0.07 -0.02 16 6 0.17 0.12 0.06 -0.01 -0.01 -0.03 0.01 -0.01 0.01 17 6 -0.13 -0.10 -0.05 0.07 0.04 0.01 0.05 0.03 0.01 18 6 -0.02 -0.02 -0.01 -0.02 -0.06 -0.03 -0.06 -0.05 -0.04 19 6 0.17 0.12 0.06 0.01 -0.03 0.00 0.04 0.03 0.02 20 6 -0.13 -0.10 -0.05 0.08 0.03 0.02 0.02 0.00 0.03 21 1 -0.29 -0.22 -0.13 0.17 0.08 0.03 0.08 0.04 0.05 22 1 0.35 0.25 0.14 -0.01 -0.03 -0.01 0.10 0.10 0.04 23 1 -0.06 -0.05 -0.03 -0.06 -0.09 -0.04 -0.12 -0.09 -0.07 24 1 -0.29 -0.22 -0.12 0.14 0.10 0.06 0.14 0.09 0.03 25 1 0.36 0.26 0.13 -0.01 -0.03 -0.03 0.07 0.02 0.03 26 8 0.00 -0.02 0.00 0.01 -0.01 0.01 -0.10 0.00 -0.02 27 1 0.15 -0.08 -0.16 0.37 -0.16 -0.36 0.47 -0.24 -0.62 28 1 0.02 0.00 0.02 0.06 0.03 0.07 -0.12 0.05 -0.07 16 17 18 A A A Frequencies -- 492.2151 531.3651 607.1407 Red. masses -- 1.6423 3.7083 4.8074 Frc consts -- 0.2344 0.6169 1.0441 IR Inten -- 44.4164 19.2819 35.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.05 -0.10 -0.15 -0.21 0.01 0.13 2 6 0.01 0.06 -0.03 0.05 -0.01 -0.12 -0.14 0.08 0.06 3 6 -0.01 0.04 0.09 -0.04 0.06 0.12 0.02 -0.06 -0.03 4 6 -0.01 -0.04 0.01 -0.01 -0.01 0.03 0.04 -0.06 0.01 5 6 -0.01 -0.05 -0.04 0.02 -0.05 -0.05 -0.02 0.00 0.05 6 6 -0.06 0.00 0.04 -0.06 0.03 0.06 0.04 0.00 -0.05 7 6 0.03 -0.03 -0.01 0.04 -0.03 -0.03 -0.01 0.04 0.02 8 6 0.03 -0.03 0.03 0.02 -0.01 0.03 0.03 -0.02 -0.01 9 1 0.06 -0.07 -0.03 0.09 -0.07 -0.07 0.03 0.04 0.09 10 1 0.09 -0.03 -0.09 0.12 -0.07 -0.15 -0.07 0.10 0.11 11 1 -0.10 0.04 0.06 -0.08 0.06 0.08 0.03 0.01 -0.05 12 1 0.02 -0.09 -0.10 0.08 -0.11 -0.17 -0.12 0.03 0.12 13 1 0.00 -0.11 -0.02 0.02 -0.09 -0.04 0.00 -0.03 0.07 14 8 0.08 0.08 -0.04 0.00 0.08 0.02 0.06 0.06 -0.04 15 6 -0.03 -0.01 0.00 0.23 0.06 0.05 0.01 0.21 0.08 16 6 0.02 0.00 0.00 0.01 -0.01 0.08 0.06 0.14 -0.10 17 6 0.01 -0.01 -0.01 -0.10 -0.06 0.02 -0.08 -0.02 -0.12 18 6 0.01 -0.02 -0.02 0.04 0.17 0.08 0.22 -0.04 -0.01 19 6 0.02 0.00 0.01 -0.11 0.00 -0.06 -0.06 -0.13 0.04 20 6 -0.01 -0.02 0.01 0.00 0.04 -0.01 0.07 0.03 0.07 21 1 0.01 0.00 0.02 -0.22 -0.05 0.00 -0.01 -0.16 -0.15 22 1 0.04 0.04 0.02 -0.28 -0.18 -0.13 -0.36 -0.22 -0.06 23 1 0.01 -0.02 -0.02 0.08 0.20 0.09 0.19 -0.07 -0.01 24 1 0.02 0.00 0.00 -0.24 -0.23 -0.13 -0.43 -0.14 -0.07 25 1 0.06 0.00 0.01 -0.18 -0.08 0.02 -0.04 -0.08 -0.15 26 8 -0.02 0.00 -0.04 -0.07 -0.08 -0.01 0.02 -0.15 -0.07 27 1 -0.64 0.26 0.62 0.24 -0.17 -0.29 0.07 -0.11 -0.08 28 1 -0.11 -0.04 -0.04 -0.09 -0.12 -0.20 -0.20 0.04 0.15 19 20 21 A A A Frequencies -- 630.7616 633.5895 682.5584 Red. masses -- 6.3882 6.4255 5.8317 Frc consts -- 1.4975 1.5198 1.6007 IR Inten -- 0.1037 0.2356 5.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.02 -0.01 0.00 0.05 -0.07 0.12 2 6 0.00 0.02 0.01 0.00 0.03 0.00 -0.04 0.17 0.21 3 6 0.08 -0.06 0.08 -0.02 0.05 -0.04 0.14 0.15 0.01 4 6 0.24 0.04 0.12 -0.13 -0.02 -0.08 -0.01 0.09 -0.19 5 6 0.05 0.28 -0.13 -0.04 -0.14 0.06 -0.10 0.15 -0.04 6 6 -0.08 0.06 -0.09 0.02 -0.05 0.04 -0.10 -0.19 -0.08 7 6 -0.26 -0.04 -0.14 0.15 0.02 0.09 0.07 -0.03 0.17 8 6 -0.05 -0.26 0.12 0.04 0.12 -0.05 0.15 -0.08 0.03 9 1 0.06 -0.22 0.17 -0.04 0.10 -0.08 -0.07 -0.11 0.00 10 1 -0.20 0.12 -0.17 0.12 -0.03 0.12 0.07 0.24 0.25 11 1 0.11 -0.15 0.15 -0.08 0.06 -0.10 -0.12 -0.17 -0.07 12 1 -0.08 0.25 -0.17 0.03 -0.11 0.11 0.03 0.31 0.20 13 1 0.17 -0.11 0.17 -0.10 0.04 -0.09 -0.11 -0.03 -0.08 14 8 0.01 0.01 -0.01 -0.03 0.02 -0.03 -0.09 -0.03 -0.12 15 6 0.01 0.01 -0.07 0.01 0.04 -0.12 0.06 -0.08 -0.03 16 6 0.06 -0.04 -0.11 0.14 -0.05 -0.23 0.03 -0.02 0.09 17 6 0.08 -0.14 0.06 0.15 -0.26 0.11 -0.04 -0.03 0.04 18 6 -0.02 -0.02 0.07 -0.01 -0.05 0.12 -0.03 0.09 0.04 19 6 -0.07 0.03 0.13 -0.14 0.05 0.26 0.01 0.00 -0.12 20 6 -0.07 0.13 -0.05 -0.14 0.24 -0.09 0.06 0.01 -0.06 21 1 -0.04 0.11 -0.09 -0.08 0.19 -0.19 0.00 0.04 0.02 22 1 -0.01 -0.05 0.14 -0.05 -0.10 0.27 0.02 -0.11 -0.13 23 1 -0.02 0.08 -0.10 -0.03 0.14 -0.21 -0.03 0.06 0.10 24 1 0.06 -0.11 0.11 0.07 -0.23 0.20 -0.01 -0.10 -0.07 25 1 0.03 0.05 -0.12 0.04 0.08 -0.24 -0.02 0.04 0.09 26 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.07 -0.08 -0.04 27 1 -0.03 -0.03 -0.02 0.00 -0.02 -0.03 -0.22 -0.14 0.01 28 1 0.07 -0.03 0.02 0.05 -0.04 -0.01 0.22 -0.15 0.14 22 23 24 A A A Frequencies -- 699.1663 709.5399 716.7620 Red. masses -- 2.8311 2.4311 1.7360 Frc consts -- 0.8154 0.7211 0.5255 IR Inten -- 10.8885 33.2591 41.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 0.03 0.02 0.11 -0.09 -0.07 -0.03 0.03 0.03 3 6 -0.11 0.00 0.10 0.02 0.08 0.05 -0.01 -0.01 0.00 4 6 0.07 -0.12 -0.03 -0.02 0.07 -0.05 0.01 -0.02 0.00 5 6 -0.06 0.01 0.17 -0.05 0.10 0.00 0.00 -0.01 0.01 6 6 0.11 0.01 -0.08 -0.06 -0.06 0.01 0.02 0.00 -0.01 7 6 -0.12 0.10 0.08 0.01 0.00 0.09 -0.01 0.01 -0.01 8 6 0.02 -0.04 -0.13 0.04 -0.02 0.02 0.00 0.00 -0.01 9 1 0.25 -0.17 -0.36 0.14 -0.21 -0.28 -0.01 0.03 0.04 10 1 -0.06 -0.07 -0.05 0.23 -0.09 -0.22 -0.06 0.03 0.07 11 1 0.31 -0.18 -0.41 0.16 -0.27 -0.32 -0.02 0.04 0.05 12 1 -0.05 -0.12 -0.04 0.25 -0.05 -0.27 -0.07 0.03 0.08 13 1 0.28 -0.23 -0.35 0.15 -0.16 -0.35 -0.02 0.02 0.06 14 8 0.04 0.04 -0.01 -0.04 -0.05 0.05 0.01 0.01 -0.02 15 6 0.02 -0.04 -0.02 -0.02 0.08 0.04 0.09 0.05 0.03 16 6 0.01 -0.03 0.04 -0.04 0.04 -0.07 -0.05 -0.05 -0.01 17 6 0.00 -0.04 0.03 0.02 0.08 -0.04 0.10 0.07 0.05 18 6 -0.02 0.04 0.02 0.03 -0.08 -0.04 -0.06 -0.02 -0.01 19 6 -0.01 0.01 -0.04 0.02 0.00 0.09 0.10 0.08 0.02 20 6 0.01 0.01 -0.02 -0.04 -0.03 0.05 -0.05 -0.03 -0.03 21 1 0.02 0.05 0.03 -0.06 -0.11 -0.05 -0.38 -0.26 -0.16 22 1 0.04 -0.02 -0.03 -0.07 0.05 0.07 -0.16 -0.14 -0.08 23 1 0.01 0.07 0.03 -0.05 -0.13 -0.07 -0.44 -0.30 -0.16 24 1 0.06 -0.04 -0.02 -0.08 0.09 0.04 -0.16 -0.15 -0.07 25 1 0.03 0.02 0.05 -0.08 -0.07 -0.10 -0.39 -0.29 -0.13 26 8 0.01 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 27 1 -0.02 0.06 0.06 0.06 -0.04 -0.07 -0.04 0.01 0.03 28 1 0.04 0.00 -0.03 -0.12 0.02 -0.02 0.02 -0.01 0.01 25 26 27 A A A Frequencies -- 776.1898 782.2028 856.3426 Red. masses -- 1.9208 2.3384 3.5156 Frc