Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632227/Gau-19337.inp" -scrdir="/scratch/webmo-13362/632227/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19338. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C14H12O2 benzoin P (PCM=ethanol) -------------------------------- 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 1.54765 B2 1.49046 B3 1.40032 B4 1.38998 B5 1.39184 B6 1.39422 B7 1.40181 B8 1.08216 B9 1.08319 B10 1.08349 B11 1.08311 B12 1.07937 B13 1.22064 B14 1.52286 B15 1.39774 B16 1.39001 B17 1.39292 B18 1.39057 B19 1.39428 B20 1.08128 B21 1.08369 B22 1.08338 B23 1.08351 B24 1.08368 B25 1.42119 B26 0.96455 B27 1.09457 A1 121.58483 A2 123.04108 A3 120.22747 A4 120.21195 A5 119.97879 A6 119.06523 A7 118.83439 A8 119.97158 A9 120.0125 A10 119.71514 A11 119.46129 A12 117.39154 A13 111.28856 A14 119.6273 A15 120.53279 A16 120.21022 A17 119.48222 A18 119.04711 A19 119.67067 A20 119.5226 A21 120.29009 A22 120.1425 A23 119.8914 A24 113.17521 A25 108.57752 A26 104.22208 D1 14.38597 D2 177.93719 D3 0.82109 D4 -0.41309 D5 -0.51324 D6 179.98007 D7 -179.51289 D8 179.76 D9 -179.39597 D10 -179.40682 D11 179.94662 D12 -81.92446 D13 -75.95859 D14 -178.79166 D15 0.09292 D16 0.15448 D17 -0.30354 D18 -179.35336 D19 -179.91411 D20 179.97771 D21 -179.72217 D22 179.50055 D23 42.32717 D24 68.54073 D25 161.69172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5476 estimate D2E/DX2 ! ! R2 R(1,15) 1.5229 estimate D2E/DX2 ! ! R3 R(1,26) 1.4212 estimate D2E/DX2 ! ! R4 R(1,28) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.4905 estimate D2E/DX2 ! ! R6 R(2,14) 1.2206 estimate D2E/DX2 ! ! R7 R(3,4) 1.4003 estimate D2E/DX2 ! ! R8 R(3,8) 1.4018 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,13) 1.0794 estimate D2E/DX2 ! ! R11 R(5,6) 1.3918 estimate D2E/DX2 ! ! R12 R(5,12) 1.0831 estimate D2E/DX2 ! ! R13 R(6,7) 1.3942 estimate D2E/DX2 ! ! R14 R(6,11) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3866 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.3977 estimate D2E/DX2 ! ! R19 R(15,20) 1.3943 estimate D2E/DX2 ! ! R20 R(16,17) 1.39 estimate D2E/DX2 ! ! R21 R(16,25) 1.0837 estimate D2E/DX2 ! ! R22 R(17,18) 1.3929 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3906 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3933 estimate D2E/DX2 ! ! R27 R(19,22) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.0813 estimate D2E/DX2 ! ! R29 R(26,27) 0.9646 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2886 estimate D2E/DX2 ! ! A2 A(2,1,26) 113.1752 estimate D2E/DX2 ! ! A3 A(2,1,28) 104.2221 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.8295 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.1901 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.8947 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5848 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.3915 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.0236 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.0411 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.8763 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0652 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2275 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.3108 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.4613 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2119 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7151 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0726 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9788 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0087 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0125 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9159 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1124 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9716 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5947 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.8344 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.5706 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.6273 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.3079 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0471 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5328 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.8914 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.5755 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.2102 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.6472 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1425 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.4822 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.2275 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.2901 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.3898 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0875 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.5226 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.337 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.6707 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9913 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.5775 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -81.9245 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 98.0222 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 42.3272 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -137.7262 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 161.6917 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -18.3617 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -75.9586 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 105.5884 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 157.92 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -20.533 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 37.9689 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -140.4841 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 68.5407 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -166.4158 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -47.5076 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 14.386 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -167.1463 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -165.5587 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 12.909 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 177.9372 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -1.833 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.5132 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 179.7166 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -178.7308 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 1.4495 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.2002 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.9801 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.8211 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.396 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.4068 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.3761 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.4131 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.5275 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.8047 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.2547 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.2994 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8196 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.76 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.121 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.6059 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.5776 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.5129 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.3037 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.7917 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 1.0124 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3035 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.5005 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.7309 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -0.8916 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.2691 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3534 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.0929 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.9702 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.7118 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.1655 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.1545 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.9882 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.7222 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1116 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1887 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.7002 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9777 estimate D2E/DX2 ! ! D63 D(23,18,19,22) -0.1334 estimate D2E/DX2 ! ! D64 D(18,19,20,15) -0.0246 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.5966 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.9141 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.2929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.547647 3 6 0 1.269673 0.000000 2.328292 4 6 0 2.515625 0.291649 1.759573 5 6 0 3.657692 0.316676 2.551469 6 6 0 3.572944 0.035236 3.911924 7 6 0 2.338148 -0.264548 4.485721 8 6 0 1.195267 -0.275663 3.700711 9 1 0 0.230475 -0.500248 4.136372 10 1 0 2.270130 -0.486771 5.543684 11 1 0 4.466447 0.048179 4.524650 12 1 0 4.615704 0.552860 2.104740 13 1 0 2.596755 0.502400 0.704093 14 8 0 -1.083784 0.001010 2.109225 15 6 0 0.199331 1.404875 -0.552898 16 6 0 -0.862197 2.313870 -0.529097 17 6 0 -0.708574 3.592810 -1.051441 18 6 0 0.508128 3.981444 -1.607166 19 6 0 1.565770 3.079154 -1.637945 20 6 0 1.413898 1.796998 -1.114221 21 1 0 2.238544 1.098411 -1.147413 22 1 0 2.515154 3.369544 -2.072366 23 1 0 0.628114 4.978126 -2.014537 24 1 0 -1.541156 4.285738 -1.025958 25 1 0 -1.814719 2.020804 -0.103450 26 8 0 0.965916 -0.879754 -0.559301 27 1 0 0.699115 -1.787705 -0.372741 28 1 0 -1.007317 -0.333300 -0.268916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547647 0.000000 3 C 2.651983 1.490462 0.000000 4 C 3.083752 2.541327 1.400320 0.000000 5 C 4.470905 3.806133 2.419240 1.389979 0.000000 6 C 5.298143 4.284504 2.795387 2.411698 1.391844 7 C 5.065433 3.764199 2.422008 2.787963 2.412540 8 C 3.898707 2.477971 1.401806 2.415203 2.781215 9 H 4.172882 2.646670 2.144606 3.390898 3.863302 10 H 6.010230 4.621552 3.402441 3.871137 3.394732 11 H 6.357981 5.367869 3.878875 3.392732 2.149330 12 H 5.102971 4.681958 3.398758 2.144225 1.083115 13 H 2.737022 2.776171 2.156751 1.079368 2.138429 14 O 2.371375 1.220639 2.363632 3.628013 4.772507 15 C 1.522860 2.534896 3.379432 3.457168 4.772999 16 C 2.525336 3.226491 4.250123 4.553798 5.823064 17 C 3.809972 4.490615 5.314541 5.403233 6.540511 18 C 4.323549 5.105188 5.649751 5.383268 6.375306 19 C 3.823047 4.699024 5.029901 4.496170 5.436783 20 C 2.543580 3.509110 3.885988 3.426160 4.545684 21 H 2.744839 3.671639 3.771703 3.029555 4.038170 22 H 4.687700 5.548363 5.680744 4.914998 5.657318 23 H 5.406905 6.153489 6.637281 6.306320 7.194155 24 H 4.668544 5.231267 6.125301 6.337934 7.455163 25 H 2.718006 3.178518 4.417068 5.021226 6.316638 26 O 1.421189 2.479151 3.033880 3.025055 4.284156 27 H 1.955400 2.715243 3.288922 3.488579 4.661824 28 H 1.094574 2.103730 3.470053 4.112962 5.489932 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407201 1.386556 0.000000 9 H 3.392524 2.149391 1.082157 0.000000 10 H 2.152314 1.083188 2.143932 2.478084 0.000000 11 H 1.083489 2.151504 3.388859 4.288938 2.479599 12 H 2.149697 3.394774 3.864319 4.946393 4.290558 13 H 3.385464 3.867273 3.398422 4.287788 4.950433 14 O 4.993597 4.174670 2.793466 2.467360 4.825161 15 C 5.761233 5.722690 4.680735 5.061592 6.710800 16 C 6.677224 6.483737 5.369369 5.556959 7.384696 17 C 7.458064 7.404180 6.416591 6.674455 8.307306 18 C 7.444865 7.648575 6.838763 7.290466 8.614189 19 C 6.640424 7.019701 6.316116 6.923718 8.049083 20 C 5.746949 6.038506 5.246646 5.852056 7.090588 21 H 5.339275 5.796531 5.145951 5.874218 6.876378 22 H 6.931685 7.499764 6.953996 7.664430 8.540224 23 H 8.259971 8.524271 7.783831 8.246477 9.470376 24 H 8.282721 8.132202 7.115883 7.259063 8.970114 25 H 7.006612 6.597698 5.367068 5.339907 7.407026 26 O 5.256011 5.264384 4.308739 4.768044 6.253146 27 H 5.471778 5.348933 4.373265 4.712671 6.258163 28 H 6.212410 5.814072 4.540115 4.578926 6.674694 11 12 13 14 15 11 H 0.000000 12 H 2.476479 0.000000 13 H 4.277700 2.457746 0.000000 14 O 6.053228 5.726144 3.971418 0.000000 15 C 6.769814 5.224300 2.853441 3.271715 0.000000 16 C 7.685582 6.328164 4.094696 3.515561 1.397742 17 C 8.392737 6.895702 4.853631 4.799127 2.420722 18 C 8.290840 6.511960 4.669907 5.673589 2.800990 19 C 7.455087 5.449032 3.631492 5.525974 2.418200 20 C 6.646299 4.707563 2.526143 4.455849 1.394279 21 H 6.183756 4.065097 1.977781 4.779942 2.146102 22 H 7.639348 5.458410 3.991980 6.464139 3.395842 23 H 9.044233 7.242396 5.594517 6.686381 3.884375 24 H 9.211810 7.851279 5.867626 5.328927 3.398891 25 H 8.047583 6.955667 4.734847 3.083790 2.153548 26 O 6.241901 4.740300 2.483173 3.478224 2.409818 27 H 6.445750 5.191900 3.163098 3.540958 3.236481 28 H 7.286007 6.167487 3.825504 2.402741 2.134924 16 17 18 19 20 16 C 0.000000 17 C 1.390011 0.000000 18 C 2.412639 1.392922 0.000000 19 C 2.776730 2.404260 1.390569 0.000000 20 C 2.406270 2.780965 2.415620 1.393297 0.000000 21 H 3.387366 3.862219 3.393758 2.148625 1.081280 22 H 3.860393 3.388887 2.149183 1.083688 2.145626 23 H 3.394970 2.152531 1.083384 2.151073 3.398176 24 H 2.143857 1.083510 2.151735 3.388711 3.864448 25 H 1.083679 2.143233 3.391296 3.860374 3.390533 26 O 3.679965 4.801035 4.993880 4.146836 2.770131 27 H 4.391476 5.602871 5.902827 5.102759 3.729719 28 H 2.663881 4.014465 4.764924 4.487745 3.333915 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289240 2.480282 0.000000 24 H 4.945699 4.288127 2.482423 0.000000 25 H 4.285978 4.944040 4.285492 2.460851 0.000000 26 O 2.424581 4.769281 6.045377 5.760685 4.043880 27 H 3.361491 5.725727 6.962543 6.506322 4.571282 28 H 3.654746 5.419529 5.825210 4.711009 2.494209 26 27 28 26 O 0.000000 27 H 0.964554 0.000000 28 H 2.067991 2.244546 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 0.644227 -1.196927 0.977461 2 6 0 -0.574636 -1.399884 0.045585 3 6 0 -1.647472 -0.371887 -0.071558 4 6 0 -1.503336 0.939138 0.398903 5 6 0 -2.526494 1.862968 0.220786 6 6 0 -3.707971 1.486369 -0.411286 7 6 0 -3.864195 0.181062 -0.875616 8 6 0 -2.839215 -0.738329 -0.712284 9 1 0 -2.946483 -1.752346 -1.074674 10 1 0 -4.783891 -0.115149 -1.365221 11 1 0 -4.506391 2.207133 -0.541564 12 1 0 -2.402269 2.877459 0.579275 13 1 0 -0.596057 1.241694 0.899244 14 8 0 -0.625434 -2.437965 -0.594545 15 6 0 1.709650 -0.334272 0.314285 16 6 0 2.527995 -0.886029 -0.675440 17 6 0 3.522926 -0.122996 -1.275460 18 6 0 3.715836 1.202581 -0.893542 19 6 0 2.907739 1.754717 0.094287 20 6 0 1.909482 0.991660 0.696369 21 1 0 1.289111 1.425518 1.468427 22 1 0 3.052465 2.783553 0.402396 23 1 0 4.491334 1.797493 -1.360881 24 1 0 4.149404 -0.565377 -2.040847 25 1 0 2.389973 -1.917674 -0.977136 26 8 0 0.296721 -0.647314 2.241163 27 1 0 -0.207582 -1.305279 2.734239 28 1 0 1.052881 -2.203817 1.108862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9533667 0.3458695 0.3104341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0326246349 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.66D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.64D-07 NBFU= 503 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14022732. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 349. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2127 984. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-12 for 1274 1273. Error on total polarization charges = 0.01781 SCF Done: E(RB3LYP) = -691.367016522 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14666 -19.12997 -10.27633 -10.24785 -10.19677 Alpha occ. eigenvalues -- -10.19674 -10.19035 -10.19025 -10.18886 -10.18550 Alpha occ. eigenvalues -- -10.18533 -10.18279 -10.18204 -10.18156 -10.18141 Alpha occ. eigenvalues -- -10.18026 -1.06585 -1.04663 -0.87558 -0.87138 Alpha occ. eigenvalues -- -0.79106 -0.77370 -0.76358 -0.75807 -0.71061 Alpha occ. eigenvalues -- -0.64748 -0.62428 -0.61995 -0.60143 -0.57145 Alpha occ. eigenvalues -- -0.55194 -0.52799 -0.51049 -0.49063 -0.47504 Alpha occ. eigenvalues -- -0.46765 -0.45740 -0.45222 -0.44565 -0.44250 Alpha occ. eigenvalues -- -0.43574 -0.42890 -0.41336 -0.38578 -0.37925 Alpha occ. eigenvalues -- -0.37635 -0.36982 -0.36060 -0.35453 -0.35204 Alpha occ. eigenvalues -- -0.32007 -0.28138 -0.27193 -0.27037 -0.26551 Alpha occ. eigenvalues -- -0.25265 Alpha virt. eigenvalues -- -0.08072 -0.02862 -0.02311 -0.02126 -0.00321 Alpha virt. eigenvalues -- 0.00760 0.01237 0.01727 0.02235 0.03290 Alpha virt. eigenvalues -- 0.03454 0.03981 0.04230 0.04667 0.05578 Alpha virt. eigenvalues -- 0.05768 0.06518 0.07061 0.07150 0.07776 Alpha virt. eigenvalues -- 0.08720 0.08871 0.09535 0.10582 0.10773 Alpha virt. eigenvalues -- 0.11210 0.12021 0.12257 0.12520 0.12834 Alpha virt. eigenvalues -- 0.13052 0.13620 0.13977 0.14297 0.14613 Alpha virt. eigenvalues -- 0.14676 0.15218 0.15908 0.16373 0.16822 Alpha virt. eigenvalues -- 0.17127 0.17407 0.17523 0.18199 0.18641 Alpha virt. eigenvalues -- 0.19055 0.19195 0.19573 0.19879 0.20257 Alpha virt. eigenvalues -- 0.20444 0.20761 0.20969 0.21326 0.21738 Alpha virt. eigenvalues -- 0.21930 0.22688 0.22964 0.23246 0.23388 Alpha virt. eigenvalues -- 0.23650 0.23908 0.24233 0.24727 0.24920 Alpha virt. eigenvalues -- 0.25680 0.26152 0.26745 0.27024 0.27513 Alpha virt. eigenvalues -- 0.27821 0.28011 0.28419 0.28824 0.29469 Alpha virt. eigenvalues -- 0.29954 0.30508 0.30954 0.31454 0.32081 Alpha virt. eigenvalues -- 0.32388 0.32980 0.33169 0.33453 0.34483 Alpha virt. eigenvalues -- 0.34883 0.35837 0.36458 0.37690 0.38618 Alpha virt. eigenvalues -- 0.41166 0.42032 0.43235 0.43540 0.44489 Alpha virt. eigenvalues -- 0.45556 0.47856 0.48108 0.48957 0.49369 Alpha virt. eigenvalues -- 0.50199 0.50839 0.50908 0.51437 0.51792 Alpha virt. eigenvalues -- 0.52556 0.53189 0.53346 0.53617 0.53660 Alpha virt. eigenvalues -- 0.54504 0.55455 0.55851 0.57201 0.57991 Alpha virt. eigenvalues -- 0.59208 0.59458 0.60407 0.60662 0.61475 Alpha virt. eigenvalues -- 0.61703 0.62096 0.62882 0.63588 0.63962 Alpha virt. eigenvalues -- 0.64207 0.64466 0.64613 0.65675 0.66252 Alpha virt. eigenvalues -- 0.66286 0.66537 0.67880 0.68166 0.68941 Alpha virt. eigenvalues -- 0.70167 0.70343 0.70829 0.71572 0.72304 Alpha virt. eigenvalues -- 0.72604 0.73611 0.74243 0.75610 0.75925 Alpha virt. eigenvalues -- 0.76482 0.76764 0.77811 0.78127 0.78613 Alpha virt. eigenvalues -- 0.79299 0.79420 0.80554 0.80718 0.80812 Alpha virt. eigenvalues -- 0.81298 0.81519 0.81875 0.82035 0.83114 Alpha virt. eigenvalues -- 0.83519 0.84050 0.84579 0.85262 0.87124 Alpha virt. eigenvalues -- 0.88230 0.88630 0.89061 0.91616 0.93690 Alpha virt. eigenvalues -- 0.94316 0.96334 0.98110 0.99158 1.00871 Alpha virt. eigenvalues -- 1.02108 1.03173 1.03942 1.05587 1.07702 Alpha virt. eigenvalues -- 1.08185 1.08740 1.10838 1.11838 1.12935 Alpha virt. eigenvalues -- 1.13312 1.15211 1.15705 1.17474 1.18378 Alpha virt. eigenvalues -- 1.19294 1.20059 1.20819 1.21625 1.22868 Alpha virt. eigenvalues -- 1.22940 1.24306 1.24350 1.25263 1.27024 Alpha virt. eigenvalues -- 1.29108 1.29480 1.30319 1.31079 1.31334 Alpha virt. eigenvalues -- 1.32417 1.32642 1.33321 1.34089 1.34270 Alpha virt. eigenvalues -- 1.34741 1.36035 1.36341 1.36785 1.37848 Alpha virt. eigenvalues -- 1.39431 1.41887 1.42604 1.44228 1.46455 Alpha virt. eigenvalues -- 1.48017 1.48923 1.49070 1.50171 1.50760 Alpha virt. eigenvalues -- 1.52041 1.53642 1.55316 1.56022 1.56543 Alpha virt. eigenvalues -- 1.57341 1.58647 1.60630 1.61221 1.62797 Alpha virt. eigenvalues -- 1.64405 1.65220 1.66216 1.67070 1.68767 Alpha virt. eigenvalues -- 1.71235 1.74693 1.75573 1.76207 1.78200 Alpha virt. eigenvalues -- 1.79177 1.80162 1.81070 1.83366 1.85460 Alpha virt. eigenvalues -- 1.87283 1.90560 1.92903 1.96321 1.97300 Alpha virt. eigenvalues -- 1.99227 2.00067 2.01194 2.02757 2.06947 Alpha virt. eigenvalues -- 2.10089 2.13019 2.14640 2.18213 2.20609 Alpha virt. eigenvalues -- 2.21805 2.23342 2.24593 2.31594 2.33227 Alpha virt. eigenvalues -- 2.34017 2.34510 2.35469 2.40001 2.42569 Alpha virt. eigenvalues -- 2.43859 2.47575 2.54014 2.59268 2.60656 Alpha virt. eigenvalues -- 2.61945 2.63971 2.64761 2.65443 2.66530 Alpha virt. eigenvalues -- 2.66803 2.67336 2.69096 2.70988 2.73685 Alpha virt. eigenvalues -- 2.74215 2.75211 2.76048 2.76503 2.77452 Alpha virt. eigenvalues -- 2.78730 2.80467 2.82819 2.83750 2.83906 Alpha virt. eigenvalues -- 2.84756 2.85978 2.86992 2.88916 2.91082 Alpha virt. eigenvalues -- 2.92196 2.93742 2.96695 2.97714 2.98568 Alpha virt. eigenvalues -- 3.00975 3.01581 3.05289 3.06338 3.09346 Alpha virt. eigenvalues -- 3.10573 3.11493 3.11615 3.13065 3.13774 Alpha virt. eigenvalues -- 3.15293 3.17050 3.17501 3.19034 3.19848 Alpha virt. eigenvalues -- 3.21575 3.22993 3.26347 3.28251 3.28486 Alpha virt. eigenvalues -- 3.29289 3.29817 3.30620 3.30920 3.31899 Alpha virt. eigenvalues -- 3.33206 3.34118 3.35621 3.37489 3.38725 Alpha virt. eigenvalues -- 3.40172 3.40937 3.41884 3.43056 3.44281 Alpha virt. eigenvalues -- 3.46106 3.47430 3.47579 3.49162 3.49797 Alpha virt. eigenvalues -- 3.50824 3.52691 3.54712 3.55702 3.56520 Alpha virt. eigenvalues -- 3.57273 3.58287 3.58923 3.59151 3.60275 Alpha virt. eigenvalues -- 3.61097 3.62116 3.62720 3.64299 3.65114 Alpha virt. eigenvalues -- 3.65818 3.66053 3.67855 3.68714 3.70152 Alpha virt. eigenvalues -- 3.72366 3.74610 3.75213 3.75426 3.76159 Alpha virt. eigenvalues -- 3.77068 3.77499 3.78710 3.80629 3.81744 Alpha virt. eigenvalues -- 3.84480 3.87035 3.87305 3.89027 3.90194 Alpha virt. eigenvalues -- 3.91404 3.91730 3.93913 3.94249 3.95142 Alpha virt. eigenvalues -- 3.95654 3.96697 3.97388 4.00716 4.04301 Alpha virt. eigenvalues -- 4.06748 4.09100 4.09859 4.12393 4.15943 Alpha virt. eigenvalues -- 4.18988 4.27970 4.32540 4.53023 4.53906 Alpha virt. eigenvalues -- 4.56352 4.58155 4.65368 4.65616 4.82542 Alpha virt. eigenvalues -- 4.83027 4.86854 4.90936 5.11079 5.17500 Alpha virt. eigenvalues -- 5.29155 5.29452 5.41590 5.50595 5.84982 Alpha virt. eigenvalues -- 6.05030 6.81952 6.87727 6.91441 7.02034 Alpha virt. eigenvalues -- 7.04869 7.07018 7.19400 7.25347 7.29275 Alpha virt. eigenvalues -- 7.36425 23.66413 23.67935 23.90370 23.97227 Alpha virt. eigenvalues -- 23.99950 24.00606 24.05248 24.07442 24.09543 Alpha virt. eigenvalues -- 24.10694 24.13662 24.13875 24.18247 24.20517 Alpha virt. eigenvalues -- 50.01462 50.04553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.121047 -1.002795 0.024172 -0.249498 -0.026900 -0.034035 2 C -1.002795 8.132725 -2.300883 0.582165 0.012513 0.052191 3 C 0.024172 -2.300883 9.030543 -1.022254 -0.035368 -0.591233 4 C -0.249498 0.582165 -1.022254 9.002180 -0.490440 0.392792 5 C -0.026900 0.012513 -0.035368 -0.490440 5.642815 0.343956 6 C -0.034035 0.052191 -0.591233 0.392792 0.343956 5.371322 7 C -0.033133 -0.188319 -0.095480 -0.594087 0.044409 0.277441 8 C -0.163471 0.157781 0.198714 -1.457132 0.271248 -0.074749 9 H 0.005431 -0.000374 -0.074595 0.000964 0.004704 0.019527 10 H 0.000452 0.004613 0.000526 -0.001072 0.013681 -0.063074 11 H -0.000018 0.000701 0.007609 0.001311 -0.049243 0.430798 12 H 0.001570 -0.000674 0.038665 -0.050206 0.418688 -0.081717 13 H 0.029704 0.018253 -0.127271 0.438817 -0.034961 0.018086 14 O -0.041751 0.390218 0.018604 -0.032013 -0.003731 -0.004320 15 C -2.095587 0.558309 -0.397561 0.826292 -0.085289 0.044384 16 C 0.719025 -0.341173 -0.045836 -0.196050 0.028434 0.000524 17 C -0.507385 0.082362 -0.091587 0.086542 0.008741 0.002289 18 C 0.071173 -0.009057 0.057153 -0.057382 0.005451 -0.001666 19 C -0.728281 -0.102542 -0.062087 0.133062 0.033509 0.008270 20 C 0.390470 -0.008279 0.768137 -0.576525 0.006177 -0.053061 21 H 0.014162 -0.001547 -0.003295 -0.011745 0.003215 0.000365 22 H 0.002551 0.001101 -0.001402 0.001001 -0.000365 -0.000016 23 H 0.000679 -0.000777 0.000426 -0.000229 -0.000147 -0.000005 24 H 0.004550 -0.000104 -0.000576 0.000125 0.000030 0.000001 25 H -0.004119 0.009693 -0.002458 0.000392 -0.000686 0.000074 26 O -0.158909 -0.227712 0.249699 -0.103622 0.017747 -0.012915 27 H 0.186405 -0.013278 0.029588 -0.050740 0.000484 -0.001467 28 H 0.432409 -0.152998 0.051523 -0.012812 0.001513 -0.000517 7 8 9 10 11 12 1 C -0.033133 -0.163471 0.005431 0.000452 -0.000018 0.001570 2 C -0.188319 0.157781 -0.000374 0.004613 0.000701 -0.000674 3 C -0.095480 0.198714 -0.074595 0.000526 0.007609 0.038665 4 C -0.594087 -1.457132 0.000964 -0.001072 0.001311 -0.050206 5 C 0.044409 0.271248 0.004704 0.013681 -0.049243 0.418688 6 C 0.277441 -0.074749 0.019527 -0.063074 0.430798 -0.081717 7 C 5.820474 0.678372 -0.030526 0.419321 -0.057840 0.014454 8 C 0.678372 6.037784 0.414108 -0.030453 0.009612 0.004078 9 H -0.030526 0.414108 0.534770 -0.005414 -0.000321 0.000087 10 H 0.419321 -0.030453 -0.005414 0.556086 -0.005152 -0.000339 11 H -0.057840 0.009612 -0.000321 -0.005152 0.554589 -0.005067 12 H 0.014454 0.004078 0.000087 -0.000339 -0.005067 0.555879 13 H -0.007043 -0.002306 -0.000333 0.000110 -0.000412 -0.005140 14 O 0.011307 -0.075799 0.009507 0.000149 0.000001 0.000031 15 C -0.075896 -0.289931 -0.002358 -0.000085 -0.000013 -0.000348 16 C -0.019501 0.086830 0.002223 0.000007 0.000020 0.000102 17 C -0.006019 -0.033614 -0.000125 0.000009 -0.000008 -0.000036 18 C 0.002686 0.020813 0.000041 -0.000003 0.000006 0.000037 19 C -0.003942 -0.068383 -0.000212 0.000006 -0.000024 0.000267 20 C 0.084752 0.172860 -0.001299 -0.000108 0.000075 0.000268 21 H -0.000252 -0.000873 -0.000001 0.000000 -0.000000 0.000018 22 H 0.000016 -0.000043 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 -0.000016 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000009 -0.000147 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000053 0.000939 -0.000004 0.000000 -0.000000 0.000000 26 O 0.022572 0.002857 -0.000195 -0.000019 0.000014 -0.000188 27 H 0.003558 0.024837 0.000029 -0.000000 0.000000 -0.000003 28 H 0.002469 0.003623 -0.000004 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.029704 -0.041751 -2.095587 0.719025 -0.507385 0.071173 2 C 0.018253 0.390218 0.558309 -0.341173 0.082362 -0.009057 3 C -0.127271 0.018604 -0.397561 -0.045836 -0.091587 0.057153 4 C 0.438817 -0.032013 0.826292 -0.196050 0.086542 -0.057382 5 C -0.034961 -0.003731 -0.085289 0.028434 0.008741 0.005451 6 C 0.018086 -0.004320 0.044384 0.000524 0.002289 -0.001666 7 C -0.007043 0.011307 -0.075896 -0.019501 -0.006019 0.002686 8 C -0.002306 -0.075799 -0.289931 0.086830 -0.033614 0.020813 9 H -0.000333 0.009507 -0.002358 0.002223 -0.000125 0.000041 10 H 0.000110 0.000149 -0.000085 0.000007 0.000009 -0.000003 11 H -0.000412 0.000001 -0.000013 0.000020 -0.000008 0.000006 12 H -0.005140 0.000031 -0.000348 0.000102 -0.000036 0.000037 13 H 0.590594 0.000037 0.029224 0.010821 0.001047 -0.003141 14 O 0.000037 8.218453 0.023142 -0.073772 0.004887 0.000336 15 C 0.029224 0.023142 9.024126 -1.211432 0.809110 -0.823253 16 C 0.010821 -0.073772 -1.211432 7.562016 -0.292861 0.336713 17 C 0.001047 0.004887 0.809110 -0.292861 6.000970 0.077799 18 C -0.003141 0.000336 -0.823253 0.336713 0.077799 5.455063 19 C -0.005931 0.004230 1.112390 -0.342673 0.762651 0.078071 20 C -0.035876 0.016196 -1.884644 -0.560278 -0.974277 0.525329 21 H 0.007170 -0.000070 -0.127113 -0.002748 -0.007632 0.025305 22 H -0.000063 -0.000006 0.032009 -0.002381 0.023165 -0.084603 23 H -0.000004 