consts -- 0.6818 0.8430 1.5189 IR Inten -- 24.6480 7.8086 8.1812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.00 -0.01 0.14 0.28 -0.13 0.04 2 6 0.00 0.00 0.02 -0.04 0.06 0.01 0.05 0.10 0.01 3 6 0.05 -0.04 -0.07 0.07 -0.07 -0.11 0.03 0.01 -0.02 4 6 -0.03 0.03 0.04 -0.03 0.01 0.08 0.02 -0.06 0.01 5 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 -0.08 0.03 6 6 -0.03 0.03 0.05 -0.03 0.06 0.07 0.02 0.04 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.02 -0.02 8 6 -0.02 0.02 0.04 -0.03 0.03 0.04 -0.05 0.02 -0.01 9 1 0.02 -0.02 -0.03 0.02 -0.01 -0.02 0.02 -0.05 -0.12 10 1 0.14 -0.14 -0.23 0.18 -0.19 -0.31 0.01 -0.16 -0.19 11 1 0.13 -0.13 -0.20 0.18 -0.14 -0.29 0.07 -0.01 -0.08 12 1 0.17 -0.16 -0.27 0.19 -0.26 -0.37 -0.12 -0.06 0.07 13 1 0.06 -0.05 -0.09 0.08 -0.09 -0.10 -0.08 0.05 0.18 14 8 0.01 -0.01 0.01 -0.02 0.05 -0.05 -0.06 0.07 -0.09 15 6 -0.12 -0.11 -0.06 0.11 0.06 0.03 -0.04 -0.06 -0.03 16 6 0.07 0.02 0.04 -0.04 -0.04 0.00 -0.04 0.05 -0.05 17 6 0.01 -0.03 0.02 0.01 -0.02 0.03 -0.05 0.12 -0.06 18 6 0.06 0.08 0.04 -0.08 -0.02 0.00 0.08 -0.01 -0.01 19 6 0.01 0.00 -0.05 0.03 0.01 -0.05 -0.03 0.00 0.13 20 6 0.07 0.05 -0.01 -0.03 -0.02 -0.07 -0.02 -0.02 0.10 21 1 -0.05 -0.02 -0.03 0.01 0.02 -0.04 0.04 0.00 0.11 22 1 -0.29 -0.28 -0.17 0.28 0.10 0.04 -0.28 0.02 0.06 23 1 -0.35 -0.22 -0.11 0.19 0.16 0.13 -0.16 -0.19 -0.09 24 1 -0.31 -0.31 -0.15 0.26 0.14 0.08 -0.21 0.11 0.01 25 1 -0.07 -0.06 0.00 0.02 0.03 0.02 0.13 0.15 0.00 26 8 0.01 0.04 0.01 -0.01 -0.05 -0.03 -0.06 -0.03 0.00 27 1 -0.01 0.04 0.02 -0.05 -0.12 -0.06 -0.22 -0.22 -0.06 28 1 0.01 0.05 0.03 0.05 -0.01 0.16 0.45 -0.24 0.05 28 29 30 A A A Frequencies -- 860.1433 863.5619 873.7692 Red. masses -- 1.2504 1.3088 3.7081 Frc consts -- 0.5451 0.5750 1.6680 IR Inten -- 0.1890 0.4682 1.4041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.03 -0.02 0.01 0.31 2 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.16 -0.06 -0.21 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 0.07 0.09 4 6 0.02 -0.02 -0.03 -0.03 0.03 0.06 0.01 -0.03 0.01 5 6 0.01 -0.01 -0.02 -0.03 0.01 0.05 0.02 -0.06 -0.01 6 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.04 -0.01 -0.05 7 6 -0.02 0.01 0.02 0.02 -0.03 -0.06 -0.03 0.01 -0.01 8 6 -0.01 0.01 0.02 0.02 -0.03 -0.05 -0.03 0.01 0.00 9 1 0.09 -0.08 -0.14 -0.18 0.17 0.27 0.12 -0.13 -0.24 10 1 0.11 -0.11 -0.18 -0.26 0.22 0.39 -0.06 -0.01 0.02 11 1 0.03 -0.02 -0.04 -0.05 0.06 0.09 -0.15 0.17 0.25 12 1 -0.08 0.08 0.13 0.16 -0.18 -0.27 -0.22 0.12 0.30 13 1 -0.11 0.10 0.18 0.23 -0.22 -0.36 0.02 -0.04 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.07 0.06 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.02 0.01 16 6 0.06 0.04 0.02 0.02 0.02 0.00 0.00 -0.02 -0.02 17 6 0.05 0.03 0.02 0.02 0.03 0.00 0.01 -0.03 0.03 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.04 19 6 -0.05 -0.04 -0.02 -0.02 -0.02 0.00 0.06 0.00 -0.10 20 6 -0.05 -0.04 -0.02 -0.03 -0.02 -0.01 0.01 0.04 -0.10 21 1 0.34 0.25 0.14 0.18 0.13 0.08 0.06 0.05 -0.12 22 1 0.35 0.24 0.13 0.14 0.11 0.06 0.02 -0.20 -0.14 23 1 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.17 -0.13 0.03 24 1 -0.33 -0.24 -0.12 -0.20 -0.12 -0.06 0.00 -0.05 0.01 25 1 -0.36 -0.27 -0.14 -0.14 -0.10 -0.06 0.14 0.11 0.04 26 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 27 1 0.01 0.00 -0.01 -0.03 -0.05 -0.03 -0.07 -0.21 -0.15 28 1 0.00 0.01 0.01 0.04 -0.02 0.03 -0.21 0.14 0.30 31 32 33 A A A Frequencies -- 931.3614 952.2287 969.2249 Red. masses -- 1.4610 1.4349 1.3531 Frc consts -- 0.7467 0.7666 0.7489 IR Inten -- 1.3512 2.5954 0.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 2 6 -0.05 -0.01 0.00 0.04 -0.02 -0.03 -0.01 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.02 0.03 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.05 -0.05 -0.09 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 -0.02 0.02 0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.04 0.04 0.07 0.00 0.00 0.00 7 6 0.02 0.00 0.02 0.01 -0.02 -0.04 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.01 9 1 0.00 0.01 0.02 -0.17 0.15 0.26 0.02 -0.01 -0.01 10 1 0.04 0.01 -0.01 -0.13 0.10 0.18 0.01 0.00 0.00 11 1 0.00 -0.01 -0.03 0.25 -0.24 -0.39 -0.02 0.02 0.03 12 1 0.01 0.03 0.00 0.14 -0.14 -0.22 0.00 0.00 -0.01 13 1 -0.01 0.02 0.01 -0.31 0.28 0.49 0.01 -0.01 -0.02 14 8 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.06 0.05 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 16 6 -0.08 -0.06 -0.02 0.00 0.00 0.00 0.06 0.05 0.02 17 6 0.02 0.00 0.01 0.00 -0.01 0.00 -0.07 -0.05 -0.03 18 6 0.08 0.05 0.03 0.00 0.00 0.01 0.01 0.01 0.01 19 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.07 0.05 0.02 20 6 -0.07 -0.05 -0.03 0.00 0.00 -0.01 -0.07 -0.05 -0.03 21 1 0.39 0.29 0.17 0.02 0.02 -0.01 0.38 0.28 0.18 22 1 0.03 0.02 0.01 0.00 -0.03 -0.02 -0.35 -0.26 -0.14 23 1 -0.44 -0.32 -0.18 -0.01 -0.01 0.01 -0.08 -0.06 -0.03 24 1 -0.06 -0.06 -0.02 0.03 0.02 0.02 0.40 0.31 0.17 25 1 0.45 0.34 0.17 0.00 -0.01 -0.01 -0.34 -0.26 -0.13 26 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.04 0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 28 1 -0.02 0.01 -0.02 -0.07 0.04 0.02 0.02 0.00 0.00 34 35 36 A A A Frequencies -- 985.1266 994.4558 997.6126 Red. masses -- 1.3587 1.7879 2.4123 Frc consts -- 0.7769 1.0418 1.4145 IR Inten -- 0.5645 34.4379 68.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.05 -0.04 -0.05 0.08 -0.06 2 6 0.02 0.00 0.00 0.11 0.04 0.08 0.16 0.06 0.11 3 6 -0.01 0.01 0.02 0.07 0.04 0.01 0.10 0.06 0.01 4 6 -0.02 0.02 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.05 -0.05 -0.07 0.00 -0.05 0.04 0.00 -0.07 0.05 6 6 -0.03 0.03 0.05 0.02 0.00 0.00 0.03 -0.01 0.00 7 6 -0.03 0.02 0.03 -0.08 0.01 -0.04 -0.11 0.01 -0.06 8 6 0.05 -0.04 -0.08 -0.02 0.02 -0.02 -0.02 0.03 -0.03 9 1 -0.27 0.26 0.43 -0.04 0.02 -0.02 -0.05 0.02 -0.04 10 1 0.10 -0.11 -0.18 -0.08 -0.07 -0.07 -0.12 -0.10 -0.09 11 1 0.19 -0.19 -0.30 0.01 0.00 0.08 0.01 0.00 0.12 12 1 -0.27 0.25 0.43 0.01 -0.06 0.02 0.03 -0.10 0.00 13 1 0.15 -0.14 -0.23 -0.01 -0.04 -0.01 -0.03 -0.05 0.01 14 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 16 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.02 0.03 17 6 0.00 0.00 0.00 -0.04 -0.05 -0.01 0.06 0.01 0.03 18 6 0.00 0.00 0.00 0.07 0.05 0.02 -0.03 -0.06 -0.04 19 6 0.00 0.00 0.00 -0.06 -0.04 -0.03 0.06 0.04 0.01 20 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.05 0.00 -0.04 21 1 0.01 0.01 0.00 -0.18 -0.14 -0.10 0.25 0.21 0.09 22 1 -0.01 -0.01 -0.01 0.40 0.29 0.15 -0.35 -0.25 -0.16 23 1 0.01 0.00 0.01 -0.42 -0.30 -0.19 0.36 0.24 0.10 24 1 0.00 0.00 0.00 0.36 0.24 0.13 -0.27 -0.25 -0.11 25 1 -0.02 -0.01 0.00 -0.15 -0.12 -0.04 0.17 0.15 0.11 26 8 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.04 -0.07 -0.01 27 1 0.00 0.00 0.00 0.04 0.04 0.02 0.08 0.07 0.03 28 1 -0.03 0.00 0.00 -0.15 0.02 -0.07 -0.23 0.04 -0.11 37 38 39 A A A Frequencies -- 1011.4720 1018.7242 1019.9981 Red. masses -- 1.2959 6.2149 6.1082 Frc consts -- 0.7811 3.8001 3.7442 IR Inten -- 1.4287 1.2325 1.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 0.00 0.01 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 3 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 4 6 -0.01 0.01 0.02 -0.18 0.05 -0.14 0.25 -0.07 0.19 5 6 0.03 -0.03 -0.04 0.01 -0.01 0.01 -0.02 0.05 -0.03 6 6 -0.04 0.03 0.06 0.16 0.16 0.01 -0.21 -0.20 -0.02 7 6 0.04 -0.04 -0.08 0.00 0.01 -0.01 0.04 -0.01 0.04 8 6 -0.04 0.04 0.05 0.03 -0.21 0.14 -0.04 0.26 -0.18 9 1 0.23 -0.22 -0.39 0.07 -0.20 0.18 -0.09 0.26 -0.20 10 1 -0.29 0.26 0.44 0.03 0.05 -0.02 0.03 -0.07 0.02 11 1 0.22 -0.22 -0.36 0.15 0.17 -0.01 -0.23 -0.19 0.02 12 1 -0.16 0.15 0.27 0.02 0.00 0.02 -0.03 0.01 -0.08 13 1 0.08 -0.08 -0.13 -0.16 0.12 -0.17 0.20 -0.13 0.26 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.03 -0.01 16 6 0.00 0.00 0.01 -0.08 -0.04 0.30 -0.05 -0.02 0.23 17 6 0.00 0.00 0.00 -0.02 0.05 -0.05 -0.02 0.03 -0.03 18 6 0.00 0.00 0.00 0.19 -0.19 -0.11 0.14 -0.14 -0.08 19 6 0.00 0.00 0.00 -0.02 -0.01 0.06 -0.02 -0.01 0.04 20 6 0.00 0.00 0.00 -0.09 0.24 -0.18 -0.07 0.18 -0.14 21 1 0.01 0.01 0.00 -0.10 0.22 -0.23 -0.08 0.16 -0.17 22 1 -0.01 0.00 0.00 0.03 -0.02 0.06 0.03 -0.01 0.05 23 1 0.00 0.00 -0.01 0.17 -0.22 -0.12 0.12 -0.17 -0.09 24 1 0.01 0.00 0.00 0.02 0.05 -0.05 0.04 0.05 -0.03 25 1 0.00 0.00 0.01 -0.09 -0.10 0.30 -0.11 -0.12 0.21 26 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.01 0.00 27 1 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 28 1 0.00 -0.01 -0.01 0.02 0.00 0.02 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1057.4629 1059.1437 1105.7857 Red. masses -- 2.2592 2.1048 2.0559 Frc consts -- 1.4885 1.3912 1.4811 IR Inten -- 1.8537 1.2790 38.1288 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.02 0.02 0.00 0.07 0.14 0.02 2 6 0.02 0.01 0.01 0.04 0.02 0.03 -0.01 -0.02 -0.03 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 4 6 -0.01 -0.04 0.02 -0.01 -0.06 0.03 0.02 0.01 0.00 5 6 -0.05 0.07 -0.07 -0.06 0.08 -0.09 0.00 0.00 0.00 6 6 0.07 0.07 0.00 0.09 0.08 0.01 -0.01 0.01 -0.01 7 6 0.06 -0.06 0.07 0.07 -0.07 0.08 0.03 0.00 0.02 8 6 -0.04 0.00 -0.03 -0.06 0.01 -0.04 -0.01 -0.02 0.01 9 1 -0.25 -0.07 -0.11 -0.32 -0.09 -0.15 -0.05 -0.03 0.01 10 1 -0.03 -0.27 0.14 -0.06 -0.37 0.19 0.06 0.07 -0.01 11 1 0.07 0.07 0.01 0.11 0.08 0.02 -0.06 0.06 -0.07 12 1 -0.26 0.00 -0.16 -0.34 -0.01 -0.21 -0.03 -0.01 -0.01 13 1 -0.08 -0.22 0.07 -0.12 -0.30 0.10 0.07 0.14 -0.03 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.04 0.05 -0.04 16 6 -0.03 0.06 -0.02 0.02 -0.04 0.01 -0.06 0.04 0.09 17 6 0.02 -0.10 0.12 -0.01 0.06 -0.09 0.05 -0.08 0.02 18 6 0.08 -0.08 -0.05 -0.06 0.06 0.04 -0.01 0.05 -0.07 19 6 0.01 0.06 -0.14 0.00 -0.04 0.10 -0.02 0.00 0.06 20 6 -0.02 0.00 0.06 0.02 -0.01 -0.04 0.06 -0.07 -0.01 21 1 -0.19 0.07 0.25 0.15 -0.05 -0.18 0.28 -0.20 -0.32 22 1 -0.16 0.34 -0.17 0.11 -0.24 0.12 -0.11 0.12 0.06 23 1 0.08 -0.08 -0.07 -0.06 0.07 0.04 -0.02 0.27 -0.44 24 1 -0.13 -0.01 0.36 0.10 0.00 -0.26 0.22 -0.18 -0.22 25 1 -0.21 0.27 -0.04 0.14 -0.19 0.03 -0.26 0.24 0.07 26 8 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.10 0.00 27 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 0.06 28 1 0.03 -0.02 -0.02 -0.10 0.01 -0.02 0.26 0.10 0.07 43 44 45 A A A Frequencies -- 1117.2212 1126.7432 1193.3538 Red. masses -- 1.5789 2.7516 1.1073 Frc consts -- 1.1611 2.0582 0.9291 IR Inten -- 6.2267 73.8922 0.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.13 0.22 -0.02 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.05 0.03 -0.06 -0.08 0.01 0.00 0.00 0.00 4 6 -0.09 -0.04 -0.03 -0.05 -0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.08 -0.04 0.00 0.06 -0.03 0.00 0.00 0.00 6 6 0.04 -0.05 0.05 0.01 -0.02 0.02 0.00 0.00 0.00 7 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.05 0.08 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 9 1 0.45 0.22 0.14 0.29 0.12 0.12 -0.01 0.00 0.00 10 1 -0.15 -0.21 0.04 -0.02 -0.07 0.03 0.00 0.01 0.00 11 1 0.26 -0.30 0.34 0.10 -0.12 0.14 0.00 0.00 0.00 12 1 0.21 0.16 0.04 0.09 0.10 0.01 0.01 0.00 0.00 13 1 -0.23 -0.33 0.06 -0.03 0.01 -0.04 0.00 -0.01 0.00 14 8 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 -0.04 -0.01 0.03 -0.01 0.01 0.00 16 6 -0.02 0.02 0.02 0.05 -0.04 -0.04 0.00 0.01 0.00 17 6 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.02 -0.04 18 6 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.03 0.06 19 6 -0.01 0.00 0.02 0.03 -0.01 -0.05 -0.02 0.03 -0.01 20 6 0.02 -0.03 0.00 -0.04 0.07 0.01 0.00 0.00 -0.01 21 1 0.09 -0.06 -0.09 -0.22 0.12 0.17 0.09 -0.04 -0.13 22 1 -0.06 0.07 0.02 0.16 -0.19 -0.03 -0.25 0.37 -0.04 23 1 0.00 0.09 -0.15 0.00 -0.19 0.33 0.01 -0.34 0.58 24 1 0.05 -0.04 -0.05 -0.08 0.07 0.07 0.29 -0.17 -0.41 25 1 -0.10 0.13 0.01 0.22 -0.34 -0.02 -0.10 0.13 -0.02 26 8 0.02 0.03 0.00 -0.09 -0.16 0.00 0.00 0.00 0.00 27 1 -0.04 -0.04 -0.03 0.11 0.12 0.12 -0.01 -0.01 0.00 28 1 -0.03 -0.09 0.00 0.27 0.28 0.04 