0.000001 -0.010992 0.038135 -0.088703 0.465096 24 H 0.000003 -0.000011 0.014543 -0.063656 0.450261 -0.077629 25 H -0.000014 -0.000069 -0.081176 0.457078 -0.075326 0.027475 26 O -0.017359 0.007823 0.224140 0.075815 0.016384 -0.002480 27 H 0.000127 -0.001887 -0.109981 0.002923 -0.003268 0.000888 28 H -0.000101 0.000610 -0.039117 -0.004219 0.008458 -0.000435 19 20 21 22 23 24 1 C -0.728281 0.390470 0.014162 0.002551 0.000679 0.004550 2 C -0.102542 -0.008279 -0.001547 0.001101 -0.000777 -0.000104 3 C -0.062087 0.768137 -0.003295 -0.001402 0.000426 -0.000576 4 C 0.133062 -0.576525 -0.011745 0.001001 -0.000229 0.000125 5 C 0.033509 0.006177 0.003215 -0.000365 -0.000147 0.000030 6 C 0.008270 -0.053061 0.000365 -0.000016 -0.000005 0.000001 7 C -0.003942 0.084752 -0.000252 0.000016 -0.000001 -0.000009 8 C -0.068383 0.172860 -0.000873 -0.000043 -0.000016 -0.000147 9 H -0.000212 -0.001299 -0.000001 -0.000000 0.000000 -0.000000 10 H 0.000006 -0.000108 0.000000 0.000000 -0.000000 0.000000 11 H -0.000024 0.000075 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000267 0.000268 0.000018 0.000000 -0.000000 -0.000000 13 H -0.005931 -0.035876 0.007170 -0.000063 -0.000004 0.000003 14 O 0.004230 0.016196 -0.000070 -0.000006 0.000001 -0.000011 15 C 1.112390 -1.884644 -0.127113 0.032009 -0.010992 0.014543 16 C -0.342673 -0.560278 -0.002748 -0.002381 0.038135 -0.063656 17 C 0.762651 -0.974277 -0.007632 0.023165 -0.088703 0.450261 18 C 0.078071 0.525329 0.025305 -0.084603 0.465096 -0.077629 19 C 7.073429 -2.008867 -0.057125 0.453433 -0.085430 0.026641 20 C -2.008867 10.059432 0.507574 -0.081678 0.024815 -0.011844 21 H -0.057125 0.507574 0.533631 -0.004951 -0.000352 0.000083 22 H 0.453433 -0.081678 -0.004951 0.561556 -0.005213 -0.000362 23 H -0.085430 0.024815 -0.000352 -0.005213 0.561460 -0.005012 24 H 0.026641 -0.011844 0.000083 -0.000362 -0.005012 0.561020 25 H -0.011417 0.023475 -0.000320 0.000085 -0.000361 -0.005360 26 O 0.141187 -0.188158 0.001324 -0.000040 -0.000009 0.000020 27 H -0.023684 0.012059 -0.000778 -0.000002 -0.000000 -0.000001 28 H 0.015057 0.017875 -0.000488 0.000017 -0.000001 -0.000052 25 26 27 28 1 C -0.004119 -0.158909 0.186405 0.432409 2 C 0.009693 -0.227712 -0.013278 -0.152998 3 C -0.002458 0.249699 0.029588 0.051523 4 C 0.000392 -0.103622 -0.050740 -0.012812 5 C -0.000686 0.017747 0.000484 0.001513 6 C 0.000074 -0.012915 -0.001467 -0.000517 7 C 0.000053 0.022572 0.003558 0.002469 8 C 0.000939 0.002857 0.024837 0.003623 9 H -0.000004 -0.000195 0.000029 -0.000004 10 H 0.000000 -0.000019 -0.000000 -0.000001 11 H -0.000000 0.000014 0.000000 0.000000 12 H 0.000000 -0.000188 -0.000003 -0.000001 13 H -0.000014 -0.017359 0.000127 -0.000101 14 O -0.000069 0.007823 -0.001887 0.000610 15 C -0.081176 0.224140 -0.109981 -0.039117 16 C 0.457078 0.075815 0.002923 -0.004219 17 C -0.075326 0.016384 -0.003268 0.008458 18 C 0.027475 -0.002480 0.000888 -0.000435 19 C -0.011417 0.141187 -0.023684 0.015057 20 C 0.023475 -0.188158 0.012059 0.017875 21 H -0.000320 0.001324 -0.000778 -0.000488 22 H 0.000085 -0.000040 -0.000002 0.000017 23 H -0.000361 -0.000009 -0.000000 -0.000001 24 H -0.005360 0.000020 -0.000001 -0.000052 25 H 0.543594 0.000465 -0.000087 0.002241 26 O 0.000465 8.177924 0.219605 -0.034153 27 H -0.000087 0.219605 0.456823 -0.012423 28 H 0.002241 -0.034153 -0.012423 0.573570 Mulliken charges: 1 1 C 0.042083 2 C 0.347888 3 C 0.376529 4 C -0.559834 5 C -0.130185 6 C -0.043243 7 C -0.269834 8 C 0.112462 9 H 0.124371 10 H 0.110761 11 H 0.113363 12 H 0.109576 13 H 0.095959 14 O -0.472105 15 C 0.537110 16 C -0.164084 17 C -0.253835 18 C -0.089785 19 C -0.341604 20 C -0.224597 21 H 0.126445 22 H 0.106189 23 H 0.106639 24 H 0.107486 25 H 0.115834 26 O -0.411817 27 H 0.280272 28 H 0.147955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190038 2 C 0.347888 3 C 0.376529 4 C -0.463875 5 C -0.020609 6 C 0.070120 7 C -0.159072 8 C 0.236833 14 O -0.472105 15 C 0.537110 16 C -0.048250 17 C -0.146349 18 C 0.016853 19 C -0.235416 20 C -0.098152 26 O -0.131544 Electronic spatial extent (au): = 3741.8868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0514 Y= 2.1820 Z= 1.1633 Tot= 2.6869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9430 YY= -90.4869 ZZ= -93.3119 XY= -2.3672 XZ= -3.7673 YZ= -4.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3043 YY= -2.2396 ZZ= -5.0647 XY= -2.3672 XZ= -3.7673 YZ= -4.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.5425 YYY= 25.5088 ZZZ= 17.2953 XYY= 4.1491 XXY= 16.4515 XXZ= -38.3898 XZZ= -1.0235 YZZ= -17.5329 YYZ= 23.9587 XYZ= 3.4766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3340.5756 YYYY= -1032.2910 ZZZZ= -544.9856 XXXY= -6.3862 XXXZ= -6.8884 YYYX= -22.5132 YYYZ= -21.9782 ZZZX= -33.6128 ZZZY= -32.6976 XXYY= -679.9949 XXZZ= -676.3460 YYZZ= -244.5524 XXYZ= -0.3107 YYXZ= -8.2749 ZZXY= 10.1674 N-N= 1.011032624635D+03 E-N=-3.632836310162D+03 KE= 6.885229057394D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002099519 0.000982205 -0.000709507 2 6 -0.000482224 0.000646035 0.000628577 3 6 0.000068093 0.000059791 0.000311737 4 6 0.000364832 -0.000737665 0.000345821 5 6 -0.000070533 -0.000019643 0.000023590 6 6 0.000007391 0.000064604 0.000046619 7 6 0.000056003 -0.000023310 0.000002652 8 6 -0.000001852 0.000069204 -0.000040440 9 1 -0.000009240 0.000017329 0.000003427 10 1 0.000004236 -0.000012832 -0.000000700 11 1 0.000002327 -0.000002177 0.000005927 12 1 0.000031201 -0.000015963 -0.000010579 13 1 0.000625603 -0.001051366 0.003083510 14 8 0.000283451 0.000095257 -0.000207137 15 6 -0.000611485 -0.001951705 -0.001460045 16 6 0.000757593 -0.000787147 0.000778156 17 6 0.000243661 0.000790763 0.000598364 18 6 -0.000582390 -0.000203717 0.000320929 19 6 0.001046339 -0.000973314 0.000019784 20 6 -0.001208795 0.002182341 -0.000812820 21 1 -0.000286829 0.000643205 -0.002613649 22 1 -0.000050407 0.000015202 -0.000017266 23 1 -0.000008220 -0.000102402 -0.000102614 24 1 -0.000006392 -0.000045917 -0.000138795 25 1 -0.000190205 -0.000460407 -0.000138334 26 8 0.001254101 0.000203362 -0.000646603 27 1 0.000290312 -0.000218760 0.000311223 28 1 0.000572947 0.000837027 0.000418175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083510 RMS 0.000761086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012290275 RMS 0.001923154 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 0.00464 0.00506 0.00892 0.01411 Eigenvalues --- 0.01465 0.01715 0.02092 0.02145 0.02147 Eigenvalues --- 0.02165 0.02170 0.02172 0.02180 0.02185 Eigenvalues --- 0.02192 0.02193 0.02198 0.02201 0.02202 Eigenvalues --- 0.02207 0.02210 0.02225 0.05353 0.06479 Eigenvalues --- 0.07924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18704 0.20632 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.23471 0.23475 Eigenvalues --- 0.24991 0.24991 0.25000 0.25000 0.27852 Eigenvalues --- 0.30093 0.33399 0.34289 0.35552 0.35553 Eigenvalues --- 0.35574 0.35576 0.35588 0.35612 0.35621 Eigenvalues --- 0.35735 0.35840 0.36071 0.41953 0.42282 Eigenvalues --- 0.42366 0.42466 0.42496 0.45891 0.46185 Eigenvalues --- 0.46352 0.46700 0.46945 0.46991 0.47193 Eigenvalues --- 0.47681 0.54505 0.95101 RFO step: Lambda=-6.68004350D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.28382257 RMS(Int)= 0.01195915 Iteration 2 RMS(Cart)= 0.02993003 RMS(Int)= 0.00022662 Iteration 3 RMS(Cart)= 0.00044644 RMS(Int)= 0.00019425 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92463 0.00419 0.00000 0.01469 0.01469 2.93932 R2 2.87779 0.00036 0.00000 0.00116 0.00116 2.87895 R3 2.68566 0.00119 0.00000 0.00277 0.00277 2.68843 R4 2.06845 -0.00088 0.00000 -0.00253 -0.00253 2.06591 R5 2.81657 0.00289 0.00000 0.00849 0.00849 2.82506 R6 2.30667 -0.00035 0.00000 -0.00036 -0.00036 2.30631 R7 2.64622 -0.00025 0.00000 -0.00056 -0.00055 2.64567 R8 2.64903 0.00053 0.00000 0.00115 0.00115 2.65018 R9 2.62668 0.00011 0.00000 0.00022 0.00022 2.62690 R10 2.03971 -0.00317 0.00000 -0.00864 -0.00864 2.03107 R11 2.63020 -0.00054 0.00000 -0.00114 -0.00114 2.62906 R12 2.04679 0.00003 0.00000 0.00008 0.00008 2.04687 R13 2.63468 -0.00068 0.00000 -0.00143 -0.00143 2.63325 R14 2.04750 0.00001 0.00000 0.00001 0.00001 2.04751 R15 2.62021 -0.00005 0.00000 -0.00009 -0.00010 2.62012 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04498 0.00001 0.00000 0.00002 0.00002 2.04500 R18 2.64135 -0.00075 0.00000 -0.00161 -0.00162 2.63973 R19 2.63481 0.00132 0.00000 0.00283 0.00284 2.63765 R20 2.62674 0.00017 0.00000 0.00032 0.00030 2.62704 R21 2.04786 0.00024 0.00000 0.00066 0.00066 2.04851 R22 2.63224 -0.00054 0.00000 -0.00118 -0.00119 2.63105 R23 2.04754 -0.00003 0.00000 -0.00008 -0.00008 2.04746 R24 2.62779 0.00009 0.00000 0.00018 0.00019 2.62798 R25 2.04730 -0.00006 0.00000 -0.00016 -0.00016 2.04714 R26 2.63295 -0.00083 0.00000 -0.00172 -0.00170 2.63125 R27 2.04787 -0.00003 0.00000 -0.00009 -0.00009 2.04778 R28 2.04332 -0.00055 0.00000 -0.00152 -0.00152 2.04181 R29 1.82274 0.00019 0.00000 0.00034 0.00034 1.82308 A1 1.94235 0.00334 0.00000 0.02289 0.02230 1.96466 A2 1.97528 0.00073 0.00000 0.01903 0.01839 1.99367 A3 1.81902 -0.00286 0.00000 -0.03518 -0.03500 1.78402 A4 1.91689 -0.00051 0.00000 0.01340 0.01268 1.92957 A5 1.88827 -0.00234 0.00000 -0.03272 -0.03255 1.85572 A6 1.91802 0.00138 0.00000 0.00758 0.00785 1.92587 A7 2.12206 0.01229 0.00000 0.04790 0.04685 2.16891 A8 2.04887 -0.00621 0.00000 -0.02416 -0.02522 2.02365 A9 2.11226 -0.00608 0.00000 -0.02367 -0.02472 2.08754 A10 2.14747 0.00673 0.00000 0.02640 0.02637 2.17384 A11 2.05733 -0.00482 0.00000 -0.01858 -0.01862 2.03871 A12 2.07808 -0.00190 0.00000 -0.00748 -0.00750 2.07058 A13 2.09837 0.00093 0.00000 0.00388 0.00388 2.10224 A14 2.09982 0.00035 0.00000 0.00294 0.00292 2.10274 A15 2.08499 -0.00128 0.00000 -0.00679 -0.00680 2.07819 A16 2.09809 0.00031 0.00000 0.00115 0.00114 2.09924 A17 2.08942 -0.00015 0.00000 -0.00054 -0.00054 2.08888 A18 2.09566 -0.00016 0.00000 -0.00062 -0.00062 2.09505 A19 2.09402 -0.00051 0.00000 -0.00244 -0.00245 2.09158 A20 2.09455 0.00026 0.00000 0.00124 0.00124 2.09579 A21 2.09461 0.00025 0.00000 0.00119 0.00119 2.09581 A22 2.09293 -0.00003 0.00000 -0.00027 -0.00027 2.09265 A23 2.09636 0.00001 0.00000 0.00012 0.00012 2.09648 A24 2.09390 0.00002 0.00000 0.00015 0.00015 2.09405 A25 2.10477 0.00120 0.00000 0.00514 0.00515 2.10992 A26 2.07405 -0.00060 0.00000 -0.00259 -0.00259 2.07146 A27 2.10435 -0.00060 0.00000 -0.00255 -0.00255 2.10180 A28 2.08789 -0.00492 0.00000 -0.01926 -0.01927 2.06862 A29 2.11722 0.00607 0.00000 0.02360 0.02358 2.14080 A30 2.07776 -0.00116 0.00000 -0.00461 -0.00463 2.07313 A31 2.10369 0.00081 0.00000 0.00345 0.00340 2.10709 A32 2.09250 -0.00073 0.00000 -0.00366 -0.00365 2.08885 A33 2.08699 -0.00008 0.00000 0.00024 0.00025 2.08723 A34 2.09806 -0.00019 0.00000 -0.00105 -0.00109 2.09697 A35 2.08824 0.00012 0.00000 0.00068 0.00068 2.08892 A36 2.09688 0.00006 0.00000 0.00035 0.00035 2.09724 A37 2.08536 0.00005 0.00000 0.00007 0.00005 2.08541 A38 2.09837 0.00001 0.00000 0.00019 0.00017 2.09854 A39 2.09946 -0.00007 0.00000 -0.00029 -0.00031 2.09915 A40 2.10120 -0.00015 0.00000 -0.00069 -0.00066 2.10054 A41 2.09592 0.00004 0.00000 0.00011 0.00009 2.09601 A42 2.08606 0.00011 0.00000 0.00057 0.00054 2.08661 A43 2.10028 0.00061 0.00000 0.00271 0.00260 2.10288 A44 2.08865 0.00117 0.00000 0.00746 0.00730 2.09595 A45 2.09424 -0.00179 0.00000 -0.01035 -0.01051 2.08374 A46 1.89504 0.00029 0.00000 0.00174 0.00174 1.89678 D1 -1.42985 -0.00382 0.00000 -0.24921 -0.24943 -1.67928 D2 1.71081 -0.00281 0.00000 -0.16339 -0.16358 1.54723 D3 0.73875 -0.00132 0.00000 -0.19896 -0.19874 0.54001 D4 -2.40378 -0.00031 0.00000 -0.11315 -0.11289 -2.51667 D5 2.82205 -0.00106 0.00000 -0.20196 -0.20201 2.62005 D6 -0.32047 -0.00005 0.00000 -0.11615 -0.11616 -0.43663 D7 -1.32573 0.00381 0.00000 0.19957 0.19969 -1.12604 D8 1.84287 0.00407 0.00000 0.21107 0.21124 2.05410 D9 2.75622 0.00080 0.00000 0.14815 0.14797 2.90419 D10 -0.35837 0.00106 0.00000 0.15965 0.15952 -0.19885 D11 0.66268 0.00083 0.00000 0.15088 0.15088 0.81356 D12 -2.45191 0.00109 0.00000 0.16239 0.16243 -2.28948 D13 1.19626 -0.00249 0.00000 -0.03868 -0.03878 1.15748 D14 -2.90450 0.00206 0.00000 0.01593 0.01605 -2.88846 D15 -0.82916 -0.00028 0.00000 -0.01137 -0.01138 -0.84055 D16 0.25108 -0.00056 0.00000 -0.02194 -0.02203 0.22905 D17 -2.91725 -0.00023 0.00000 -0.00660 -0.00663 -2.92388 D18 -2.88954 -0.00161 0.00000 -0.11085 -0.11082 -3.00037 D19 0.22531 -0.00127 0.00000 -0.09551 -0.09542 0.12988 D20 3.10559 0.00008 0.00000 0.00655 0.00672 3.11231 D21 -0.03199 -0.00012 0.00000 -0.00100 -0.00089 -0.03288 D22 -0.00896 -0.00022 0.00000 -0.00881 -0.00879 -0.01775 D23 3.13665 -0.00042 0.00000 -0.01636 -0.01640 3.12025 D24 -3.11944 -0.00022 0.00000 -0.00588 -0.00568 -3.12512 D25 0.02530 -0.00027 0.00000 -0.00858 -0.00841 0.01689 D26 -0.00349 0.00025 0.00000 0.00937 0.00933 0.00583 D27 3.14124 0.00019 0.00000 0.00667 0.00659 -3.13535 D28 0.01433 0.00005 0.00000 0.00240 0.00244 0.01677 D29 -3.13105 -0.00001 0.00000 -0.00027 -0.00026 -3.13131 D30 -3.13124 0.00025 0.00000 0.00991 0.00996 -3.12128 D31 0.00656 0.00019 0.00000 0.00724 0.00726 0.01382 D32 -0.00721 0.00011 0.00000 0.00367 0.00366 -0.00355 D33 3.13335 -0.00001 0.00000 -0.00063 -0.00064 3.13270 D34 3.13818 0.00017 0.00000 0.00635 0.00637 -3.13863 D35 -0.00444 0.00005 0.00000 0.00205 0.00207 -0.00238 D36 -0.00523 -0.00007 0.00000 -0.00310 -0.00312 -0.00834 D37 3.13844 -0.00011 0.00000 -0.00391 -0.00390 3.13455 D38 3.13740 0.00004 0.00000 0.00120 0.00118 3.13859 D39 -0.00211 0.00001 0.00000 0.00039 0.00041 -0.00171 D40 0.01058 -0.00010 0.00000 -0.00346 -0.00343 0.00715 D41 -3.13422 -0.00004 0.00000 -0.00071 -0.00065 -3.13487 D42 -3.13309 -0.00007 0.00000 -0.00265 -0.00265 -3.13574 D43 0.00530 -0.00001 0.00000 0.00010 0.00013 0.00543 D44 -3.12050 -0.00048 0.00000 -0.01309 -0.01319 -3.13369 D45 0.01767 -0.00021 0.00000 -0.00386 -0.00396 0.01371 D46 -0.00530 -0.00063 0.00000 -0.02389 -0.02383 -0.02912 D47 3.13288 -0.00036 0.00000 -0.01466 -0.01460 3.11828 D48 3.11944 0.00010 0.00000 0.00435 0.00419 3.12364 D49 -0.01556 0.00101 0.00000 0.03559 0.03561 0.02005 D50 0.00470 0.00041 0.00000 0.01602 0.01599 0.02069 D51 -3.13031 0.00133 0.00000 0.04726 0.04740 -3.08290 D52 0.00162 0.00040 0.00000 0.01517 0.01516 0.01678 D53 3.14107 0.00015 0.00000 0.00570 0.00571 -3.13640 D54 -3.13656 0.00013 0.00000 0.00598 0.00595 -3.13062 D55 0.00289 -0.00012 0.00000 -0.00349 -0.00350 -0.00061 D56 0.00270 0.00005 0.00000 0.00169 0.00171 0.00440 D57 3.14139 -0.00027 0.00000 -0.00976 -0.00973 3.13166 D58 -3.13674 0.00030 0.00000 0.01120 0.01120 -3.12555 D59 0.00195 -0.00002 0.00000 -0.00025 -0.00024 0.00171 D60 -0.00329 -0.00025 0.00000 -0.00952 -0.00947 -0.01277 D61 3.13636 -0.00043 0.00000 -0.01549 -0.01546 3.12090 D62 3.14120 0.00006 0.00000 0.00194 0.00196 -3.14002 D63 -0.00233 -0.00012 0.00000 -0.00403 -0.00402 -0.00635 D64 -0.00043 0.00002 0.00000 0.00055 0.00050 0.00007 D65 3.13455 -0.00088 0.00000 -0.03071 -0.03063 3.10392 D66 -3.14009 0.00020 0.00000 0.00649 0.00645 -3.13364 D67 -0.00511 -0.00071 0.00000 -0.02477 -0.02468 -0.02979 Item Value Threshold Converged? Maximum Force 0.012290 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 1.067642 0.001800 NO RMS Displacement 0.302751 0.001200 NO Predicted change in Energy=-4.745508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193579 0.110229 -0.027875 2 6 0 0.173180 0.158954 1.526650 3 6 0 1.385323 0.013127 2.389399 4 6 0 2.703980 0.077596 1.923493 5 6 0 3.770092 -0.035162 2.808399 6 6 0 3.537211 -0.233494 4.165596 7 6 0 2.229544 -0.315152 4.640000 8 6 0 1.165797 -0.188602 3.759758 9 1 0 0.146848 -0.244432 4.119910 10 1 0 2.043055 -0.476022 5.694819 11 1 0 4.370650 -0.329191 4.851297 12 1 0 4.785284 0.026056 2.435753 13 1 0 2.906279 0.211632 0.876450 14 8 0 -0.929474 0.235974 2.044060 15 6 0 0.246023 1.497358 -0.655642 16 6 0 -0.838237 2.357208 -0.465047 17 6 0 -0.842732 3.629615 -1.024985 18 6 0 0.230924 4.055188 -1.802567 19 6 0 1.303055 3.196070 -2.018001 20 6 0 1.311793 1.925338 -1.448852 21 1 0 2.135949 1.257706 -1.654923 22 1 0 2.134982 3.510064 -2.637338 23 1 0 0.224787 5.043021 -2.247194 24 1 0 -1.690458 4.284451 -0.862331 25 1 0 -1.683495 2.031427 0.130368 26 8 0 1.209656 -0.723335 -0.572584 27 1 0 1.016562 -1.639058 -0.338338 28 1 0 -0.795072 -0.294769 -0.259626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555422 0.000000 3 C 2.696831 1.494956 0.000000 4 C 3.179782 2.563016 1.400029 0.000000 5 C 4.566950 3.823393 2.421779 1.390096 0.000000 6 C 5.374311 4.293571 2.801128 2.412069 1.391241 7 C 5.110299 3.761165 2.426042 2.785454 2.409657 8 C 3.921820 2.468371 1.402415 2.410132 2.776865 9 H 4.163182 2.624578 2.143554 3.386276 3.858983 10 H 6.042638 4.612295 3.405537 3.868619 3.392408 11 H 6.437960 5.376831 3.884623 3.393420 2.149547 12 H 5.211555 4.702726 3.400302 2.144037 1.083156 13 H 2.861263 2.809869 2.154466 1.074798 2.130612 14 O 2.360079 1.220447 2.351001 3.638901 4.769030 15 C 1.523473 2.561060 3.573965 3.835260 5.173709 16 C 2.510912 3.134029 4.311241 4.842422 6.138043 17 C 3.801874 4.425879 5.449884 5.821471 7.028767 18 C 4.325926 5.125199 5.936622 5.985046 7.107579 19 C 3.835877 4.802628 5.437193 5.217552 6.310409 20 C 2.562069 3.642823 4.288838 4.089626 5.292540 21 H 2.781509 3.896424 4.297553 3.810562 4.925766 22 H 4.705021 5.693628 6.169170 5.736443 6.700617 23 H 5.409139 6.172412 6.938637 6.942368 7.994757 24 H 4.655109 5.118604 6.186953 6.691004 7.870891 25 H 2.690622 2.983790 4.312123 5.126664 6.417495 26 O 1.422656 2.501899 3.057217 3.017431 4.296564 27 H 1.957982 2.724393 3.210335 3.303053 4.478433 28 H 1.093235 2.081864 3.444743 4.141018 5.506441 6 7 8 9 10 6 C 0.000000 7 C 1.393457 0.000000 8 C 2.406309 1.386506 0.000000 9 H 3.390688 2.147817 1.082166 0.000000 10 H 2.151708 1.083190 2.143981 2.475798 0.000000 11 H 1.083496 2.151553 3.388555 4.287495 2.480079 12 H 2.148816 3.392188 3.860020 4.942128 4.288754 13 H 3.378564 3.860024 3.391597 4.282812 4.943147 14 O 4.967151 4.125777 2.741175 2.387134 4.761398 15 C 6.088687 5.938298 4.814998 5.084246 6.888535 16 C 6.877437 6.527963 5.324122 5.362905 7.367020 17 C 7.813427 7.555933 6.442572 6.515938 8.386882 18 C 8.058741 8.037477 7.058555 7.319121 8.945753 19 C 7.415540 7.583933 6.697562 7.130765 8.574349 20 C 6.413662 6.552571 5.623137 6.089015 7.571876 21 H 6.169737 6.489122 5.687862 6.289804 7.552030 22 H 7.890525 8.221976 7.452670 7.981812 9.237001 23 H 8.940785 8.953352 8.021150 8.276668 9.840808 24 H 8.545198 8.173030 7.037762 6.979198 8.921740 25 H 6.976296 6.415223 5.120494 4.944303 7.151055 26 O 5.301679 5.327083 4.365438 4.835122 6.327405 27 H 5.349271 5.292249 4.349768 4.751563 6.229392 28 H 6.193143 5.758043 4.473447 4.479964 6.598730 11 12 13 14 15 11 H 0.000000 12 H 2.476484 0.000000 13 H 4.270396 2.448781 0.000000 14 O 6.024226 5.732010 4.009601 0.000000 15 C 7.118652 5.685627 3.328267 3.203322 0.000000 16 C 7.912822 6.743360 4.519348 3.286879 1.396885 17 C 8.796714 7.525750 5.417854 4.576392 2.422462 18 C 8.979645 7.412116 5.395144 5.543416 2.803241 19 C 8.308120 6.481577 4.455900 5.499699 2.420529 20 C 7.357403 5.546401 3.299424 4.480810 1.395785 21 H 7.059959 5.026885 2.845264 4.911540 2.151236 22 H 8.707339 6.700647 4.880703 6.482750 3.397981 23 H 9.820255 8.240028 6.347430 6.546364 3.886542 24 H 9.521989 8.422976 6.382883 5.041465 3.400083 25 H 8.031958 7.154119 4.993427 2.730278 2.150832 26 O 6.290128 4.732525 2.419171 3.513257 2.422182 27 H 6.316483 4.967037 2.910635 3.602585 3.245231 28 H 7.266870 6.205511 3.904754 2.367852 2.110078 16 17 18 19 20 16 C 0.000000 17 C 1.390170 0.000000 18 C 2.411473 1.392294 0.000000 19 C 2.774975 2.403839 1.390669 0.000000 20 C 2.403542 2.779605 2.414468 1.392396 0.000000 21 H 3.386812 3.859445 3.387747 2.140746 1.080477 22 H 3.858492 3.388326 2.149288 1.083639 2.145110 23 H 3.394063 2.152001 1.083302 2.150911 3.396893 24 H 2.144384 1.083470 2.151351 3.388401 3.863021 25 H 1.084026 2.143812 3.390700 3.858932 3.387763 26 O 3.700699 4.833750 5.030413 4.178479 2.791728 27 H 4.407548 5.629154 5.931749 5.126579 3.745040 28 H 2.660271 3.998605 4.728157 4.436212 3.283598 21 22 23 24 25 21 H 0.000000 22 H 2.457286 0.000000 23 H 4.281580 2.480123 0.000000 24 H 4.942750 4.287694 2.482224 0.000000 25 H 4.286497 4.942401 4.285328 2.462035 0.000000 26 O 2.440082 4.800115 6.084829 5.794181 4.056252 27 H 3.373081 5.748890 6.994342 6.533796 4.580661 28 H 3.598322 5.358683 5.786410 4.704703 2.520433 26 27 28 26 O 0.000000 27 H 0.964732 0.000000 28 H 2.073776 2.257283 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 0.645425 -0.633799 1.243828 2 6 0 -0.545010 -1.143100 0.381962 3 6 0 -1.738281 -0.317215 0.022919 4 6 0 -1.820922 1.070983 0.184647 5 6 0 -2.961840 1.759621 -0.210892 6 6 0 -4.042838 1.072621 -0.754056 7 6 0 -3.979461 -0.311084 -0.905928 8 6 0 -2.836192 -0.996603 -0.524614 9 1 0 -2.775442 -2.070384 -0.644552 10 1 0 -4.820966 -0.851313 -1.322246 11 1 0 -4.933742 1.611598 -1.053653 12 1 0 -3.008710 2.834859 -0.088844 13 1 0 -1.004681 1.618737 0.619282 14 8 0 -0.511098 -2.322006 0.068078 15 6 0 1.811704 -0.140747 0.396678 16 6 0 2.486301 -1.060639 -0.409550 17 6 0 3.562806 -0.662430 -1.193859 18 6 0 3.994699 0.660940 -1.168565 19 6 0 3.344420 1.577641 -0.349567 20 6 0 2.259961 1.180721 0.428360 21 1 0 1.788299 1.897118 1.085429 22 1 0 3.684440 2.605701 -0.307702 23 1 0 4.839207 0.970808 -1.772164 24 1 0 4.070820 -1.389074 -1.816608 25 1 0 2.164074 -2.095493 -0.428477 26 8 0 0.287220 0.340863 2.216285 27 1 0 -0.283232 -0.074317 2.874249 28 1 0 0.986326 -1.550554 1.732202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0507905 0.3074582 0.2876601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 999.5452316632 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.26D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986331 0.164745 0.000049 -0.003165 Ang= 18.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1867 505. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2160 2159. Error on total polarization charges = 0.01800 SCF Done: E(RB3LYP) = -691.366797034 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000582636 -0.000344256 -0.000702372 2 6 -0.000872263 -0.006654619 0.001081328 3 6 0.000634414 0.001415932 -0.000898417 4 6 -0.000281037 0.001011016 0.000467050 5 6 0.000199047 -0.000327581 0.000570802 6 6 0.000585796 -0.000147261 -0.000241083 7 6 -0.000604877 0.000031168 -0.000336741 8 6 -0.000263933 0.000123552 0.001626021 9 1 0.000335201 0.000070269 -0.000047534 10 1 -0.000116030 0.000022656 -0.000016733 11 1 0.000024625 0.000068192 -0.000002402 12 1 -0.000084408 0.000005302 -0.000125492 13 1 -0.000431139 0.000958579 -0.003935592 14 8 -0.001216466 0.003954977 -0.000905097 15 6 0.001405378 -0.000137008 0.000457316 16 6 -0.000314608 0.001697402 0.001950804 17 6 -0.000140968 -0.000411709 -0.000094602 18 6 0.000300790 0.000249611 -0.000365609 19 6 -0.000638780 0.000645365 -0.000036267 20 6 -0.000307870 -0.002445768 0.000528799 21 1 0.001095506 -0.000930893 0.001606292 22 1 0.000053635 -0.000059877 0.000091846 23 1 0.000073180 0.000141862 0.000072390 24 1 -0.000070117 -0.000033014 -0.000033750 25 1 0.000355761 0.000060320 -0.000112624 26 8 -0.000808656 0.003195139 0.000279655 27 1 -0.000025363 0.000203736 0.000074690 28 1 0.000530545 -0.002363092 -0.000952677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006654619 RMS 0.001242887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010329080 RMS 0.001812158 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 2 1 DE= 2.19D-04 DEPred=-4.75D-03 R=-4.63D-02 Trust test=-4.63D-02 RLast= 6.47D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00436 0.00768 0.01018 0.01411 Eigenvalues --- 0.01485 0.01721 0.02093 0.02146 0.02150 Eigenvalues --- 0.02165 0.02171 0.02180 0.02184 0.02192 Eigenvalues --- 0.02192 0.02199 0.02201 0.02202 0.02207 Eigenvalues --- 0.02210 0.02225 0.02243 0.05570 0.06798 Eigenvalues --- 0.07954 0.15977 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.19045 0.21157 0.21997 Eigenvalues --- 0.21999 0.22000 0.22003 0.23465 0.23520 Eigenvalues --- 0.24772 0.24984 0.24990 0.27686 0.28663 Eigenvalues --- 0.30676 0.33454 0.34293 0.35552 0.35555 Eigenvalues --- 0.35574 0.35576 0.35589 0.35612 0.35621 Eigenvalues --- 0.35736 0.35852 0.36487 0.41969 0.42358 Eigenvalues --- 0.42402 0.42443 0.42604 0.45889 0.46207 Eigenvalues --- 0.46434 0.46718 0.46946 0.46998 0.47194 Eigenvalues --- 0.47682 0.54506 0.95116 RFO step: Lambda=-9.32803485D-04 EMin= 2.76637785D-03 Quartic linear search produced a step of -0.59410. Iteration 1 RMS(Cart)= 0.18014947 RMS(Int)= 0.01150366 Iteration 2 RMS(Cart)= 0.05624384 RMS(Int)= 0.00105943 Iteration 3 RMS(Cart)= 0.00101922 RMS(Int)= 0.00099023 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00099023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93932 -0.00272 -0.00873 0.00824 -0.00048 2.93884 R2 2.87895 -0.00273 -0.00069 -0.00273 -0.00342 2.87553 R3 2.68843 -0.00272 -0.00165 -0.00031 -0.00196 2.68647 R4 2.06591 0.00060 0.00150 -0.00140 0.00010 2.06602 R5 2.82506 -0.00202 -0.00504 0.00461 -0.00043 2.82463 R6 2.30631 0.00096 0.00022 0.00011 0.00033 2.30664 R7 2.64567 -0.00001 0.00033 -0.00046 -0.00013 2.64554 R8 2.65018 0.00059 -0.00068 0.00151 0.00082 2.65100 R9 2.62690 0.00023 -0.00013 0.00038 0.00025 2.62715 R10 2.03107 0.00387 0.00513 -0.00282 0.00231 2.03338 R11 2.62906 0.00036 0.00068 -0.00065 0.00002 2.62909 R12 2.04687 -0.00004 -0.00005 0.00002 -0.00002 2.04685 R13 2.63325 0.00118 0.00085 -0.00018 0.00068 2.63393 R14 2.04751 0.00001 -0.00001 0.00002 0.00002 2.04753 R15 2.62012 -0.00029 0.00006 -0.00033 -0.00027 2.61985 R16 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R17 2.04500 -0.00033 -0.00001 -0.00037 -0.00038 2.04462 R18 2.63973 0.00081 0.00096 -0.00065 0.00032 2.64005 R19 2.63765 -0.00206 -0.00169 0.00052 -0.00118 2.63647 R20 2.62704 -0.00004 -0.00018 0.00025 0.00009 2.62713 R21 2.04851 -0.00036 -0.00039 0.00014 -0.00025 2.04826 R22 2.63105 0.00068 0.00070 -0.00034 0.00037 2.63142 R23 2.04746 0.00003 0.00005 -0.00003 0.00002 2.04748 R24 2.62798 0.00028 -0.00011 0.00041 0.00029 2.62827 R25 2.04714 0.00010 0.00009 -0.00002 0.00008 2.04722 R26 2.63125 0.00068 0.00101 -0.00087 0.00013 2.63138 R27 2.04778 -0.00003 0.00005 -0.00011 -0.00005 2.04773 R28 2.04181 0.00110 0.00090 -0.00001 0.00089 2.04270 R29 1.82308 -0.00017 -0.00020 0.00015 -0.00005 1.82303 A1 1.96466 -0.00401 -0.01325 0.00593 -0.00702 1.95763 A2 1.99367 0.00198 -0.01093 0.01087 0.00023 1.99390 A3 1.78402 0.00178 0.02079 -0.01483 0.00587 1.78989 A4 1.92957 -0.00172 -0.00753 -0.00190 -0.00905 1.92052 A5 1.85572 0.00345 0.01934 -0.00859 0.01067 1.86639 A6 1.92587 -0.00099 -0.00466 0.00639 0.00159 1.92747 A7 2.16891 -0.01033 -0.02784 0.02711 -0.00748 2.16143 A8 2.02365 0.00354 0.01498 -0.01030 -0.00208 2.02157 A9 2.08754 0.00700 0.01468 -0.00393 0.00392 2.09146 A10 2.17384 -0.00670 -0.01567 0.01086 -0.00479 2.16905 A11 2.03871 0.00502 0.01106 -0.00740 0.00369 2.04240 A12 2.07058 0.00167 0.00446 -0.00344 0.00102 2.07160 A13 2.10224 -0.00075 -0.00230 0.00194 -0.00037 2.10187 A14 2.10274 -0.00082 -0.00174 -0.00001 -0.00174 2.10101 A15 2.07819 0.00157 0.00404 -0.00195 0.00210 2.08030 A16 2.09924 -0.00022 -0.00068 0.00059 -0.00009 2.09914 A17 2.08888 -0.00004 0.00032 -0.00064 -0.00032 2.08856 A18 2.09505 0.00026 0.00037 0.00006 0.00042 2.09547 A19 2.09158 0.00036 0.00145 -0.00132 0.00013 2.09171 A20 2.09579 -0.00021 -0.00074 0.00062 -0.00012 2.09567 A21 2.09581 -0.00016 -0.00071 0.00071 -0.00000 2.09580 A22 2.09265 0.00023 0.00016 0.00026 0.00042 2.09308 A23 2.09648 0.00001 -0.00007 0.00017 0.00009 2.09657 A24 2.09405 -0.00023 -0.00009 -0.00043 -0.00052 2.09353 A25 2.10992 -0.00128 -0.00306 0.00202 -0.00105 2.10888 A26 2.07146 0.00070 0.00154 -0.00087 0.00067 2.07213 