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1195.5679 1207.1524 1213.2433 Red. masses -- 1.1053 2.2064 1.1399 Frc consts -- 0.9309 1.8944 0.9886 IR Inten -- 1.6548 37.6244 10.4521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.07 -0.06 0.00 0.01 0.01 2 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 0.00 0.01 0.00 0.04 0.03 0.00 0.01 0.01 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.01 5 6 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.03 0.01 0.01 6 6 0.03 -0.04 0.04 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.02 0.05 -0.02 -0.01 0.01 -0.01 0.00 0.02 -0.01 8 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 9 1 -0.23 -0.07 -0.10 -0.21 -0.07 -0.09 -0.24 -0.08 -0.10 10 1 0.21 0.48 -0.16 0.03 0.10 -0.04 0.07 0.17 -0.06 11 1 0.34 -0.38 0.44 -0.03 0.04 -0.04 -0.02 0.03 -0.03 12 1 -0.35 -0.12 -0.15 0.25 0.08 0.11 0.29 0.10 0.12 13 1 0.02 0.06 -0.02 -0.13 -0.29 0.09 -0.12 -0.27 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.17 0.19 0.10 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.04 -0.01 17 6 0.00 0.00 0.00 0.03 -0.06 0.03 0.02 -0.01 -0.03 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.04 -0.01 -0.07 0.02 -0.04 0.01 20 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 0.02 0.04 21 1 0.00 0.00 0.00 0.16 -0.06 -0.25 -0.25 0.13 0.34 22 1 0.01 -0.01 0.00 0.12 -0.14 -0.07 0.23 -0.34 0.04 23 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 0.08 -0.09 -0.02 0.19 -0.11 -0.29 25 1 0.01 -0.01 0.00 0.30 -0.45 0.09 -0.25 0.34 -0.04 26 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.09 -0.12 -0.04 0.01 0.01 0.00 28 1 0.04 0.00 0.01 0.27 -0.29 -0.08 0.02 0.02 0.01 49 50 51 A A A Frequencies -- 1217.6410 1236.9769 1290.2762 Red. masses -- 1.3044 1.6106 2.7219 Frc consts -- 1.1395 1.4519 2.6698 IR Inten -- 5.5445 15.1521 155.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.11 -0.01 -0.01 -0.13 -0.02 0.02 2 6 -0.01 -0.01 0.00 0.04 0.06 0.07 0.22 0.07 0.05 3 6 0.00 -0.01 0.01 -0.10 -0.10 -0.02 -0.14 -0.16 0.01 4 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 5 6 0.04 0.02 0.01 0.02 0.04 -0.01 0.01 0.06 -0.02 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 -0.01 0.04 0.01 0.02 0.05 0.01 0.03 8 6 -0.03 -0.01 -0.01 -0.03 -0.02 0.00 -0.05 -0.02 -0.02 9 1 -0.33 -0.11 -0.14 0.04 -0.01 0.01 0.04 0.01 0.03 10 1 0.11 0.27 -0.09 0.12 0.18 -0.03 0.14 0.19 -0.03 11 1 -0.02 0.03 -0.03 -0.01 0.01 -0.02 -0.03 0.03 -0.03 12 1 0.41 0.16 0.17 0.11 0.07 0.03 0.19 0.12 0.04 13 1 -0.16 -0.35 0.10 0.05 0.13 -0.05 0.10 0.27 -0.08 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.03 15 6 0.05 -0.06 -0.03 -0.04 0.00 0.06 0.01 0.06 -0.09 16 6 0.03 -0.03 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.02 17 6 -0.03 0.03 0.02 0.01 -0.01 -0.01 -0.02 0.00 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 19 6 -0.03 0.03 0.02 0.00 0.01 -0.01 0.02 -0.03 0.01 20 6 0.03 -0.02 -0.03 0.00 0.01 -0.02 -0.01 -0.01 0.04 21 1 0.13 -0.08 -0.17 0.07 -0.03 -0.12 -0.11 0.06 0.19 22 1 -0.23 0.32 0.00 0.06 -0.09 -0.01 -0.06 0.09 0.00 23 1 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 -0.02 0.03 24 1 -0.19 0.13 0.25 0.00 0.00 0.01 0.08 -0.06 -0.11 25 1 0.10 -0.13 0.00 -0.06 0.07 -0.02 0.13 -0.17 0.05 26 8 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 27 1 0.03 0.04 0.02 -0.19 -0.25 -0.10 0.14 0.15 0.01 28 1 -0.05 0.09 0.03 -0.81 0.03 -0.23 0.43 -0.53 0.00 52 53 54 A A A Frequencies -- 1323.9670 1353.2755 1367.2280 Red. masses -- 1.8063 1.9779 2.4092 Frc consts -- 1.8655 2.1341 2.6534 IR Inten -- 72.1100 23.8872 2.3547 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.04 0.00 0.00 0.00 -0.01 0.03 0.01 2 6 -0.06 -0.04 -0.02 -0.04 -0.02 -0.02 0.00 -0.01 0.00 3 6 0.03 0.05 -0.01 0.12 -0.13 0.15 0.00 0.01 -0.01 4 6 0.01 0.02 0.00 -0.01 0.04 -0.03 -0.01 -0.02 0.00 5 6 0.00 -0.02 0.01 -0.10 -0.02 -0.05 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.02 -0.02 0.03 -0.01 0.01 -0.01 7 6 -0.01 -0.01 0.00 0.02 0.10 -0.05 -0.01 -0.01 0.00 8 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.02 0.01 0.01 9 1 0.02 0.01 0.01 -0.43 -0.12 -0.19 -0.03 -0.01 -0.01 10 1 -0.02 -0.03 0.00 -0.20 -0.40 0.12 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.06 -0.08 0.08 0.01 -0.02 0.02 12 1 -0.09 -0.05 -0.03 0.33 0.13 0.12 -0.01 0.00 0.00 13 1 -0.04 -0.07 0.04 0.18 0.47 -0.17 0.01 0.04 -0.01 14 8 0.01 -0.01 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 15 6 0.02 0.05 -0.14 0.00 0.00 0.00 0.01 -0.04 0.04 16 6 0.03 -0.05 0.03 0.00 0.00 0.00 -0.11 0.15 0.00 17 6 -0.04 0.02 0.06 0.00 0.00 0.00 0.06 -0.04 -0.08 18 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.09 0.16 19 6 0.03 -0.06 0.02 0.00 0.00 0.00 -0.06 0.09 0.00 20 6 -0.02 0.00 0.05 0.00 0.00 0.00 0.10 -0.07 -0.13 21 1 -0.16 0.07 0.24 -0.01 0.01 0.02 -0.31 0.15 0.45 22 1 -0.13 0.18 0.01 -0.01 0.01 0.00 -0.10 0.14 0.00 23 1 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.19 -0.33 24 1 0.09 -0.06 -0.13 0.00 0.00 0.00 0.09 -0.05 -0.12 25 1 0.10 -0.18 0.04 0.00 -0.01 0.00 0.31 -0.44 0.06 26 8 0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 27 1 -0.27 -0.41 -0.17 -0.09 -0.13 -0.04 -0.04 -0.07 -0.04 28 1 -0.30 -0.52 -0.25 -0.01 0.01 0.00 0.01 -0.18 -0.06 55 56 57 A A A Frequencies -- 1371.0983 1389.2398 1459.8736 Red. masses -- 2.7060 1.4324 1.2611 Frc consts -- 2.9972 1.6288 1.5835 IR Inten -- 3.8634 3.3340 139.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.10 0.00 0.07 -0.02 0.07 2 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.01 -0.02 3 6 -0.04 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 -0.09 -0.16 0.04 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.11 0.04 0.04 -0.01 0.00 0.00 -0.01 -0.02 0.00 6 6 -0.10 0.11 -0.13 0.00 0.00 0.00 -0.01 0.01 -0.01 7 6 -0.06 -0.10 0.02 0.00 0.00 0.00 0.01 0.03 -0.01 8 6 0.18 0.08 0.06 0.00 0.00 0.00 0.02 -0.01 0.01 9 1 -0.47 -0.13 -0.21 0.00 0.00 0.00 -0.07 -0.04 -0.02 10 1 -0.09 -0.18 0.05 0.00 0.00 0.00 -0.05 -0.12 0.04 11 1 0.20 -0.24 0.27 0.01 0.00 0.01 0.05 -0.07 0.07 12 1 0.11 0.04 0.04 0.03 0.01 0.01 0.04 0.00 0.03 13 1 0.20 0.50 -0.17 0.00 -0.02 0.00 0.00 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 15 6 0.00 0.01 -0.01 -0.01 0.06 -0.08 -0.01 -0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 -0.04 0.02 0.07 -0.01 0.01 0.01 18 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 0.05 -0.07 0.01 0.00 0.00 0.00 20 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.01 -0.03 -0.15 0.09 0.21 0.01 -0.01 -0.02 22 1 0.00 -0.01 0.00 -0.18 0.27 -0.03 0.00 0.01 -0.01 23 1 0.00 -0.02 0.03 -0.01 0.11 -0.18 0.00 0.01 -0.03 24 1 0.00 0.00 0.00 0.19 -0.12 -0.27 0.01 -0.01 -0.02 25 1 -0.03 0.04 -0.01 0.18 -0.25 0.02 -0.01 -0.01 -0.01 26 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 -0.05 27 1 -0.03 -0.04 -0.01 0.10 0.17 0.08 0.48 0.61 0.15 28 1 -0.01 0.05 0.01 -0.21 0.64 0.17 -0.28 -0.45 -0.15 58 59 60 A A A Frequencies -- 1496.6775 1504.0791 1542.6176 Red. masses -- 2.2074 2.1923 2.1656 Frc consts -- 2.9133 2.9221 3.0363 IR Inten -- 14.9104 4.4350 1.6125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.03 0.04 -0.03 -0.01 0.00 -0.01 2 6 0.04 0.02 0.01 0.01 0.00 0.01 0.04 0.02 0.01 3 6 -0.09 0.09 -0.11 -0.02 0.02 -0.02 -0.11 -0.09 -0.02 4 6 0.09 0.01 0.05 0.02 0.00 0.01 0.01 0.10 -0.05 5 6 -0.11 -0.10 -0.01 -0.02 -0.02 0.00 0.12 0.01 0.07 6 6 -0.05 0.07 -0.08 -0.01 0.02 -0.02 -0.06 -0.07 0.01 7 6 0.10 0.09 0.01 0.02 0.02 0.00 0.02 0.14 -0.07 8 6 -0.04 -0.09 0.03 -0.01 -0.02 0.01 0.10 -0.01 0.07 9 1 0.17 -0.03 0.13 0.04 0.00 0.03 -0.37 -0.18 -0.12 10 1 -0.07 -0.33 0.16 -0.01 -0.06 0.03 -0.22 -0.41 0.11 11 1 0.31 -0.34 0.39 0.07 -0.07 0.08 -0.09 -0.07 -0.02 12 1 0.40 0.07 0.21 0.08 0.01 0.04 -0.39 -0.17 -0.14 13 1 0.03 -0.16 0.11 0.01 -0.03 0.02 -0.22 -0.41 0.10 14 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 -0.03 0.00 -0.08 0.14 0.02 -0.01 -0.01 16 6 -0.01 0.01 0.02 0.06 -0.04 -0.08 -0.01 0.02 -0.01 17 6 0.02 -0.02 -0.01 -0.09 0.10 0.04 -0.01 0.00 0.02 18 6 0.00 0.01 -0.02 0.01 -0.07 0.11 0.01 -0.01 0.00 19 6 -0.02 0.02 0.01 0.08 -0.08 -0.06 -0.01 0.02 -0.01 20 6 0.01 -0.02 0.00 -0.06 0.08 -0.01 -0.01 0.00 0.02 21 1 -0.02 0.00 0.05 0.09 0.01 -0.23 0.05 -0.03 -0.05 22 1 0.04 -0.07 0.03 -0.17 0.30 -0.11 0.05 -0.06 0.00 23 1 0.00 -0.07 0.12 -0.01 0.30 -0.52 0.01 -0.01 -0.01 24 1 -0.04 0.01 0.08 0.16 -0.05 -0.34 0.04 -0.03 -0.06 25 1 0.02 -0.04 0.03 -0.10 0.20 -0.12 0.05 -0.06 0.00 26 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 27 1 -0.11 -0.14 -0.03 -0.08 -0.11 -0.03 -0.06 -0.07 -0.01 28 1 0.04 0.13 0.04 0.19 -0.20 -0.05 0.05 0.08 0.03 61 62 63 A A A Frequencies -- 1544.3940 1637.1210 1645.8918 Red. masses -- 2.1784 5.3571 5.5124 Frc consts -- 3.0612 8.4594 8.7981 IR Inten -- 5.0792 12.8278 1.3180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 2 6 -0.01 -0.01 0.00 0.02 0.07 -0.03 0.00 -0.01 0.01 3 6 0.02 0.01 0.00 -0.14 0.14 -0.18 -0.02 0.02 -0.02 4 6 0.00 -0.02 0.01 0.03 -0.16 0.11 0.00 -0.02 0.01 5 6 -0.02 0.00 -0.01 -0.18 0.06 -0.15 -0.02 0.01 -0.01 6 6 0.01 0.01 0.00 0.20 -0.19 0.24 0.02 -0.02 0.02 7 6 -0.01 -0.02 0.01 -0.08 0.11 -0.12 -0.01 0.02 -0.01 8 6 -0.02 0.00 -0.01 0.19 -0.01 0.12 0.02 0.00 0.01 9 1 0.06 0.03 0.02 -0.24 -0.15 -0.06 -0.02 -0.02 0.00 10 1 0.04 0.07 -0.02 -0.17 -0.05 -0.08 -0.02 -0.01 0.00 11 1 0.01 0.01 0.00 -0.25 0.33 -0.35 -0.03 0.03 -0.03 12 1 0.06 0.03 0.02 0.20 0.21 0.00 0.02 0.02 0.00 13 1 0.04 0.07 -0.02 0.21 0.25 -0.01 0.03 0.03 -0.01 14 8 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 15 6 0.08 -0.09 -0.06 0.00 0.01 -0.02 0.01 -0.16 0.26 16 6 -0.05 0.09 -0.05 0.01 -0.02 0.01 -0.07 0.17 -0.12 17 6 -0.06 0.02 0.13 0.00 0.01 -0.02 -0.04 -0.06 0.21 18 6 0.06 -0.07 -0.04 0.00 -0.02 0.03 -0.01 0.18 -0.31 19 6 -0.07 0.13 -0.05 0.00 0.01 -0.02 0.05 -0.15 0.15 20 6 -0.04 0.00 0.12 -0.01 0.00 0.02 0.06 0.03 -0.20 21 1 0.28 -0.19 -0.32 0.02 -0.02 -0.01 -0.18 0.17 0.13 22 1 0.28 -0.39 -0.01 0.01 -0.01 -0.01 -0.15 0.13 0.14 23 1 0.08 -0.08 -0.05 0.00 0.03 -0.05 0.02 -0.25 0.42 24 1 0.26 -0.18 -0.33 -0.02 0.02 0.01 0.16 -0.19 -0.06 25 1 0.27 -0.34 -0.02 -0.03 0.03 0.01 0.20 -0.22 -0.09 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 0.00 -0.03 -0.04 -0.01 -0.02 -0.03 -0.01 28 1 -0.04 0.02 0.01 0.02 0.01 0.00 0.13 -0.18 -0.05 64 65 66 A A A Frequencies -- 1659.0666 1662.0540 1744.3884 Red. masses -- 5.4125 5.4778 10.9002 Frc consts -- 8.7777 8.9155 19.5420 IR Inten -- 26.4408 1.6044 136.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 2 6 0.01 0.05 -0.02 -0.01 -0.02 0.01 -0.07 0.63 -0.39 3 6 -0.12 -0.16 0.02 0.00 0.01 0.00 0.06 -0.07 0.08 4 6 0.16 0.26 -0.05 0.00 0.00 0.00 -0.05 -0.02 -0.02 5 6 -0.21 -0.15 -0.04 0.00 0.00 0.00 0.06 0.02 0.03 6 6 0.08 0.12 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 7 6 -0.16 -0.25 0.05 0.00 0.00 0.00 0.03 0.00 0.02 8 6 0.23 0.16 0.05 0.00 0.00 0.00 -0.07 0.00 -0.05 9 1 -0.31 -0.01 -0.19 0.00 0.00 0.00 0.10 0.08 0.02 10 1 0.08 0.33 -0.15 0.00 0.00 0.00 0.04 0.03 0.01 11 1 0.14 0.08 0.04 0.00 0.00 0.00 0.01 -0.04 0.03 12 1 0.27 0.01 0.17 0.00 0.00 0.00 -0.07 -0.03 -0.03 13 1 -0.12 -0.39 0.16 0.00 0.00 0.00 -0.02 0.05 -0.05 14 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.05 -0.40 0.26 15 6 0.00 0.00 0.00 0.13 -0.13 -0.08 0.02 -0.02 0.01 16 6 0.00 0.01 0.00 -0.18 0.23 0.04 -0.01 0.02 0.00 17 6 0.00 0.00 0.00 0.17 -0.14 -0.17 0.01 -0.01 0.00 18 6 0.00 0.00 0.00 -0.09 0.09 0.06 0.00 0.01 -0.01 19 6 0.00 -0.01 0.00 0.18 -0.22 -0.05 0.01 -0.02 0.01 20 6 0.00 0.00 0.00 -0.19 0.15 0.19 -0.01 0.01 0.00 21 1 -0.01 0.00 0.00 0.21 -0.07 -0.38 -0.03 0.01 0.01 22 1 -0.01 0.01 0.00 -0.16 0.29 -0.11 -0.02 0.02 0.00 23 1 0.00 0.00 0.01 -0.10 0.11 0.05 0.00 0.00 0.02 24 1 0.00 0.00 0.00 -0.15 0.05 0.30 0.00 0.00 0.01 25 1 0.01 -0.01 0.00 0.19 -0.31 0.10 0.02 -0.02 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.03 -0.04 -0.01 0.01 0.01 0.00 -0.18 -0.23 -0.04 28 1 0.04 0.02 0.01 -0.03 0.00 0.00 0.24 0.01 0.07 67 68 69 A A A Frequencies -- 3030.7983 3171.0759 3183.8666 Red. masses -- 1.0837 1.0874 1.0860 Frc consts -- 5.8651 6.4423 6.4862 IR Inten -- 31.8159 10.0428 0.