A27 2.10180 0.00058 0.00152 -0.00115 0.00037 2.10218 A28 2.06862 0.00400 0.01145 -0.00925 0.00216 2.07078 A29 2.14080 -0.00550 -0.01401 0.01087 -0.00318 2.13762 A30 2.07313 0.00152 0.00275 -0.00126 0.00147 2.07460 A31 2.10709 -0.00091 -0.00202 0.00119 -0.00080 2.10630 A32 2.08885 0.00037 0.00217 -0.00244 -0.00028 2.08857 A33 2.08723 0.00055 -0.00015 0.00124 0.00109 2.08832 A34 2.09697 -0.00005 0.00065 -0.00077 -0.00009 2.09688 A35 2.08892 -0.00001 -0.00041 0.00040 -0.00001 2.08892 A36 2.09724 0.00006 -0.00021 0.00032 0.00011 2.09735 A37 2.08541 -0.00000 -0.00003 0.00025 0.00022 2.08563 A38 2.09854 0.00001 -0.00010 0.00008 -0.00001 2.09853 A39 2.09915 -0.00001 0.00018 -0.00036 -0.00017 2.09898 A40 2.10054 0.00010 0.00039 -0.00034 0.00004 2.10057 A41 2.09601 0.00004 -0.00005 0.00022 0.00018 2.09619 A42 2.08661 -0.00014 -0.00032 0.00012 -0.00020 2.08641 A43 2.10288 -0.00065 -0.00155 0.00085 -0.00063 2.10225 A44 2.09595 -0.00077 -0.00434 0.00392 -0.00034 2.09561 A45 2.08374 0.00144 0.00624 -0.00516 0.00117 2.08490 A46 1.89678 -0.00021 -0.00103 0.00090 -0.00014 1.89664 D1 -1.67928 0.00473 0.14818 0.14106 0.28905 -1.39022 D2 1.54723 0.00145 0.09718 -0.03570 0.06191 1.60914 D3 0.54001 0.00050 0.11807 0.15300 0.27062 0.81063 D4 -2.51667 -0.00277 0.06707 -0.02376 0.04347 -2.47320 D5 2.62005 0.00143 0.12001 0.15668 0.27641 2.89646 D6 -0.43663 -0.00185 0.06901 -0.02007 0.04927 -0.38736 D7 -1.12604 -0.00113 -0.11864 0.07724 -0.04144 -1.16748 D8 2.05410 -0.00187 -0.12550 0.06632 -0.05924 1.99486 D9 2.90419 0.00092 -0.08791 0.05920 -0.02865 2.87554 D10 -0.19885 0.00017 -0.09477 0.04828 -0.04644 -0.24530 D11 0.81356 0.00100 -0.08964 0.05772 -0.03191 0.78165 D12 -2.28948 0.00025 -0.09650 0.04680 -0.04970 -2.33919 D13 1.15748 0.00268 0.02304 -0.01653 0.00657 1.16405 D14 -2.88846 -0.00269 -0.00953 -0.00098 -0.01058 -2.89904 D15 -0.84055 -0.00011 0.00676 -0.00880 -0.00202 -0.84257 D16 0.22905 -0.00087 0.01309 -0.10431 -0.09125 0.13780 D17 -2.92388 -0.00122 0.00394 -0.10166 -0.09778 -3.02166 D18 -3.00037 0.00232 0.06584 0.07830 0.14420 -2.85617 D19 0.12988 0.00197 0.05669 0.08095 0.13766 0.26755 D20 3.11231 0.00006 -0.00399 0.00454 0.00047 3.11277 D21 -0.03288 0.00007 0.00053 -0.00082 -0.00035 -0.03323 D22 -0.01775 0.00040 0.00522 0.00187 0.00708 -0.01067 D23 3.12025 0.00041 0.00974 -0.00350 0.00626 3.12651 D24 -3.12512 0.00004 0.00337 -0.00307 0.00019 -3.12492 D25 0.01689 0.00013 0.00500 -0.00314 0.00177 0.01865 D26 0.00583 -0.00035 -0.00554 -0.00048 -0.00600 -0.00017 D27 -3.13535 -0.00026 -0.00392 -0.00055 -0.00443 -3.13978 D28 0.01677 -0.00020 -0.00145 -0.00213 -0.00360 0.01317 D29 -3.13131 -0.00010 0.00015 -0.00220 -0.00205 -3.13336 D30 -3.12128 -0.00021 -0.00592 0.00316 -0.00278 -3.12406 D31 0.01382 -0.00011 -0.00431 0.00309 -0.00123 0.01259 D32 -0.00355 -0.00009 -0.00217 0.00102 -0.00114 -0.00469 D33 3.13270 0.00008 0.00038 0.00108 0.00147 3.13417 D34 -3.13863 -0.00018 -0.00378 0.00110 -0.00270 -3.14133 D35 -0.00238 -0.00002 -0.00123 0.00115 -0.00009 -0.00246 D36 -0.00834 0.00013 0.00185 0.00037 0.00224 -0.00611 D37 3.13455 0.00014 0.00231 -0.00009 0.00221 3.13676 D38 3.13859 -0.00003 -0.00070 0.00032 -0.00037 3.13822 D39 -0.00171 -0.00003 -0.00024 -0.00015 -0.00040 -0.00210 D40 0.00715 0.00009 0.00204 -0.00064 0.00138 0.00853 D41 -3.13487 -0.00000 0.00038 -0.00057 -0.00021 -3.13508 D42 -3.13574 0.00008 0.00158 -0.00017 0.00141 -3.13433 D43 0.00543 -0.00001 -0.00008 -0.00010 -0.00019 0.00524 D44 -3.13369 0.00003 0.00784 -0.01406 -0.00620 -3.13989 D45 0.01371 -0.00023 0.00235 -0.01225 -0.00986 0.00385 D46 -0.02912 0.00059 0.01416 -0.00329 0.01084 -0.01829 D47 3.11828 0.00032 0.00867 -0.00148 0.00718 3.12545 D48 3.12364 0.00035 -0.00249 0.01108 0.00867 3.13230 D49 0.02005 -0.00033 -0.02116 0.02314 0.00196 0.02200 D50 0.02069 -0.00045 -0.00950 0.00030 -0.00918 0.01151 D51 -3.08290 -0.00113 -0.02816 0.01236 -0.01589 -3.09879 D52 0.01678 -0.00035 -0.00901 0.00337 -0.00563 0.01115 D53 -3.13640 -0.00024 -0.00340 -0.00085 -0.00424 -3.14064 D54 -3.13062 -0.00009 -0.00353 0.00154 -0.00198 -3.13259 D55 -0.00061 0.00002 0.00208 -0.00267 -0.00059 -0.00120 D56 0.00440 -0.00007 -0.00102 -0.00038 -0.00141 0.00300 D57 3.13166 0.00020 0.00578 -0.00300 0.00276 3.13442 D58 -3.12555 -0.00018 -0.00665 0.00385 -0.00280 -3.12835 D59 0.00171 0.00009 0.00014 0.00123 0.00137 0.00308 D60 -0.01277 0.00019 0.00563 -0.00257 0.00303 -0.00973 D61 3.12090 0.00039 0.00918 -0.00325 0.00591 3.12682 D62 -3.14002 -0.00008 -0.00117 0.00004 -0.00114 -3.14116 D63 -0.00635 0.00012 0.00239 -0.00063 0.00174 -0.00460 D64 0.00007 0.00008 -0.00030 0.00261 0.00234 0.00241 D65 3.10392 0.00070 0.01820 -0.00916 0.00898 3.11290 D66 -3.13364 -0.00012 -0.00383 0.00328 -0.00053 -3.13417 D67 -0.02979 0.00050 0.01466 -0.00850 0.00611 -0.02368 Item Value Threshold Converged? Maximum Force 0.010329 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.845198 0.001800 NO RMS Displacement 0.232543 0.001200 NO Predicted change in Energy=-6.081328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063579 -0.029194 -0.077659 2 6 0 0.064263 -0.075567 1.476815 3 6 0 1.304162 -0.030455 2.310379 4 6 0 2.585922 0.216249 1.804304 5 6 0 3.681140 0.274050 2.658641 6 6 0 3.516135 0.071454 4.025138 7 6 0 2.246553 -0.184953 4.540054 8 6 0 1.151861 -0.230084 3.690574 9 1 0 0.161705 -0.422482 4.082011 10 1 0 2.113575 -0.347804 5.602645 11 1 0 4.372986 0.110403 4.687159 12 1 0 4.666201 0.473315 2.254721 13 1 0 2.735818 0.359440 0.748442 14 8 0 -1.030147 0.002740 2.011647 15 6 0 0.237905 1.385673 -0.609847 16 6 0 -0.781666 2.314816 -0.388642 17 6 0 -0.667527 3.618430 -0.857963 18 6 0 0.464528 4.009218 -1.568429 19 6 0 1.476181 3.085083 -1.807012 20 6 0 1.365353 1.781580 -1.329985 21 1 0 2.147798 1.067929 -1.546624 22 1 0 2.355164 3.374859 -2.370599 23 1 0 0.552104 5.022853 -1.940594 24 1 0 -1.467693 4.326054 -0.676506 25 1 0 -1.670032 2.016900 0.156218 26 8 0 1.008012 -0.898994 -0.687984 27 1 0 0.746743 -1.810836 -0.512078 28 1 0 -0.955542 -0.338878 -0.324176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555165 0.000000 3 C 2.691054 1.494728 0.000000 4 C 3.156618 2.559525 1.399959 0.000000 5 C 4.545991 3.821091 2.421577 1.390228 0.000000 6 C 5.363134 4.293132 2.800644 2.412129 1.391254 7 C 5.110079 3.762684 2.425577 2.785761 2.410071 8 C 3.927377 2.471331 1.402850 2.411174 2.777821 9 H 4.179372 2.629998 2.144195 3.387146 3.859736 10 H 6.047300 4.614787 3.405125 3.868935 3.392805 11 H 6.426037 5.376428 3.884148 3.393472 2.149493 12 H 5.184268 4.699387 3.400027 2.143949 1.083145 13 H 2.823887 2.803027 2.154368 1.076019 2.133022 14 O 2.358486 1.220620 2.353581 3.628297 4.763238 15 C 1.521665 2.553338 3.416144 3.564949 4.875918 16 C 2.511082 3.147929 4.139528 4.533613 5.776443 17 C 3.801125 4.430838 5.219225 5.408090 6.516309 18 C 4.323416 5.110694 5.662958 5.501114 6.493549 19 C 3.832079 4.771451 5.166147 4.743768 5.718899 20 C 2.557702 3.608317 4.066874 3.709962 4.852283 21 H 2.775880 3.845762 4.098126 3.485115 4.545946 22 H 4.700693 5.652987 5.883224 5.240217 6.055285 23 H 5.406696 6.157155 6.646223 6.423715 7.314024 24 H 4.655276 5.133999 5.965219 6.283050 7.352035 25 H 2.691952 3.021618 4.204510 4.906290 6.159114 26 O 1.421620 2.501010 3.135641 3.153580 4.440894 27 H 1.956957 2.726286 3.383303 3.585705 4.796967 28 H 1.093290 2.086362 3.484576 4.169000 5.547224 6 7 8 9 10 6 C 0.000000 7 C 1.393815 0.000000 8 C 2.406792 1.386364 0.000000 9 H 3.391078 2.147747 1.081966 0.000000 10 H 2.152087 1.083191 2.143540 2.475420 0.000000 11 H 1.083505 2.151880 3.388917 4.287780 2.480525 12 H 2.149074 3.392751 3.860962 4.942866 4.289374 13 H 3.380616 3.861615 3.393022 4.283706 4.944761 14 O 4.972680 4.143047 2.762999 2.426464 4.785513 15 C 5.827267 5.746565 4.683974 5.028793 6.717003 16 C 6.556311 6.301667 5.182186 5.326301 7.167111 17 C 7.343619 7.217768 6.229802 6.435832 8.074961 18 C 7.490412 7.621040 6.789788 7.187429 8.551449 19 C 6.874398 7.181355 6.427984 6.979359 8.191093 20 C 6.018948 6.253089 5.412798 5.966268 7.290779 21 H 5.823215 6.215072 5.486800 6.152026 7.288176 22 H 7.291487 7.774393 7.154116 7.801745 8.802795 23 H 8.300107 8.484763 7.724190 8.128705 9.390558 24 H 8.065086 7.833091 6.833143 6.917153 8.608029 25 H 6.756451 6.277405 5.050118 4.971688 7.040672 26 O 5.426414 5.419984 4.431693 4.867869 6.410779 27 H 5.639049 5.515158 4.508346 4.834817 6.434169 28 H 6.251464 5.825620 4.535549 4.546396 6.674336 11 12 13 14 15 11 H 0.000000 12 H 2.476779 0.000000 13 H 4.272684 2.451168 0.000000 14 O 6.030241 5.720919 3.988160 0.000000 15 C 6.839845 5.352378 3.022858 3.223770 0.000000 16 C 7.562647 6.329119 4.182003 3.341980 1.397055 17 C 8.274141 6.930310 4.978384 4.630267 2.422101 18 C 8.343212 6.691273 4.883393 5.576994 2.802360 19 C 7.708078 5.787507 3.942862 5.510416 2.419613 20 C 6.931429 5.045520 2.867144 4.479866 1.395162 21 H 6.687927 4.598493 2.472863 4.888278 2.150861 22 H 8.033693 5.929033 4.355004 6.483487 3.397042 23 H 9.091667 7.431336 5.809211 6.582193 3.885702 24 H 8.980765 7.814112 5.952647 5.109663 3.399904 25 H 7.789879 6.850855 4.744409 2.812278 2.150704 26 O 6.421378 4.891328 2.575323 3.500746 2.412234 27 H 6.623660 5.313631 3.202410 3.579886 3.238232 28 H 7.328611 6.238138 3.906955 2.361851 2.116601 16 17 18 19 20 16 C 0.000000 17 C 1.390216 0.000000 18 C 2.411616 1.392488 0.000000 19 C 2.775421 2.404295 1.390823 0.000000 20 C 2.404195 2.780183 2.414686 1.392465 0.000000 21 H 3.387833 3.860746 3.388960 2.141911 1.080949 22 H 3.858957 3.388813 2.149510 1.083610 2.145027 23 H 3.394253 2.152206 1.083343 2.150980 3.397067 24 H 2.144429 1.083478 2.151602 3.388872 3.863616 25 H 1.083892 2.144407 3.391178 3.859268 3.387881 26 O 3.690682 4.821146 5.016084 4.164646 2.779449 27 H 4.401395 5.621096 5.921870 5.116538 3.735921 28 H 2.660166 4.003520 4.740327 4.453717 3.300689 21 22 23 24 25 21 H 0.000000 22 H 2.458426 0.000000 23 H 4.282858 2.480285 0.000000 24 H 4.944114 4.288235 2.482545 0.000000 25 H 4.286729 4.942779 4.286054 2.463039 0.000000 26 O 2.430054 4.786631 6.070021 5.781901 4.048090 27 H 3.364600 5.738689 6.984113 6.526268 4.575913 28 H 3.619973 5.379634 5.799479 4.706169 2.508179 26 27 28 26 O 0.000000 27 H 0.964707 0.000000 28 H 2.074037 2.258261 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 0.675550 -1.173024 1.018305 2 6 0 -0.588180 -1.372739 0.134201 3 6 0 -1.667026 -0.349596 -0.019034 4 6 0 -1.592616 0.955708 0.481495 5 6 0 -2.631008 1.853873 0.262922 6 6 0 -3.762936 1.458990 -0.443049 7 6 0 -3.853430 0.159115 -0.937879 8 6 0 -2.812898 -0.733468 -0.731499 9 1 0 -2.871665 -1.742684 -1.117088 10 1 0 -4.734577 -0.154466 -1.484275 11 1 0 -4.573310 2.159601 -0.605589 12 1 0 -2.557127 2.863090 0.649219 13 1 0 -0.732402 1.274702 1.043716 14 8 0 -0.592317 -2.369663 -0.570099 15 6 0 1.731465 -0.323127 0.326798 16 6 0 2.367729 -0.836290 -0.806161 17 6 0 3.340165 -0.096855 -1.469714 18 6 0 3.700818 1.163888 -1.001229 19 6 0 3.083658 1.674284 0.135872 20 6 0 2.103962 0.936943 0.795784 21 1 0 1.652802 1.335903 1.693413 22 1 0 3.366542 2.648451 0.516904 23 1 0 4.463135 1.738637 -1.513253 24 1 0 3.822683 -0.510162 -2.347369 25 1 0 2.099105 -1.820261 -1.172855 26 8 0 0.405320 -0.654942 2.314287 27 1 0 -0.089512 -1.315403 2.813880 28 1 0 1.078786 -2.186779 1.088909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9360443 0.3372737 0.3116018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.0993015156 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.23D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.002880 -0.008342 0.001255 Ang= -1.02 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.985494 -0.169437 -0.007534 0.006029 Ang= -19.54 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. Inv3: Mode=1 IEnd= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2132 302. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 2133 144. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.366954309 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000250254 -0.005680621 -0.000187200 2 6 0.000366948 0.019207257 -0.000630229 3 6 0.000291794 -0.005715685 0.000287107 4 6 -0.001344903 -0.001540975 -0.000286026 5 6 0.000140039 0.000365750 0.000110135 6 6 0.000141892 0.000055509 -0.000131403 7 6 -0.000314634 0.000227217 -0.000071804 8 6 -0.000005712 -0.000243920 0.000441840 9 1 0.000062232 -0.000057604 0.000017055 10 1 -0.000038215 0.000011020 0.000003912 11 1 -0.000003585 -0.000036174 -0.000059931 12 1 -0.000082648 0.000054700 -0.000074671 13 1 -0.000200122 0.000265877 -0.003017237 14 8 -0.001297993 -0.006176055 0.000330278 15 6 0.000547649 0.000653753 0.002076787 16 6 0.000149732 0.000994734 0.001111493 17 6 -0.000263027 -0.000282000 -0.000096948 18 6 0.000189228 0.000127046 -0.000116187 19 6 -0.000445529 0.000344757 -0.000022253 20 6 -0.000365432 -0.001563739 -0.000398034 21 1 0.000469542 -0.000791689 0.000906939 22 1 0.000010689 -0.000038030 0.000029404 23 1 0.000034367 0.000063950 0.000061035 24 1 -0.000010061 -0.000001026 -0.000007920 25 1 0.000106831 0.000063194 0.000020756 26 8 0.001638027 0.001247894 0.000874730 27 1 0.000180576 0.000185256 0.000213200 28 1 0.000292567 -0.001740396 -0.001384828 ------------------------------------------------------------------- Cartesian Forces: Max 0.019207257 RMS 0.002466758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009742373 RMS 0.001645568 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 3 1 DE= 6.22D-05 DEPred=-6.08D-04 R=-1.02D-01 Trust test=-1.02D-01 RLast= 4.17D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53447. Iteration 1 RMS(Cart)= 0.08349991 RMS(Int)= 0.00192527 Iteration 2 RMS(Cart)= 0.00340138 RMS(Int)= 0.00010390 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00010387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93884 -0.00327 -0.00759 0.00000 -0.00759 2.93124 R2 2.87553 -0.00160 0.00121 0.00000 0.00121 2.87674 R3 2.68647 -0.00014 -0.00044 0.00000 -0.00044 2.68604 R4 2.06602 0.00053 0.00130 0.00000 0.00130 2.06732 R5 2.82463 -0.00287 -0.00431 0.00000 -0.00431 2.82032 R6 2.30664 0.00091 0.00002 0.00000 0.00002 2.30666 R7 2.64554 -0.00093 0.00037 0.00000 0.00036 2.64590 R8 2.65100 -0.00017 -0.00105 0.00000 -0.00105 2.64995 R9 2.62715 -0.00012 -0.00025 0.00000 -0.00025 2.62690 R10 2.03338 0.00297 0.00338 0.00000 0.00338 2.03676 R11 2.62909 0.00040 0.00060 0.00000 0.00060 2.62968 R12 2.04685 -0.00004 -0.00003 0.00000 -0.00003 2.04682 R13 2.63393 0.00081 0.00040 0.00000 0.00041 2.63433 R14 2.04753 -0.00004 -0.00002 0.00000 -0.00002 2.04751 R15 2.61985 -0.00011 0.00019 0.00000 0.00020 2.62004 R16 2.04693 0.00001 -0.00000 0.00000 -0.00000 2.04693 R17 2.04462 -0.00004 0.00019 0.00000 0.00019 2.04481 R18 2.64005 0.00044 0.00069 0.00000 0.00069 2.64075 R19 2.63647 -0.00121 -0.00089 0.00000 -0.00089 2.63558 R20 2.62713 -0.00014 -0.00021 0.00000 -0.00020 2.62692 R21 2.04826 -0.00010 -0.00022 0.00000 -0.00022 2.04804 R22 2.63142 0.00036 0.00044 0.00000 0.00044 2.63186 R23 2.04748 0.00000 0.00003 0.00000 0.00003 2.04751 R24 2.62827 0.00020 -0.00026 0.00000 -0.00026 2.62802 R25 2.04722 0.00004 0.00004 0.00000 0.00004 2.04726 R26 2.63138 0.00035 0.00084 0.00000 0.00084 2.63221 R27 2.04773 -0.00002 0.00008 0.00000 0.00008 2.04780 R28 2.04270 0.00068 0.00033 0.00000 0.00033 2.04303 R29 1.82303 -0.00018 -0.00015 0.00000 -0.00015 1.82288 A1 1.95763 -0.00337 -0.00817 0.00000 -0.00810 1.94954 A2 1.99390 -0.00006 -0.00995 0.00000 -0.00989 1.98401 A3 1.78989 0.00198 0.01557 0.00000 0.01555 1.80544 A4 1.92052 0.00028 -0.00194 0.00000 -0.00184 1.91868 A5 1.86639 0.00175 0.01170 0.00000 0.01168 1.87807 A6 1.92747 -0.00031 -0.00505 0.00000 -0.00508 1.92238 A7 2.16143 -0.00974 -0.02104 0.00000 -0.02034 2.14109 A8 2.02157 0.00478 0.01459 0.00000 0.01529 2.03687 A9 2.09146 0.00549 0.01112 0.00000 0.01182 2.10329 A10 2.16905 -0.00667 -0.01154 0.00000 -0.01153 2.15752 A11 2.04240 0.00474 0.00798 0.00000 0.00799 2.05038 A12 2.07160 0.00192 0.00346 0.00000 0.00346 2.07506 A13 2.10187 -0.00070 -0.00187 0.00000 -0.00187 2.10000 A14 2.10101 -0.00030 -0.00063 0.00000 -0.00063 2.10038 A15 2.08030 0.00099 0.00251 0.00000 0.00251 2.08281 A16 2.09914 -0.00033 -0.00056 0.00000 -0.00056 2.09858 A17 2.08856 0.00006 0.00046 0.00000 0.00046 2.08902 A18 2.09547 0.00027 0.00010 0.00000 0.00010 2.09557 A19 2.09171 0.00039 0.00124 0.00000 0.00124 2.09295 A20 2.09567 -0.00024 -0.00060 0.00000 -0.00060 2.09507 A21 2.09580 -0.00016 -0.00064 0.00000 -0.00064 2.09517 A22 2.09308 -0.00003 -0.00008 0.00000 -0.00008 2.09300 A23 2.09657 0.00005 -0.00011 0.00000 -0.00012 2.09646 A24 2.09353 -0.00002 0.00019 0.00000 0.00019 2.09373 A25 2.10888 -0.00126 -0.00219 0.00000 -0.00219 2.10668 A26 2.07213 0.00068 0.00103 0.00000 0.00103 2.07316 A27 2.10218 0.00059 0.00116 0.00000 0.00117 2.10334 A28 2.07078 0.00251 0.00915 0.00000 0.00915 2.07993 A29 2.13762 -0.00346 -0.01091 0.00000 -0.01090 2.12672 A30 2.07460 0.00095 0.00169 0.00000 0.00169 2.07629 A31 2.10630 -0.00049 -0.00139 0.00000 -0.00139 2.10491 A32 2.08857 0.00026 0.00210 0.00000 0.00210 2.09067 A33 2.08832 0.00023 -0.00071 0.00000 -0.00071 2.08761 A34 2.09688 -0.00010 0.00064 0.00000 0.00064 2.09752 A35 2.08892 0.00005 -0.00036 0.00000 -0.00036 2.08855 A36 2.09735 0.00005 -0.00025 0.00000 -0.00025 2.09710 A37 2.08563 0.00005 -0.00014 0.00000 -0.00014 2.08549 A38 2.09853 -0.00003 -0.00009 0.00000 -0.00009 2.09844 A39 2.09898 -0.00002 0.00025 0.00000 0.00026 2.09924 A40 2.10057 0.00008 0.00033 0.00000 0.00033 2.10090 A41 2.09619 0.00001 -0.00014 0.00000 -0.00014 2.09605 A42 2.08641 -0.00008 -0.00019 0.00000 -0.00018 2.08623 A43 2.10225 -0.00048 -0.00106 0.00000 -0.00104 2.10121 A44 2.09561 -0.00054 -0.00372 0.00000 -0.00370 2.09191 A45 2.08490 0.00103 0.00499 0.00000 0.00502 2.08992 A46 1.89664 -0.00006 -0.00086 0.00000 -0.00086 1.89578 D1 -1.39022 -0.00144 -0.02118 0.00000 -0.02113 -1.41135 D2 1.60914 0.00338 0.05434 0.00000 0.05435 1.66349 D3 0.81063 -0.00398 -0.03842 0.00000 -0.03844 0.77218 D4 -2.47320 0.00084 0.03710 0.00000 0.03704 -2.43616 D5 2.89646 -0.00311 -0.03977 0.00000 -0.03973 2.85673 D6 -0.38736 0.00171 0.03575 0.00000 0.03575 -0.35162 D7 -1.16748 -0.00100 -0.08458 0.00000 -0.08459 -1.25207 D8 1.99486 -0.00120 -0.08124 0.00000 -0.08125 1.91362 D9 2.87554 0.00150 -0.06377 0.00000 -0.06377 2.81178 D10 -0.24530 0.00131 -0.06043 0.00000 -0.06043 -0.30572 D11 0.78165 0.00068 -0.06359 0.00000 -0.06358 0.71807 D12 -2.33919 0.00048 -0.06025 0.00000 -0.06025 -2.39943 D13 1.16405 0.00205 0.01722 0.00000 0.01722 1.18127 D14 -2.89904 -0.00233 -0.00292 0.00000 -0.00294 -2.90198 D15 -0.84257 -0.00020 0.00717 0.00000 0.00718 -0.83539 D16 0.13780 0.00172 0.06054 0.00000 0.06056 0.19836 D17 -3.02166 0.00186 0.05581 0.00000 0.05581 -2.96585 D18 -2.85617 -0.00317 -0.01784 0.00000 -0.01784 -2.87401 D19 0.26755 -0.00303 -0.02258 0.00000 -0.02259 0.24496 D20 3.11277 -0.00017 -0.00384 0.00000 -0.00386 3.10891 D21 -0.03323 0.00002 0.00066 0.00000 0.00065 -0.03258 D22 -0.01067 -0.00034 0.00091 0.00000 0.00091 -0.00975 D23 3.12651 -0.00015 0.00542 0.00000 0.00542 3.13194 D24 -3.12492 0.00026 0.00293 0.00000 0.00291 -3.12202 D25 0.01865 0.00009 0.00355 0.00000 0.00353 0.02219 D26 -0.00017 0.00030 -0.00178 0.00000 -0.00177 -0.00194 D27 -3.13978 0.00013 -0.00116 0.00000 -0.00115 -3.14092 D28 0.01317 0.00019 0.00062 0.00000 0.00062 0.01379 D29 -3.13336 0.00015 0.00123 0.00000 0.00123 -3.13213 D30 -3.12406 0.00000 -0.00384 0.00000 -0.00384 -3.12790 D31 0.01259 -0.00004 -0.00322 0.00000 -0.00322 0.00937 D32 -0.00469 -0.00000 -0.00134 0.00000 -0.00134 -0.00604 D33 3.13417 -0.00005 -0.00044 0.00000 -0.00044 3.13373 D34 -3.14133 0.00003 -0.00196 0.00000 -0.00196 3.13989 D35 -0.00246 -0.00001 -0.00106 0.00000 -0.00106 -0.00352 D36 -0.00611 -0.00005 0.00047 0.00000 0.00047 -0.00563 D37 3.13676 -0.00004 0.00090 0.00000 0.00090 3.13766 D38 3.13822 0.00000 -0.00043 0.00000 -0.00043 3.13778 D39 -0.00210 0.00001 -0.00001 0.00000 -0.00001 -0.00211 D40 0.00853 -0.00011 0.00109 0.00000 0.00109 0.00962 D41 -3.13508 0.00006 0.00046 0.00000 0.00045 -3.13463 D42 -3.13433 -0.00011 0.00066 0.00000 0.00066 -3.13367 D43 0.00524 0.00005 0.00003 0.00000 0.00003 0.00527 D44 -3.13989 0.00013 0.01036 0.00000 0.01034 -3.12955 D45 0.00385 -0.00000 0.00739 0.00000 0.00737 0.01122 D46 -0.01829 0.00026 0.00694 0.00000 0.00694 -0.01135 D47 3.12545 0.00014 0.00397 0.00000 0.00397 3.12942 D48 3.13230 0.00001 -0.00687 0.00000 -0.00688 3.12542 D49 0.02200 -0.00030 -0.02008 0.00000 -0.02011 0.00189 D50 0.01151 -0.00020 -0.00364 0.00000 -0.00363 0.00787 D51 -3.09879 -0.00052 -0.01684 0.00000 -0.01686 -3.11566 D52 0.01115 -0.00017 -0.00509 0.00000 -0.00509 0.00605 D53 -3.14064 -0.00010 -0.00079 0.00000 -0.00079 -3.14143 D54 -3.13259 -0.00004 -0.00212 0.00000 -0.00213 -3.13472 D55 -0.00120 0.00003 0.00218 0.00000 0.00218 0.00098 D56 0.00300 -0.00001 -0.00016 0.00000 -0.00016 0.00284 D57 3.13442 0.00011 0.00372 0.00000 0.00372 3.13814 D58 -3.12835 -0.00008 -0.00449 0.00000 -0.00449 -3.13284 D59 0.00308 0.00003 -0.00060 0.00000 -0.00061 0.00247 D60 -0.00973 0.00006 0.00344 0.00000 0.00344 -0.00630 D61 3.12682 0.00016 0.00510 0.00000 0.00509 3.13191 D62 -3.14116 -0.00005 -0.00044 0.00000 -0.00044 3.14159 D63 -0.00460 0.00005 0.00122 0.00000 0.00121 -0.00339 D64 0.00241 0.00004 -0.00152 0.00000 -0.00152 0.00089 D65 3.11290 0.00033 0.01157 0.00000 0.01154 3.12444 D66 -3.13417 -0.00005 -0.00316 0.00000 -0.00316 -3.13733 D67 -0.02368 0.00023 0.00993 0.00000 0.00990 -0.01378 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.400468 0.001800 NO RMS Displacement 0.084439 0.001200 NO Predicted change in Energy=-6.019432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032110 -0.013761 -0.039511 2 6 0 0.030634 -0.038220 1.511442 3 6 0 1.285650 -0.016427 2.318822 4 6 0 2.549021 0.256669 1.780549 5 6 0 3.668623 0.297263 2.603474 6 6 0 3.545204 0.050436 3.967405 7 6 0 2.293523 -0.231553 4.512469 8 6 0 1.173680 -0.258800 3.695462 9 1 0 0.196573 -0.470289 4.109474 10 1 0 2.194258 -0.427774 5.573102 11 1 0 4.421153 0.075734 4.604616 12 1 0 4.639732 0.518165 2.177659 13 1 0 2.663266 0.437597 0.724194 14 8 0 -1.059486 -0.004049 2.059537 15 6 0 0.218754 1.397060 -0.580028 16 6 0 -0.828125 2.315300 -0.463119 17 6 0 -0.695087 3.607091 -0.959080 18 6 0 0.485294 3.998099 -1.586366 19 6 0 1.526835 3.085626 -1.715184 20 6 0 1.396002 1.792263 -1.214898 21 1 0 2.206027 1.086331 -1.334705 22 1 0 2.446201 3.376668 -2.209512 23 1 0 0.588718 5.003651 -1.976043 24 1 0 -1.516445 4.306758 -0.860089 25 1 0 -1.753088 2.018888 0.017670 26 8 0 0.989823 -0.886936 -0.623204 27 1 0 0.726399 -1.797338 -0.443541 28 1 0 -0.980164 -0.336655 -0.299944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551147 0.000000 3 C 2.670787 1.492448 0.000000 4 C 3.117786 2.549833 1.400151 0.000000 5 C 4.506255 3.813141 2.420328 1.390095 0.000000 6 C 5.329290 4.288567 2.797835 2.411898 1.391569 7 C 5.087430 3.763536 2.423670 2.786939 2.411392 8 C 3.913215 2.474905 1.402291 2.413331 2.779638 9 H 4.177266 2.638937 2.144415 3.389155 3.861646 10 H 6.028907 4.618452 3.403691 3.870114 3.393837 11 H 6.390589 5.371905 3.881330 3.393077 2.149406 12 H 5.140912 4.690116 3.399350 2.144097 1.083129 13 H 2.776680 2.788711 2.155644 1.077809 2.135914 14 O 2.365941 1.220630 2.359459 3.628654 4.768823 15 C 1.522303 2.543553 3.396990 3.507557 4.821393 16 C 2.518724 3.189893 4.200499 4.547210 5.804930 17 C 3.805915 4.463008 5.272366 5.408801 6.533660 18 C 4.323558 5.108326 5.657516 5.439980 6.433081 19 C 3.827307 4.733724 5.094517 4.611725 5.568934 20 C 2.550187 3.556378 3.971236 3.558118 4.688261 21 H 2.759284 3.754664 3.925739 3.242035 4.274467 22 H 4.693799 5.598386 5.776312 5.066118 5.843106 23 H 5.406883 6.155849 6.643250 6.363066 7.253129 24 H 4.662429 5.186178 6.053688 6.316977 7.413315 25 H 2.705894 3.105594 4.321081 4.972052 6.248626 26 O 1.421389 2.489393 3.082339 3.084957 4.357723 27 H 1.956125 2.720394 3.333924 3.533762 4.725287 28 H 1.093977 2.095686 3.477700 4.139521 5.517510 6 7 8 9 10 6 C 0.000000 7 C 1.394029 0.000000 8 C 2.407012 1.386467 0.000000 9 H 3.391853 2.148627 1.082068 0.000000 10 H 2.152209 1.083189 2.143750 2.476844 0.000000 11 H 1.083496 2.151680 3.388887 4.288401 2.480030 12 H 2.149408 3.393835 3.862761 4.944756 4.290009 13 H 3.383212 3.864647 3.395920 4.285902 4.947802 14 O 4.984586 4.160685 2.779961 2.448940 4.807446 15 C 5.792910 5.735030 4.683329 5.047664 6.715180 16 C 6.624588 6.402158 5.284602 5.451433 7.286647 17 C 7.409461 7.321531 6.332627 6.565845 8.203527 18 C 7.469368 7.639073 6.818561 7.245167 8.588765 19 C 6.751149 7.097545 6.370636 6.952753 8.118408 20 C 5.874461 6.140367 5.326155 5.908190 7.186287 21 H 5.565864 5.994491 5.308268 6.008333 7.071807 22 H 7.101122 7.630701 7.050154 7.732367 8.666392 23 H 8.282495 8.509671 7.758966 8.194591 9.437570 24 H 8.187872 7.998530 6.988142 7.102898 8.807443 25 H 6.895441 6.453120 5.223025 5.171077 7.240892 26 O 5.336884 5.338942 4.367979 4.816750 6.328957 27 H 5.551250 5.428591 4.438300 4.771973 6.342737 28 H 6.232099 5.821288 4.539645 4.565692 6.676670 11 12 13 14 15 11 H 0.000000 12 H 2.476619 0.000000 13 H 4.275369 2.454683 0.000000 14 O 6.043277 5.724312 3.979582 0.000000 15 C 6.803425 5.284159 2.932099 3.250277 0.000000 16 C 7.632333 6.332525 4.138272 3.434632 1.397423 17 C 8.342727 6.916711 4.915042 4.720716 2.421368 18 C 8.318906 6.598272 4.770684 5.629932 2.801636 19 C 7.574721 5.606801 3.775460 5.521201 2.418866 20 C 6.779731 4.863595 2.683497 4.469684 1.394689 21 H 6.419005 4.310735 2.206579 4.834603 2.148335 22 H 7.824892 5.677138 4.158352 6.476409 3.396408 23 H 9.070667 7.333727 5.695953 6.639242 3.885001 24 H 9.111510 7.840909 5.911881 5.226478 3.399366 25 H 7.933295 6.912733 4.743821 2.956785 2.152226 26 O 6.326994 4.810507 2.523942 3.489449 2.411027 27 H 6.530198 5.248468 3.179622 3.559588 3.237361 28 H 7.307462 6.201006 3.863018 2.384129 2.126410 16 17 18 19 20 16 C 0.000000 17 C 1.390108 0.000000 18 C 2.412170 1.392721 0.000000 19 C 2.776131 2.404278 1.390687 0.000000 20 C 2.405303 2.780593 2.415180 1.392908 0.000000 21 H 3.387641 3.861578 3.391556 2.145518 1.081126 22 H 3.859742 3.388859 2.149337 1.083652 2.145348 23 H 3.394645 2.152382 1.083365 2.151030 3.397656 24 H 2.144125 1.083495 2.151675 3.388790 3.864055 25 H 1.083778 2.143781 3.391248 3.859872 3.389300 26 O 3.685768 4.811239 5.004578 4.154763 2.773660 27 H 4.396671 5.611974 5.911960 5.108924 3.732103 28 H 2.661318 4.008599 4.753161 4.472131 3.318975 21 22 23 24 25 21 H 0.000000 22 H 2.463456 0.000000 23 H 4.286304 2.480288 0.000000 24 H 4.945018 4.288190 2.482483 0.000000 25 H 4.286394 4.943475 4.285762 2.461871 0.000000 26 O 2.424700 4.776582 6.057234 5.771651 4.046986 27 H 3.361401 5.731205 6.972874 6.516428 4.574292 28 H 3.639703 5.401407 5.812880 4.707722 2.499375 26 27 28 26 O 0.000000 27 H 0.964625 0.000000 28 H 2.070786 2.250904 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 0.658511 -1.182323 1.000588 2 6 0 -0.581414 -1.386724 0.091267 3 6 0 -1.657167 -0.361492 -0.046780 4 6 0 -1.545566 0.948783 0.433998 5 6 0 -2.576064 1.859989 0.233646 6 6 0 -3.734680 1.472357 -0.432549 7 6 0 -3.860233 0.167712 -0.907371 8 6 0 -2.827719 -0.738559 -0.720613 9 1 0 -2.912350 -1.751778 -1.090877 10 1 0 -4.762157 -0.138535 -1.423166 11 1 0 -4.538873 2.183234 -0.580503 12 1 0 -2.475282 2.873488 0.602198 13 1 0 -0.659950 1.261077 0.962987 14 8 0 -0.610169 -2.408764 -0.575474 15 6 0 1.719605 -0.327544 0.321735 16 6 0 2.455274 -0.868019 -0.736315 17 6 0 3.441161 -0.118885 -1.368156 18 6 0 3.711289 1.180617 -0.946259 19 6 0 2.989813 1.720366 0.113059 20 6 0 1.998935 0.971963 0.744125 21 1 0 1.455213 1.395805 1.576927 22 1 0 3.198069 2.727275 0.455206 23 1 0 4.481630 1.764084 -1.435974 24 1 0 4.002300 -0.552983 -2.187084 25 1 0 2.257072 -1.880592 -1.067958 26 8 0 0.346637 -0.643377 2.278328 27 1 0 -0.153196 -1.301109 2.776382 28 1 0 1.065318 -2.192282 1.106771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9445805 0.3417082 0.3108497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0112655208 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.08D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000228 -0.003696 0.000617 Ang= 0.43 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.003139 0.004655 -0.000659 Ang= 0.65 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. Inv3: Mode=1 IEnd= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1699 163. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1661 167. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.367789184 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001163499 -0.002091758 -0.000301190 2 6 -0.000213208 0.009380654 0.000083125 3 6 0.000086916 -0.002720850 0.000128107 4 6 -0.000502225 -0.001036410 -0.000051977 5 6 0.000052933 0.000147152 0.000047125 6 6 0.000056412 0.000065191 -0.000049963 7 6 -0.000127739 0.000093260 -0.000016795 8 6 0.000006265 -0.000085595 0.000178124 9 1 0.000010972 -0.000018063 0.000003390 10 1 -0.000015139 0.000000502 0.000001460 11 1 -0.000003881 -0.000015609 -0.000028572 12 1 -0.000026871 0.000018248 -0.000035228 13 1 0.000097609 -0.000249190 -0.000227089 14 8 -0.000235219 -0.002816150 -0.000062460 15 6 -0.000099708 -0.000735329 0.000111727 16 6 0.000467660 -0.000016505 0.000925037 17 6 0.000032337 0.000277858 0.000295034 18 6 -0.000200317 -0.000058141 0.000131318 19 6 0.000327648 -0.000338910 -0.000060802 20 6 -0.000710867 0.000310181 -0.000344695 21 1 0.000100415 -0.000152824 -0.000600783 22 1 -0.000020955 -0.000005116 0.000011055 23 1 -0.000003127 -0.000023636 -0.000028424 24 1 -0.000016248 -0.000026049 -0.000077293 25 1 -0.000087997 -0.000228057 -0.000046860 26 8 0.001474459 0.000716629 0.000133297 27 1 0.000245570 -0.000029802 0.000281294 28 1 0.000467804 -0.000361679 -0.000397959 ------------------------------------------------------------------- Cartesian Forces: Max 0.009380654 RMS 0.001182573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491984 RMS 0.000513335 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 4 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00637 0.00889 0.01401 0.01455 Eigenvalues --- 0.01704 0.02036 0.02144 0.02146 0.02162 Eigenvalues --- 0.02171 0.02180 0.02184 0.02191 0.02192 Eigenvalues --- 0.02198 0.02200 0.02202 0.02207 0.02209 Eigenvalues --- 0.02225 0.02225 0.02610 0.06010 0.06928 Eigenvalues --- 0.07926 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16075 0.18550 0.20938 0.21992 Eigenvalues --- 0.22000 0.22001 0.22004 0.23472 0.23524 Eigenvalues --- 0.24623 0.24989 0.25134 0.27720 0.29693 Eigenvalues --- 0.33042 0.34277 0.35298 0.35552 0.35556 Eigenvalues --- 0.35574 0.35576 0.35589 0.35612 0.35621 Eigenvalues --- 0.35735 0.35862 0.41453 0.42111 0.42366 Eigenvalues --- 0.42431 0.42459 0.44975 0.45877 0.46222 Eigenvalues --- 0.46637 0.46921 0.46969 0.47175 0.47650 Eigenvalues --- 0.48201 0.54509 0.95126 RFO step: Lambda=-1.78315403D-03 EMin= 2.34428089D-03 Quartic linear search produced a step of -0.00528. Iteration 1 RMS(Cart)= 0.10845081 RMS(Int)= 0.00218091 Iteration 2 RMS(Cart)= 0.00504587 RMS(Int)= 0.00014040 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00014034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93124 -0.00007 -0.00003 -0.00376 -0.00380 2.92745 R2 2.87674 -0.00106 0.00001 -0.00395 -0.00395 2.87279 R3 2.68604 0.00056 -0.00000 -0.00101 -0.00101 2.68502 R4 2.06732 -0.00023 0.00001 0.00027 0.00027 2.06759 R5 2.82032 -0.00039 -0.00002 -0.00278 -0.00280 2.81752 R6 2.30666 0.00010 0.00000 0.00029 0.00029 2.30695 R7 2.64590 -0.00050 0.00000 -0.00048 -0.00048 2.64542 R8 2.64995 0.00010 -0.00000 0.00027 0.00026 2.65021 R9 2.62690 -0.00002 -0.00000 0.00005 0.00005 2.62695 R10 2.03676 0.00019 0.00002 0.00348 0.00350 2.04026 R11 2.62968 -0.00001 0.00000 0.00027 0.00028 2.62996 R12 2.04682 -0.00001 -0.00000 -0.00004 -0.00004 2.04678 R13 2.63433 0.00013 0.00000 0.00085 0.00085 2.63519 R14 2.04751 -0.00002 -0.00000 -0.00002 -0.00002 2.04749 R15 2.62004 -0.00007 0.00000 -0.00019 -0.00018 2.61986 R16 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R17 2.04481 -0.00001 0.00000 -0.00021 -0.00021 2.04460 R18 2.64075 -0.00031 0.00000 0.00015 0.00016 2.64090 R19 2.63558 -0.00006 -0.00000 -0.00136 -0.00136 2.63422 R20 2.62692 0.00002 -0.00000 -0.00001 -0.00001 2.62691 R21 2.04804 0.00012 -0.00000 -0.00011 -0.00011 2.04793 R22 2.63186 -0.00003 0.00000 0.00045 0.00045 2.63231 R23 2.04751 -0.00001 0.00000 0.00001 0.00001 2.04752 R24 2.62802 0.00021 -0.00000 0.00037 0.00037 2.62838 R25 2.04726 -0.00001 0.00000 0.00006 0.00006 2.04732 R26 2.63221 -0.00027 0.00000 0.00017 0.00018 2.63239 R27 2.04780 -0.00002 0.00000 -0.00004 -0.00004 2.04776 R28 2.04303 0.00024 0.00000 0.00119 0.00119 2.04423 R29 1.82288 0.00001 -0.00000 -0.00008 -0.00008 1.82279 A1 1.94954 -0.00066 -0.00004 -0.01190 -0.01202 1.93752 A2 1.98401 0.00028 -0.00005 -0.00324 -0.00344 1.98057 A3 1.80544 -0.00009 0.00007 0.00951 0.00963 1.81507 A4 1.91868 0.00000 -0.00001 -0.00793 -0.00806 1.91062 A5 1.87807 -0.00002 0.00005 0.01155 0.01166 1.88973 A6 1.92238 0.00049 -0.00002 0.00434 0.00434 1.92672 A7 2.14109 -0.00015 -0.00010 -0.01272 -0.01377 2.12732 A8 2.03687 -0.00009 0.00006 0.00679 0.00590 2.04277 A9 2.10329 0.00039 0.00005 0.01063 0.00973 2.11301 A10 2.15752 -0.00061 -0.00005 -0.00962 -0.00967 2.14785 A11 2.05038 0.00040 0.00004 0.00702 0.00706 2.05744 A12 2.07506 0.00021 0.00002 0.00263 0.00264 2.07771 A13 2.10000 0.00001 -0.00001 -0.00114 -0.00115 2.09885 A14 2.10038 0.00003 -0.00000 -0.00140 -0.00140 2.09898 A15 2.08281 -0.00004 0.00001 0.00254 0.00255 2.08536 A16 2.09858 -0.00004 -0.00000 -0.00043 -0.00043 2.09815 A17 2.08902 -0.00002 0.00000 -0.00013 -0.00013 2.08889 A18 2.09557 0.00007 0.00000 0.00056 0.00056 2.09613 A19 2.09295 0.00001 0.00001 0.00070 0.00070 2.09365 A20 2.09507 -0.00002 -0.00000 -0.00044 -0.00044 2.09463 A21 2.09517 0.00002 -0.00000 -0.00026 -0.00026 2.09491 A22 2.09300 -0.00003 -0.00000 0.00029 0.00029 2.09329 A23 2.09646 0.00003 -0.00000 0.00006 0.00006 2.09652 A24 2.09373 -0.00000 0.00000 -0.00036 -0.00035 2.09337 A25 2.10668 -0.00015 -0.00001 -0.00204 -0.00206 2.10463 A26 2.07316 0.00008 0.00000 0.00113 0.00114 2.07429 A27 2.10334 0.00006 0.00001 0.00092 0.00092 2.10426 A28 2.07993 -0.00103 0.00004 0.00339 0.00340 2.08333 A29 2.12672 0.00090 -0.00005 -0.00518 -0.00526 2.12146 A30 2.07629 0.00013 0.00001 0.00207 0.00206 2.07835 A31 2.10491 0.00004 -0.00001 -0.00116 -0.00116 2.10375 A32 2.09067 -0.00019 0.00001 0.00009 0.00010 2.09077 A33 2.08761 0.00015 -0.00000 0.00107 0.00106 2.08867 A34 2.09752 -0.00017 0.00000 -0.00018 -0.00018 2.09734 A35 2.08855 0.00010 -0.00000 0.00006 0.00006 2.08861 A36 2.09710 0.00007 -0.00000 0.00012 0.00012 2.09722 A37 2.08549 0.00010 -0.00000 0.00040 0.00040 2.08588 A38 2.09844 -0.00003 -0.00000 -0.00016 -0.00016 2.09829 A39 2.09924 -0.00006 0.00000 -0.00023 -0.00023 2.09901 A40 2.10090 -0.00010 0.00000 -0.00003 -0.00003 2.10087 A41 2.09605 0.00005 -0.00000 0.00017 0.00017 2.09622 A42 2.08623 0.00005 -0.00000 -0.00013 -0.00013 2.08610 A43 2.10121 -0.00001 -0.00000 -0.00104 -0.00105 2.10017 A44 2.09191 0.00023 -0.00002 -0.00110 -0.00112 2.09080 A45 2.08992 -0.00023 0.00002 0.00217 0.00219 2.09211 A46 1.89578 0.00012 -0.00000 -0.00009 -0.00009 1.89569 D1 -1.41135 -0.00218 -0.00010 -0.14300 -0.14308 -1.55443 D2 1.66349 0.00045 0.00025 -0.06219 -0.06202 1.60147 D3 0.77218 -0.00249 -0.00018 -0.16599 -0.16610 0.60608 D4 -2.43616 0.00014 0.00017 -0.08519 -0.08505 -2.52121 D5 2.85673 -0.00181 -0.00018 -0.15636 -0.15649 2.70024 D6 -0.35162 0.00082 0.00016 -0.07556 -0.07543 -0.42705 D7 -1.25207 0.00108 -0.00039 0.09164 0.09130 -1.16077 D8 1.91362 0.00098 -0.00037 0.07786 0.07755 1.99117 D9 2.81178 0.00121 -0.00029 0.11105 0.11070 2.92247 D10 -0.30572 0.00111 -0.00028 0.09727 0.09695 -0.20877 D11 0.71807 0.00063 -0.00029 0.10342 0.10311 0.82118 D12 -2.39943 0.00052 -0.00028 0.08964 0.08937 -2.31006 D13 1.18127 0.00014 0.00008 0.00504 0.00511 1.18638 D14 -2.90198 -0.00053 -0.00001 -0.01972 -0.01972 -2.92170 D15 -0.83539 -0.00025 0.00003 -0.00776 -0.00773 -0.84312 D16 0.19836 0.00047 0.00028 0.01351 0.01385 0.21222 D17 -2.96585 0.00070 0.00026 0.01513 0.01545 -2.95040 D18 -2.87401 -0.00224 -0.00008 -0.07009 -0.07024 -2.94425 D19 0.24496 -0.00200 -0.00010 -0.06847 -0.06864 0.17632 D20 3.10891 -0.00002 -0.00002 0.00018 0.00016 3.10907 D21 -0.03258 -0.00004 0.00000 0.00002 0.00002 -0.03256 D22 -0.00975 -0.00025 0.00000 -0.00151 -0.00151 -0.01126 D23 3.13194 -0.00028 0.00002 -0.00167 -0.00164 3.13029 D24 -3.12202 0.00004 0.00001 0.00065 0.00066 -3.12136 D25 0.02219 -0.00007 0.00002 -0.00072 -0.00071 0.02147 D26 -0.00194 0.00025 -0.00001 0.00202 0.00202 0.00008 D27 -3.14092 0.00014 -0.00001 0.00065 0.00065 -3.14028 D28 0.01379 0.00010 0.00000 0.00032 0.00032 0.01411 D29 -3.13213 0.00006 0.00001 0.00035 0.00036 -3.13177 D30 -3.12790 0.00013 -0.00002 0.00048 0.00045 -3.12745 D31 0.00937 0.00008 -0.00001 0.00051 0.00049 0.00986 D32 -0.00604 0.00005 -0.00001 0.00038 0.00037 -0.00567 D33 3.13373 -0.00003 -0.00000 0.00028 0.00028 3.13401 D34 3.13989 0.00010 -0.00001 0.00034 0.00033 3.14023 D35 -0.00352 0.00002 -0.00000 0.00025 0.00024 -0.00328 D36 -0.00563 -0.00006 0.00000 0.00012 0.00012 -0.00551 D37 3.13766 -0.00007 0.00000 -0.00016 -0.00016 3.13750 D38 3.13778 0.00002 -0.00000 0.00021 0.00021 3.13800 D39 -0.00211 0.00001 -0.00000 -0.00007 -0.00007 -0.00218 D40 0.00962 -0.00010 0.00001 -0.00134 -0.00134 0.00828 D41 -3.13463 0.00001 0.00000 0.00006 0.00006 -3.13457 D42 -3.13367 -0.00009 0.00000 -0.00106 -0.00106 -3.13472 D43 0.00527 0.00003 0.00000 0.00034 0.00034 0.00561 D44 -3.12955 -0.00023 0.00005 -0.00748 -0.00747 -3.13703 D45 0.01122 -0.00018 0.00003 -0.00926 -0.00926 0.00196 D46 -0.01135 -0.00012 0.00003 0.00579 0.00583 -0.00552 D47 3.12942 -0.00007 0.00002 0.00401 0.00404 3.13346 D48 3.12542 0.00014 -0.00003 0.00797 0.00791 3.13333 D49 0.00189 0.00036 -0.00009 0.00585 0.00574 0.00763 D50 0.00787 0.00005 -0.00002 -0.00579 -0.00581 0.00206 D51 -3.11566 0.00027 -0.00008 -0.00792 -0.00799 -3.12364 D52 0.00605 0.00010 -0.00002 -0.00230 -0.00233 0.00372 D53 -3.14143 0.00001 -0.00000 -0.00276 -0.00276 3.13899 D54 -3.13472 0.00005 -0.00001 -0.00052 -0.00054 -3.13527 D55 0.00098 -0.00005 0.00001 -0.00099 -0.00098 0.00000 D56 0.00284 -0.00001 -0.00000 -0.00126 -0.00126 0.00158 D57 3.13814 -0.00008 0.00002 0.00065 0.00067 3.13881 D58 -3.13284 0.00009 -0.00002 -0.00079 -0.00082 -3.13365 D59 0.00247 0.00002 -0.00000 0.00111 0.00111 0.00358 D60 -0.00630 -0.00006 0.00002 0.00124 0.00125 -0.00504 D61 3.13191 -0.00008 0.00002 0.00310 0.00312 3.13503 D62 3.14159 0.00001 -0.00000 -0.00067 -0.00067 3.14092 D63 -0.00339 -0.00001 0.00001 0.00119 0.00120 -0.00220 D64 0.00089 0.00005 -0.00001 0.00234 0.00232 0.00322 D65 3.12444 -0.00017 0.00005 0.00442 0.00447 3.12891 D66 -3.13733 0.00006 -0.00001 0.00048 0.00047 -3.13686 D67 -0.01378 -0.00015 0.00005 0.00257 0.00261 -0.01117 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.453009 0.001800 NO RMS Displacement 0.109315 0.001200 NO Predicted change in Energy=-1.031025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104712 0.023372 -0.035666 2 6 0 0.055126 0.054181 1.512371 3 6 0 1.293224 -0.000864 2.341265 4 6 0 2.577098 0.164411 1.808288 5 6 0 3.689708 0.140480 2.641332 6 6 0 3.536176 -0.064788 4.009237 7 6 0 2.262175 -0.240446 4.548347 8 6 0 1.149953 -0.203764 3.721524 9 1 0 0.156312 -0.332363 4.129901 10 1 0 2.139892 -0.404183 5.612085 11 1 0 4.406190 -0.089846 4.654517 12 1 0 4.678063 0.278442 2.220329 13 1 0 2.710913 0.311417 0.747088 14 8 0 -1.048434 0.110419 2.031318 15 6 0 0.225464 1.427681 -0.605218 16 6 0 -0.835375 2.323984 -0.449386 17 6 0 -0.753125 3.612228 -0.965183 18 6 0 0.389904 4.021122 -1.648283 19 6 0 1.445876 3.130708 -1.811481 20 6 0 1.366282 1.840851 -1.291492 21 1 0 2.187515 1.151171 -1.433336 22 1 0 2.337124 3.436719 -2.346539 23 1 0 0.453907 5.024096 -2.052874 24 1 0 -1.584945 4.294840 -0.838346 25 1 0 -1.730818 2.012443 0.075564 26 8 0 1.149748 -0.788789 -0.552499 27 1 0 0.952729 -1.710748 -0.348562 28 1 0 -0.870313 -0.380973 -0.323649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549137 0.000000 3 C 2.657621 1.490967 0.000000 4 C 3.087516 2.541665 1.399897 0.000000 5 C 4.475738 3.806860 2.419329 1.390120 0.000000 6 C 5.305088 4.285581 2.795899 2.411750 1.391715 7 C 5.073206 3.764972 2.422287 2.787652 2.412397 8 C 3.906482 2.479020 1.402430 2.415113 2.781308 9 H 4.181047 2.647852 2.145153 3.390704 3.863199 10 H 6.018460 4.622121 3.402613 3.870829 3.394696 11 H 6.365010 5.368946 3.879382 3.392822 2.149258 12 H 5.105890 4.682204 3.398495 2.144022 1.083108 13 H 2.736414 2.775794 2.156098 1.079659 2.139022 14 O 2.368490 1.220785 2.364702 3.632787 4.777343 15 C 1.520215 2.529763 3.444215 3.598757 4.919142 16 C 2.519472 3.129455 4.209938 4.626643 5.898864 17 C 3.805230 4.410356 5.307973 5.538048 6.693186 18 C 4.320171 5.083152 5.736624 5.621915 6.659496 19 C 3.822012 4.737847 5.203397 4.814697 5.814102 20 C 2.543991 3.573928 4.073594 3.726280 4.874081 21 H 2.750179 3.798376 4.046549 3.410807 4.458812 22 H 4.687723 5.616072 5.906116 5.294165 6.129725 23 H 5.403546 6.129441 6.727788 6.559958 7.507042 24 H 4.663118 5.118485 6.070161 6.433329 7.562329 25 H 2.708865 3.014765 4.281547 4.997570 6.282477 26 O 1.420853 2.484448 3.002545 2.918773 4.185151 27 H 1.955559 2.717304 3.205435 3.287370 4.456183 28 H 1.094122 2.101611 3.453570 4.089896 5.464139 6 7 8 9 10 6 C 0.000000 7 C 1.394480 0.000000 8 C 2.407521 1.386369 0.000000 9 H 3.392586 2.149000 1.081957 0.000000 10 H 2.152654 1.083191 2.143448 2.477220 0.000000 11 H 1.083484 2.151918 3.389179 4.288997 2.480292 12 H 2.149861 3.394912 3.864411 4.946289 4.290955 13 H 3.385883 3.867232 3.398423 4.287640 4.950388 14 O 4.996150 4.173568 2.790772 2.459983 4.822046 15 C 5.872093 5.787060 4.715611 5.052117 6.758374 16 C 6.685507 6.414705 5.265693 5.386046 7.282619 17 C 7.527510 7.371169 6.336302 6.507438 8.231741 18 C 7.655144 7.750135 6.874749 7.238426 8.680941 19 C 6.961415 7.244200 6.466871 6.996846 8.251451 20 C 6.036358 6.264035 5.418263 5.964762 7.300549 21 H 5.737512 6.141881 5.430007 6.105429 7.215217 22 H 7.354874 7.814513 7.175227 7.804242 8.839181 23 H 8.493899 8.634892 7.820401 8.185775 9.542555 24 H 8.290434 8.024064 6.964877 7.009026 8.807002 25 H 6.894194 6.405099 5.148150 5.049458 7.174647 26 O 5.198908 5.249457 4.313876 4.808337 6.255430 27 H 5.326706 5.277893 4.344595 4.752984 6.216574 28 H 6.187974 5.793839 4.525075 4.570605 6.655435 11 12 13 14 15 11 H 0.000000 12 H 2.476858 0.000000 13 H 4.278197 2.457885 0.000000 14 O 6.055923 5.732078 3.977731 0.000000 15 C 6.888118 5.397231 3.041749 3.210813 0.000000 16 C 7.703921 6.458297 4.249486 3.331540 1.397505 17 C 8.479676 7.124564 5.082006 4.618322 2.420631 18 C 8.529707 6.882014 4.988668 5.558946 2.800172 19 C 7.806699 5.902367 4.011857 5.487334 2.417597 20 C 6.951521 5.073647 2.881494 4.457164 1.393968 21 H 6.597318 4.507078 2.394449 4.853696 2.147529 22 H 8.107557 6.025860 4.413362 6.456928 3.395224 23 H 9.314614 7.656695 5.928171 6.563679 3.883567 24 H 9.235297 8.044389 6.069238 5.102175 3.398901 25 H 7.940359 6.977144 4.803480 2.812174 2.152313 26 O 6.181096 4.612652 2.310112 3.509514 2.402045 27 H 6.291623 4.943096 2.894964 3.603489 3.231799 28 H 7.260054 6.139310 3.801456 2.412274 2.133362 16 17 18 19 20 16 C 0.000000 17 C 1.390103 0.000000 18 C 2.412248 1.392959 0.000000 19 C 2.776727 2.404929 1.390881 0.000000 20 C 2.406211 2.781392 2.415408 1.393002 0.000000 21 H 3.388438 3.863073 3.393262 2.147461 1.081759 22 H 3.860327 3.389482 2.149595 1.083630 2.145334 23 H 3.394706 2.152526 1.083396 2.151090 3.397820 24 H 2.144159 1.083499 2.151963 3.389405 3.864860 25 H 1.083720 2.144376 3.391740 3.860420 3.389737 26 O 3.693332 4.812503 4.991328 4.127370 2.740074 27 H 4.414356 5.623543 5.904268 5.081636 3.697837 28 H 2.708102 4.046103 4.766680 4.462093 3.297814 21 22 23 24 25 21 H 0.000000 22 H 2.465776 0.000000 23 H 4.288213 2.480425 0.000000 24 H 4.946526 4.288781 2.482703 0.000000 25 H 4.286246 4.944017 4.286412 2.462893 0.000000 26 O 2.369870 4.741663 6.043588 5.779579 4.066821 27 H 3.300305 5.692529 6.965029 6.538101 4.609063 28 H 3.595717 5.380939 5.827396 4.758028 2.574545 26 27 28 26 O 0.000000 27 H 0.964580 0.000000 28 H 2.073483 2.256636 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 0.636780 -0.940996 1.163999 2 6 0 -0.548341 -1.312389 0.238049 3 6 0 -1.673979 -0.368643 -0.017424 4 6 0 -1.633845 0.983408 0.343213 5 6 0 -2.701990 1.820601 0.042201 6 6 0 -3.826183 1.316511 -0.605066 7 6 0 -3.879900 -0.031111 -0.959474 8 6 0 -2.810402 -0.865193 -0.672245 9 1 0 -2.838568 -1.910928 -0.948428 10 1 0 -4.755137 -0.427098 -1.459929 11 1 0 -4.659786 1.970446 -0.831809 12 1 0 -2.657293 2.867213 0.317389 13 1 0 -0.773138 1.384093 0.857312 14 8 0 -0.531371 -2.423948 -0.266394 15 6 0 1.745084 -0.254485 0.382066 16 6 0 2.453306 -0.977714 -0.581460 17 6 0 3.475018 -0.375680 -1.306749 18 6 0 3.806051 0.957468 -1.075517 19 6 0 3.108327 1.679703 -0.113172 20 6 0 2.081552 1.078689 0.611376 21 1 0 1.552080 1.644509 1.366166 22 1 0 3.361934 2.715597 0.078823 23 1 0 4.603896 1.426810 -1.638462 24 1 0 4.016572 -0.950278 -2.048724 25 1 0 2.206396 -2.017062 -0.763781 26 8 0 0.260527 -0.127003 2.266121 27 1 0 -0.290924 -0.649384 2.860624 28 1 0 1.011856 -1.907310 1.514224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9866685 0.3316709 0.3058806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5837429214 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.08D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997004 0.077240 0.003677 -0.002023 Ang= 8.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14139723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1786 539. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-14 for 1282 1227. Error on total polarization charges = 0.01782 SCF Done: E(RB3LYP) = -691.368300729 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001075216 -0.000294395 0.000157392 2 6 -0.000807383 -0.001295670 0.000723221 3 6 -0.000509214 0.000419782 -0.000196329 4 6 0.001485928 0.001287847 -0.000313000 5 6 -0.000097087 -0.000014768 0.000469190 6 6 0.000075894 -0.000082899 -0.000150875 7 6 -0.000118450 -0.000061069 0.000005909 8 6 0.000099957 0.000150777 -0.000176508 9 1 -0.000138908 0.000014646 0.000000297 10 1 0.000039247 0.000033710 0.000020820 11 1 -0.000013227 -0.000019874 0.000062410 12 1 0.000038248 0.000015422 0.000046778 13 1 0.000117814 -0.000066969 0.001551356 14 8 0.000485159 0.000736225 -0.000078203 15 6 -0.000488762 0.000579594 0.000465207 16 6 0.000070204 0.000308694 0.000162472 17 6 0.000032965 -0.000090880 0.000111769 18 6 0.000166930 -0.000065480 0.000010840 19 6 0.000024913 0.000151801 0.000061169 20 6 0.000107798 -0.000013697 -0.000318370 21 1 -0.000230557 0.000305393 -0.000192559 22 1 -0.000009263 0.000039553 -0.000012928 23 1 -0.000007442 -0.000018191 -0.000043722 24 1 0.000015956 0.000023090 -0.000015663 25 1 0.000090064 -0.000124880 -0.000004339 26 8 -0.002099022 -0.001553107 -0.001970190 27 1 0.000234732 -0.000213738 0.000033693 28 1 0.000358290 -0.000150916 -0.000409837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099022 RMS 0.000541073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186554 RMS 0.000997852 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 DE= -5.12D-04 DEPred=-1.03D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 3.95D-01 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00631 0.01218 0.01381 0.01437 Eigenvalues --- 0.01758 0.02064 0.02144 0.02148 0.02164 Eigenvalues --- 0.02171 0.02180 0.02184 0.02191 0.02193 Eigenvalues --- 0.02198 0.02201 0.02202 0.02207 0.02210 Eigenvalues --- 0.02225 0.02243 0.03432 0.06120 0.06784 Eigenvalues --- 0.07871 0.15929 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16071 0.18078 0.20538 0.21995 Eigenvalues --- 0.22000 0.22006 0.22008 0.23469 0.23510 Eigenvalues --- 0.24648 0.24994 0.25328 0.27727 0.29669 Eigenvalues --- 0.33031 0.34280 0.35148 0.35552 0.35557 Eigenvalues --- 0.35574 0.35576 0.35589 0.35612 0.35621 Eigenvalues --- 0.35738 0.35853 0.40301 0.42142 0.42365 Eigenvalues --- 0.42457 0.42477 0.44383 0.46037 0.46188 Eigenvalues --- 0.46598 0.46943 0.46964 0.47115 0.47198 Eigenvalues --- 0.47717 0.54514 0.95164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.90029229D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87695 0.12305 Iteration 1 RMS(Cart)= 0.13949349 RMS(Int)= 0.00387054 Iteration 2 RMS(Cart)= 0.00769151 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00001973 RMS(Int)= 0.00002102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92745 0.00196 0.00047 0.00300 0.00347 2.93091 R2 2.87279 0.00090 0.00049 -0.00351 -0.00302 2.86977 R3 2.68502 0.00035 0.00012 -0.00056 -0.00044 2.68459 R4 2.06759 -0.00016 -0.00003 -0.00046 -0.00049 2.06710 R5 2.81752 0.00149 0.00034 0.00117 0.00151 2.81903 R6 2.30695 -0.00044 -0.00004 0.00014 0.00011 2.30705 R7 2.64542 0.00132 0.00006 0.00093 0.00099 2.64641 R8 2.65021 0.00010 -0.00003 0.00099 0.00096 2.65117 R9 2.62695 0.00035 -0.00001 0.00066 0.00065 2.62760 R10 2.04026 -0.00152 -0.00043 0.00032 -0.00011 2.04014 R11 2.62996 -0.00034 -0.00003 -0.00039 -0.00043 2.62953 R12 2.04678 0.00002 0.00000 -0.00000 0.00000 2.04678 R13 2.63519 -0.00034 -0.00010 0.00037 0.00027 2.63545 R14 2.04749 0.00003 0.00000 0.00002 0.00003 2.04751 R15 2.61986 -0.00013 0.00002 -0.00053 -0.00051 2.61935 R16 2.04693 0.00001 -0.00000 0.00002 0.00002 2.04696 R17 2.04460 0.00012 0.00003 -0.00015 -0.00012 2.04448 R18 2.64090 -0.00001 -0.00002 -0.00004 -0.00006 2.64085 R19 2.63422 0.00040 0.00017 -0.00076 -0.00059 2.63363 R20 2.62691 -0.00006 0.00000 -0.00001 -0.00001 2.62690 R21 2.04793 -0.00004 0.00001 -0.00013 -0.00012 2.04782 R22 2.63231 -0.00000 -0.00006 0.00032 0.00026 2.63257 R23 2.04752 0.00000 -0.00000 -0.00000 -0.00000 2.04752 R24 2.62838 -0.00021 -0.00005 0.00027 0.00022 2.62861 R25 2.04732 -0.00000 -0.00001 0.00006 0.00005 2.04737 R26 2.63239 0.00007 -0.00002 -0.00005 -0.00007 2.63232 R27 2.04776 0.00001 0.00000 -0.00008 -0.00007 2.04769 R28 2.04423 -0.00035 -0.00015 0.00070 0.00055 2.04478 R29 1.82279 0.00016 0.00001 0.00013 0.00014 1.82293 A1 1.93752 -0.00270 0.00148 -0.01508 -0.01358 1.92394 A2 1.98057 0.00316 0.00042 0.01391 0.01434 1.99491 A3 1.81507 -0.00029 -0.00118 0.00022 -0.00097 1.81410 A4 1.91062 0.00087 0.00099 -0.00281 -0.00176 1.90886 A5 1.88973 0.00054 -0.00143 0.00713 0.00567 1.89540 A6 1.92672 -0.00176 -0.00053 -0.00331 -0.00386 1.92286 A7 2.12732 0.00619 0.00169 0.00710 0.00891 2.13623 A8 2.04277 -0.00295 -0.00073 -0.00657 -0.00719 2.03558 A9 2.11301 -0.00322 -0.00120 -0.00074 -0.00183 2.11118 A10 2.14785 0.00428 0.00119 0.00301 0.00418 2.15202 A11 2.05744 -0.00323 -0.00087 -0.00257 -0.00346 2.05398 A12 2.07771 -0.00105 -0.00033 -0.00066 -0.00100 2.07671 A13 2.09885 0.00005 0.00014 -0.00020 -0.00006 2.09879 A14 2.09898 0.00030 0.00017 -0.00050 -0.00033 2.09864 A15 2.08536 -0.00035 -0.00031 0.00070 0.00039 2.08575 A16 2.09815 0.00030 0.00005 0.00054 0.00059 2.09875 A17 2.08889 -0.00009 0.00002 -0.00059 -0.00058 2.08832 A18 2.09613 -0.00021 -0.00007 0.00005 -0.00002 2.09612 A19 2.09365 -0.00013 -0.00009 -0.00032 -0.00041 2.09324 A20 2.09463 0.00013 0.00005 0.00025 0.00031 2.09493 A21 2.09491 0.00001 0.00003 0.00007 0.00010 2.09501 A22 2.09329 0.00005 -0.00004 0.00023 0.00020 2.09349 A23 2.09652 -0.00007 -0.00001 0.00005 0.00004 2.09656 A24 2.09337 0.00002 0.00004 -0.00028 -0.00024 2.09314 A25 2.10463 0.00078 0.00025 0.00043 0.00068 2.10531 A26 2.07429 -0.00045 -0.00014 -0.00024 -0.00038 2.07392 A27 2.10426 -0.00033 -0.00011 -0.00019 -0.00031 2.10396 A28 2.08333 -0.00048 -0.00042 -0.00102 -0.00151 2.08182 A29 2.12146 0.00077 0.00065 0.00019 0.00077 2.12223 A30 2.07835 -0.00029 -0.00025 0.00103 0.00074 2.07909 A31 2.10375 0.00015 0.00014 -0.00037 -0.00021 2.10353 A32 2.09077 -0.00023 -0.00001 -0.00159 -0.00161 2.08916 A33 2.08867 0.00008 -0.00013 0.00196 0.00182 2.09049 A34 2.09734 0.00005 0.00002 -0.00044 -0.00042 2.09692 A35 2.08861 0.00000 -0.00001 0.00031 0.00030 2.08892 A36 2.09722 -0.00005 -0.00001 0.00012 0.00011 2.09732 A37 2.08588 -0.00000 -0.00005 0.00043 0.00038 2.08626 A38 2.09829 0.00001 0.00002 -0.00006 -0.00004 2.09825 A39 2.09901 -0.00001 0.00003 -0.00037 -0.00033 2.09867 A40 2.10087 0.00000 0.00000 -0.00015 -0.00014 2.10073 A41 2.09622 -0.00005 -0.00002 0.00009 0.00007 2.09629 A42 2.08610 0.00005 0.00002 0.00006 0.00007 2.08617 A43 2.10017 0.00009 0.00013 -0.00049 -0.00034 2.09982 A44 2.09080 0.00015 0.00014 0.00087 0.00100 2.09180 A45 2.09211 -0.00025 -0.00027 -0.00039 -0.00067 2.09144 A46 1.89569 0.00045 0.00001 0.00193 0.00194 1.89764 D1 -1.55443 0.00036 0.01761 0.08090 0.09854 -1.45589 D2 1.60147 -0.00045 0.00763 0.09760 0.10527 1.70673 D3 0.60608 0.00178 0.02044 0.07589 0.09630 0.70238 D4 -2.52121 0.00098 0.01046 0.09259 0.10302 -2.41818 D5 2.70024 0.00115 0.01925 0.07950 0.09875 2.79899 D6 -0.42705 0.00035 0.00928 0.09619 0.10547 -0.32158 D7 -1.16077 0.00174 -0.01123 0.11934 0.10811 -1.05265 D8 1.99117 0.00166 -0.00954 0.09741 0.08788 2.07905 D9 2.92247 -0.00103 -0.01362 0.11428 0.10065 3.02312 D10 -0.20877 -0.00111 -0.01193 0.09235 0.08042 -0.12836 D11 0.82118 0.00027 -0.01269 0.11565 0.10296 0.92414 D12 -2.31006 0.00019 -0.01100 0.09372 0.08272 -2.22734 D13 1.18638 0.00026 -0.00063 -0.00724 -0.00787 1.17851 D14 -2.92170 -0.00030 0.00243 -0.01905 -0.01662 -2.93832 D15 -0.84312 -0.00018 0.00095 -0.01406 -0.01310 -0.85622 D16 0.21222 0.00057 -0.00170 0.03122 0.02952 0.24174 D17 -2.95040 0.00012 -0.00190 0.01907 0.01716 -2.93324 D18 -2.94425 0.00141 0.00864 0.01382 0.02247 -2.92178 D19 0.17632 0.00096 0.00845 0.00167 0.01011 0.18643 D20 3.10907 -0.00023 -0.00002 -0.00649 -0.00653 3.10254 D21 -0.03256 -0.00021 -0.00000 -0.00702 -0.00704 -0.03960 D22 -0.01126 0.00025 0.00019 0.00582 0.00601 -0.00525 D23 3.13029 0.00027 0.00020 0.00529 0.00550 3.13579 D24 -3.12136 0.00010 -0.00008 0.00596 0.00585 -3.11551 D25 0.02147 0.00018 0.00009 0.00599 0.00605 0.02753 D26 0.00008 -0.00026 -0.00025 -0.00565 -0.00589 -0.00581 D27 -3.14028 -0.00019 -0.00008 -0.00562 -0.00569 3.13722 D28 0.01411 -0.00006 -0.00004 -0.00186 -0.00191 0.01220 D29 -3.13177 -0.00004 -0.00004 -0.00119 -0.00123 -3.13300 D30 -3.12745 -0.00009 -0.00006 -0.00134 -0.00140 -3.12885 D31 0.00986 -0.00007 -0.00006 -0.00066 -0.00073 0.00913 D32 -0.00567 -0.00010 -0.00005 -0.00237 -0.00241 -0.00807 D33 3.13401 0.00000 -0.00003 0.00055 0.00051 3.13453 D34 3.14023 -0.00012 -0.00004 -0.00304 -0.00308 3.13714 D35 -0.00328 -0.00002 -0.00003 -0.00013 -0.00016 -0.00344 D36 -0.00551 0.00008 -0.00002 0.00255 0.00253 -0.00298 D37 3.13750 0.00011 0.00002 0.00331 0.00332 3.14082 D38 3.13800 -0.00002 -0.00003 -0.00036 -0.00039 3.13761 D39 -0.00218 0.00001 0.00001 0.00039 0.00040 -0.00178 D40 0.00828 0.00010 0.00016 0.00149 0.00165 0.00994 D41 -3.13457 0.00003 -0.00001 0.00146 0.00145 -3.13312 D42 -3.13472 0.00007 0.00013 0.00074 0.00087 -3.13386 D43 0.00561 -0.00000 -0.00004 0.00071 0.00066 0.00627 D44 -3.13703 -0.00013 0.00092 -0.01549 -0.01456 3.13160 D45 0.00196 -0.00008 0.00114 -0.01621 -0.01506 -0.01310 D46 -0.00552 -0.00005 -0.00072 0.00589 0.00517 -0.00035 D47 3.13346 0.00000 -0.00050 0.00517 0.00467 3.13813 D48 3.13333 0.00013 -0.00097 0.01553 0.01458 -3.13528 D49 0.00763 0.00015 -0.00071 0.01611 0.01542 0.02305 D50 0.00206 0.00005 0.00072 -0.00632 -0.00561 -0.00355 D51 -3.12364 0.00007 0.00098 -0.00575 -0.00477 -3.12842 D52 0.00372 0.00002 0.00029 -0.00207 -0.00178 0.00194 D53 3.13899 0.00002 0.00034 -0.00330 -0.00296 3.13603 D54 -3.13527 -0.00003 0.00007 -0.00135 -0.00127 -3.13654 D55 0.00000 -0.00003 0.00012 -0.00258 -0.00246 -0.00246 D56 0.00158 0.00001 0.00015 -0.00137 -0.00121 0.00037 D57 3.13881 -0.00003 -0.00008 -0.00023 -0.00031 3.13850 D58 -3.13365 0.00001 0.00010 -0.00013 -0.00002 -3.13368 D59 0.00358 -0.00002 -0.00014 0.00101 0.00088 0.00446 D60 -0.00504 -0.00000 -0.00015 0.00092 0.00076 -0.00428 D61 3.13503 -0.00003 -0.00038 0.00253 0.00215 3.13718 D62 3.14092 0.00003 0.00008 -0.00022 -0.00014 3.14077 D63 -0.00220 0.00000 -0.00015 0.00139 0.00125 -0.00095 D64 0.00322 -0.00002 -0.00029 0.00297 0.00269 0.00591 D65 3.12891 -0.00004 -0.00055 0.00241 0.00186 3.13077 D66 -3.13686 -0.00000 -0.00006 0.00136 0.00131 -3.13556 D67 -0.01117 -0.00002 -0.00032 0.00080 0.00048 -0.01069 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.545585 0.001800 NO RMS Displacement 0.142376 0.001200 NO Predicted change in Energy=-4.980577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073435 -0.042699 -0.080189 2 6 0 0.027320 -0.026821 1.470015 3 6 0 1.262504 -0.003947 2.306180 4 6 0 2.533069 0.285281 1.793156 5 6 0 3.635499 0.334693 2.639085 6 6 0 3.487016 0.082847 3.999512 7 6 0 2.226692 -0.210893 4.519386 8 6 0 1.123710 -0.247981 3.680741 9 1 0 0.140318 -0.467126 4.074954 10 1 0 2.107696 -0.408143 5.577810 11 1 0 4.349571 0.115851 4.654400 12 1 0 4.612393 0.567154 2.233171 13 1 0 2.663971 0.471062 0.737749 14 8 0 -1.079228 -0.056891 1.984893 15 6 0 0.236266 1.369164 -0.615278 16 6 0 -0.738523 2.327182 -0.323857 17 6 0 -0.609512 3.630266 -0.790436 18 6 0 0.495679 3.992596 -1.557241 19 6 0 1.467116 3.041690 -1.852143 20 6 0 1.341047 1.736846 -1.381145 21 1 0 2.096751 1.001519 -1.624126 22 1 0 2.328507 3.312336 -2.451251 23 1 0 0.596037 5.007126 -1.923928 24 1 0 -1.376005 4.360819 -0.560765 25 1 0 -1.603017 2.050658 0.268173 26 8 0 1.088112 -0.873518 -0.626393 27 1 0 0.872778 -1.793604 -0.432406 28 1 0 -0.914120 -0.413669 -0.369415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550972 0.000000 3 C 2.666486 1.491768 0.000000 4 C 3.109146 2.545703 1.400422 0.000000 5 C 4.497241 3.810035 2.420043 1.390464 0.000000 6 C 5.320927 4.287176 2.797027 2.412261 1.391487 7 C 5.081427 3.764277 2.422967 2.787900 2.412039 8 C 3.910220 2.477558 1.402938 2.415292 2.780942 9 H 4.177300 2.644304 2.145320 3.390867 3.862761 10 H 6.023681 4.620319 3.403129 3.871097 3.394421 11 H 6.381756 5.370522 3.880524 3.393391 2.149252 12 H 5.130858 4.685948 3.399006 2.143981 1.083109 13 H 2.764752 2.781372 2.156321 1.079598 2.139518 14 O 2.365036 1.220840 2.364262 3.633528 4.775976 15 C 1.518616 2.518111 3.387258 3.500094 4.818277 16 C 2.516939 3.057093 4.044176 4.399364 5.646335 17 C 3.802833 4.346203 5.128447 5.266847 6.375149 18 C 4.317821 5.053647 5.611274 5.396322 6.391233 19 C 3.820422 4.746104 5.158432 4.692787 5.674578 20 C 2.542854 3.600766 4.078344 3.688379 4.836609 21 H 2.750989 3.861831 4.141767 3.518691 4.581197 22 H 4.686527 5.641077 5.896375 5.217268 6.040372 23 H 5.401223 6.097779 6.591573 6.313843 7.203543 24 H 4.660773 5.034360 5.850836 6.118154 7.180801 25 H 2.704439 2.901438 4.072601 4.748614 6.000650 26 O 1.420623 2.497419 3.063748 3.047118 4.314197 27 H 1.956700 2.730482 3.294634 3.468639 4.647186 28 H 1.093862 2.102252 3.473380 4.128965 5.505465 6 7 8 9 10 6 C 0.000000 7 C 1.394621 0.000000 8 C 2.407545 1.386098 0.000000 9 H 3.392425 2.148518 1.081892 0.000000 10 H 2.152816 1.083203 2.143070 2.476415 0.000000 11 H 1.083498 2.152116 3.389183 4.288756 2.480576 12 H 2.149648 3.394658 3.864040 4.945842 4.290841 13 H 3.386327 3.867434 3.398621 4.287885 4.950619 14 O 4.992875 4.168510 2.786638 2.454372 4.815487 15 C 5.789497 5.729149 4.675307 5.037802 6.709353 16 C 6.448545 6.220235 5.112355 5.284889 7.100186 17 C 7.232519 7.140922 6.167356 6.404911 8.015393 18 C 7.423728 7.588881 6.768557 7.192845 8.536630 19 C 6.861240 7.193930 6.446136 7.014461 8.216806 20 C 6.024314 6.276489 5.441457 6.005686 7.322280 21 H 5.865331 6.263351 5.536215 6.201941 7.338607 22 H 7.306441 7.811100 7.192267 7.852633 8.851923 23 H 8.227601 8.450032 7.701097 8.133984 9.374770 24 H 7.921247 7.725795 6.743885 6.862812 8.518291 25 H 6.610870 6.152568 4.936031 4.885697 6.928733 26 O 5.297959 5.311730 4.352467 4.813121 6.304622 27 H 5.476971 5.371993 4.401125 4.755244 6.290249 28 H 6.221258 5.814309 4.536956 4.568054 6.670899 11 12 13 14 15 11 H 0.000000 12 H 2.476912 0.000000 13 H 4.278734 2.458021 0.000000 14 O 6.052103 5.731110 3.980658 0.000000 15 C 6.801439 5.282743 2.920792 3.244233 0.000000 16 C 7.453973 6.186145 4.018601 3.336196 1.397475 17 C 8.160260 6.767063 4.799126 4.638773 2.420454 18 C 8.274425 6.561114 4.729659 5.605835 2.799461 19 C 7.694425 5.718907 3.840330 5.550488 2.417058 20 C 6.935894 5.013299 2.800366 4.517237 1.393658 21 H 6.729004 4.625567 2.486279 4.922610 2.148102 22 H 8.049377 5.890329 4.284285 6.530215 3.394728 23 H 9.015984 7.288754 5.651261 6.612840 3.882880 24 H 8.831756 7.619639 5.756541 5.107310 3.398880 25 H 7.643020 6.685307 4.574147 2.768257 2.151252 26 O 6.285120 4.761638 2.480345 3.490423 2.399039 27 H 6.450558 5.163642 3.115502 3.559471 3.231361 28 H 7.295584 6.186906 3.848545 2.386905 2.135961 16 17 18 19 20 16 C 0.000000 17 C 1.390097 0.000000 18 C 2.412073 1.393097 0.000000 19 C 2.776873 2.405415 1.390999 0.000000 20 C 2.406443 2.781843 2.415380 1.392965 0.000000 21 H 3.389227 3.863833 3.393294 2.147262 1.082051 22 H 3.860441 3.389887 2.149713 1.083593 2.145313 23 H 3.394610 2.152648 1.083421 2.151015 3.397702 24 H 2.144339 1.083499 2.152151 3.389851 3.865311 25 H 1.083658 2.145429 3.392313 3.860518 3.389136 26 O 3.697648 4.815901 4.989641 4.120068 2.729034 27 H 4.425941 5.634158 5.906570 5.074344 3.685575 28 H 2.746847 4.077187 4.776362 4.450648 3.276292 21 22 23 24 25 21 H 0.000000 22 H 2.465303 0.000000 23 H 4.287996 2.480289 0.000000 24 H 4.947289 4.289133 2.482917 0.000000 25 H 4.285998 4.944085 4.287406 2.464856 0.000000 26 O 2.351295 4.731813 6.042160 5.785712 4.073479 27 H 3.275823 5.680273 6.967866 6.553658 4.625876 28 H 3.555615 5.360203 5.837987 4.800592 2.637045 26 27 28 26 O 0.000000 27 H 0.964655 0.000000 28 H 2.070370 2.258583 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 0.653749 -1.164337 1.043930 2 6 0 -0.566372 -1.370514 0.108885 3 6 0 -1.643385 -0.348658 -0.036807 4 6 0 -1.518981 0.969855 0.418420 5 6 0 -2.545890 1.883413 0.208043 6 6 0 -3.710949 1.490656 -0.443582 7 6 0 -3.846530 0.178587 -0.896418 8 6 0 -2.819211 -0.730929 -0.699780 9 1 0 -2.910886 -1.749073 -1.053997 10 1 0 -4.752427 -0.130658 -1.403417 11 1 0 -4.511602 2.203757 -0.599819 12 1 0 -2.436079 2.902815 0.557168 13 1 0 -0.625175 1.284441 0.935797 14 8 0 -0.620147 -2.430199 -0.494960 15 6 0 1.722862 -0.347319 0.339890 16 6 0 2.290138 -0.836036 -0.840064 17 6 0 3.262185 -0.104016 -1.512105 18 6 0 3.682046 1.126424 -1.011650 19 6 0 3.122195 1.615611 0.163995 20 6 0 2.144742 0.884970 0.835634 21 1 0 1.722274 1.268934 1.754834 22 1 0 3.444818 2.569686 0.563780 23 1 0 4.441621 1.696649 -1.532889 24 1 0 3.696628 -0.498224 -2.423054 25 1 0 1.971348 -1.794650 -1.232170 26 8 0 0.339974 -0.556565 2.289051 27 1 0 -0.195716 -1.169527 2.806615 28 1 0 1.036985 -2.176273 1.204084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9379143 0.3430970 0.3162929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8485446273 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997213 -0.073551 -0.008788 0.008954 Ang= -8.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 909 368. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 5.02D-15 for 2097 2082. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368585163 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001375879 0.000934591 -0.000338162 2 6 -0.000632485 -0.005027805 -0.000457181 3 6 -0.000431156 0.001488455 0.000234061 4 6 -0.000274449 -0.000422522 -0.000416104 5 6 -0.000032420 -0.000114462 -0.000376207 6 6 -0.000294251 0.000154386 0.000048924 7 6 0.000266501 -0.000129990 0.000036141 8 6 0.000051533 0.000076724 -0.000638511 9 1 -0.000130238 -0.000047980 -0.000000111 10 1 0.000061306 -0.000012407 0.000003119 11 1 -0.000021251 -0.000014595 -0.000012468 12 1 0.000038798 -0.000021573 0.000044397 13 1 0.000016918 0.000012348 0.000382742 14 8 0.000463123 0.001439113 0.000731332 15 6 0.000088366 0.001588864 0.000937723 16 6 0.000016620 0.000377363 -0.000528348 17 6 -0.000188978 -0.000272700 -0.000286953 18 6 0.000181445 0.000029477 -0.000005849 19 6 -0.000255577 0.000299395 0.000151593 20 6 0.000135469 -0.000010696 -0.001394233 21 1 -0.000410910 0.000258806 0.000256318 22 1 -0.000004208 0.000066256 -0.000055364 23 1 -0.000020041 -0.000000698 0.000026922 24 1 0.000082519 0.000058844 0.000084685 25 1 -0.000078717 0.000188669 0.000066210 26 8 -0.000110176 -0.000861242 0.001502870 27 1 -0.000017010 0.000085460 0.000204680 28 1 0.000123390 -0.000122081 -0.000202227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027805 RMS 0.000732964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615040 RMS 0.000533510 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.84D-04 DEPred=-4.98D-04 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.2613D-01 1.0363D+00 Trust test= 5.71D-01 RLast= 3.45D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 -1 0 Eigenvalues --- 0.00245 0.00575 0.01242 0.01387 0.01563 Eigenvalues --- 0.01886 0.02072 0.02146 0.02149 0.02165 Eigenvalues --- 0.02171 0.02180 0.02184 0.02189 0.02193 Eigenvalues --- 0.02198 0.02199 0.02201 0.02204 0.02210 Eigenvalues --- 0.02212 0.02225 0.04105 0.06300 0.06549 Eigenvalues --- 0.07833 0.15857 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16045 0.18055 0.20290 0.21991 Eigenvalues --- 0.22001 0.22005 0.22013 0.23503 0.23598 Eigenvalues --- 0.24522 0.24995 0.25831 0.27731 0.31842 Eigenvalues --- 0.32807 0.34290 0.35547 0.35553 0.35573 Eigenvalues --- 0.35574 0.35589 0.35612 0.35621 0.35693 Eigenvalues --- 0.35739 0.36045 0.38255 0.42184 0.42369 Eigenvalues --- 0.42446 0.42758 0.43595 0.46007 0.46293 Eigenvalues --- 0.46452 0.46752 0.46945 0.47000 0.47192 Eigenvalues --- 0.47694 0.54512 0.95150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.27503286D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05879 0.06164 -0.12043 Iteration 1 RMS(Cart)= 0.01895966 RMS(Int)= 0.00009136 Iteration 2 RMS(Cart)= 0.00014790 RMS(Int)= 0.00003061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93091 -0.00042 -0.00025 -0.00094 -0.00119 2.92972 R2 2.86977 0.00262 -0.00065 0.00635 0.00570 2.87546 R3 2.68459 -0.00029 -0.00015 0.00007 -0.00008 2.68451 R4 2.06710 -0.00002 0.00000 0.00009 0.00009 2.06719 R5 2.81903 -0.00099 -0.00025 -0.00177 -0.00202 2.81702 R6 2.30705 -0.00015 0.00004 -0.00016 -0.00012 2.30693 R7 2.64641 -0.00032 0.00000 -0.00015 -0.00015 2.64626 R8 2.65117 -0.00058 0.00009 -0.00103 -0.00095 2.65022 R9 2.62760 -0.00028 0.00004 -0.00036 -0.00032 2.62728 R10 2.04014 -0.00037 0.00041 -0.00108 -0.00067 2.03948 R11 2.62953 0.00003 0.00001 0.00004 0.00005 2.62958 R12 2.04678 0.00001 -0.00000 0.00003 0.00002 2.04680 R13 2.63545 -0.00015 0.00012 -0.00033 -0.00021 2.63524 R14 2.04751 -0.00002 -0.00000 -0.00004 -0.00004 2.04747 R15 2.61935 0.00014 -0.00005 0.00021 0.00016 2.61950 R16 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R17 2.04448 0.00013 -0.00003 0.00035 0.00032 2.04480 R18 2.64085 0.00044 0.00002 0.00065 0.00067 2.64152 R19 2.63363 0.00061 -0.00020 0.00103 0.00084 2.63447 R20 2.62690 -0.00010 -0.00000 -0.00020 -0.00020 2.62670 R21 2.04782 0.00005 -0.00002 0.00009 0.00007 2.04789 R22 2.63257 -0.00017 0.00007 -0.00029 -0.00023 2.63234 R23 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R24 2.62861 -0.00031 0.00006 -0.00055 -0.00050 2.62810 R25 2.04737 -0.00001 0.00001 -0.00003 -0.00002 2.04735 R26 2.63232 0.00027 0.00002 0.00046 0.00048 2.63280 R27 2.04769 0.00004 -0.00001 0.00009 0.00008 2.04778 R28 2.04478 -0.00052 0.00018 -0.00113 -0.00095 2.04383 R29 1.82293 -0.00004 -0.00000 -0.00002 -0.00003 1.82291 A1 1.92394 0.00159 -0.00225 0.00531 0.00306 1.92700 A2 1.99491 -0.00257 0.00043 -0.00619 -0.00582 1.98910 A3 1.81410 0.00013 0.00110 -0.00156 -0.00046 1.81364 A4 1.90886 0.00154 -0.00107 0.00923 0.00815 1.91701 A5 1.89540 -0.00096 0.00174 -0.00359 -0.00183 1.89357 A6 1.92286 0.00023 0.00030 -0.00392 -0.00364 1.91922 A7 2.13623 -0.00187 -0.00113 -0.00327 -0.00459 2.13164 A8 2.03558 0.00197 0.00029 0.00516 0.00526 2.04084 A9 2.11118 -0.00008 0.00106 -0.00135 -0.00048 2.11071 A10 2.15202 -0.00071 -0.00092 -0.00042 -0.00135 2.15067 A11 2.05398 0.00042 0.00065 0.00008 0.00072 2.05470 A12 2.07671 0.00029 0.00026 0.00052 0.00078 2.07749 A13 2.09879 0.00001 -0.00014 -0.00015 -0.00030 2.09849 A14 2.09864 0.00007 -0.00019 0.00074 0.00055 2.09920 A15 2.08575 -0.00008 0.00033 -0.00059 -0.00026 2.08550 A16 2.09875 -0.00016 -0.00002 -0.00031 -0.00033 2.09842 A17 2.08832 0.00014 -0.00005 0.00049 0.00044 2.08875 A18 2.09612 0.00002 0.00007 -0.00018 -0.00011 2.09600 A19 2.09324 0.00009 0.00006 0.00036 0.00042 2.09367 A20 2.09493 -0.00004 -0.00004 -0.00011 -0.00014 2.09479 A21 2.09501 -0.00005 -0.00003 -0.00025 -0.00028 2.09473 A22 2.09349 -0.00008 0.00005 -0.00026 -0.00022 2.09327 A23 2.09656 -0.00002 0.00001 -0.00020 -0.00019 2.09637 A24 2.09314 0.00010 -0.00006 0.00046 0.00040 2.09354 A25 2.10531 -0.00015 -0.00021 -0.00016 -0.00037 2.10494 A26 2.07392 0.00003 0.00011 -0.00016 -0.00004 2.07387 A27 2.10396 0.00012 0.00009 0.00032 0.00041 2.10437 A28 2.08182 0.00014 0.00032 0.00082 0.00107 2.08289 A29 2.12223 0.00057 -0.00059 0.00111 0.00045 2.12268 A30 2.07909 -0.00070 0.00029 -0.00175 -0.00150 2.07759 A31 2.10353 0.00032 -0.00015 0.00092 0.00078 2.10431 A32 2.08916 0.00004 -0.00008 0.00049 0.00040 2.08956 A33 2.09049 -0.00036 0.00023 -0.00141 -0.00118 2.08931 A34 2.09692 0.00017 -0.00005 0.00038 0.00033 2.09726 A35 2.08892 -0.00004 0.00002 -0.00000 0.00002 2.08894 A36 2.09732 -0.00012 0.00002 -0.00036 -0.00034 2.09698 A37 2.08626 -0.00010 0.00007 -0.00053 -0.00047 2.08579 A38 2.09825 0.00002 -0.00002 0.00012 0.00011 2.09835 A39 2.09867 0.00008 -0.00005 0.00040 0.00036 2.09903 A40 2.10073 0.00013 -0.00001 0.00035 0.00034 2.10107 A41 2.09629 -0.00013 0.00002 -0.00049 -0.00047 2.09582 A42 2.08617 0.00000 -0.00001 0.00014 0.00013 2.08630 A43 2.09982 0.00019 -0.00015 0.00065 0.00051 2.10033 A44 2.09180 -0.00026 -0.00008 -0.00113 -0.00122 2.09058 A45 2.09144 0.00007 0.00022 0.00054 0.00075 2.09220 A46 1.89764 -0.00025 0.00010 -0.00067 -0.00056 1.89707 D1 -1.45589 -0.00037 -0.01144 0.00629 -0.00512 -1.46101 D2 1.70673 -0.00129 -0.00128 -0.02236 -0.02366 1.68307 D3 0.70238 0.00101 -0.01434 0.01810 0.00377 0.70615 D4 -2.41818 0.00009 -0.00419 -0.01055 -0.01478 -2.43296 D5 2.79899 -0.00004 -0.01304 0.00886 -0.00415 2.79484 D6 -0.32158 -0.00096 -0.00288 -0.01980 -0.02269 -0.34427 D7 -1.05265 -0.00053 0.01735 -0.00090 0.01648 -1.03618 D8 2.07905 -0.00009 0.01451 0.01990 0.03444 2.11349 D9 3.02312 0.00053 0.01925 -0.00336 0.01585 3.03897 D10 -0.12836 0.00098 0.01640 0.01743 0.03381 -0.09454 D11 0.92414 -0.00007 0.01847 -0.00192 0.01654 0.94067 D12 -2.22734 0.00037 0.01563 0.01887 0.03450 -2.19284 D13 1.17851 -0.00101 0.00015 -0.00944 -0.00926 1.16925 D14 -2.93832 0.00040 -0.00335 0.00026 -0.00310 -2.94142 D15 -0.85622 0.00031 -0.00170 -0.00082 -0.00254 -0.85876 D16 0.24174 -0.00075 0.00340 -0.01606 -0.01262 0.22911 D17 -2.93324 -0.00048 0.00287 -0.00973 -0.00683 -2.94007 D18 -2.92178 0.00023 -0.00714 0.01389 0.00672 -2.91506 D19 0.18643 0.00050 -0.00767 0.02022 0.01251 0.19894 D20 3.10254 0.00019 -0.00036 0.00324 0.00287 3.10541 D21 -0.03960 0.00020 -0.00041 0.00507 0.00466 -0.03494 D22 -0.00525 -0.00008 0.00017 -0.00316 -0.00299 -0.00825 D23 3.13579 -0.00007 0.00013 -0.00133 -0.00120 3.13459 D24 -3.11551 -0.00016 0.00042 -0.00357 -0.00314 -3.11865 D25 0.02753 -0.00013 0.00027 -0.00277 -0.00250 0.02503 D26 -0.00581 0.00007 -0.00010 0.00246 0.00236 -0.00345 D27 3.13722 0.00011 -0.00026 0.00326 0.00300 3.14022 D28 0.01220 0.00001 -0.00007 0.00118 0.00111 0.01331 D29 -3.13300 0.00001 -0.00003 0.00122 0.00119 -3.13181 D30 -3.12885 -0.00000 -0.00003 -0.00064 -0.00067 -3.12952 D31 0.00913 0.00001 0.00002 -0.00060 -0.00058 0.00855 D32 -0.00807 0.00008 -0.00010 0.00155 0.00145 -0.00662 D33 3.13453 -0.00001 0.00006 -0.00061 -0.00055 3.13398 D34 3.13714 0.00007 -0.00014 0.00151 0.00137 3.13851 D35 -0.00344 -0.00001 0.00002 -0.00065 -0.00063 -0.00407 D36 -0.00298 -0.00008 0.00016 -0.00225 -0.00208 -0.00506 D37 3.14082 -0.00008 0.00018 -0.00194 -0.00176 3.13906 D38 3.13761 -0.00000 0.00000 -0.00009 -0.00009 3.13752 D39 -0.00178 0.00000 0.00002 0.00022 0.00024 -0.00154 D40 0.00994 0.00001 -0.00006 0.00022 0.00016 0.01010 D41 -3.13312 -0.00003 0.00009 -0.00059 -0.00049 -3.13361 D42 -3.13386 0.00000 -0.00008 -0.00009 -0.00016 -3.13402 D43 0.00627 -0.00004 0.00008 -0.00090 -0.00082 0.00545 D44 3.13160 0.00028 -0.00176 0.01313 0.01136 -3.14022 D45 -0.01310 0.00031 -0.00200 0.01425 0.01224 -0.00086 D46 -0.00035 -0.00016 0.00101 -0.00716 -0.00614 -0.00649 D47 3.13813 -0.00014 0.00076 -0.00604 -0.00527 3.13286 D48 -3.13528 -0.00024 0.00181 -0.01173 -0.00992 3.13799 D49 0.02305 -0.00031 0.00160 -0.01522 -0.01362 0.00942 D50 -0.00355 0.00021 -0.00103 0.00904 0.00801 0.00445 D51 -3.12842 0.00014 -0.00124 0.00555 0.00430 -3.12411 D52 0.00194 0.00001 -0.00039 0.00094 0.00055 0.00249 D53 3.13603 0.00010 -0.00051 0.00386 0.00335 3.13938 D54 -3.13654 -0.00002 -0.00014 -0.00018 -0.00033 -3.13687 D55 -0.00246 0.00008 -0.00026 0.00274 0.00247 0.00002 D56 0.00037 0.00010 -0.00022 0.00345 0.00322 0.00359 D57 3.13850 0.00004 0.00006 0.00133 0.00139 3.13990 D58 -3.13368 0.00000 -0.00010 0.00051 0.00041 -3.13327 D59 0.00446 -0.00005 0.00019 -0.00161 -0.00142 0.00304 D60 -0.00428 -0.00004 0.00020 -0.00155 -0.00135 -0.00563 D61 3.13718 -0.00009 0.00050 -0.00328 -0.00278 3.13441 D62 3.14077 0.00001 -0.00009 0.00057 0.00048 3.14126 D63 -0.00095 -0.00004 0.00022 -0.00116 -0.00094 -0.00189 D64 0.00591 -0.00011 0.00044 -0.00475 -0.00432 0.00159 D65 3.13077 -0.00004 0.00065 -0.00128 -0.00063 3.13014 D66 -3.13556 -0.00007 0.00013 -0.00303 -0.00290 -3.13846 D67 -0.01069 -0.00000 0.00034 0.00044 0.00079 -0.00990 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.084177 0.001800 NO RMS Displacement 0.018940 0.001200 NO Predicted change in Energy=-1.144909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090378 -0.038625 -0.078972 2 6 0 0.030807 -0.029727 1.470199 3 6 0 1.261625 -0.007320 2.310900 4 6 0 2.534847 0.273268 1.799888 5 6 0 3.635140 0.319851 2.648480 6 6 0 3.481466 0.072372 4.009159 7 6 0 2.218852 -0.215748 4.526311 8 6 0 1.117823 -0.249208 3.684815 9 1 0 0.132285 -0.464417 4.076290 10 1 0 2.096720 -0.411102 5.584731 11 1 0 4.342392 0.102603 4.666283 12 1 0 4.614359 0.546669 2.244950 13 1 0 2.669516 0.456121 0.744804 14 8 0 -1.077871 -0.044655 1.980990 15 6 0 0.247172 1.377899 -0.612105 16 6 0 -0.726800 2.334511 -0.311771 17 6 0 -0.609956 3.635565 -0.786823 18 6 0 0.481771 3.998552 -1.572161 19 6 0 1.450020 3.048903 -1.880056 20 6 0 1.335266 1.745132 -1.402492 21 1 0 2.087514 1.010475 -1.655767 22 1 0 2.299699 3.319424 -2.495795 23 1 0 0.573059 5.011949 -1.944282 24 1 0 -1.374354 4.365067 -0.547048 25 1 0 -1.581439 2.059013 0.294929 26 8 0 1.111129 -0.870215 -0.612433 27 1 0 0.895937 -1.789485 -0.414530 28 1 0 -0.892275 -0.415072 -0.377838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550342 0.000000 3 C 2.661633 1.490702 0.000000 4 C 3.098842 2.543760 1.400342 0.000000 5 C 4.486963 3.808119 2.419623 1.390297 0.000000 6 C 5.312685 4.285300 2.796092 2.411914 1.391514 7 C 5.076456 3.763238 2.422348 2.787898 2.412258 8 C 3.907183 2.476751 1.402437 2.415344 2.781134 9 H 4.177231 2.644042 2.144982 3.390942 3.863122 10 H 6.020107 4.619828 3.402704 3.871093 3.394496 11 H 6.373148 5.368633 3.879567 3.393018 2.149170 12 H 5.119531 4.684167 3.398835 2.144109 1.083122 13 H 2.752333 2.779394 2.156291 1.079246 2.138920 14 O 2.368182 1.220777 2.362938 3.631199 4.773980 15 C 1.521629 2.522740 3.389971 3.503052 4.819669 16 C 2.520665 3.055980 4.039358 4.398428 5.643445 17 C 3.806730 4.351907 5.135107 5.280710 6.388749 18 C 4.322222 5.068171 5.633236 5.428036 6.425760 19 C 3.824311 4.766166 5.190386 4.735291 5.721024 20 C 2.546221 3.619958 4.106798 3.722985 4.871470 21 H 2.752353 3.883778 4.177612 3.561619 4.625867 22 H 4.690269 5.665139 5.937099 5.271362 6.102820 23 H 5.405614 6.113200 6.616174 6.350001 7.244694 24 H 4.664444 5.035671 5.850985 6.126400 7.188199 25 H 2.708294 2.888500 4.051776 4.732610 5.981353 26 O 1.420583 2.492163 3.051739 3.025527 4.291904 27 H 1.956281 2.719816 3.276859 3.441601 4.618935 28 H 1.093911 2.101384 3.469130 4.118430 5.495107 6 7 8 9 10 6 C 0.000000 7 C 1.394509 0.000000 8 C 2.407368 1.386182 0.000000 9 H 3.392589 2.148980 1.082060 0.000000 10 H 2.152602 1.083205 2.143393 2.477346 0.000000 11 H 1.083475 2.151828 3.388937 4.288893 2.480017 12 H 2.149614 3.394753 3.864246 4.946220 4.290685 13 H 3.385638 3.867079 3.398367 4.287625 4.950259 14 O 4.991465 4.168491 2.786743 2.455802 4.816562 15 C 5.789745 5.729795 4.676434 5.038688 6.709854 16 C 6.441834 6.211902 5.104012 5.275141 7.090797 17 C 7.241377 7.145919 6.170270 6.403956 8.018623 18 C 7.454140 7.613746 6.788507 7.207304 8.560036 19 C 6.904301 7.231223 6.477320 7.039737 8.253054 20 C 6.057250 6.306860 5.468580 6.028791 7.351901 21 H 5.908852 6.303885 5.572155 6.233354 7.378739 22 H 7.365756 7.862185 7.234079 7.887169 8.902412 23 H 8.264486 8.479742 7.724200 8.150592 9.403035 24 H 7.922452 7.722303 6.738779 6.853403 8.512277 25 H 6.585990 6.125466 4.909707 4.858316 6.900169 26 O 5.278834 5.297365 4.341893 4.806967 6.291822 27 H 5.451651 5.351510 4.384782 4.744094 6.271599 28 H 6.213933 5.811155 4.535764 4.570713 6.669808 11 12 13 14 15 11 H 0.000000 12 H 2.476694 0.000000 13 H 4.278023 2.457855 0.000000 14 O 6.050763 5.728947 3.977668 0.000000 15 C 6.801367 5.284509 2.925513 3.240917 0.000000 16 C 7.447090 6.185563 4.022395 3.322715 1.397830 17 C 8.169697 6.784276 4.817643 4.628580 2.421209 18 C 8.306684 6.600312 4.764806 5.604006 2.800815 19 C 7.739577 5.769739 3.885818 5.555898 2.418015 20 C 6.969271 5.049020 2.837720 4.524877 1.394102 21 H 6.773258 4.670723 2.531556 4.935480 2.147345 22 H 8.112700 5.959907 4.340133 6.539618 3.395684 23 H 9.055889 7.336245 5.690508 6.610792 3.884226 24 H 8.833380 7.631521 5.770756 5.091613 3.399522 25 H 7.617614 6.669159 4.565333 2.742590 2.151847 26 O 6.265164 4.737597 2.455571 3.492723 2.408410 27 H 6.424384 5.133918 3.087456 3.560739 3.239175 28 H 7.287859 6.174706 3.834796 2.394937 2.137280 16 17 18 19 20 16 C 0.000000 17 C 1.389989 0.000000 18 C 2.412107 1.392976 0.000000 19 C 2.776404 2.404752 1.390733 0.000000 20 C 2.406066 2.781488 2.415604 1.393217 0.000000 21 H 3.388180 3.862967 3.393230 2.147532 1.081549 22 H 3.860014 3.389192 2.149227 1.083637 2.145656 23 H 3.394613 2.152596 1.083412 2.150985 3.398027 24 H 2.144256 1.083498 2.151835 3.389143 3.864956 25 H 1.083694 2.144641 3.391854 3.860076 3.389237 26 O 3.706569 4.826448 5.002205 4.132940 2.741253 27 H 4.432965 5.642472 5.917180 5.085742 3.696295 28 H 2.755350 4.081009 4.774357 4.443211 3.267772 21 22 23 24 25 21 H 0.000000 22 H 2.466154 0.000000 23 H 4.288194 2.479938 0.000000 24 H 4.946421 4.288316 2.482567 0.000000 25 H 4.285542 4.943684 4.286696 2.463675 0.000000 26 O 2.361962 4.744768 6.055013 5.795694 4.080883 27 H 3.286381 5.692378 6.978818 6.561272 4.631593 28 H 3.541812 5.349850 5.835538 4.807365 2.654931 26 27 28 26 O 0.000000 27 H 0.964641 0.000000 28 H 2.067805 2.255673 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 0.645637 -1.132700 1.065366 2 6 0 -0.572496 -1.366250 0.135222 3 6 0 -1.649113 -0.348819 -0.031876 4 6 0 -1.528308 0.975344 0.407392 5 6 0 -2.555477 1.884513 0.180984 6 6 0 -3.717434 1.481068 -0.469708 7 6 0 -3.850444 0.162564 -0.903886 8 6 0 -2.822239 -0.742603 -0.691830 9 1 0 -2.911502 -1.766258 -1.030970 10 1 0 -4.754821 -0.154792 -1.408584 11 1 0 -4.518713 2.190652 -0.638111 12 1 0 -2.448690 2.908780 0.516581 13 1 0 -0.636992 1.298342 0.923143 14 8 0 -0.617189 -2.430854 -0.460528 15 6 0 1.720134 -0.334134 0.342107 16 6 0 2.278793 -0.844983 -0.832994 17 6 0 3.263099 -0.137697 -1.513405 18 6 0 3.705580 1.090216 -1.026760 19 6 0 3.158346 1.599731 0.145873 20 6 0 2.169983 0.892889 0.827463 21 1 0 1.757661 1.291725 1.744343 22 1 0 3.500430 2.550909 0.536398 23 1 0 4.473852 1.641623 -1.555428 24 1 0 3.687783 -0.548031 -2.421831 25 1 0 1.943168 -1.801641 -1.215816 26 8 0 0.319992 -0.499664 2.294706 27 1 0 -0.220447 -1.102439 2.819224 28 1 0 1.029476 -2.139553 1.253929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428365 0.3410199 0.3153702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.4244458266 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 0.008638 0.000428 0.001042 Ang= 1.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2123 132. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 871. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-15 for 1802 1778. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368734329 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000299080 0.000303710 0.000463382 2 6 -0.000420686 -0.001814806 -0.000286701 3 6 -0.000065398 0.000399300 0.000074064 4 6 -0.000050015 -0.000057456 -0.000089983 5 6 -0.000026840 0.000005516 -0.000223236 6 6 -0.000139189 -0.000029215 0.000073465 7 6 0.000158548 0.000005982 0.000078389 8 6 0.000058922 0.000021552 -0.000264984 9 1 -0.000029689 -0.000007797 -0.000003364 10 1 0.000036980 -0.000005672 0.000001016 11 1 -0.000000374 0.000002133 0.000004427 12 1 0.000021682 -0.000013576 0.000033145 13 1 0.000009011 -0.000007247 0.000152232 14 8 0.000208645 0.000442832 0.000135439 15 6 -0.000001140 0.000344984 -0.000062363 16 6 0.000019803 0.000001995 -0.000006281 17 6 -0.000014614 -0.000174763 -0.000044556 18 6 0.000082172 -0.000012666 -0.000120064 19 6 -0.000112585 0.000101579 0.000057133 20 6 -0.000041640 -0.000152396 -0.000449158 21 1 -0.000047239 0.000015270 0.000147532 22 1 0.000004953 -0.000008413 -0.000021775 23 1 0.000003931 -0.000005671 0.000023632 24 1 0.000014272 -0.000006671 0.000038516 25 1 -0.000000063 0.000119876 0.000058975 26 8 0.000209064 0.000181575 0.000475390 27 1 -0.000075547 0.000157518 0.000082695 28 1 -0.000102045 0.000192529 -0.000326968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814806 RMS 0.000257485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232866 RMS 0.000201869 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.49D-04 DEPred=-1.14D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 2.1213D-01 2.5592D-01 Trust test= 1.30D+00 RLast= 8.53D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00165 0.00564 0.01269 0.01393 0.01508 Eigenvalues --- 0.01838 0.02070 0.02148 0.02152 0.02164 Eigenvalues --- 0.02171 0.02180 0.02186 0.02191 0.02193 Eigenvalues --- 0.02199 0.02201 0.02206 0.02209 0.02211 Eigenvalues --- 0.02225 0.02233 0.04007 0.06311 0.06642 Eigenvalues --- 0.08155 0.15924 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16054 0.19244 0.20622 0.21985 Eigenvalues --- 0.22004 0.22005 0.22033 0.23506 0.23799 Eigenvalues --- 0.24284 0.25003 0.26119 0.27739 0.31458 Eigenvalues --- 0.33835 0.34421 0.34807 0.35552 0.35558 Eigenvalues --- 0.35574 0.35578 0.35589 0.35612 0.35621 Eigenvalues --- 0.35739 0.35999 0.38419 0.42173 0.42370 Eigenvalues --- 0.42405 0.42849 0.43539 0.46020 0.46236 Eigenvalues --- 0.46469 0.46806 0.46943 0.46987 0.47217 Eigenvalues --- 0.47703 0.54524 0.95145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.14134706D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.39822 -0.90373 -0.38256 -0.11193 Iteration 1 RMS(Cart)= 0.06808829 RMS(Int)= 0.00129350 Iteration 2 RMS(Cart)= 0.00231638 RMS(Int)= 0.00002854 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92972 -0.00031 -0.00037 -0.00263 -0.00301 2.92672 R2 2.87546 0.00033 0.00603 -0.00318 0.00285 2.87831 R3 2.68451 -0.00031 -0.00043 -0.00104 -0.00147 2.68304 R4 2.06719 0.00011 -0.00008 0.00086 0.00078 2.06797 R5 2.81702 -0.00011 -0.00238 0.00061 -0.00178 2.81524 R6 2.30693 -0.00014 -0.00008 -0.00018 -0.00026 2.30667 R7 2.64626 -0.00006 0.00022 -0.00021 0.00002 2.64628 R8 2.65022 -0.00017 -0.00082 -0.00015 -0.00097 2.64925 R9 2.62728 -0.00011 -0.00011 -0.00027 -0.00039 2.62689 R10 2.03948 -0.00015 -0.00060 0.00025 -0.00034 2.03914 R11 2.62958 0.00006 -0.00011 0.00036 0.00025 2.62983 R12 2.04680 0.00000 0.00003 -0.00000 0.00003 2.04683 R13 2.63524 -0.00011 -0.00007 -0.00025 -0.00032 2.63492 R14 2.04747 0.00000 -0.00005 0.00005 0.00000 2.04747 R15 2.61950 0.00013 -0.00005 0.00049 0.00044 2.61994 R16 2.04696 -0.00000 0.00002 -0.00002 0.00000 2.04696 R17 2.04480 0.00003 0.00036 -0.00009 0.00027 2.04507 R18 2.64152 -0.00002 0.00093 -0.00071 0.00023 2.64175 R19 2.63447 0.00005 0.00073 -0.00064 0.00010 2.63457 R20 2.62670 -0.00009 -0.00029 -0.00023 -0.00052 2.62618 R21 2.04789 0.00000 0.00003 -0.00005 -0.00003 2.04786 R22 2.63234 0.00005 -0.00014 0.00045 0.00030 2.63265 R23 2.04752 -0.00001 -0.00000 -0.00003 -0.00003 2.04748 R24 2.62810 -0.00012 -0.00055 -0.00008 -0.00065 2.62746 R25 2.04735 -0.00001 0.00000 -0.00006 -0.00006 2.04729 R26 2.63280 0.00001 0.00065 -0.00034 0.00031 2.63311 R27 2.04778 0.00001 0.00008 0.00001 0.00009 2.04787 R28 2.04383 -0.00008 -0.00092 0.00050 -0.00042 2.04341 R29 1.82291 -0.00012 0.00002 -0.00044 -0.00042 1.82249 A1 1.92700 0.00123 -0.00378 0.00885 0.00507 1.93207 A2 1.98910 -0.00093 -0.00142 -0.00641 -0.00785 1.98124 A3 1.81364 0.00003 -0.00004 0.00584 0.00579 1.81943 A4 1.91701 -0.00019 0.00962 -0.01012 -0.00048 1.91653 A5 1.89357 -0.00050 0.00155 -0.00391 -0.00237 1.89120 A6 1.91922 0.00039 -0.00651 0.00676 0.00025 1.91947 A7 2.13164 -0.00076 -0.00356 -0.00526 -0.00897 2.12267 A8 2.04084 0.00063 0.00446 0.00245 0.00676 2.04759 A9 2.11071 0.00013 -0.00048 0.00280 0.00217 2.11288 A10 2.15067 -0.00025 -0.00090 -0.00252 -0.00344 2.14724 A11 2.05470 0.00024 0.00009 0.00267 0.00274 2.05745 A12 2.07749 0.00001 0.00089 -0.00011 0.00077 2.07826 A13 2.09849 0.00005 -0.00057 0.00034 -0.00023 2.09826 A14 2.09920 0.00001 0.00045 -0.00020 0.00024 2.09944 A15 2.08550 -0.00006 0.00012 -0.00013 -0.00001 2.08548 A16 2.09842 -0.00005 -0.00021 -0.00022 -0.00043 2.09799 A17 2.08875 0.00006 0.00031 0.00041 0.00073 2.08948 A18 2.09600 -0.00002 -0.00010 -0.00020 -0.00030 2.09570 A19 2.09367 0.00002 0.00047 0.00010 0.00056 2.09422 A20 2.09479 -0.00001 -0.00010 -0.00008 -0.00018 2.09461 A21 2.09473 -0.00001 -0.00037 -0.00001 -0.00038 2.09435 A22 2.09327 -0.00004 -0.00017 -0.00013 -0.00031 2.09296 A23 2.09637 -0.00002 -0.00024 -0.00016 -0.00039 2.09598 A24 2.09354 0.00006 0.00041 0.00029 0.00070 2.09424 A25 2.10494 0.00000 -0.00041 0.00004 -0.00037 2.10458 A26 2.07387 -0.00001 -0.00012 0.00003 -0.00009 2.07379 A27 2.10437 0.00001 0.00053 -0.00007 0.00045 2.10482 A28 2.08289 0.00027 0.00113 0.00243 0.00346 2.08635 A29 2.12268 -0.00027 0.00042 -0.00425 -0.00394 2.11874 A30 2.07759 0.00000 -0.00151 0.00179 0.00023 2.07782 A31 2.10431 -0.00007 0.00086 -0.00162 -0.00074 2.10358 A32 2.08956 0.00015 -0.00022 0.00180 0.00157 2.09113 A33 2.08931 -0.00007 -0.00063 -0.00019 -0.00083 2.08847 A34 2.09726 0.00009 0.00024 0.00059 0.00083 2.09809 A35 2.08894 -0.00007 0.00019 -0.00073 -0.00055 2.08839 A36 2.09698 -0.00003 -0.00041 0.00014 -0.00028 2.09670 A37 2.08579 -0.00003 -0.00043 0.00013 -0.00031 2.08548 A38 2.09835 0.00001 0.00011 -0.00005 0.00007 2.09842 A39 2.09903 0.00002 0.00031 -0.00007 0.00025 2.09928 A40 2.10107 -0.00001 0.00040 -0.00042 -0.00002 2.10105 A41 2.09582 0.00002 -0.00060 0.00063 0.00003 2.09585 A42 2.08630 -0.00000 0.00020 -0.00021 -0.00001 2.08629 A43 2.10033 0.00002 0.00043 -0.00045 -0.00001 2.10033 A44 2.09058 -0.00010 -0.00133 -0.00061 -0.00195 2.08863 A45 2.09220 0.00008 0.00097 0.00105 0.00201 2.09420 A46 1.89707 -0.00027 0.00016 -0.00302 -0.00286 1.89422 D1 -1.46101 0.00009 0.02556 0.00668 0.03228 -1.42872 D2 1.68307 -0.00021 0.01203 0.00764 0.01967 1.70274 D3 0.70615 0.00011 0.03429 -0.00457 0.02973 0.73588 D4 -2.43296 -0.00019 0.02076 -0.00362 0.01711 -2.41584 D5 2.79484 0.00010 0.02551 0.00404 0.02956 2.82439 D6 -0.34427 -0.00020 0.01198 0.00499 0.01694 -0.32733 D7 -1.03618 -0.00021 0.08672 -0.00750 0.07924 -0.95694 D8 2.11349 -0.00007 0.10029 -0.00373 0.09658 2.21008 D9 3.03897 0.00024 0.08432 0.00174 0.08605 3.12502 D10 -0.09454 0.00038 0.09790 0.00551 0.10340 0.00886 D11 0.94067 0.00019 0.08557 0.00193 0.08749 1.02816 D12 -2.19284 0.00033 0.09915 0.00570 0.10484 -2.08801 D13 1.16925 -0.00038 -0.01627 0.00732 -0.00894 1.16031 D14 -2.94142 0.00040 -0.01476 0.00630 -0.00844 -2.94986 D15 -0.85876 -0.00009 -0.01089 -0.00059 -0.01151 -0.87027 D16 0.22911 -0.00020 -0.00150 -0.00222 -0.00369 0.22542 D17 -2.94007 -0.00014 0.00067 -0.00101 -0.00031 -2.94038 D18 -2.91506 0.00011 0.01264 -0.00321 0.00940 -2.90566 D19 0.19894 0.00017 0.01481 -0.00201 0.01277 0.21171 D20 3.10541 0.00006 0.00081 0.00119 0.00198 3.10740 D21 -0.03494 0.00005 0.00304 0.00036 0.00339 -0.03155 D22 -0.00825 -0.00001 -0.00138 -0.00008 -0.00146 -0.00971 D23 3.13459 -0.00002 0.00085 -0.00091 -0.00005 3.13453 D24 -3.11865 -0.00004 -0.00143 -0.00047 -0.00191 -3.12056 D25 0.02503 -0.00003 -0.00058 -0.00095 -0.00154 0.02349 D26 -0.00345 0.00001 0.00061 0.00064 0.00126 -0.00220 D27 3.14022 0.00002 0.00146 0.00017 0.00163 -3.14133 D28 0.01331 -0.00000 0.00064 0.00010 0.00074 0.01404 D29 -3.13181 -0.00001 0.00109 -0.00057 0.00052 -3.13129 D30 -3.12952 0.00001 -0.00157 0.00092 -0.00066 -3.13018 D31 0.00855 0.00000 -0.00112 0.00025 -0.00087 0.00768 D32 -0.00662 0.00001 0.00088 -0.00067 0.00021 -0.00642 D33 3.13398 0.00000 -0.00048 0.00014 -0.00033 3.13364 D34 3.13851 0.00001 0.00042 -0.00000 0.00042 3.13893 D35 -0.00407 0.00000 -0.00093 0.00081 -0.00012 -0.00420 D36 -0.00506 -0.00001 -0.00165 0.00123 -0.00042 -0.00548 D37 3.13906 -0.00001 -0.00083 0.00004 -0.00080 3.13827 D38 3.13752 0.00000 -0.00029 0.00042 0.00013 3.13765 D39 -0.00154 -0.00001 0.00052 -0.00077 -0.00025 -0.00179 D40 0.01010 -0.00001 0.00089 -0.00122 -0.00033 0.00977 D41 -3.13361 -0.00001 0.00003 -0.00074 -0.00071 -3.13432 D42 -3.13402 0.00000 0.00008 -0.00003 0.00005 -3.13397 D43 0.00545 -0.00000 -0.00078 0.00045 -0.00033 0.00512 D44 -3.14022 0.00013 0.00785 0.00738 0.01526 -3.12495 D45 -0.00086 0.00014 0.00863 0.00745 0.01610 0.01524 D46 -0.00649 -0.00000 -0.00538 0.00368 -0.00170 -0.00819 D47 3.13286 0.00000 -0.00461 0.00375 -0.00086 3.13201 D48 3.13799 -0.00013 -0.00578 -0.00842 -0.01416 3.12383 D49 0.00942 -0.00015 -0.01078 -0.00857 -0.01932 -0.00989 D50 0.00445 0.00001 0.00777 -0.00467 0.00309 0.00754 D51 -3.12411 -0.00001 0.00276 -0.00482 -0.00207 -3.12618 D52 0.00249 0.00000 -0.00037 0.00040 0.00004 0.00253 D53 3.13938 0.00002 0.00291 -0.00049 0.00242 -3.14139 D54 -3.13687 -0.00000 -0.00115 0.00033 -0.00080 -3.13767 D55 0.00002 0.00001 0.00213 -0.00056 0.00158 0.00160 D56 0.00359 -0.00001 0.00377 -0.00352 0.00024 0.00384 D57 3.13990 0.00001 0.00187 0.00000 0.00187 -3.14142 D58 -3.13327 -0.00003 0.00047 -0.00263 -0.00215 -3.13542 D59 0.00304 -0.00001 -0.00143 0.00090 -0.00053 0.00251 D60 -0.00563 0.00001 -0.00137 0.00253 0.00115 -0.00448 D61 3.13441 0.00000 -0.00247 0.00256 0.00010 3.13451 D62 3.14126 -0.00001 0.00053 -0.00100 -0.00047 3.14078 D63 -0.00189 -0.00002 -0.00057 -0.00096 -0.00152 -0.00342 D64 0.00159 -0.00001 -0.00445 0.00160 -0.00285 -0.00126 D65 3.13014 0.00000 0.00054 0.00174 0.00230 3.13244 D66 -3.13846 -0.00000 -0.00336 0.00156 -0.00180 -3.14026 D67 -0.00990 0.00002 0.00163 0.00170 0.00334 -0.00656 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.246962 0.001800 NO RMS Displacement 0.068185 0.001200 NO Predicted change in Energy=-5.788435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103426 -0.052716 -0.089337 2 6 0 0.018092 -0.066653 1.456999 3 6 0 1.240319 -0.014477 2.307192 4 6 0 2.506227 0.311155 1.804772 5 6 0 3.600844 0.382222 2.658656 6 6 0 3.448833 0.113831 4.015688 7 6 0 2.194060 -0.220124 4.523824 8 6 0 1.098016 -0.277900 3.676773 9 1 0 0.117897 -0.529374 4.060561 10 1 0 2.074469 -0.432358 5.579281 11 1 0 4.305571 0.162940 4.677131 12 1 0 4.574458 0.644191 2.262890 13 1 0 2.639297 0.511187 0.752793 14 8 0 -1.094882 -0.111334 1.956247 15 6 0 0.267881 1.370410 -0.606653 16 6 0 -0.658609 2.349656 -0.236566 17 6 0 -0.539472 3.649914 -0.712423 18 6 0 0.506029 3.990273 -1.567944 19 6 0 1.425836 3.018227 -1.945133 20 6 0 1.308452 1.714194 -1.468451 21 1 0 2.022442 0.961224 -1.772618 22 1 0 2.239038 3.270830 -2.615409 23 1 0 0.599294 5.003859 -1.938967 24 1 0 -1.265420 4.397762 -0.416362 25 1 0 -1.477449 2.093835 0.425568 26 8 0 1.138267 -0.875462 -0.607061 27 1 0 0.923427 -1.795735 -0.414581 28 1 0 -0.871261 -0.427780 -0.416219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548751 0.000000 3 C 2.652799 1.489762 0.000000 4 C 3.081153 2.540571 1.400352 0.000000 5 C 4.469068 3.805468 2.419292 1.390092 0.000000 6 C 5.298181 4.283626 2.795166 2.411554 1.391646 7 C 5.067547 3.763484 2.421853 2.788001 2.412616 8 C 3.901731 2.477551 1.401925 2.415457 2.781452 9 H 4.177209 2.646245 2.144587 3.391046 3.863582 10 H 6.013515 4.621216 3.402498 3.871194 3.394615 11 H 6.357967 5.366978 3.878641 3.392647 2.149178 12 H 5.099880 4.681371 3.398865 2.144379 1.083135 13 H 2.730899 2.774982 2.156297 1.079064 2.138578 14 O 2.371454 1.220638 2.363410 3.628971 4.773554 15 C 1.523138 2.527094 3.369576 3.456470 4.769423 16 C 2.524632 3.027315 3.957999 4.282375 5.513261 17 C 3.809334 4.339371 5.070847 5.172994 6.259729 18 C 4.323670 5.083995 5.620843 5.376980 6.360822 19 C 3.824061 4.803409 5.226278 4.749450 5.733591 20 C 2.544801 3.659877 4.153122 3.757282 4.905326 21 H 2.746658 3.937559 4.267149 3.668018 4.739492 22 H 4.689119 5.714534 6.001890 5.326262 6.165577 23 H 5.407029 6.130291 6.604882 6.298686 7.176835 24 H 4.667702 5.008781 5.758848 5.988248 7.018606 25 H 2.715139 2.822800 3.920683 4.577098 5.805632 26 O 1.419804 2.483809 3.040490 3.016009 4.279131 27 H 1.953535 2.704102 3.268234 3.445253 4.621347 28 H 1.094322 2.104829 3.470815 4.109288 5.487320 6 7 8 9 10 6 C 0.000000 7 C 1.394340 0.000000 8 C 2.407210 1.386415 0.000000 9 H 3.392766 2.149582 1.082204 0.000000 10 H 2.152213 1.083205 2.144027 2.478729 0.000000 11 H 1.083475 2.151446 3.388726 4.289064 2.479127 12 H 2.149561 3.394872 3.864578 4.946697 4.290378 13 H 3.385221 3.867005 3.398215 4.287372 4.950180 14 O 4.993730 4.173899 2.792267 2.464494 4.824336 15 C 5.750086 5.706291 4.664096 5.041286 6.691749 16 C 6.320733 6.115783 5.030308 5.230399 7.002385 17 C 7.124991 7.061705 6.113439 6.378085 7.942492 18 C 7.407013 7.595165 6.787842 7.228965 8.549999 19 C 6.932491 7.274923 6.525163 7.096799 8.303257 20 C 6.100670 6.358714 5.521418 6.084488 7.407090 21 H 6.021391 6.408605 5.664438 6.314678 7.482993 22 H 7.443232 7.947165 7.313479 7.969277 8.994088 23 H 8.215240 8.461734 7.725428 8.175742 9.394288 24 H 7.760111 7.595940 6.648413 6.799491 8.392416 25 H 6.409184 5.969095 4.777916 4.758102 6.749706 26 O 5.261865 5.279219 4.325498 4.790369 6.272451 27 H 5.445310 5.337125 4.367320 4.720111 6.253805 28 H 6.212758 5.817503 4.544568 4.585882 6.680072 11 12 13 14 15 11 H 0.000000 12 H 2.476381 0.000000 13 H 4.277636 2.458237 0.000000 14 O 6.053373 5.727675 3.972396 0.000000 15 C 6.758646 5.225732 2.865305 3.259010 0.000000 16 C 7.319100 6.044906 3.903202 3.324941 1.397952 17 C 8.042433 6.636199 4.701387 4.645134 2.420567 18 C 8.251422 6.513346 4.694751 5.639682 2.800799 19 C 7.765303 5.766917 3.877699 5.600799 2.418200 20 C 7.011226 5.072929 2.855223 4.564770 1.394156 21 H 6.888338 4.785250 2.638322 4.977201 2.146018 22 H 8.192111 6.012589 4.372713 6.591972 3.395903 23 H 8.996874 7.243220 5.620612 6.648919 3.884179 24 H 8.655249 7.441227 5.631980 5.098069 3.398836 25 H 7.432864 6.488667 4.422607 2.711477 2.152905 26 O 6.247622 4.727935 2.454606 3.484451 2.408634 27 H 6.418788 5.143162 3.103041 3.540000 3.238998 28 H 7.286340 6.163002 3.817364 2.403901 2.137147 16 17 18 19 20 16 C 0.000000 17 C 1.389714 0.000000 18 C 2.412587 1.393137 0.000000 19 C 2.776887 2.404379 1.390392 0.000000 20 C 2.406384 2.780901 2.415433 1.393380 0.000000 21 H 3.387512 3.862185 3.393603 2.148712 1.081325 22 H 3.860546 3.388979 2.148977 1.083686 2.145837 23 H 3.394891 2.152757 1.083381 2.150800 3.397968 24 H 2.143662 1.083481 2.151795 3.388675 3.864356 25 H 1.083681 2.143876 3.391865 3.860543 3.390085 26 O 3.710447 4.827519 4.999840 4.127221 2.734461 27 H 4.440584 5.646581 5.914588 5.076341 3.684900 28 H 2.791352 4.101879 4.768919 4.414658 3.232089 21 22 23 24 25 21 H 0.000000 22 H 2.468095 0.000000 23 H 4.289047 2.479864 0.000000 24 H 4.945631 4.288008 2.482507 0.000000 25 H 4.285332 4.944202 4.286271 2.462089 0.000000 26 O 2.348127 4.736760 6.052345 5.798360 4.089624 27 H 3.263881 5.678429 6.975908 6.568901 4.647452 28 H 3.484633 5.309436 5.829579 4.841613 2.726649 26 27 28 26 O 0.000000 27 H 0.964420 0.000000 28 H 2.067618 2.256592 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 0.637329 -1.180656 1.023564 2 6 0 -0.592691 -1.387308 0.105427 3 6 0 -1.646401 -0.343628 -0.035351 4 6 0 -1.485411 0.970083 0.422068 5 6 0 -2.491873 1.908241 0.223953 6 6 0 -3.672912 1.543621 -0.415480 7 6 0 -3.846199 0.235647 -0.866434 8 6 0 -2.838251 -0.698388 -0.682677 9 1 0 -2.958368 -1.714811 -1.034277 10 1 0 -4.766057 -0.050715 -1.361601 11 1 0 -4.458303 2.275542 -0.561674 12 1 0 -2.354809 2.924526 0.572607 13 1 0 -0.578705 1.262716 0.928654 14 8 0 -0.661599 -2.438878 -0.510534 15 6 0 1.704776 -0.356058 0.316072 16 6 0 2.185486 -0.773175 -0.928598 17 6 0 3.173343 -0.047233 -1.583160 18 6 0 3.697816 1.105136 -1.001949 19 6 0 3.228544 1.520091 0.239335 20 6 0 2.237596 0.793956 0.896798 21 1 0 1.883303 1.117677 1.865790 22 1 0 3.634418 2.411379 0.703282 23 1 0 4.467814 1.671385 -1.512025 24 1 0 3.535498 -0.383245 -2.547458 25 1 0 1.786417 -1.670269 -1.387214 26 8 0 0.318450 -0.585151 2.272378 27 1 0 -0.222162 -1.203600 2.777716 28 1 0 1.029234 -2.190341 1.180043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9368023 0.3432142 0.3179763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.4643569546 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.020484 -0.003705 0.006209 Ang= -2.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1735 198. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 167. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-13 for 2024 2022. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.368789808 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000107208 0.000935441 0.000806014 2 6 -0.000189993 0.000185503 -0.000401128 3 6 0.000242538 -0.000313215 0.000091533 4 6 0.000155266 0.000070421 0.000239495 5 6 -0.000045383 0.000020862 -0.000086462 6 6 -0.000004069 -0.000054384 0.000112650 7 6 0.000049944 0.000025572 0.000048858 8 6 -0.000022704 0.000026059 -0.000010974 9 1 0.000048650 0.000003470 0.000014573 10 1 -0.000028968 -0.000003676 -0.000016208 11 1 0.000015227 0.000008771 0.000007004 12 1 -0.000011505 -0.000004448 -0.000004800 13 1 0.000068336 0.000020807 0.000023510 14 8 -0.000024138 -0.000234293 -0.000002193 15 6 -0.000451837 -0.000168606 -0.000582819 16 6 0.000219873 -0.000234168 0.000105423 17 6 0.000042595 0.000174145 -0.000072835 18 6 -0.000116154 0.000027033 0.000063321 19 6 0.000021549 -0.000105651 -0.000049314 20 6 -0.000007833 -0.000041738 0.000009076 21 1 0.000060997 0.000049469 0.000012631 22 1 0.000011599 -0.000016767 0.000010442 23 1 -0.000024036 0.000003896 -0.000001171 24 1 -0.000019572 0.000015667 0.000004256 25 1 -0.000031607 0.000099937 -0.000024690 26 8 0.000235679 -0.000276814 -0.000031311 27 1 0.000034225 -0.000259972 -0.000170335 28 1 -0.000121471 0.000046681 -0.000094548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935441 RMS 0.000193707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929885 RMS 0.000178267 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.55D-05 DEPred=-5.79D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.5676D-01 7.2363D-01 Trust test= 9.58D-01 RLast= 2.41D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00156 0.00547 0.01262 0.01390 0.01510 Eigenvalues --- 0.01833 0.02074 0.02144 0.02149 0.02164 Eigenvalues --- 0.02172 0.02180 0.02186 0.02191 0.02193 Eigenvalues --- 0.02199 0.02201 0.02206 0.02208 0.02211 Eigenvalues --- 0.02225 0.02243 0.04252 0.06155 0.06607 Eigenvalues --- 0.08227 0.15880 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16035 0.16154 0.18156 0.20910 0.21985 Eigenvalues --- 0.22004 0.22016 0.22031 0.23499 0.23804 Eigenvalues --- 0.24191 0.25003 0.26254 0.27764 0.31469 Eigenvalues --- 0.34087 0.34629 0.35457 0.35552 0.35563 Eigenvalues --- 0.35574 0.35588 0.35595 0.35613 0.35621 Eigenvalues --- 0.35741 0.36181 0.38851 0.42165 0.42375 Eigenvalues --- 0.42600 0.43160 0.43881 0.46052 0.46259 Eigenvalues --- 0.46493 0.46844 0.46941 0.47018 0.47247 Eigenvalues --- 0.47700 0.54572 0.95146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.52564838D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84693 0.57258 -0.29100 -0.09996 -0.02855 Iteration 1 RMS(Cart)= 0.01262525 RMS(Int)= 0.00003697 Iteration 2 RMS(Cart)= 0.00006035 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92672 0.00001 0.00030 -0.00067 -0.00037 2.92634 R2 2.87831 -0.00004 0.00145 -0.00085 0.00060 2.87891 R3 2.68304 0.00058 0.00011 0.00057 0.00067 2.68372 R4 2.06797 0.00012 -0.00014 0.00046 0.00033 2.06829 R5 2.81524 0.00061 -0.00046 0.00137 0.00091 2.81615 R6 2.30667 0.00003 0.00001 -0.00000 0.00001 2.30668 R7 2.64628 0.00014 0.00005 0.00012 0.00017 2.64645 R8 2.64925 0.00008 -0.00012 0.00011 -0.00000 2.64925 R9 2.62689 -0.00001 0.00001 -0.00008 -0.00007 2.62683 R10 2.03914 -0.00001 -0.00014 0.00015 0.00001 2.03915 R11 2.62983 0.00007 -0.00006 0.00019 0.00013 2.62996 R12 2.04683 -0.00001 0.00001 -0.00002 -0.00002 2.04681 R13 2.63492 -0.00007 0.00002 -0.00015 -0.00013 2.63479 R14 2.04747 0.00002 -0.00002 0.00004 0.00003 2.04750 R15 2.61994 0.00002 -0.00007 0.00015 0.00007 2.62002 R16 2.04696 -0.00001 0.00000 -0.00003 -0.00002 2.04694 R17 2.04507 -0.00004 0.00007 -0.00012 -0.00005 2.04502 R18 2.64175 -0.00006 0.00024 -0.00023 0.00002 2.64177 R19 2.63457 0.00002 0.00022 -0.00016 0.00006 2.63464 R20 2.62618 0.00014 -0.00001 0.00015 0.00015 2.62633 R21 2.04786 -0.00002 0.00001 -0.00006 -0.00004 2.04782 R22 2.63265 -0.00010 -0.00010 -0.00004 -0.00014 2.63251 R23 2.04748 0.00002 0.00001 0.00004 0.00005 2.04753 R24 2.62746 0.00009 -0.00007 0.00012 0.00005 2.62751 R25 2.04729 0.00000 0.00001 -0.00001 0.00000 2.04729 R26 2.63311 -0.00004 0.00015 -0.00012 0.00003 2.63313 R27 2.04787 -0.00000 0.00001 -0.00000 0.00001 2.04788 R28 2.04341 0.00000 -0.00023 0.00014 -0.00009 2.04332 R29 1.82249 0.00021 0.00007 0.00015 0.00022 1.82271 A1 1.93207 0.00093 -0.00158 0.00653 0.00496 1.93703 A2 1.98124 -0.00027 0.00051 -0.00181 -0.00132 1.97992 A3 1.81943 -0.00019 -0.00093 0.00034 -0.00060 1.81884 A4 1.91653 -0.00022 0.00304 -0.00252 0.00051 1.91704 A5 1.89120 -0.00034 0.00066 -0.00305 -0.00238 1.88881 A6 1.91947 0.00009 -0.00194 0.00055 -0.00139 1.91808 A7 2.12267 0.00084 0.00020 0.00061 0.00076 2.12343 A8 2.04759 -0.00044 0.00042 -0.00046 -0.00010 2.04750 A9 2.11288 -0.00040 -0.00049 -0.00011 -0.00065 2.11222 A10 2.14724 0.00059 0.00022 0.00068 0.00089 2.14813 A11 2.05745 -0.00039 -0.00036 -0.00016 -0.00053 2.05692 A12 2.07826 -0.00021 0.00016 -0.00054 -0.00039 2.07787 A13 2.09826 0.00005 -0.00013 0.00026 0.00013 2.09839 A14 2.09944 0.00005 0.00011 0.00008 0.00019 2.09963 A15 2.08548 -0.00010 0.00002 -0.00034 -0.00033 2.08516 A16 2.09799 0.00007 -0.00001 0.00012 0.00012 2.09811 A17 2.08948 -0.00004 -0.00001 -0.00004 -0.00004 2.08944 A18 2.09570 -0.00003 0.00001 -0.00008 -0.00007 2.09563 A19 2.09422 -0.00006 0.00006 -0.00020 -0.00014 2.09408 A20 2.09461 0.00003 -0.00001 0.00006 0.00006 2.09467 A21 2.09435 0.00004 -0.00005 0.00014 0.00008 2.09444 A22 2.09296 0.00000 -0.00001 -0.00004 -0.00005 2.09291 A23 2.09598 0.00003 -0.00001 0.00012 0.00011 2.09609 A24 2.09424 -0.00003 0.00002 -0.00009 -0.00006 2.09418 A25 2.10458 0.00015 -0.00007 0.00040 0.00033 2.10491 A26 2.07379 -0.00004 -0.00002 -0.00004 -0.00006 2.07373 A27 2.10482 -0.00011 0.00009 -0.00036 -0.00027 2.10455 A28 2.08635 0.00012 -0.00018 0.00104 0.00083 2.08718 A29 2.11874 -0.00010 0.00074 -0.00141 -0.00070 2.11804 A30 2.07782 -0.00002 -0.00051 0.00036 -0.00017 2.07765 A31 2.10358 0.00004 0.00038 -0.00028 0.00011 2.10369 A32 2.09113 0.00009 -0.00028 0.00086 0.00058 2.09171 A33 2.08847 -0.00013 -0.00010 -0.00059 -0.00069 2.08778 A34 2.09809 -0.00003 -0.00005 0.00008 0.00003 2.09812 A35 2.08839 0.00001 0.00013 -0.00015 -0.00002 2.08838 A36 2.09670 0.00001 -0.00008 0.00007 -0.00001 2.09669 A37 2.08548 -0.00001 -0.00009 -0.00001 -0.00011 2.08537 A38 2.09842 -0.00001 0.00002 -0.00008 -0.00005 2.09837 A39 2.09928 0.00003 0.00006 0.00009 0.00016 2.09943 A40 2.10105 0.00002 0.00013 -0.00003 0.00010 2.10115 A41 2.09585 0.00001 -0.00019 0.00021 0.00002 2.09587 A42 2.08629 -0.00003 0.00006 -0.00018 -0.00012 2.08617 A43 2.10033 0.00001 0.00014 -0.00010 0.00004 2.10037 A44 2.08863 0.00005 -0.00011 0.00006 -0.00006 2.08857 A45 2.09420 -0.00006 -0.00001 0.00004 0.00002 2.09423 A46 1.89422 0.00033 0.00045 0.00062 0.00107 1.89529 D1 -1.42872 -0.00021 0.00149 -0.00211 -0.00061 -1.42933 D2 1.70274 0.00001 -0.00118 0.00196 0.00077 1.70352 D3 0.73588 0.00002 0.00466 -0.00171 0.00295 0.73883 D4 -2.41584 0.00024 0.00199 0.00236 0.00434 -2.41151 D5 2.82439 -0.00014 0.00196 -0.00180 0.00017 2.82456 D6 -0.32733 0.00008 -0.00071 0.00227 0.00155 -0.32577 D7 -0.95694 0.00006 0.01128 -0.00063 0.01066 -0.94628 D8 2.21008 0.00004 0.01317 -0.00048 0.01271 2.22279 D9 3.12502 -0.00010 0.00957 -0.00116 0.00839 3.13342 D10 0.00886 -0.00011 0.01146 -0.00101 0.01044 0.01930 D11 1.02816 0.00013 0.00972 0.00152 0.01123 1.03939 D12 -2.08801 0.00012 0.01161 0.00167 0.01328 -2.07473 D13 1.16031 -0.00031 -0.00338 0.00369 0.00033 1.16063 D14 -2.94986 0.00054 -0.00271 0.00899 0.00628 -2.94358 D15 -0.87027 0.00003 -0.00121 0.00403 0.00281 -0.86745 D16 0.22542 0.00018 -0.00054 0.00592 0.00539 0.23082 D17 -2.94038 0.00013 -0.00017 0.00456 0.00440 -2.93598 D18 -2.90566 -0.00005 0.00226 0.00170 0.00395 -2.90171 D19 0.21171 -0.00010 0.00263 0.00034 0.00296 0.21467 D20 3.10740 -0.00003 0.00007 -0.00020 -0.00014 3.10726 D21 -0.03155 -0.00003 0.00053 -0.00047 0.00006 -0.03149 D22 -0.00971 0.00002 -0.00030 0.00117 0.00087 -0.00883 D23 3.13453 0.00003 0.00016 0.00090 0.00106 3.13560 D24 -3.12056 0.00002 -0.00025 0.00041 0.00016 -3.12040 D25 0.02349 0.00002 -0.00006 0.00057 0.00051 0.02400 D26 -0.00220 -0.00002 0.00010 -0.00088 -0.00078 -0.00298 D27 -3.14133 -0.00002 0.00030 -0.00073 -0.00043 3.14143 D28 0.01404 -0.00001 0.00012 -0.00051 -0.00039 0.01365 D29 -3.13129 -0.00001 0.00027 -0.00050 -0.00023 -3.13152 D30 -3.13018 -0.00001 -0.00035 -0.00024 -0.00058 -3.13076 D31 0.00768 -0.00001 -0.00019 -0.00023 -0.00042 0.00725 D32 -0.00642 -0.00001 0.00028 -0.00047 -0.00019 -0.00661 D33 3.13364 0.00000 -0.00010 0.00028 0.00018 3.13382 D34 3.13893 -0.00001 0.00012 -0.00047 -0.00035 3.13858 D35 -0.00420 0.00000 -0.00026 0.00027 0.00002 -0.00418 D36 -0.00548 0.00001 -0.00048 0.00077 0.00029 -0.00519 D37 3.13827 0.00001 -0.00019 0.00039 0.00020 3.13847 D38 3.13765 -0.00000 -0.00010 0.00002 -0.00008 3.13757 D39 -0.00179 -0.00000 0.00019 -0.00036 -0.00017 -0.00196 D40 0.00977 0.00000 0.00029 -0.00009 0.00020 0.00997 D41 -3.13432 -0.00000 0.00009 -0.00024 -0.00015 -3.13448 D42 -3.13397 0.00001 0.00001 0.00029 0.00029 -3.13368 D43 0.00512 0.00000 -0.00020 0.00013 -0.00007 0.00505 D44 -3.12495 0.00003 0.00035 0.00275 0.00310 -3.12186 D45 0.01524 -0.00000 0.00047 0.00159 0.00206 0.01730 D46 -0.00819 0.00004 -0.00149 0.00257 0.00109 -0.00710 D47 3.13201 0.00001 -0.00136 0.00141 0.00005 3.13206 D48 3.12383 -0.00003 0.00011 -0.00299 -0.00287 3.12096 D49 -0.00989 -0.00003 -0.00061 -0.00327 -0.00388 -0.01377 D50 0.00754 -0.00005 0.00200 -0.00285 -0.00085 0.00669 D51 -3.12618 -0.00004 0.00128 -0.00313 -0.00185 -3.12803 D52 0.00253 -0.00001 -0.00007 -0.00047 -0.00054 0.00199 D53 -3.14139 -0.00002 0.00057 -0.00091 -0.00033 3.14146 D54 -3.13767 0.00002 -0.00019 0.00069 0.00050 -3.13717 D55 0.00160 0.00001 0.00045 0.00025 0.00070 0.00230 D56 0.00384 -0.00002 0.00112 -0.00139 -0.00026 0.00357 D57 -3.14142 -0.00001 0.00028 -0.00010 0.00018 -3.14124 D58 -3.13542 -0.00001 0.00048 -0.00094 -0.00047 -3.13589 D59 0.00251 0.00000 -0.00037 0.00035 -0.00002 0.00249 D60 -0.00448 0.00001 -0.00061 0.00111 0.00050 -0.00397 D61 3.13451 0.00002 -0.00081 0.00154 0.00073 3.13524 D62 3.14078 0.00000 0.00024 -0.00018 0.00006 3.14084 D63 -0.00342 0.00001 0.00003 0.00025 0.00028 -0.00313 D64 -0.00126 0.00002 -0.00096 0.00102 0.00006 -0.00120 D65 3.13244 0.00002 -0.00025 0.00131 0.00107 3.13350 D66 -3.14026 0.00001 -0.00076 0.00060 -0.00016 -3.14042 D67 -0.00656 0.00001 -0.00005 0.00088 0.00084 -0.00572 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.054530 0.001800 NO RMS Displacement 0.012624 0.001200 NO Predicted change in Energy=-1.141417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107095 -0.048448 -0.087427 2 6 0 0.020745 -0.066725 1.458609 3 6 0 1.242096 -0.015685 2.310973 4 6 0 2.507848 0.318597 1.813622 5 6 0 3.600439 0.387838 2.670190 6 6 0 3.446846 0.109521 4.025112 7 6 0 2.192313 -0.232374 4.528350 8 6 0 1.098254 -0.288467 3.678558 9 1 0 0.118410 -0.546225 4.058789 10 1 0 2.071208 -0.452186 5.582069 11 1 0 4.302075 0.157430 4.688617 12 1 0 4.573805 0.656315 2.278220 13 1 0 2.642530 0.526982 0.763466 14 8 0 -1.092513 -0.115399 1.956862 15 6 0 0.269777 1.374048 -0.607960 16 6 0 -0.650261 2.356590 -0.230547 17 6 0 -0.534114 3.655001 -0.712378 18 6 0 0.502237 3.990397 -1.580775 19 6 0 1.416118 3.015295 -1.964518 20 6 0 1.301593 1.713092 -1.482128 21 1 0 2.011443 0.958048 -1.790642 22 1 0 2.222619 3.264067 -2.644265 23 1 0 0.593192 5.002550 -1.956260 24 1 0 -1.255236 4.405294 -0.410670 25 1 0 -1.462560 2.105248 0.441252 26 8 0 1.141409 -0.872395 -0.605272 27 1 0 0.925109 -1.793063 -0.415765 28 1 0 -0.867396 -0.423548 -0.415429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548553 0.000000 3 C 2.653606 1.490244 0.000000 4 C 3.084206 2.541690 1.400440 0.000000 5 C 4.471941 3.806411 2.419432 1.390057 0.000000 6 C 5.300176 4.284410 2.795509 2.411662 1.391712 7 C 5.068270 3.763835 2.422112 2.787988 2.412517 8 C 3.901622 2.477574 1.401923 2.415257 2.781209 9 H 4.176005 2.645826 2.144528 3.390885 3.863315 10 H 6.013645 4.621244 3.402650 3.871169 3.394587 11 H 6.360098 5.367773 3.878999 3.392760 2.149285 12 H 5.103379 4.682404 3.398962 2.144314 1.083126 13 H 2.735611 2.776592 2.156497 1.079070 2.138352 14 O 2.371215 1.220643 2.363416 3.629252 4.773456 15 C 1.523454 2.531511 3.375934 3.462225 4.776211 16 C 2.525526 3.029183 3.958286 4.278516 5.509874 17 C 3.810150 4.344225 5.076368 5.173568 6.261841 18 C 4.324175 5.092143 5.633985 5.387627 6.375577 19 C 3.824073 4.812869 5.243754 4.768480 5.758065 20 C 2.544610 3.668276 4.168912 3.776458 4.927752 21 H 2.746000 3.945968 4.285241 3.694054 4.769598 22 H 4.688882 5.725032 6.022672 5.350692 6.197945 23 H 5.407532 6.138938 6.619142 6.310098 7.193271 24 H 4.668645 5.012113 5.760995 5.984093 7.014929 25 H 2.716933 2.820048 3.912720 4.565048 5.792376 26 O 1.420161 2.482860 3.041147 3.022692 4.285285 27 H 1.954645 2.703959 3.270268 3.454611 4.629993 28 H 1.094494 2.104313 3.471250 4.112386 5.490077 6 7 8 9 10 6 C 0.000000 7 C 1.394272 0.000000 8 C 2.407151 1.386454 0.000000 9 H 3.392583 2.149433 1.082178 0.000000 10 H 2.152210 1.083193 2.144014 2.478436 0.000000 11 H 1.083490 2.151449 3.388733 4.288924 2.479245 12 H 2.149570 3.394755 3.864326 4.946420 4.290359 13 H 3.385193 3.866997 3.398162 4.287436 4.950163 14 O 4.993398 4.173285 2.791711 2.463745 4.823347 15 C 5.758311 5.714754 4.671677 5.048654 6.700503 16 C 6.320304 6.118011 5.033363 5.235990 7.005863 17 C 7.131780 7.071797 6.123389 6.390627 7.954668 18 C 7.426835 7.616400 6.806210 7.247961 8.573479 19 C 6.960104 7.301176 6.546770 7.116790 8.330879 20 C 6.123989 6.379973 5.538977 6.099688 7.428567 21 H 6.050071 6.432687 5.683296 6.329474 7.506609 22 H 7.478668 7.979500 7.339127 7.992305 9.028069 23 H 8.237832 8.485975 7.746039 8.197263 9.421522 24 H 7.761404 7.601806 6.655230 6.810323 8.400789 25 H 6.397596 5.960447 4.771560 4.755664 6.742105 26 O 5.264946 5.279025 4.323660 4.786061 6.270908 27 H 5.449804 5.337211 4.365463 4.714552 6.251839 28 H 6.214117 5.817157 4.543430 4.583174 6.678787 11 12 13 14 15 11 H 0.000000 12 H 2.476436 0.000000 13 H 4.277554 2.457851 0.000000 14 O 6.052975 5.727650 3.973335 0.000000 15 C 6.767076 5.231618 2.868499 3.263832 0.000000 16 C 7.318478 6.039513 3.895895 3.330327 1.397964 17 C 8.049377 6.635257 4.696135 4.653232 2.420721 18 C 8.272586 6.525765 4.698038 5.649395 2.801016 19 C 7.794893 5.791080 3.890718 5.609964 2.418272 20 C 7.035700 5.095524 2.871874 4.571846 1.394190 21 H 6.918726 4.817922 2.666000 4.983032 2.145971 22 H 8.230826 6.046429 4.390967 6.601610 3.395924 23 H 9.021385 7.257125 5.623824 6.659394 3.884397 24 H 8.656256 7.433888 5.622497 5.105717 3.398977 25 H 7.420587 6.473914 4.409819 2.713905 2.153252 26 O 6.251049 4.736330 2.466792 3.482525 2.409617 27 H 6.423631 5.154608 3.118129 3.537614 3.239906 28 H 7.287815 6.166726 3.822679 2.402790 2.135786 16 17 18 19 20 16 C 0.000000 17 C 1.389792 0.000000 18 C 2.412611 1.393064 0.000000 19 C 2.776773 2.404263 1.390417 0.000000 20 C 2.406300 2.780889 2.415537 1.393395 0.000000 21 H 3.387401 3.862133 3.393654 2.148701 1.081277 22 H 3.860439 3.388893 2.149019 1.083691 2.145780 23 H 3.394902 2.152661 1.083381 2.150920 3.398112 24 H 2.143741 1.083505 2.151742 3.388609 3.864369 25 H 1.083659 2.143504 3.391579 3.860402 3.390239 26 O 3.711717 4.828681 5.000689 4.127608 2.734827 27 H 4.442491 5.647895 5.914768 5.075435 3.684019 28 H 2.794727 4.102903 4.766218 4.409054 3.226080 21 22 23 24 25 21 H 0.000000 22 H 2.467993 0.000000 23 H 4.289157 2.480062 0.000000 24 H 4.945606 4.287985 2.482388 0.000000 25 H 4.285571 4.944069 4.285853 2.461497 0.000000 26 O 2.347888 4.736752 6.053155 5.799635 4.091726 27 H 3.261751 5.676646 6.975934 6.570659 4.651050 28 H 3.476741 5.302301 5.826664 4.844394 2.735494 26 27 28 26 O 0.000000 27 H 0.964536 0.000000 28 H 2.067075 2.255803 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 0.636392 -1.177969 1.018527 2 6 0 -0.596419 -1.384678 0.104487 3 6 0 -1.650806 -0.340793 -0.034797 4 6 0 -1.487258 0.975519 0.414431 5 6 0 -2.494993 1.912504 0.217491 6 6 0 -3.679878 1.544593 -0.413027 7 6 0 -3.855524 0.234407 -0.856373 8 6 0 -2.846322 -0.698537 -0.673662 9 1 0 -2.968559 -1.716690 -1.019396 10 1 0 -4.778137 -0.054698 -1.344749 11 1 0 -4.466141 2.275756 -0.558429 12 1 0 -2.355903 2.930604 0.559965 13 1 0 -0.577494 1.271327 0.913649 14 8 0 -0.668529 -2.437439 -0.509078 15 6 0 1.707171 -0.355745 0.312627 16 6 0 2.179668 -0.765552 -0.937615 17 6 0 3.172788 -0.043339 -1.588494 18 6 0 3.710394 1.098284 -0.998321 19 6 0 3.248654 1.506431 0.248062 20 6 0 2.252694 0.783924 0.901970 21 1 0 1.903656 1.102826 1.874407 22 1 0 3.664189 2.389692 0.718772 23 1 0 4.484336 1.661632 -1.505636 24 1 0 3.528587 -0.373873 -2.557069 25 1 0 1.771148 -1.654503 -1.403656 26 8 0 0.319297 -0.584361 2.269102 27 1 0 -0.219020 -1.203825 2.775865 28 1 0 1.027828 -2.188138 1.174258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9395679 0.3418110 0.3169127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9395580721 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000391 0.000683 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13700307. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1105 165. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-14 for 2045 2024. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368802354 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000322842 0.000546425 0.000440812 2 6 -0.000069093 0.000475643 -0.000280237 3 6 0.000181464 -0.000244626 0.000053792 4 6 -0.000008201 -0.000010637 0.000154135 5 6 -0.000025840 0.000035579 -0.000043310 6 6 0.000005669 -0.000024666 0.000067056 7 6 0.000030330 0.000023742 0.000013358 8 6 -0.000038910 -0.000028711 -0.000001103 9 1 0.000028901 0.000001474 0.000014369 10 1 -0.000027551 -0.000001587 -0.000008753 11 1 0.000010139 -0.000000226 -0.000008408 12 1 -0.000009900 0.000000109 -0.000010630 13 1 0.000023111 0.000017754 -0.000109714 14 8 0.000003363 -0.000224021 -0.000027743 15 6 -0.000230739 -0.000260978 -0.000301301 16 6 0.000146411 -0.000241563 0.000082038 17 6 0.000047166 0.000133865 -0.000026865 18 6 -0.000076993 0.000010596 0.000051278 19 6 0.000036450 -0.000088190 -0.000042002 20 6 0.000024322 -0.000016882 0.000086652 21 1 0.000048983 0.000010383 -0.000030665 22 1 0.000005703 -0.000013402 0.000007508 23 1 -0.000016111 -0.000002306 -0.000013773 24 1 -0.000010950 -0.000003650 0.000006493 25 1 -0.000026851 0.000039591 0.000000163 26 8 0.000410961 -0.000084913 0.000044684 27 1 -0.000048088 -0.000083942 -0.000134857 28 1 -0.000090904 0.000035137 0.000017024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546425 RMS 0.000141204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438945 RMS 0.000083093 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.25D-05 DEPred=-1.14D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 6.0000D-01 9.4950D-02 Trust test= 1.10D+00 RLast= 3.17D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00119 0.00533 0.01255 0.01332 0.01555 Eigenvalues --- 0.01851 0.02075 0.02143 0.02149 0.02165 Eigenvalues --- 0.02174 0.02180 0.02183 0.02191 0.02194 Eigenvalues --- 0.02198 0.02201 0.02206 0.02210 0.02212 Eigenvalues --- 0.02225 0.02250 0.04315 0.06566 0.06739 Eigenvalues --- 0.08229 0.15844 0.15941 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16035 0.16186 0.17971 0.20517 0.21986 Eigenvalues --- 0.22005 0.22008 0.22031 0.23556 0.23830 Eigenvalues --- 0.24238 0.25003 0.26468 0.27693 0.31470 Eigenvalues --- 0.34098 0.34531 0.35494 0.35553 0.35570 Eigenvalues --- 0.35575 0.35589 0.35611 0.35621 0.35653 Eigenvalues --- 0.35746 0.36061 0.40514 0.42245 0.42309 Eigenvalues --- 0.42392 0.42919 0.45227 0.46253 0.46400 Eigenvalues --- 0.46655 0.46920 0.46975 0.47202 0.47521 Eigenvalues --- 0.47925 0.54664 0.95150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.18155651D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30936 -1.31870 -0.02764 0.09144 -0.03279 RFO-DIIS coefs: -0.02167 Iteration 1 RMS(Cart)= 0.01821224 RMS(Int)= 0.00008574 Iteration 2 RMS(Cart)= 0.00014132 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92634 -0.00019 -0.00031 -0.00115 -0.00146 2.92488 R2 2.87891 -0.00035 0.00029 -0.00077 -0.00047 2.87844 R3 2.68372 0.00040 0.00085 0.00031 0.00116 2.68488 R4 2.06829 0.00006 0.00039 -0.00003 0.00036 2.06865 R5 2.81615 0.00020 0.00131 -0.00089 0.00041 2.81656 R6 2.30668 -0.00001 0.00003 -0.00007 -0.00004 2.30664 R7 2.64645 -0.00002 0.00027 -0.00033 -0.00006 2.64638 R8 2.64925 0.00003 0.00010 -0.00020 -0.00010 2.64915 R9 2.62683 -0.00002 -0.00004 -0.00010 -0.00013 2.62669 R10 2.03915 0.00011 0.00011 0.00033 0.00044 2.03959 R11 2.62996 0.00005 0.00014 0.00005 0.00020 2.63015 R12 2.04681 -0.00001 -0.00002 0.00000 -0.00002 2.04679 R13 2.63479 -0.00001 -0.00012 0.00008 -0.00004 2.63475 R14 2.04750 0.00000 0.00004 -0.00004 0.00000 2.04751 R15 2.62002 0.00001 0.00006 0.00002 0.00007 2.62009 R16 2.04694 -0.00000 -0.00003 0.00001 -0.00002 2.04692 R17 2.04502 -0.00002 -0.00009 0.00005 -0.00004 2.04498 R18 2.64177 -0.00014 0.00000 -0.00028 -0.00028 2.64149 R19 2.63464 -0.00000 -0.00001 0.00013 0.00011 2.63475 R20 2.62633 0.00009 0.00020 0.00003 0.00024 2.62656 R21 2.04782 0.00001 -0.00007 0.00010 0.00004 2.04786 R22 2.63251 -0.00004 -0.00015 0.00001 -0.00014 2.63237 R23 2.04753 0.00001 0.00006 -0.00003 0.00003 2.04756 R24 2.62751 0.00008 0.00011 0.00002 0.00013 2.62764 R25 2.04729 0.00000 0.00001 -0.00000 0.00001 2.04730 R26 2.63313 -0.00005 0.00002 -0.00003 -0.00002 2.63312 R27 2.04788 -0.00000 0.00001 0.00000 0.00001 2.04789 R28 2.04332 0.00003 -0.00002 -0.00003 -0.00005 2.04327 R29 1.82271 0.00006 0.00030 -0.00014 0.00016 1.82287 A1 1.93703 0.00044 0.00533 -0.00100 0.00433 1.94136 A2 1.97992 -0.00014 -0.00073 -0.00175 -0.00249 1.97744 A3 1.81884 -0.00009 -0.00066 0.00052 -0.00014 1.81869 A4 1.91704 -0.00023 0.00010 -0.00053 -0.00044 1.91661 A5 1.88881 -0.00010 -0.00247 0.00130 -0.00117 1.88765 A6 1.91808 0.00013 -0.00181 0.00172 -0.00009 1.91799 A7 2.12343 0.00015 0.00144 -0.00223 -0.00080 2.12263 A8 2.04750 -0.00011 -0.00065 0.00145 0.00079 2.04829 A9 2.11222 -0.00004 -0.00075 0.00079 0.00004 2.11226 A10 2.14813 0.00007 0.00127 -0.00150 -0.00023 2.14790 A11 2.05692 -0.00005 -0.00078 0.00091 0.00013 2.05705 A12 2.07787 -0.00002 -0.00054 0.00061 0.00008 2.07795 A13 2.09839 0.00001 0.00016 -0.00020 -0.00004 2.09836 A14 2.09963 0.00000 0.00018 -0.00012 0.00006 2.09969 A15 2.08516 -0.00001 -0.00034 0.00032 -0.00003 2.08513 A16 2.09811 0.00002 0.00019 -0.00015 0.00005 2.09816 A17 2.08944 -0.00002 -0.00011 0.00003 -0.00008 2.08936 A18 2.09563 0.00000 -0.00008 0.00011 0.00003 2.09567 A19 2.09408 -0.00003 -0.00021 0.00014 -0.00007 2.09402 A20 2.09467 0.00000 0.00009 -0.00014 -0.00006 2.09461 A21 2.09444 0.00003 0.00012 0.00000 0.00012 2.09456 A22 2.09291 0.00000 -0.00004 0.00003 -0.00001 2.09290 A23 2.09609 0.00003 0.00016 0.00007 0.00023 2.09633 A24 2.09418 -0.00003 -0.00013 -0.00010 -0.00022 2.09395 A25 2.10491 0.00002 0.00044 -0.00045 -0.00001 2.10490 A26 2.07373 0.00001 -0.00007 0.00025 0.00018 2.07391 A27 2.10455 -0.00003 -0.00037 0.00020 -0.00017 2.10438 A28 2.08718 -0.00001 0.00100 -0.00046 0.00056 2.08774 A29 2.11804 -0.00006 -0.00097 0.00028 -0.00067 2.11736 A30 2.07765 0.00007 -0.00009 0.00019 0.00011 2.07776 A31 2.10369 -0.00001 0.00009 -0.00010 -0.00002 2.10367 A32 2.09171 0.00005 0.00064 0.00004 0.00069 2.09240 A33 2.08778 -0.00004 -0.00074 0.00006 -0.00067 2.08711 A34 2.09812 -0.00002 -0.00001 0.00001 -0.00000 2.09812 A35 2.08838 -0.00000 -0.00000 -0.00009 -0.00009 2.08829 A36 2.09669 0.00002 0.00001 0.00008 0.00009 2.09678 A37 2.08537 0.00001 -0.00009 0.00006 -0.00002 2.08535 A38 2.09837 -0.00001 -0.00008 0.00000 -0.00007 2.09830 A39 2.09943 0.00000 0.00017 -0.00007 0.00010 2.09953 A40 2.10115 -0.00001 0.00011 -0.00006 0.00005 2.10119 A41 2.09587 0.00002 0.00006 0.00001 0.00007 2.09594 A42 2.08617 -0.00001 -0.00016 0.00005 -0.00011 2.08606 A43 2.10037 -0.00002 -0.00000 -0.00009 -0.00010 2.10027 A44 2.08857 0.00006 0.00001 0.00014 0.00015 2.08872 A45 2.09423 -0.00004 -0.00000 -0.00005 -0.00005 2.09418 A46 1.89529 0.00008 0.00155 -0.00104 0.00051 1.89579 D1 -1.42933 -0.00006 0.00135 0.00118 0.00253 -1.42681 D2 1.70352 0.00014 0.00609 0.00168 0.00777 1.71129 D3 0.73883 -0.00013 0.00509 -0.00164 0.00345 0.74228 D4 -2.41151 0.00007 0.00983 -0.00114 0.00870 -2.40281 D5 2.82456 -0.00009 0.00208 -0.00016 0.00192 2.82648 D6 -0.32577 0.00010 0.00682 0.00034 0.00717 -0.31861 D7 -0.94628 0.00000 0.02047 -0.00121 0.01927 -0.92701 D8 2.22279 -0.00004 0.02093 -0.00159 0.01934 2.24213 D9 3.13342 0.00003 0.01748 0.00218 0.01966 -3.13011 D10 0.01930 -0.00001 0.01794 0.00180 0.01973 0.03903 D11 1.03939 0.00007 0.02112 -0.00039 0.02073 1.06012 D12 -2.07473 0.00003 0.02157 -0.00077 0.02080 -2.05392 D13 1.16063 -0.00005 0.00053 0.00528 0.00581 1.16644 D14 -2.94358 0.00025 0.00708 0.00225 0.00934 -2.93425 D15 -0.86745 0.00006 0.00300 0.00457 0.00758 -0.85987 D16 0.23082 0.00014 0.00947 0.00117 0.01064 0.24145 D17 -2.93598 0.00011 0.00728 0.00233 0.00961 -2.92638 D18 -2.90171 -0.00006 0.00454 0.00065 0.00520 -2.89651 D19 0.21467 -0.00009 0.00235 0.00181 0.00417 0.21884 D20 3.10726 -0.00003 -0.00066 -0.00026 -0.00092 3.10634 D21 -0.03149 -0.00002 -0.00051 0.00033 -0.00019 -0.03168 D22 -0.00883 -0.00000 0.00156 -0.00144 0.00012 -0.00871 D23 3.13560 0.00000 0.00170 -0.00085 0.00085 3.13645 D24 -3.12040 0.00002 0.00067 0.00001 0.00068 -3.11972 D25 0.02400 0.00002 0.00109 -0.00029 0.00080 0.02480 D26 -0.00298 0.00000 -0.00140 0.00108 -0.00031 -0.00329 D27 3.14143 -0.00000 -0.00098 0.00079 -0.00019 3.14123 D28 0.01365 0.00001 -0.00066 0.00083 0.00017 0.01382 D29 -3.13152 0.00000 -0.00041 0.00053 0.00012 -3.13140 D30 -3.13076 -0.00000 -0.00080 0.00025 -0.00055 -3.13131 D31 0.00725 -0.00000 -0.00055 -0.00005 -0.00060 0.00665 D32 -0.00661 -0.00001 -0.00043 0.00015 -0.00028 -0.00689 D33 3.13382 -0.00000 0.00029 -0.00048 -0.00019 3.13363 D34 3.13858 -0.00000 -0.00068 0.00045 -0.00023 3.13835 D35 -0.00418 0.00000 0.00004 -0.00018 -0.00014 -0.00432 D36 -0.00519 0.00000 0.00060 -0.00051 0.00009 -0.00510 D37 3.13847 0.00000 0.00051 -0.00035 0.00016 3.13863 D38 3.13757 0.00000 -0.00012 0.00013 0.00000 3.13757 D39 -0.00196 0.00000 -0.00021 0.00029 0.00008 -0.00189 D40 0.00997 -0.00000 0.00033 -0.00012 0.00021 0.01018 D41 -3.13448 0.00000 -0.00010 0.00018 0.00009 -3.13439 D42 -3.13368 -0.00000 0.00041 -0.00028 0.00013 -3.13354 D43 0.00505 0.00000 -0.00001 0.00002 0.00001 0.00507 D44 -3.12186 -0.00001 0.00254 -0.00086 0.00167 -3.12018 D45 0.01730 -0.00002 0.00107 -0.00012 0.00095 0.01825 D46 -0.00710 0.00003 0.00208 -0.00049 0.00159 -0.00551 D47 3.13206 0.00002 0.00061 0.00025 0.00086 3.13292 D48 3.12096 -0.00000 -0.00230 0.00040 -0.00191 3.11905 D49 -0.01377 0.00001 -0.00343 0.00125 -0.00218 -0.01594 D50 0.00669 -0.00004 -0.00187 0.00003 -0.00184 0.00485 D51 -3.12803 -0.00002 -0.00300 0.00089 -0.00211 -3.13014 D52 0.00199 0.00000 -0.00087 0.00064 -0.00023 0.00176 D53 3.14146 -0.00001 -0.00081 0.00049 -0.00031 3.14115 D54 -3.13717 0.00001 0.00059 -0.00010 0.00049 -3.13668 D55 0.00230 -0.00000 0.00065 -0.00024 0.00041 0.00271 D56 0.00357 -0.00002 -0.00056 -0.00032 -0.00088 0.00269 D57 -3.14124 -0.00002 0.00017 -0.00076 -0.00059 3.14136 D58 -3.13589 -0.00001 -0.00063 -0.00018 -0.00080 -3.13669 D59 0.00249 -0.00000 0.00010 -0.00061 -0.00051 0.00198 D60 -0.00397 0.00001 0.00076 -0.00014 0.00063 -0.00335 D61 3.13524 0.00002 0.00124 -0.00028 0.00096 3.13620 D62 3.14084 0.00000 0.00004 0.00030 0.00034 3.14118 D63 -0.00313 0.00001 0.00051 0.00015 0.00066 -0.00247 D64 -0.00120 0.00002 0.00046 0.00028 0.00075 -0.00045 D65 3.13350 0.00001 0.00160 -0.00058 0.00102 3.13452 D66 -3.14042 0.00001 -0.00001 0.00043 0.00042 -3.14000 D67 -0.00572 -0.00000 0.00112 -0.00043 0.00069 -0.00503 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.065777 0.001800 NO RMS Displacement 0.018218 0.001200 NO Predicted change in Energy=-5.858033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109579 -0.046917 -0.086119 2 6 0 0.019668 -0.068788 1.458893 3 6 0 1.239700 -0.015873 2.313410 4 6 0 2.502770 0.335309 1.821007 5 6 0 3.593580 0.406335 2.679581 6 6 0 3.441112 0.112868 4.031537 7 6 0 2.189257 -0.245750 4.529720 8 6 0 1.096741 -0.303485 3.677991 9 1 0 0.118970 -0.574115 4.054541 10 1 0 2.068719 -0.477248 5.580987 11 1 0 4.295161 0.162104 4.696468 12 1 0 4.564758 0.688021 2.291500 13 1 0 2.636639 0.556131 0.773049 14 8 0 -1.093947 -0.127555 1.955208 15 6 0 0.272896 1.374340 -0.609096 16 6 0 -0.634219 2.363091 -0.217429 17 6 0 -0.518089 3.660220 -0.703062 18 6 0 0.505473 3.987922 -1.589262 19 6 0 1.407281 3.006764 -1.986151 20 6 0 1.292974 1.706024 -1.499803 21 1 0 1.993860 0.946607 -1.817837 22 1 0 2.204306 3.249675 -2.679073 23 1 0 0.596018 4.998877 -1.968069 24 1 0 -1.229399 4.415361 -0.390303 25 1 0 -1.437135 2.118325 0.467971 26 8 0 1.146069 -0.871399 -0.600434 27 1 0 0.926286 -1.792641 -0.417405 28 1 0 -0.863946 -0.422406 -0.417169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547781 0.000000 3 C 2.652523 1.490462 0.000000 4 C 3.083924 2.541695 1.400406 0.000000 5 C 4.471331 3.806398 2.419317 1.389986 0.000000 6 C 5.299031 4.284597 2.795487 2.411723 1.391817 7 C 5.066613 3.764094 2.422092 2.788019 2.412540 8 C 3.899852 2.477815 1.401870 2.415236 2.781164 9 H 4.174098 2.646243 2.144576 3.390904 3.863251 10 H 6.011614 4.621375 3.402528 3.871189 3.394713 11 H 6.358925 5.367964 3.878980 3.392778 2.149348 12 H 5.103120 4.682290 3.398818 2.144194 1.083116 13 H 2.736397 2.776588 2.156697 1.079305 2.138467 14 O 2.371074 1.220623 2.363618 3.628860 4.773119 15 C 1.523203 2.534427 3.377639 3.457935 4.772774 16 C 2.525593 3.025172 3.946669 4.255329 5.485969 17 C 3.810178 4.343816 5.069772 5.152819 6.239861 18 C 4.323899 5.097466 5.639177 5.381516 6.370808 19 C 3.823496 4.822118 5.258388 4.778201 5.771584 20 C 2.543960 3.677656 4.184300 3.790810 4.944617 21 H 2.745260 3.957957 4.308402 3.724762 4.803932 22 H 4.688157 5.736515 6.043109 5.369667 6.223330 23 H 5.407254 6.144711 6.625187 6.304098 7.188704 24 H 4.668759 5.008721 5.748247 5.955316 6.982664 25 H 2.718016 2.808499 3.889202 4.531302 5.755886 26 O 1.420775 2.480683 3.038285 3.026575 4.287355 27 H 1.955585 2.704463 3.272993 3.467558 4.641258 28 H 1.094685 2.103670 3.470829 4.113190 5.490556 6 7 8 9 10 6 C 0.000000 7 C 1.394250 0.000000 8 C 2.407160 1.386494 0.000000 9 H 3.392506 2.149350 1.082158 0.000000 10 H 2.152323 1.083182 2.143904 2.478092 0.000000 11 H 1.083493 2.151507 3.388799 4.288899 2.479555 12 H 2.149677 3.394785 3.864270 4.946345 4.290547 13 H 3.385469 3.867265 3.398370 4.287692 4.950422 14 O 4.993566 4.173908 2.792499 2.465316 4.824004 15 C 5.758851 5.718789 4.676851 5.056647 6.706003 16 C 6.302820 6.108477 5.028037 5.238722 6.999645 17 C 7.118665 7.068828 6.124726 6.400799 7.956097 18 C 7.431514 7.628961 6.819805 7.267330 8.590341 19 C 6.980233 7.324404 6.567852 7.139495 8.356878 20 C 6.143970 6.400617 5.557535 6.117848 7.450238 21 H 6.083160 6.461530 5.707160 6.349223 7.534956 22 H 7.510095 8.011549 7.366404 8.019448 9.062943 23 H 8.243961 8.500928 7.761685 8.219345 9.441665 24 H 7.738073 7.590769 6.650522 6.816861 8.394730 25 H 6.365387 5.936107 4.752886 4.747018 6.720933 26 O 5.262238 5.272395 4.316234 4.776201 6.262315 27 H 5.454209 5.334980 4.361068 4.704771 6.246288 28 H 6.213777 5.815923 4.541891 4.580975 6.676930 11 12 13 14 15 11 H 0.000000 12 H 2.476518 0.000000 13 H 4.277753 2.457791 0.000000 14 O 6.053172 5.727059 3.972681 0.000000 15 C 6.767358 5.225378 2.857808 3.271024 0.000000 16 C 7.299967 6.010820 3.865833 3.336918 1.397817 17 C 8.034868 6.605808 4.665466 4.663181 2.420689 18 C 8.277018 6.513637 4.679698 5.662029 2.801006 19 C 7.815966 5.800390 3.889743 5.622669 2.418247 20 C 7.056245 5.110273 2.879852 4.582194 1.394250 21 H 6.953243 4.854177 2.697837 4.992418 2.146095 22 H 8.264585 6.069630 4.399913 6.615188 3.395885 23 H 9.027407 7.244191 5.604984 6.672959 3.884390 24 H 8.630538 7.393063 5.585095 5.114475 3.398907 25 H 7.386894 6.433798 4.373689 2.715442 2.153554 26 O 6.248365 4.741573 2.479132 3.478832 2.409532 27 H 6.428222 5.170139 3.139939 3.533149 3.239356 28 H 7.287476 6.167720 3.824689 2.401668 2.134840 16 17 18 19 20 16 C 0.000000 17 C 1.389917 0.000000 18 C 2.412654 1.392989 0.000000 19 C 2.776763 2.404241 1.390486 0.000000 20 C 2.406303 2.780940 2.415620 1.393385 0.000000 21 H 3.387408 3.862163 3.393691 2.148639 1.081250 22 H 3.860434 3.388894 2.149124 1.083696 2.145708 23 H 3.394935 2.152551 1.083384 2.151044 3.398220 24 H 2.143813 1.083521 2.151741 3.388651 3.864435 25 H 1.083678 2.143224 3.391362 3.860407 3.390520 26 O 3.711879 4.828615 5.000115 4.126571 2.733781 27 H 4.443566 5.648142 5.913141 5.072139 3.680584 28 H 2.802082 4.107212 4.764463 4.402202 3.217859 21 22 23 24 25 21 H 0.000000 22 H 2.467820 0.000000 23 H 4.289221 2.480288 0.000000 24 H 4.945655 4.288079 2.482334 0.000000 25 H 4.285974 4.944081 4.285509 2.460927 0.000000 26 O 2.346479 4.735383 6.052530 5.799726 4.093028 27 H 3.256440 5.672162 6.974119 6.571681 4.654600 28 H 3.464552 5.292878 5.824697 4.851625 2.750878 26 27 28 26 O 0.000000 27 H 0.964619 0.000000 28 H 2.067689 2.254434 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 0.634404 -1.187370 1.003564 2 6 0 -0.600853 -1.385582 0.092259 3 6 0 -1.652718 -0.337560 -0.037001 4 6 0 -1.478958 0.978476 0.409086 5 6 0 -2.484408 1.919615 0.220967 6 6 0 -3.677216 1.556197 -0.397330 7 6 0 -3.862866 0.246348 -0.837516 8 6 0 -2.855879 -0.690759 -0.663812 9 1 0 -2.986030 -1.708649 -1.007360 10 1 0 -4.791384 -0.039498 -1.316505 11 1 0 -4.461663 2.290682 -0.535649 12 1 0 -2.337378 2.937471 0.560807 13 1 0 -0.562592 1.271092 0.898522 14 8 0 -0.680846 -2.436492 -0.523460 15 6 0 1.707342 -0.361023 0.306352 16 6 0 2.163258 -0.746064 -0.957680 17 6 0 3.159634 -0.020555 -1.600128 18 6 0 3.716736 1.099663 -0.987620 19 6 0 3.270471 1.483799 0.272038 20 6 0 2.271161 0.758222 0.917360 21 1 0 1.933633 1.058868 1.899596 22 1 0 3.700548 2.350727 0.759752 23 1 0 4.493534 1.665163 -1.488136 24 1 0 3.502621 -0.332032 -2.579597 25 1 0 1.740225 -1.618541 -1.441608 26 8 0 0.318069 -0.604278 2.259962 27 1 0 -0.214978 -1.230181 2.764537 28 1 0 1.025033 -2.199391 1.150388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410692 0.3413909 0.3165646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8310039147 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004793 -0.000840 0.001416 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1247 706. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-14 for 1285 1277. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368811351 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000278308 0.000248959 -0.000004204 2 6 0.000072727 0.000189277 -0.000042294 3 6 0.000045578 -0.000082125 0.000035126 4 6 -0.000061237 -0.000008936 0.000019907 5 6 0.000010324 0.000013362 -0.000002944 6 6 -0.000004659 -0.000010714 0.000011481 7 6 0.000030238 0.000016568 -0.000001164 8 6 -0.000024295 -0.000014923 -0.000013377 9 1 0.000010075 0.000000205 0.000006342 10 1 -0.000002645 -0.000004865 0.000001304 11 1 0.000003417 0.000002677 -0.000007071 12 1 0.000000172 0.000001326 -0.000001817 13 1 0.000004904 -0.000002568 -0.000034308 14 8 -0.000014568 -0.000055252 0.000004969 15 6 -0.000010568 -0.000178277 -0.000037280 16 6 0.000033391 -0.000090602 0.000019361 17 6 0.000013755 0.000066441 -0.000020639 18 6 -0.000047149 0.000008879 0.000032809 19 6 0.000026210 -0.000065507 -0.000010096 20 6 -0.000012454 0.000042116 0.000025660 21 1 0.000020832 -0.000014593 -0.000017000 22 1 -0.000002387 -0.000005336 0.000004585 23 1 0.000002296 -0.000001715 -0.000005758 24 1 0.000002139 -0.000007333 0.000004369 25 1 -0.000012215 -0.000000425 -0.000005327 26 8 0.000270713 -0.000030531 0.000108285 27 1 -0.000084448 0.000011845 -0.000108407 28 1 0.000008162 -0.000027951 0.000037487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278308 RMS 0.000066520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221174 RMS 0.000034273 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.00D-06 DEPred=-5.86D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 6.0000D-01 1.6676D-01 Trust test= 1.54D+00 RLast= 5.56D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00495 0.01063 0.01295 0.01509 Eigenvalues --- 0.01820 0.02075 0.02148 0.02154 0.02166 Eigenvalues --- 0.02174 0.02181 0.02185 0.02191 0.02194 Eigenvalues --- 0.02198 0.02201 0.02206 0.02210 0.02212 Eigenvalues --- 0.02225 0.02268 0.04082 0.06593 0.07027 Eigenvalues --- 0.08255 0.15661 0.15925 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16038 0.16228 0.17922 0.20453 0.21985 Eigenvalues --- 0.22005 0.22017 0.22032 0.23557 0.23812 Eigenvalues --- 0.24229 0.25009 0.26733 0.27769 0.31142 Eigenvalues --- 0.33682 0.34355 0.35542 0.35554 0.35571 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35737 Eigenvalues --- 0.35939 0.36021 0.40738 0.41765 0.42322 Eigenvalues --- 0.42393 0.42929 0.45516 0.46243 0.46366 Eigenvalues --- 0.46733 0.46916 0.46955 0.47184 0.47675 Eigenvalues --- 0.49458 0.54976 0.95157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.32460793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75742 -0.62363 -0.23540 0.11674 -0.05403 RFO-DIIS coefs: 0.02813 0.01076 Iteration 1 RMS(Cart)= 0.00599012 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92488 -0.00002 -0.00096 0.00063 -0.00034 2.92454 R2 2.87844 -0.00022 -0.00032 -0.00041 -0.00073 2.87770 R3 2.68488 0.00015 0.00114 -0.00032 0.00083 2.68570 R4 2.06865 -0.00001 0.00026 -0.00020 0.00006 2.06871 R5 2.81656 0.00001 0.00055 -0.00029 0.00027 2.81683 R6 2.30664 0.00002 -0.00001 0.00002 0.00001 2.30665 R7 2.64638 -0.00004 -0.00006 -0.00001 -0.00008 2.64631 R8 2.64915 -0.00000 -0.00003 -0.00002 -0.00005 2.64910 R9 2.62669 0.00000 -0.00010 0.00008 -0.00002 2.62667 R10 2.03959 0.00003 0.00033 -0.00022 0.00011 2.03970 R11 2.63015 0.00000 0.00016 -0.00010 0.00005 2.63020 R12 2.04679 0.00000 -0.00002 0.00001 -0.00000 2.04679 R13 2.63475 -0.00000 -0.00004 -0.00002 -0.00005 2.63470 R14 2.04751 -0.00000 0.00001 -0.00001 -0.00000 2.04750 R15 2.62009 0.00002 0.00005 0.00004 0.00009 2.62018 R16 2.04692 0.00000 -0.00002 0.00002 0.00001 2.04692 R17 2.04498 -0.00001 -0.00005 0.00003 -0.00002 2.04496 R18 2.64149 -0.00005 -0.00022 0.00004 -0.00018 2.64131 R19 2.63475 -0.00001 0.00013 -0.00009 0.00005 2.63480 R20 2.62656 0.00004 0.00025 -0.00006 0.00019 2.62675 R21 2.04786 0.00001 0.00003 -0.00001 0.00002 2.04788 R22 2.63237 -0.00002 -0.00018 0.00005 -0.00012 2.63225 R23 2.04756 -0.00001 0.00003 -0.00004 -0.00001 2.04755 R24 2.62764 0.00004 0.00015 -0.00001 0.00014 2.62778 R25 2.04730 0.00000 0.00001 -0.00000 0.00001 2.04730 R26 2.63312 -0.00005 -0.00003 -0.00009 -0.00012 2.63300 R27 2.04789 -0.00001 0.00000 -0.00002 -0.00001 2.04787 R28 2.04327 0.00003 -0.00006 0.00008 0.00003 2.04329 R29 1.82287 -0.00001 0.00019 -0.00015 0.00004 1.82290 A1 1.94136 0.00010 0.00413 -0.00205 0.00209 1.94344 A2 1.97744 -0.00007 -0.00187 0.00054 -0.00134 1.97610 A3 1.81869 0.00000 -0.00085 0.00090 0.00005 1.81874 A4 1.91661 -0.00007 0.00007 -0.00040 -0.00034 1.91627 A5 1.88765 0.00001 -0.00134 0.00111 -0.00023 1.88742 A6 1.91799 0.00004 -0.00023 0.00004 -0.00020 1.91779 A7 2.12263 -0.00005 0.00014 -0.00008 0.00006 2.12268 A8 2.04829 0.00002 0.00020 -0.00002 0.00018 2.04847 A9 2.11226 0.00003 -0.00032 0.00009 -0.00023 2.11203 A10 2.14790 -0.00008 0.00022 -0.00025 -0.00004 2.14786 A11 2.05705 0.00006 -0.00018 0.00022 0.00004 2.05709 A12 2.07795 0.00002 -0.00005 0.00003 -0.00002 2.07793 A13 2.09836 0.00001 0.00002 0.00002 0.00005 2.09841 A14 2.09969 -0.00000 0.00008 -0.00002 0.00006 2.09975 A15 2.08513 -0.00000 -0.00011 -0.00000 -0.00011 2.08502 A16 2.09816 -0.00001 0.00007 -0.00007 0.00000 2.09816 A17 2.08936 0.00000 -0.00011 0.00011 -0.00000 2.08936 A18 2.09567 0.00000 0.00004 -0.00004 0.00000 2.09567 A19 2.09402 -0.00000 -0.00011 0.00006 -0.00005 2.09396 A20 2.09461 -0.00000 -0.00003 -0.00001 -0.00004 2.09457 A21 2.09456 0.00001 0.00014 -0.00005 0.00009 2.09465 A22 2.09290 0.00000 0.00000 0.00002 0.00003 2.09293 A23 2.09633 0.00000 0.00023 -0.00014 0.00008 2.09641 A24 2.09395 -0.00001 -0.00023 0.00012 -0.00011 2.09384 A25 2.10490 -0.00002 0.00006 -0.00007 -0.00001 2.10489 A26 2.07391 0.00002 0.00014 -0.00002 0.00012 2.07402 A27 2.10438 0.00000 -0.00020 0.00009 -0.00011 2.10427 A28 2.08774 -0.00003 0.00022 -0.00020 0.00002 2.08777 A29 2.11736 0.00000 -0.00017 0.00013 -0.00004 2.11732 A30 2.07776 0.00003 -0.00004 0.00006 0.00002 2.07777 A31 2.10367 -0.00001 0.00011 -0.00006 0.00005 2.10372 A32 2.09240 0.00001 0.00051 -0.00027 0.00024 2.09264 A33 2.08711 -0.00000 -0.00062 0.00033 -0.00029 2.08683 A34 2.09812 -0.00002 -0.00006 -0.00001 -0.00007 2.09805 A35 2.08829 0.00000 -0.00003 -0.00000 -0.00003 2.08826 A36 2.09678 0.00002 0.00008 0.00002 0.00010 2.09687 A37 2.08535 0.00000 -0.00003 0.00003 0.00001 