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 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 -0.02 -0.01 0.07 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 21 1 0.00 0.00 0.00 0.01 -0.02 0.02 -0.14 0.33 -0.23 22 1 0.00 0.00 0.00 0.02 0.01 -0.08 -0.19 -0.07 0.60 23 1 0.00 0.00 0.00 -0.09 0.09 0.06 0.35 -0.36 -0.22 24 1 0.00 0.00 0.00 0.13 -0.28 0.21 -0.08 0.18 -0.13 25 1 0.01 0.00 -0.02 0.25 0.09 -0.87 0.07 0.02 -0.24 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.24 -0.30 0.92 0.01 0.00 -0.02 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3188.9975 3192.6226 3200.7234 Red. masses -- 1.0859 1.0899 1.0900 Frc consts -- 6.5064 6.5452 6.5789 IR Inten -- 0.3311 11.6382 10.9577 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.05 0.03 6 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.01 0.04 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 1 0.01 -0.09 0.05 0.00 0.00 0.00 0.01 -0.14 0.09 10 1 -0.39 0.07 -0.29 -0.01 0.00 0.00 -0.55 0.11 -0.40 11 1 0.52 0.49 0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 12 1 0.03 -0.40 0.26 0.00 0.00 0.00 -0.05 0.57 -0.37 13 1 -0.08 0.02 -0.06 0.00 0.00 0.00 0.13 -0.03 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.19 0.45 -0.32 0.01 -0.03 0.02 22 1 0.00 0.00 -0.01 -0.09 -0.04 0.29 -0.01 0.00 0.02 23 1 0.00 0.00 0.00 -0.29 0.30 0.18 0.01 -0.01 -0.01 24 1 0.00 0.00 0.00 0.19 -0.41 0.30 0.01 -0.02 0.02 25 1 0.00 0.00 0.00 -0.07 -0.02 0.23 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3201.2667 3210.6356 3210.9805 Red. masses -- 1.0939 1.0976 1.0952 Frc consts -- 6.6051 6.6660 6.6527 IR Inten -- 30.5765 24.5423 19.8825 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 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.04 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 -0.01 0.01 0.00 -0.05 0.03 -0.01 0.17 -0.11 10 1 -0.03 0.01 -0.02 -0.12 0.02 -0.09 0.34 -0.07 0.25 11 1 0.00 0.00 0.00 -0.16 -0.15 -0.01 0.47 0.45 0.03 12 1 0.00 0.03 -0.02 0.01 -0.13 0.08 -0.04 0.38 -0.25 13 1 0.01 0.00 0.00 -0.05 0.01 -0.04 0.15 -0.03 0.11 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.02 -0.04 0.03 0.01 -0.03 0.02 0.00 -0.01 0.01 18 6 0.02 -0.01 -0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.01 19 6 -0.01 0.00 0.04 0.01 0.01 -0.05 0.00 0.00 -0.02 20 6 0.02 -0.04 0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 21 1 -0.20 0.46 -0.32 0.11 -0.24 0.17 0.04 -0.08 0.06 22 1 0.13 0.05 -0.42 -0.15 -0.06 0.50 -0.05 -0.02 0.17 23 1 -0.18 0.19 0.12 -0.37 0.38 0.24 -0.13 0.13 0.08 24 1 -0.20 0.43 -0.32 -0.14 0.30 -0.22 -0.05 0.11 -0.08 25 1 0.05 0.01 -0.16 0.03 0.01 -0.11 0.01 0.00 -0.04 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3229.4070 3232.7030 3591.1735 Red. masses -- 1.0927 1.0923 1.0640 Frc consts -- 6.7144 6.7257 8.0847 IR Inten -- 6.4225 5.0112 96.6685 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 0.01 0.00 0.01 -0.07 0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.07 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.05 0.80 -0.51 -0.01 0.08 -0.05 0.00 0.00 0.00 10 1 -0.21 0.04 -0.15 -0.05 0.01 -0.04 0.00 0.00 0.00 11 1 -0.05 -0.05 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.02 -0.22 0.14 0.00 0.00 0.00 13 1 -0.09 0.02 -0.07 0.76 -0.16 0.55 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 -0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 -0.60 0.66 28 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -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 -- 2166.292314850.296745880.74283 X 1.00000 -0.00198 -0.00067 Y 0.00196 0.99977 -0.02148 Z 0.00071 0.02148 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03998 0.01786 0.01473 Rotational constants (GHZ): 0.83310 0.37209 0.30689 Zero-point vibrational energy 590529.0 (Joules/Mol) 141.13982 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.52 49.00 76.26 132.61 216.66 (Kelvin) 224.60 275.86 357.44 447.32 522.32 569.57 593.74 598.88 621.31 695.40 708.19 764.51 873.54 907.52 911.59 982.05 1005.94 1020.87 1031.26 1116.76 1125.41 1232.08 1237.55 1242.47 1257.16 1340.02 1370.04 1394.50 1417.38 1430.80 1435.34 1455.28 1465.72 1467.55 1521.45 1523.87 1590.98 1607.43 1621.13 1716.97 1720.15 1736.82 1745.58 1751.91 1779.73 1856.42 1904.89 1947.06 1967.13 1972.70 1998.80 2100.43 2153.38 2164.03 2219.48 2222.04 2355.45 2368.07 2387.02 2391.32 2509.78 4360.64 4562.47 4580.87 4588.25 4593.47 4605.12 4605.90 4619.38 4619.88 4646.39 4651.13 5166.89 Zero-point correction= 0.224921 (Hartree/Particle) Thermal correction to Energy= 0.238003 Thermal correction to Enthalpy= 0.238947 Thermal correction to Gibbs Free Energy= 0.183421 Sum of electronic and zero-point Energies= -690.929907 Sum of electronic and thermal Energies= -690.916826 Sum of electronic and thermal Enthalpies= -690.915881 Sum of electronic and thermal Free Energies= -690.971407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.349 51.286 116.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.491 Vibrational 147.571 45.324 42.414 Vibration 1 0.593 1.984 6.004 Vibration 2 0.594 1.983 5.578 Vibration 3 0.596 1.976 4.702 Vibration 4 0.602 1.955 3.614 Vibration 5 0.618 1.902 2.665 Vibration 6 0.620 1.896 2.596 Vibration 7 0.634 1.851 2.211 Vibration 8 0.662 1.765 1.742 Vibration 9 0.700 1.653 1.358 Vibration 10 0.737 1.548 1.109 Vibration 11 0.763 1.479 0.978 Vibration 12 0.776 1.443 0.917 Vibration 13 0.779 1.435 0.905 Vibration 14 0.793 1.401 0.853 Vibration 15 0.840 1.287 0.701 Vibration 16 0.848 1.267 0.678 Vibration 17 0.886 1.181 0.584 Vibration 18 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.429068D-84 -84.367474 -194.263288 Total V=0 0.122634D+20 19.088610 43.953150 Vib (Bot) 0.125604D-98 -98.900995 -227.727957 Vib (Bot) 1 0.753818D+01 0.877266 2.019980 Vib (Bot) 2 0.607824D+01 0.783778 1.804715 Vib (Bot) 3 0.389907D+01 0.590961 1.360738 Vib (Bot) 4 0.222990D+01 0.348286 0.801959 Vib (Bot) 5 0.134628D+01 0.129134 0.297343 Vib (Bot) 6 0.129660D+01 0.112805 0.259743 Vib (Bot) 7 0.104319D+01 0.018365 0.042287 Vib (Bot) 8 0.786200D+00 -0.104467 -0.240544 Vib (Bot) 9 0.607884D+00 -0.216180 -0.497772 Vib (Bot) 10 0.503863D+00 -0.297688 -0.685451 Vib (Bot) 11 0.451599D+00 -0.345247 -0.794961 Vib (Bot) 12 0.427864D+00 -0.368695 -0.848951 Vib (Bot) 13 0.423050D+00 -0.373609 -0.860266 Vib (Bot) 14 0.402909D+00 -0.394793 -0.909044 Vib (Bot) 15 0.345041D+00 -0.462129 -1.064091 Vib (Bot) 16 0.336205D+00 -0.473396 -1.090034 Vib (Bot) 17 0.300595D+00 -0.522019 -1.201992 Vib (Bot) 18 0.244131D+00 -0.612376 -1.410049 Vib (V=0) 0.358995D+05 4.555089 10.488480 Vib (V=0) 1 0.805474D+01 0.906052 2.086261 Vib (V=0) 2 0.659877D+01 0.819463 1.886883 Vib (V=0) 3 0.443100D+01 0.646501 1.488625 Vib (V=0) 4 0.278527D+01 0.444868 1.024346 Vib (V=0) 5 0.193613D+01 0.286934 0.660690 Vib (V=0) 6 0.188966D+01 0.276384 0.636398 Vib (V=0) 7 0.165683D+01 0.219278 0.504905 Vib (V=0) 8 0.143172D+01 0.155860 0.358880 Vib (V=0) 9 0.128710D+01 0.109611 0.252390 Vib (V=0) 10 0.120984D+01 0.082729 0.190491 Vib (V=0) 11 0.117375D+01 0.069576 0.160205 Vib (V=0) 12 0.115808D+01 0.063738 0.146762 Vib (V=0) 13 0.115496D+01 0.062566 0.144065 Vib (V=0) 14 0.114213D+01 0.057717 0.132898 Vib (V=0) 15 0.110750D+01 0.044343 0.102103 Vib (V=0) 16 0.110252D+01 0.042388 0.097601 Vib (V=0) 17 0.108340D+01 0.034789 0.080106 Vib (V=0) 18 0.105642D+01 0.023835 0.054883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.281388D+07 6.449305 14.850074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090736 0.000017748 -0.000019980 2 6 -0.000030332 -0.000053330 0.000034646 3 6 0.000000272 0.000010610 0.000000022 4 6 -0.000006705 0.000012518 -0.000007686 5 6 0.000002941 -0.000000762 -0.000000117 6 6 -0.000000033 0.000003963 -0.000001561 7 6 -0.000012442 -0.000007316 -0.000002357 8 6 -0.000001249 -0.000002274 -0.000005593 9 1 -0.000005910 -0.000006314 -0.000002469 10 1 -0.000003921 -0.000000106 0.000000889 11 1 -0.000002443 -0.000004245 0.000001916 12 1 -0.000000538 -0.000003293 0.000001444 13 1 0.000002761 -0.000008037 -0.000000254 14 8 0.000022774 0.000044558 -0.000034549 15 6 -0.000059635 -0.000051455 0.000023698 16 6 0.000080313 0.000006790 -0.000048151 17 6 -0.000032409 0.000054066 0.000033844 18 6 -0.000022257 -0.000057294 0.000005082 19 6 0.000050446 0.000014217 -0.000024334 20 6 -0.000032721 0.000056654 0.000019935 21 1 0.000002665 -0.000005934 0.000000751 22 1 -0.000008860 -0.000000176 0.000006998 23 1 0.000005454 0.000010113 -0.000000463 24 1 0.000007698 -0.000006773 -0.000001676 25 1 -0.000005833 0.000001381 0.000005628 26 8 -0.000034328 -0.000028654 0.000001494 27 1 -0.000006135 0.000004349 0.000002190 28 1 -0.000000311 -0.000001004 0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090736 RMS 0.000025272 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 0.000052240 RMS 0.000012591 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 --- 0.00181 0.00261 0.00473 0.01516 0.01547 Eigenvalues --- 0.01673 0.01719 0.01745 0.01749 0.01820 Eigenvalues --- 0.02120 0.02240 0.02359 0.02379 0.02501 Eigenvalues --- 0.02536 0.02676 0.02718 0.02769 0.02770 Eigenvalues --- 0.02810 0.02827 0.03628 0.06184 0.07116 Eigenvalues --- 0.07515 0.11063 0.11071 0.11555 0.11649 Eigenvalues --- 0.12015 0.12121 0.12515 0.12569 0.12968 Eigenvalues --- 0.13033 0.16123 0.17090 0.18294 0.18613 Eigenvalues --- 0.19109 0.19326 0.19487 0.19622 0.19668 Eigenvalues --- 0.19831 0.20691 0.23023 0.27772 0.28714 Eigenvalues --- 0.29422 0.31009 0.32122 0.33935 0.35570 Eigenvalues --- 0.35934 0.35996 0.36057 0.36094 0.36148 Eigenvalues --- 0.36271 0.36318 0.36886 0.38276 0.39964 Eigenvalues --- 0.40823 0.41895 0.42037 0.42278 0.44773 Eigenvalues --- 0.46791 0.47217 0.47266 0.47422 0.48081 Eigenvalues --- 0.51350 0.51419 0.80905 Angle between quadratic step and forces= 71.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062035 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92292 -0.00002 0.00000 0.00009 0.00009 2.92301 R2 2.88648 -0.00004 0.00000 -0.00021 -0.00021 2.88627 R3 2.66289 0.00004 0.00000 0.00015 0.00015 2.66304 R4 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 R5 2.81069 -0.00002 0.00000 -0.00006 -0.00006 2.81063 R6 2.31964 -0.00005 0.00000 -0.00007 -0.00007 2.31957 R7 2.65268 0.00000 0.00000 0.00000 0.00000 2.65268 R8 2.65609 -0.00001 0.00000 -0.00001 -0.00001 2.65608 R9 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R10 2.04845 0.00000 0.00000 -0.00002 -0.00002 2.04844 R11 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R12 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R13 2.64226 0.00001 0.00000 0.00002 0.00002 2.64228 R14 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R15 2.62795 -0.00001 0.00000 -0.00001 -0.00001 2.62793 R16 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R17 2.05009 0.00001 0.00000 0.00002 0.00002 2.05011 R18 2.64148 0.00005 0.00000 0.00017 0.00017 2.64166 R19 2.64804 -0.00005 0.00000 -0.00015 -0.00015 2.64788 R20 2.63938 -0.00004 0.00000 -0.00016 -0.00016 2.63923 R21 2.05663 0.00000 0.00000 0.00001 0.00001 2.05664 R22 2.63587 0.00003 0.00000 0.00013 0.00013 2.63600 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.64123 -0.00003 0.00000 -0.00013 -0.00013 2.64111 R25 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R26 2.63317 0.00002 0.00000 0.00011 0.00011 2.63328 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05377 R28 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R29 1.85031 0.00000 0.00000 0.00001 0.00001 1.85032 A1 1.92987 0.00001 0.00000 0.00018 0.00018 1.93005 A2 1.89423 -0.00004 0.00000 -0.00020 -0.00020 1.89404 A3 1.90024 0.00000 0.00000 -0.00016 -0.00016 1.90008 A4 1.94348 0.00001 0.00000 -0.00008 -0.00008 1.94339 A5 1.89714 0.00000 0.00000 0.00016 0.00016 1.89730 A6 1.89820 0.00001 0.00000 0.00011 0.00011 1.89831 A7 2.12777 -0.00001 0.00000 -0.00005 -0.00005 2.12772 A8 2.04003 -0.00003 0.00000 -0.00005 -0.00005 2.03998 A9 2.11537 0.00004 0.00000 0.00010 0.00010 2.11547 A10 2.14546 -0.00001 0.00000 -0.00003 -0.00003 2.14543 A11 2.05729 -0.00001 0.00000 -0.00003 -0.00003 2.05726 A12 2.08027 0.00001 0.00000 0.00006 0.00006 2.08033 A13 2.09877 -0.00001 0.00000 -0.00003 -0.00003 2.09874 A14 2.10180 0.00000 0.00000 -0.00001 -0.00001 2.10179 A15 2.08254 0.00001 0.00000 0.00004 0.00004 2.08259 A16 2.09622 0.00000 0.00000 -0.00001 -0.00001 2.09621 A17 2.09022 0.00000 0.00000 0.00001 0.00001 2.09022 A18 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A19 2.09515 0.00000 0.00000 0.00002 0.00002 2.09518 A20 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A21 2.09471 0.00000 0.00000 -0.00003 -0.00003 2.09468 A22 2.09349 0.00000 0.00000 -0.00001 -0.00001 2.09348 A23 2.09620 0.00000 0.00000 -0.00002 -0.00002 2.09618 A24 2.09350 0.00000 0.00000 0.00002 0.00002 2.09352 A25 2.10247 -0.00001 0.00000 -0.00003 -0.00003 2.10243 A26 2.06631 0.00000 0.00000 0.00001 0.00001 2.06631 A27 2.11441 0.00000 0.00000 0.00003 0.00003 2.11444 A28 2.11163 0.00001 0.00000 0.00004 0.00004 2.11168 A29 2.09374 -0.00001 0.00000 -0.00002 -0.00002 2.09372 A30 2.07705 0.00000 0.00000 -0.00002 -0.00002 2.07703 A31 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A32 2.08700 -0.00001 0.00000 -0.00013 -0.00013 2.08688 A33 2.09031 0.00001 0.00000 0.00012 0.00012 2.09042 A34 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A35 2.09145 0.00001 0.00000 0.00011 0.00011 2.09156 A36 2.09767 -0.00001 0.00000 -0.00010 -0.00010 2.09757 A37 2.08957 0.00000 0.00000 0.00000 0.00000 2.08958 A38 2.09711 -0.00001 0.00000 -0.00012 -0.00012 2.09699 A39 2.09648 0.00001 0.00000 0.00012 0.00012 2.09660 A40 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A41 2.09532 0.00001 0.00000 0.00012 0.00012 2.09545 A42 2.09056 -0.00001 0.00000 -0.00012 -0.00012 2.09044 A43 2.10258 0.00000 0.00000 0.00001 0.00001 2.10259 A44 2.08567 0.00001 0.00000 0.00006 0.00006 2.08573 A45 2.09492 -0.00001 0.00000 -0.00008 -0.00008 2.09484 A46 1.82772 0.00001 0.00000 -0.00001 -0.00001 1.82772 D1 1.24762 0.00001 0.00000 -0.00003 -0.00003 1.24759 D2 -1.88698 0.00000 0.00000 -0.00034 -0.00034 -1.88732 D3 -2.89907 0.00001 0.00000 -0.00015 -0.00015 -2.89922 D4 0.24952 0.00000 0.00000 -0.00046 -0.00046 0.24905 D5 -0.83552 0.00000 0.00000 -0.00022 -0.00022 -0.83574 D6 2.31307 -0.00001 0.00000 -0.00054 -0.00054 2.31253 D7 -2.20392 -0.00001 0.00000 -0.00009 -0.00009 -2.20401 D8 0.98001 -0.00001 0.00000 -0.00023 -0.00023 0.97978 D9 1.97184 0.00002 0.00000 0.00009 0.00009 1.97194 D10 -1.12741 0.00001 0.00000 -0.00005 -0.00005 -1.12746 D11 -0.11891 0.00000 0.00000 -0.00009 -0.00009 -0.11900 D12 3.06502 -0.00001 0.00000 -0.00023 -0.00023 3.06479 D13 -0.20904 0.00000 0.00000 0.00088 0.00088 -0.20816 D14 1.91916 0.00000 0.00000 0.00092 0.00092 1.92009 D15 -2.27389 0.00001 0.00000 0.00113 0.00113 -2.27276 D16 0.04141 0.00000 0.00000 -0.00067 -0.00067 0.04074 D17 -3.11992 0.00000 0.00000 -0.00067 -0.00067 -3.12059 D18 -3.10748 0.00000 0.00000 -0.00034 -0.00034 -3.10782 D19 0.01438 0.00000 0.00000 -0.00034 -0.00034 0.01404 D20 3.12329 0.00000 0.00000 -0.00003 -0.00003 3.12326 D21 -0.03116 0.00000 0.00000 -0.00024 -0.00024 -0.03139 D22 0.00168 0.00000 0.00000 -0.00003 -0.00003 0.00165 D23 3.13042 0.00000 0.00000 -0.00023 -0.00023 3.13018 D24 -3.12461 0.00000 0.00000 0.00011 0.00011 -3.12450 D25 0.01493 0.00000 0.00000 0.00009 0.00009 0.01502 D26 -0.00199 0.00000 0.00000 0.00011 0.00011 -0.00188 D27 3.13755 0.00000 0.00000 0.00009 0.00009 3.13764 D28 -0.00085 0.00000 0.00000 -0.00007 -0.00007 -0.00092 D29 3.13933 0.00000 0.00000 -0.00008 -0.00008 3.13925 D30 -3.12973 0.00000 0.00000 0.00013 0.00013 -3.12959 D31 0.01045 0.00000 0.00000 0.00013 0.00013 0.01058 D32 0.00030 0.00000 0.00000 0.00009 0.00009 0.00039 D33 -3.14123 0.00000 0.00000 0.00003 0.00003 -3.14120 D34 -3.13987 0.00000 0.00000 0.00009 0.00009 -3.13978 D35 0.00179 0.00000 0.00000 0.00004 0.00004 0.00182 D36 -0.00061 0.00000 0.00000 -0.00001 -0.00001 -0.00061 D37 -3.14127 0.00000 0.00000 -0.00001 -0.00001 -3.14128 D38 3.14092 0.00000 0.00000 0.00005 0.00005 3.14097 D39 0.00026 0.00000 0.00000 0.00004 0.00004 0.00030 D40 0.00146 0.00000 0.00000 -0.00009 -0.00009 0.00137 D41 -3.13802 0.00000 0.00000 -0.00007 -0.00007 -3.13809 D42 -3.14106 0.00000 0.00000 -0.00008 -0.00008 -3.14114 D43 0.00264 0.00000 0.00000 -0.00006 -0.00006 0.00258 D44 -3.11112 0.00000 0.00000 -0.00008 -0.00008 -3.11120 D45 0.01415 0.00000 0.00000 -0.00015 -0.00015 0.01400 D46 -0.01147 0.00000 0.00000 0.00006 0.00006 -0.01141 D47 3.11381 0.00000 0.00000 -0.00001 -0.00001 3.11380 D48 3.11197 0.00000 0.00000 0.00018 0.00018 3.11215 D49 -0.02324 0.00000 0.00000 0.00005 0.00005 -0.02319 D50 0.01188 0.00000 0.00000 0.00004 0.00004 0.01192 D51 -3.12333 0.00000 0.00000 -0.00009 -0.00009 -3.12343 D52 0.00301 0.00000 0.00000 -0.00007 -0.00007 0.00294 D53 3.13557 0.00000 0.00000 -0.00004 -0.00004 3.13554 D54 -3.12223 0.00000 0.00000 0.00000 0.00000 -3.12223 D55 0.01033 0.00000 0.00000 0.00004 0.00004 0.01037 D56 0.00517 0.00000 0.00000 -0.00002 -0.00002 0.00516 D57 3.14079 0.00000 0.00000 0.00004 0.00004 3.14083 D58 -3.12735 0.00000 0.00000 -0.00005 -0.00005 -3.12741 D59 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D60 -0.00475 0.00000 0.00000 0.00012 0.00012 -0.00464 D61 3.13600 0.00000 0.00000 0.00005 0.00005 3.13605 D62 -3.14037 0.00000 0.00000 0.00006 0.00006 -3.14031 D63 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D64 -0.00385 0.00000 0.00000 -0.00013 -0.00013 -0.00398 D65 3.13133 0.00000 0.00000 0.00001 0.00001 3.13133 D66 3.13857 0.00000 0.00000 -0.00006 -0.00006 3.13851 D67 -0.00943 0.00000 0.00000 0.00007 0.00007 -0.00936 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 16:46:01 2017.