2.08535 A38 2.09830 0.00000 -0.00006 0.00007 0.00001 2.09831 A39 2.09953 -0.00001 0.00009 -0.00011 -0.00002 2.09952 A40 2.10119 -0.00000 0.00006 -0.00004 0.00002 2.10122 A41 2.09594 0.00001 0.00004 -0.00001 0.00003 2.09597 A42 2.08606 -0.00000 -0.00010 0.00004 -0.00005 2.08600 A43 2.10027 -0.00000 -0.00004 0.00001 -0.00002 2.10025 A44 2.08872 0.00001 0.00026 -0.00012 0.00014 2.08886 A45 2.09418 -0.00001 -0.00022 0.00011 -0.00012 2.09406 A46 1.89579 -0.00005 0.00073 -0.00085 -0.00011 1.89568 D1 -1.42681 0.00001 -0.00382 0.00128 -0.00253 -1.42934 D2 1.71129 0.00007 0.00021 0.00032 0.00053 1.71181 D3 0.74228 -0.00007 -0.00191 -0.00045 -0.00237 0.73992 D4 -2.40281 -0.00001 0.00212 -0.00142 0.00069 -2.40211 D5 2.82648 -0.00005 -0.00374 0.00045 -0.00329 2.82320 D6 -0.31861 0.00001 0.00028 -0.00051 -0.00023 -0.31883 D7 -0.92701 -0.00004 0.00303 -0.00062 0.00242 -0.92459 D8 2.24213 -0.00005 0.00281 -0.00043 0.00238 2.24451 D9 -3.13011 0.00003 0.00241 0.00049 0.00289 -3.12722 D10 0.03903 0.00002 0.00218 0.00067 0.00285 0.04188 D11 1.06012 0.00002 0.00345 0.00000 0.00346 1.06358 D12 -2.05392 0.00001 0.00323 0.00019 0.00342 -2.05051 D13 1.16644 0.00007 0.00547 0.00341 0.00888 1.17533 D14 -2.93425 0.00009 0.00958 0.00080 0.01038 -2.92387 D15 -0.85987 0.00008 0.00784 0.00194 0.00977 -0.85010 D16 0.24145 0.00004 0.00766 -0.00070 0.00697 0.24842 D17 -2.92638 0.00004 0.00696 -0.00060 0.00636 -2.92002 D18 -2.89651 -0.00002 0.00349 0.00031 0.00380 -2.89272 D19 0.21884 -0.00002 0.00279 0.00040 0.00319 0.22203 D20 3.10634 -0.00001 -0.00062 0.00009 -0.00053 3.10581 D21 -0.03168 -0.00001 -0.00013 -0.00022 -0.00036 -0.03204 D22 -0.00871 -0.00000 0.00009 -0.00001 0.00009 -0.00863 D23 3.13645 -0.00000 0.00058 -0.00032 0.00026 3.13671 D24 -3.11972 0.00000 0.00045 -0.00014 0.00031 -3.11942 D25 0.02480 0.00000 0.00056 -0.00006 0.00050 0.02529 D26 -0.00329 0.00000 -0.00023 -0.00005 -0.00028 -0.00356 D27 3.14123 0.00000 -0.00011 0.00002 -0.00009 3.14115 D28 0.01382 0.00000 0.00009 0.00007 0.00016 0.01398 D29 -3.13140 0.00000 0.00007 -0.00001 0.00006 -3.13134 D30 -3.13131 0.00000 -0.00039 0.00038 -0.00001 -3.13132 D31 0.00665 0.00000 -0.00041 0.00030 -0.00011 0.00654 D32 -0.00689 -0.00000 -0.00015 -0.00007 -0.00022 -0.00711 D33 3.13363 -0.00000 -0.00012 0.00000 -0.00012 3.13351 D34 3.13835 0.00000 -0.00013 0.00001 -0.00012 3.13822 D35 -0.00432 0.00000 -0.00010 0.00008 -0.00002 -0.00434 D36 -0.00510 -0.00000 0.00002 0.00001 0.00003 -0.00507 D37 3.13863 -0.00000 0.00008 -0.00010 -0.00002 3.13861 D38 3.13757 -0.00000 -0.00001 -0.00006 -0.00007 3.13750 D39 -0.00189 -0.00000 0.00005 -0.00017 -0.00012 -0.00200 D40 0.01018 0.00000 0.00017 0.00005 0.00022 0.01040 D41 -3.13439 0.00000 0.00005 -0.00003 0.00003 -3.13437 D42 -3.13354 0.00000 0.00011 0.00016 0.00027 -3.13328 D43 0.00507 0.00000 -0.00001 0.00008 0.00007 0.00514 D44 -3.12018 -0.00001 0.00095 -0.00073 0.00021 -3.11997 D45 0.01825 -0.00001 0.00023 -0.00039 -0.00017 0.01808 D46 -0.00551 0.00000 0.00117 -0.00092 0.00025 -0.00526 D47 3.13292 -0.00000 0.00044 -0.00057 -0.00013 3.13279 D48 3.11905 0.00001 -0.00119 0.00083 -0.00036 3.11869 D49 -0.01594 0.00001 -0.00107 0.00063 -0.00044 -0.01639 D50 0.00485 -0.00000 -0.00142 0.00102 -0.00040 0.00445 D51 -3.13014 -0.00000 -0.00130 0.00082 -0.00048 -3.13063 D52 0.00176 0.00000 -0.00015 0.00021 0.00007 0.00183 D53 3.14115 0.00000 -0.00033 0.00038 0.00005 3.14120 D54 -3.13668 0.00000 0.00057 -0.00013 0.00044 -3.13624 D55 0.00271 0.00000 0.00039 0.00004 0.00043 0.00314 D56 0.00269 -0.00000 -0.00062 0.00039 -0.00023 0.00246 D57 3.14136 -0.00000 -0.00059 0.00034 -0.00024 3.14111 D58 -3.13669 -0.00000 -0.00044 0.00022 -0.00021 -3.13690 D59 0.00198 -0.00000 -0.00040 0.00017 -0.00023 0.00175 D60 -0.00335 -0.00000 0.00036 -0.00029 0.00008 -0.00327 D61 3.13620 0.00000 0.00065 -0.00037 0.00028 3.13648 D62 3.14118 -0.00000 0.00033 -0.00024 0.00009 3.14127 D63 -0.00247 0.00000 0.00062 -0.00032 0.00030 -0.00217 D64 -0.00045 0.00000 0.00067 -0.00043 0.00024 -0.00021 D65 3.13452 0.00000 0.00055 -0.00023 0.00032 3.13484 D66 -3.14000 0.00000 0.00038 -0.00034 0.00004 -3.13996 D67 -0.00503 -0.00000 0.00026 -0.00014 0.00012 -0.00491 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.027660 0.001800 NO RMS Displacement 0.005990 0.001200 NO Predicted change in Energy=-1.628320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110198 -0.043863 -0.083570 2 6 0 0.020128 -0.065491 1.461258 3 6 0 1.240263 -0.015058 2.316025 4 6 0 2.502542 0.341352 1.825466 5 6 0 3.593237 0.410261 2.684341 6 6 0 3.441511 0.109281 4.034756 7 6 0 2.190437 -0.254503 4.531069 8 6 0 1.097937 -0.309938 3.679092 9 1 0 0.120798 -0.584531 4.054376 10 1 0 2.070342 -0.491886 5.581077 11 1 0 4.295538 0.156804 4.699837 12 1 0 4.563774 0.696084 2.297689 13 1 0 2.635971 0.568071 0.778654 14 8 0 -1.093405 -0.125258 1.957647 15 6 0 0.272935 1.375906 -0.609630 16 6 0 -0.632711 2.365833 -0.217868 17 6 0 -0.517258 3.661976 -0.706575 18 6 0 0.504164 3.987252 -1.596031 19 6 0 1.404707 3.004819 -1.992896 20 6 0 1.291155 1.705279 -1.503356 21 1 0 1.991261 0.945053 -1.821224 22 1 0 2.200252 3.245881 -2.688150 23 1 0 0.594108 4.997288 -1.977430 24 1 0 -1.227465 4.418058 -0.393598 25 1 0 -1.434335 2.123053 0.469768 26 8 0 1.147793 -0.868879 -0.596007 27 1 0 0.924042 -1.790430 -0.419353 28 1 0 -0.862837 -0.420619 -0.414717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547602 0.000000 3 C 2.652533 1.490604 0.000000 4 C 3.084820 2.541761 1.400365 0.000000 5 C 4.472037 3.806492 2.419305 1.389975 0.000000 6 C 5.299217 4.284775 2.795530 2.411738 1.391844 7 C 5.066227 3.764267 2.422104 2.787964 2.412502 8 C 3.899237 2.477946 1.401843 2.415165 2.781140 9 H 4.173132 2.646469 2.144614 3.390871 3.863216 10 H 6.010916 4.621482 3.402494 3.871136 3.394725 11 H 6.359113 5.368141 3.879021 3.392772 2.149347 12 H 5.104141 4.682343 3.398792 2.144180 1.083115 13 H 2.738142 2.776686 2.156745 1.079361 2.138434 14 O 2.371044 1.220626 2.363595 3.628502 4.772784 15 C 1.522815 2.535767 3.380822 3.459933 4.775679 16 C 2.525190 3.026053 3.949339 4.254826 5.486867 17 C 3.809866 4.345377 5.074009 5.153345 6.242446 18 C 4.323498 5.099612 5.644866 5.384491 6.376427 19 C 3.823054 4.824422 5.264361 4.783219 5.779095 20 C 2.543610 3.679684 4.189250 3.795894 4.951106 21 H 2.745140 3.959957 4.313078 3.731516 4.811699 22 H 4.687705 5.738964 6.049551 5.375909 6.232560 23 H 5.406855 6.147013 6.631356 6.307288 7.194977 24 H 4.668425 5.009909 5.751891 5.954555 6.983932 25 H 2.717957 2.808602 3.890201 4.528949 5.754518 26 O 1.421213 2.479798 3.036031 3.027133 4.286849 27 H 1.955912 2.707244 3.276314 3.474964 4.647640 28 H 1.094715 2.103574 3.470513 4.113975 5.491003 6 7 8 9 10 6 C 0.000000 7 C 1.394221 0.000000 8 C 2.407193 1.386540 0.000000 9 H 3.392476 2.149316 1.082146 0.000000 10 H 2.152351 1.083185 2.143880 2.477926 0.000000 11 H 1.083491 2.151536 3.388867 4.288898 2.479693 12 H 2.149701 3.394751 3.864244 4.946308 4.290584 13 H 3.385495 3.867266 3.398380 4.287767 4.950425 14 O 4.993480 4.174065 2.792751 2.466068 4.824205 15 C 5.763205 5.723795 4.681435 5.061562 6.711495 16 C 6.306831 6.114632 5.034003 5.246379 7.007197 17 C 7.125568 7.078371 6.133436 6.411442 7.967736 18 C 7.441265 7.640508 6.829739 7.278411 8.603864 19 C 6.990372 7.335031 6.576714 7.148521 8.368696 20 C 6.151579 6.408100 5.563830 6.123835 7.458140 21 H 6.090504 6.467630 5.711962 6.353026 7.540896 22 H 7.521731 8.023086 7.375684 8.028564 9.075676 23 H 8.255101 8.514114 7.772820 8.231854 9.457342 24 H 7.744366 7.600475 6.659447 6.828483 8.407129 25 H 6.366969 5.940195 4.757269 4.753827 6.726526 26 O 5.259458 5.267967 4.311771 4.770916 6.256963 27 H 5.457622 5.335683 4.361118 4.702515 6.245429 28 H 6.213374 5.814712 4.540502 4.578995 6.675190 11 12 13 14 15 11 H 0.000000 12 H 2.476507 0.000000 13 H 4.277730 2.457698 0.000000 14 O 6.053087 5.726596 3.972276 0.000000 15 C 6.771852 5.227424 2.857249 3.272811 0.000000 16 C 7.304195 6.009954 3.861255 3.339257 1.397722 17 C 8.042296 6.605983 4.660581 4.666172 2.420727 18 C 8.287630 6.517153 4.677022 5.665121 2.800996 19 C 7.826926 5.806814 3.890404 5.625365 2.418200 20 C 7.064255 5.116293 2.882594 4.584270 1.394276 21 H 6.960982 4.862639 2.705021 4.994056 2.146215 22 H 8.277377 6.078346 4.402187 6.617868 3.395821 23 H 9.039733 7.248121 5.602069 6.676302 3.884383 24 H 8.637414 7.391520 5.578774 5.117425 3.398905 25 H 7.388577 6.430774 4.368155 2.717521 2.153625 26 O 6.245501 4.742522 2.483786 3.478087 2.409278 27 H 6.431548 5.178100 3.150944 3.534547 3.238183 28 H 7.287037 6.168653 3.826657 2.401773 2.134356 16 17 18 19 20 16 C 0.000000 17 C 1.390018 0.000000 18 C 2.412637 1.392925 0.000000 19 C 2.776707 2.404252 1.390559 0.000000 20 C 2.406257 2.780986 2.415646 1.393322 0.000000 21 H 3.387417 3.862225 3.393692 2.148523 1.081264 22 H 3.860370 3.388899 2.149202 1.083688 2.145611 23 H 3.394952 2.152502 1.083387 2.151103 3.398227 24 H 2.143884 1.083516 2.151738 3.388706 3.864477 25 H 1.083691 2.143151 3.391245 3.860361 3.390583 26 O 3.711676 4.828381 4.999631 4.125874 2.733153 27 H 4.442814 5.646997 5.911217 5.069664 3.678290 28 H 2.802860 4.107577 4.763772 4.400685 3.216249 21 22 23 24 25 21 H 0.000000 22 H 2.467599 0.000000 23 H 4.289177 2.480372 0.000000 24 H 4.945713 4.288148 2.482370 0.000000 25 H 4.286145 4.944028 4.285392 2.460740 0.000000 26 O 2.345836 4.734552 6.052009 5.799527 4.093277 27 H 3.253778 5.669266 6.972057 6.570766 4.654872 28 H 3.462542 5.290958 5.823957 4.852442 2.753034 26 27 28 26 O 0.000000 27 H 0.964639 0.000000 28 H 2.067954 2.251519 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 0.633610 -1.184018 1.002891 2 6 0 -0.601564 -1.383686 0.092094 3 6 0 -1.654493 -0.336570 -0.037466 4 6 0 -1.478806 0.981864 0.400588 5 6 0 -2.485167 1.921921 0.212014 6 6 0 -3.680913 1.555046 -0.398580 7 6 0 -3.868433 0.242837 -0.830779 8 6 0 -2.860457 -0.693229 -0.656829 9 1 0 -2.992196 -1.712930 -0.994311 10 1 0 -4.799165 -0.045828 -1.303749 11 1 0 -4.466052 2.288743 -0.537137 12 1 0 -2.336594 2.941632 0.545559 13 1 0 -0.560125 1.277342 0.884052 14 8 0 -0.682658 -2.436246 -0.520662 15 6 0 1.708705 -0.360541 0.306454 16 6 0 2.164288 -0.746603 -0.957281 17 6 0 3.163062 -0.023678 -1.599139 18 6 0 3.722833 1.094844 -0.986110 19 6 0 3.276689 1.480116 0.273325 20 6 0 2.274966 0.757287 0.917856 21 1 0 1.937440 1.059071 1.899759 22 1 0 3.708639 2.345917 0.761370 23 1 0 4.501608 1.658212 -1.485964 24 1 0 3.505697 -0.335969 -2.578467 25 1 0 1.739586 -1.618045 -1.441639 26 8 0 0.315588 -0.597540 2.257782 27 1 0 -0.211352 -1.225380 2.766387 28 1 0 1.023163 -2.196012 1.152949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9431479 0.3408249 0.3160197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.6698871431 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000963 0.000007 0.000204 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 545 508. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 8.49D-15 for 2038 2036. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368813445 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000091568 -0.000045997 -0.000186871 2 6 0.000062095 0.000010702 0.000065381 3 6 -0.000011915 0.000026925 -0.000004184 4 6 -0.000051901 -0.000013913 -0.000030682 5 6 0.000014293 0.000004238 0.000004739 6 6 -0.000002986 0.000003870 -0.000011298 7 6 0.000005125 0.000003619 -0.000006659 8 6 -0.000006947 -0.000015220 -0.000007114 9 1 -0.000003439 0.000001953 0.000002200 10 1 0.000005501 -0.000001540 0.000001831 11 1 0.000000182 -0.000000610 -0.000002674 12 1 0.000001705 0.000002676 -0.000001078 13 1 -0.000007678 0.000000125 -0.000029917 14 8 -0.000011624 0.000036683 -0.000003185 15 6 0.000046236 -0.000041380 0.000048353 16 6 -0.000026931 0.000036875 0.000005978 17 6 -0.000000087 -0.000009821 0.000004344 18 6 -0.000002764 0.000002532 -0.000001228 19 6 0.000002704 -0.000005318 0.000009129 20 6 0.000008081 0.000033686 0.000012272 21 1 -0.000007821 -0.000016680 -0.000002928 22 1 -0.000004287 0.000002265 -0.000002645 23 1 0.000007862 -0.000000867 -0.000000989 24 1 -0.000000435 -0.000005440 -0.000002102 25 1 0.000008144 -0.000020048 0.000005055 26 8 0.000100658 -0.000010999 0.000140872 27 1 -0.000067895 0.000054346 -0.000070844 28 1 0.000035694 -0.000032664 0.000064242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186871 RMS 0.000038069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197767 RMS 0.000036009 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.09D-06 DEPred=-1.63D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 6.0000D-01 6.5877D-02 Trust test= 1.29D+00 RLast= 2.20D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00130 0.00413 0.00742 0.01290 0.01527 Eigenvalues --- 0.01845 0.02076 0.02147 0.02151 0.02167 Eigenvalues --- 0.02175 0.02180 0.02187 0.02191 0.02194 Eigenvalues --- 0.02201 0.02202 0.02206 0.02210 0.02213 Eigenvalues --- 0.02225 0.02269 0.04316 0.06595 0.06910 Eigenvalues --- 0.08328 0.15908 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16040 0.16256 0.19238 0.21882 0.21978 Eigenvalues --- 0.22005 0.22023 0.22199 0.23576 0.23837 Eigenvalues --- 0.24235 0.25055 0.26914 0.27898 0.31877 Eigenvalues --- 0.33786 0.34540 0.35553 0.35557 0.35573 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35738 Eigenvalues --- 0.35925 0.36920 0.40554 0.41864 0.42391 Eigenvalues --- 0.42403 0.43203 0.45711 0.46239 0.46402 Eigenvalues --- 0.46795 0.46924 0.46941 0.47173 0.47673 Eigenvalues --- 0.51123 0.55664 0.95150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.38999638D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59711 -0.52180 -0.15455 0.07519 -0.01357 RFO-DIIS coefs: 0.00869 0.00345 0.00546 Iteration 1 RMS(Cart)= 0.00191270 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92454 -0.00002 -0.00026 0.00014 -0.00012 2.92442 R2 2.87770 -0.00004 -0.00058 0.00030 -0.00028 2.87742 R3 2.68570 -0.00002 0.00054 -0.00021 0.00034 2.68604 R4 2.06871 -0.00004 0.00003 -0.00011 -0.00008 2.06863 R5 2.81683 -0.00010 0.00016 -0.00018 -0.00002 2.81681 R6 2.30665 0.00001 0.00000 0.00001 0.00001 2.30666 R7 2.64631 -0.00004 -0.00007 0.00002 -0.00005 2.64626 R8 2.64910 -0.00002 -0.00003 -0.00001 -0.00004 2.64906 R9 2.62667 0.00000 -0.00002 0.00002 -0.00000 2.62667 R10 2.03970 0.00003 0.00009 -0.00002 0.00007 2.03976 R11 2.63020 -0.00000 0.00004 -0.00001 0.00003 2.63023 R12 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R13 2.63470 0.00001 -0.00003 0.00001 -0.00001 2.63468 R14 2.04750 -0.00000 -0.00000 0.00000 -0.00000 2.04750 R15 2.62018 0.00000 0.00005 -0.00001 0.00004 2.62022 R16 2.04692 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04496 0.00000 -0.00002 0.00002 -0.00000 2.04496 R18 2.64131 0.00001 -0.00014 0.00011 -0.00003 2.64128 R19 2.63480 -0.00001 0.00003 -0.00001 0.00002 2.63482 R20 2.62675 -0.00001 0.00013 -0.00007 0.00006 2.62681 R21 2.04788 0.00000 0.00002 -0.00002 0.00001 2.04789 R22 2.63225 0.00001 -0.00007 0.00003 -0.00004 2.63220 R23 2.04755 -0.00000 -0.00001 0.00000 -0.00001 2.04754 R24 2.62778 0.00000 0.00010 -0.00004 0.00006 2.62783 R25 2.04730 0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63300 -0.00000 -0.00008 0.00004 -0.00005 2.63295 R27 2.04787 -0.00000 -0.00001 0.00001 -0.00000 2.04787 R28 2.04329 0.00001 0.00003 -0.00001 0.00002 2.04331 R29 1.82290 -0.00005 0.00002 -0.00006 -0.00004 1.82286 A1 1.94344 -0.00014 0.00129 -0.00110 0.00019 1.94363 A2 1.97610 -0.00001 -0.00086 0.00017 -0.00068 1.97541 A3 1.81874 0.00004 0.00001 0.00003 0.00003 1.81877 A4 1.91627 0.00006 -0.00036 0.00051 0.00015 1.91642 A5 1.88742 0.00006 -0.00011 0.00043 0.00032 1.88774 A6 1.91779 -0.00001 0.00006 -0.00003 0.00003 1.91782 A7 2.12268 -0.00020 0.00003 -0.00031 -0.00028 2.12240 A8 2.04847 0.00009 0.00009 0.00008 0.00017 2.04864 A9 2.11203 0.00011 -0.00012 0.00023 0.00011 2.11214 A10 2.14786 -0.00014 -0.00006 -0.00016 -0.00022 2.14764 A11 2.05709 0.00010 0.00004 0.00010 0.00014 2.05723 A12 2.07793 0.00005 0.00000 0.00007 0.00007 2.07800 A13 2.09841 -0.00001 0.00003 -0.00004 -0.00001 2.09840 A14 2.09975 -0.00001 0.00003 0.00000 0.00003 2.09978 A15 2.08502 0.00002 -0.00006 0.00003 -0.00002 2.08500 A16 2.09816 -0.00002 -0.00000 -0.00003 -0.00003 2.09813 A17 2.08936 0.00001 -0.00001 0.00003 0.00002 2.08937 A18 2.09567 0.00001 0.00001 0.00000 0.00001 2.09568 A19 2.09396 0.00001 -0.00004 0.00005 0.00001 2.09397 A20 2.09457 -0.00001 -0.00003 0.00001 -0.00002 2.09455 A21 2.09465 -0.00001 0.00007 -0.00006 0.00001 2.09466 A22 2.09293 0.00000 0.00002 -0.00000 0.00002 2.09295 A23 2.09641 -0.00000 0.00006 -0.00005 0.00002 2.09643 A24 2.09384 0.00000 -0.00008 0.00005 -0.00003 2.09381 A25 2.10489 -0.00004 -0.00002 -0.00005 -0.00007 2.10482 A26 2.07402 0.00002 0.00009 -0.00001 0.00008 2.07410 A27 2.10427 0.00002 -0.00007 0.00006 -0.00001 2.10426 A28 2.08777 -0.00004 -0.00005 -0.00007 -0.00011 2.08766 A29 2.11732 0.00003 0.00001 0.00013 0.00014 2.11746 A30 2.07777 0.00000 0.00004 -0.00005 -0.00001 2.07776 A31 2.10372 -0.00000 0.00001 0.00002 0.00004 2.10375 A32 2.09264 -0.00002 0.00015 -0.00017 -0.00002 2.09261 A33 2.08683 0.00002 -0.00016 0.00015 -0.00001 2.08681 A34 2.09805 -0.00000 -0.00005 0.00001 -0.00004 2.09801 A35 2.08826 -0.00000 -0.00002 0.00001 -0.00001 2.08825 A36 2.09687 0.00000 0.00007 -0.00002 0.00005 2.09692 A37 2.08535 0.00000 0.00001 -0.00001 -0.00000 2.08535 A38 2.09831 0.00001 0.00000 0.00003 0.00004 2.09835 A39 2.09952 -0.00001 -0.00002 -0.00002 -0.00004 2.09948 A40 2.10122 0.00000 0.00001 0.00001 0.00002 2.10124 A41 2.09597 -0.00000 0.00003 -0.00005 -0.00002 2.09595 A42 2.08600 0.00000 -0.00003 0.00003 -0.00000 2.08600 A43 2.10025 -0.00000 -0.00002 0.00002 -0.00001 2.10024 A44 2.08886 -0.00001 0.00013 -0.00012 0.00000 2.08886 A45 2.09406 0.00001 -0.00010 0.00011 0.00000 2.09406 A46 1.89568 -0.00007 -0.00011 -0.00014 -0.00025 1.89543 D1 -1.42934 0.00004 -0.00141 0.00058 -0.00083 -1.43017 D2 1.71181 0.00001 0.00058 -0.00053 0.00004 1.71185 D3 0.73992 -0.00000 -0.00152 0.00052 -0.00100 0.73892 D4 -2.40211 -0.00003 0.00046 -0.00059 -0.00013 -2.40225 D5 2.82320 0.00001 -0.00190 0.00059 -0.00131 2.82189 D6 -0.31883 -0.00002 0.00008 -0.00053 -0.00044 -0.31927 D7 -0.92459 -0.00002 -0.00002 0.00035 0.00033 -0.92426 D8 2.24451 -0.00003 -0.00033 -0.00008 -0.00041 2.24409 D9 -3.12722 0.00004 0.00041 0.00055 0.00097 -3.12626 D10 0.04188 0.00004 0.00010 0.00012 0.00022 0.04210 D11 1.06358 -0.00002 0.00061 0.00004 0.00065 1.06423 D12 -2.05051 -0.00003 0.00030 -0.00039 -0.00009 -2.05060 D13 1.17533 0.00011 0.00596 0.00133 0.00729 1.18262 D14 -2.92387 -0.00003 0.00675 0.00040 0.00715 -2.91672 D15 -0.85010 0.00008 0.00643 0.00122 0.00765 -0.84245 D16 0.24842 -0.00001 0.00443 -0.00142 0.00301 0.25144 D17 -2.92002 -0.00001 0.00406 -0.00128 0.00278 -2.91724 D18 -2.89272 0.00001 0.00237 -0.00026 0.00212 -2.89060 D19 0.22203 0.00002 0.00200 -0.00012 0.00188 0.22391 D20 3.10581 0.00000 -0.00038 -0.00000 -0.00038 3.10543 D21 -0.03204 0.00000 -0.00026 0.00006 -0.00020 -0.03224 D22 -0.00863 -0.00001 0.00000 -0.00015 -0.00014 -0.00877 D23 3.13671 -0.00000 0.00012 -0.00008 0.00003 3.13674 D24 -3.11942 0.00000 0.00023 -0.00002 0.00021 -3.11920 D25 0.02529 -0.00000 0.00032 -0.00012 0.00020 0.02550 D26 -0.00356 0.00000 -0.00013 0.00011 -0.00002 -0.00358 D27 3.14115 0.00000 -0.00004 0.00002 -0.00003 3.14112 D28 0.01398 0.00000 0.00013 0.00008 0.00021 0.01420 D29 -3.13134 0.00000 0.00005 0.00011 0.00016 -3.13117 D30 -3.13132 0.00000 0.00002 0.00002 0.00004 -3.13129 D31 0.00654 0.00000 -0.00006 0.00005 -0.00001 0.00653 D32 -0.00711 -0.00000 -0.00014 0.00002 -0.00012 -0.00723 D33 3.13351 -0.00000 -0.00009 0.00000 -0.00009 3.13342 D34 3.13822 0.00000 -0.00006 -0.00001 -0.00007 3.13815 D35 -0.00434 -0.00000 -0.00001 -0.00003 -0.00004 -0.00439 D36 -0.00507 -0.00000 0.00002 -0.00006 -0.00004 -0.00511 D37 3.13861 -0.00000 -0.00001 -0.00003 -0.00004 3.13857 D38 3.13750 -0.00000 -0.00003 -0.00004 -0.00007 3.13743 D39 -0.00200 -0.00000 -0.00006 -0.00001 -0.00007 -0.00208 D40 0.01040 0.00000 0.00012 -0.00001 0.00011 0.01051 D41 -3.13437 0.00000 0.00003 0.00009 0.00012 -3.13425 D42 -3.13328 0.00000 0.00015 -0.00004 0.00011 -3.13317 D43 0.00514 0.00000 0.00006 0.00006 0.00012 0.00527 D44 -3.11997 -0.00001 -0.00008 -0.00030 -0.00038 -3.12036 D45 0.01808 -0.00001 -0.00029 -0.00021 -0.00050 0.01759 D46 -0.00526 0.00000 0.00022 0.00012 0.00034 -0.00492 D47 3.13279 0.00000 0.00002 0.00022 0.00023 3.13302 D48 3.11869 0.00001 -0.00007 0.00049 0.00041 3.11910 D49 -0.01639 0.00001 0.00003 0.00048 0.00051 -0.01588 D50 0.00445 0.00000 -0.00038 0.00006 -0.00032 0.00412 D51 -3.13063 0.00000 -0.00028 0.00005 -0.00023 -3.13085 D52 0.00183 -0.00000 0.00008 -0.00024 -0.00016 0.00167 D53 3.14120 -0.00000 0.00001 -0.00015 -0.00015 3.14106 D54 -3.13624 -0.00001 0.00029 -0.00033 -0.00005 -3.13628 D55 0.00314 -0.00000 0.00021 -0.00024 -0.00004 0.00310 D56 0.00246 0.00000 -0.00022 0.00017 -0.00005 0.00241 D57 3.14111 0.00000 -0.00024 0.00026 0.00002 3.14113 D58 -3.13690 0.00000 -0.00014 0.00008 -0.00006 -3.13696 D59 0.00175 0.00000 -0.00016 0.00017 0.00001 0.00176 D60 -0.00327 -0.00000 0.00006 0.00001 0.00007 -0.00320 D61 3.13648 -0.00000 0.00019 -0.00010 0.00009 3.13657 D62 3.14127 -0.00000 0.00007 -0.00008 -0.00000 3.14126 D63 -0.00217 -0.00000 0.00021 -0.00019 0.00002 -0.00216 D64 -0.00021 -0.00000 0.00025 -0.00013 0.00012 -0.00009 D65 3.13484 -0.00000 0.00015 -0.00012 0.00002 3.13487 D66 -3.13996 -0.00000 0.00011 -0.00001 0.00010 -3.13986 D67 -0.00491 -0.00000 0.00001 -0.00001 0.00000 -0.00491 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008597 0.001800 NO RMS Displacement 0.001912 0.001200 NO Predicted change in Energy=-6.930823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109918 -0.043486 -0.082667 2 6 0 0.019668 -0.064266 1.462097 3 6 0 1.239989 -0.014497 2.316618 4 6 0 2.501692 0.343949 1.826136 5 6 0 3.592647 0.412602 2.684699 6 6 0 3.441756 0.109085 4.034655 7 6 0 2.191258 -0.256843 4.530827 8 6 0 1.098432 -0.311850 3.679207 9 1 0 0.121714 -0.587993 4.054449 10 1 0 2.071820 -0.496239 5.580454 11 1 0 4.296002 0.156334 4.699472 12 1 0 4.562723 0.700157 2.298174 13 1 0 2.634483 0.572620 0.779631 14 8 0 -1.093846 -0.123717 1.958577 15 6 0 0.272821 1.375744 -0.609700 16 6 0 -0.632609 2.366012 -0.218362 17 6 0 -0.516882 3.661984 -0.707545 18 6 0 0.504747 3.986729 -1.596922 19 6 0 1.405256 3.003979 -1.993188 20 6 0 1.291402 1.704663 -1.503196 21 1 0 1.991495 0.944214 -1.820589 22 1 0 2.201016 3.244668 -2.688321 23 1 0 0.594978 4.996593 -1.978711 24 1 0 -1.227037 4.418273 -0.394965 25 1 0 -1.434372 2.123626 0.469256 26 8 0 1.148025 -0.869049 -0.593678 27 1 0 0.920860 -1.790686 -0.422016 28 1 0 -0.862877 -0.420806 -0.413739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547537 0.000000 3 C 2.652257 1.490593 0.000000 4 C 3.084512 2.541576 1.400339 0.000000 5 C 4.471658 3.806355 2.419276 1.389974 0.000000 6 C 5.298750 4.284716 2.795478 2.411728 1.391858 7 C 5.065750 3.764306 2.422058 2.787951 2.412516 8 C 3.898829 2.478025 1.401822 2.415177 2.781184 9 H 4.172811 2.646694 2.144643 3.390897 3.863260 10 H 6.010406 4.621558 3.402447 3.871125 3.394746 11 H 6.358622 5.368082 3.878968 3.392758 2.149347 12 H 5.103810 4.682171 3.398769 2.144191 1.083115 13 H 2.737986 2.776444 2.156768 1.079397 2.138450 14 O 2.371109 1.220630 2.363664 3.628242 4.772641 15 C 1.522667 2.535756 3.381053 3.459157 4.775139 16 C 2.524963 3.025832 3.949629 4.253534 5.486015 17 C 3.809706 4.345132 5.074315 5.151765 6.241317 18 C 4.323366 5.099359 5.645014 5.382840 6.375091 19 C 3.822961 4.824207 5.264308 4.781754 5.777763 20 C 2.543586 3.679590 4.189168 3.794838 4.950113 21 H 2.745224 3.959945 4.312815 3.730848 4.810814 22 H 4.687652 5.738754 6.049392 5.374467 6.231098 23 H 5.406724 6.146742 6.631510 6.305515 7.193496 24 H 4.668220 5.009602 5.752248 5.952884 6.982771 25 H 2.717688 2.808351 3.890569 4.527800 5.753843 26 O 1.421391 2.479330 3.034558 3.026430 4.285623 27 H 1.955886 2.709714 3.279756 3.479925 4.652376 28 H 1.094674 2.103513 3.470156 4.113662 5.490590 6 7 8 9 10 6 C 0.000000 7 C 1.394214 0.000000 8 C 2.407217 1.386561 0.000000 9 H 3.392489 2.149327 1.082146 0.000000 10 H 2.152356 1.083187 2.143881 2.477907 0.000000 11 H 1.083491 2.151535 3.388892 4.288911 2.479711 12 H 2.149721 3.394766 3.864288 4.946351 4.290609 13 H 3.385518 3.867290 3.398423 4.287827 4.950450 14 O 4.993593 4.174458 2.793214 2.466945 4.824749 15 C 5.763385 5.724575 4.682342 5.062942 6.712580 16 C 6.307322 6.116239 5.035721 5.249005 7.009470 17 C 7.126175 7.080379 6.135486 6.414569 7.970642 18 C 7.441559 7.642089 6.831382 7.280988 8.606244 19 C 6.990181 7.335771 6.577608 7.150080 8.369939 20 C 6.151234 6.408329 5.564248 6.124692 7.458627 21 H 6.089711 6.467065 5.711656 6.352937 7.540345 22 H 7.521284 8.023513 7.376308 8.029802 9.076547 23 H 8.255450 8.515914 7.774643 8.234719 9.460087 24 H 7.745209 7.602952 6.661888 6.832211 8.410738 25 H 6.367658 5.942069 4.759247 4.756878 6.729147 26 O 5.257320 5.265329 4.309348 4.768374 6.253983 27 H 5.461314 5.338280 4.363315 4.703598 6.247395 28 H 6.212797 5.814065 4.539913 4.578436 6.674465 11 12 13 14 15 11 H 0.000000 12 H 2.476513 0.000000 13 H 4.277744 2.457712 0.000000 14 O 6.053214 5.726331 3.971805 0.000000 15 C 6.772020 5.226415 2.855293 3.272951 0.000000 16 C 7.304722 6.008286 3.858255 3.339244 1.397705 17 C 8.042964 6.603723 4.656926 4.666115 2.420764 18 C 8.287950 6.514637 4.673320 5.665054 2.801007 19 C 7.826698 5.804566 3.887291 5.625339 2.418180 20 C 7.063854 5.114781 2.880397 4.584348 1.394285 21 H 6.960080 4.861583 2.704193 4.994187 2.146232 22 H 8.276851 6.075963 4.399366 6.617839 3.395803 23 H 9.040123 7.245282 5.598176 6.676222 3.884395 24 H 8.638366 7.389094 5.574949 5.117282 3.398922 25 H 7.389327 6.429336 4.365494 2.717460 2.153597 26 O 6.243285 4.741875 2.484742 3.477860 2.409426 27 H 6.435224 5.183328 3.156845 3.536247 3.237508 28 H 7.286429 6.168319 3.826559 2.401977 2.134433 16 17 18 19 20 16 C 0.000000 17 C 1.390049 0.000000 18 C 2.412619 1.392902 0.000000 19 C 2.776671 2.404259 1.390590 0.000000 20 C 2.406241 2.781017 2.415664 1.393297 0.000000 21 H 3.387412 3.862265 3.393721 2.148510 1.081273 22 H 3.860332 3.388893 2.149217 1.083686 2.145585 23 H 3.394961 2.152505 1.083389 2.151109 3.398224 24 H 2.143901 1.083513 2.151745 3.388733 3.864504 25 H 1.083694 2.143174 3.391228 3.860328 3.390566 26 O 3.711757 4.828575 4.999888 4.126153 2.733454 27 H 4.442170 5.646258 5.910336 5.068731 3.677461 28 H 2.803133 4.107945 4.764104 4.400936 3.216435 21 22 23 24 25 21 H 0.000000 22 H 2.467579 0.000000 23 H 4.289177 2.480352 0.000000 24 H 4.945749 4.288167 2.482427 0.000000 25 H 4.286137 4.943993 4.285411 2.460746 0.000000 26 O 2.346204 4.734869 6.052267 5.799671 4.093252 27 H 3.252990 5.668309 6.971130 6.570035 4.654387 28 H 3.462650 5.291206 5.824320 4.852799 2.753257 26 27 28 26 O 0.000000 27 H 0.964617 0.000000 28 H 2.068097 2.249079 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 0.633194 -1.184121 1.002381 2 6 0 -0.601504 -1.383580 0.091005 3 6 0 -1.654513 -0.336489 -0.037995 4 6 0 -1.477547 0.982399 0.398084 5 6 0 -2.483769 1.922671 0.209845 6 6 0 -3.680715 1.555452 -0.398217 7 6 0 -3.869514 0.242746 -0.828324 8 6 0 -2.861609 -0.693521 -0.654886 9 1 0 -2.994330 -1.713586 -0.990878 10 1 0 -4.801183 -0.046195 -1.299280 11 1 0 -4.465770 2.289301 -0.536441 12 1 0 -2.334178 2.942785 0.541702 13 1 0 -0.557903 1.278152 0.879626 14 8 0 -0.682656 -2.436081 -0.521854 15 6 0 1.708826 -0.360902 0.306792 16 6 0 2.164769 -0.746846 -0.956830 17 6 0 3.163815 -0.023935 -1.598347 18 6 0 3.723334 1.094568 -0.985105 19 6 0 3.276643 1.479880 0.274157 20 6 0 2.274703 0.757067 0.918312 21 1 0 1.936752 1.058905 1.900062 22 1 0 3.708353 2.345731 0.762322 23 1 0 4.502294 1.657975 -1.484630 24 1 0 3.506791 -0.336257 -2.577542 25 1 0 1.740210 -1.618267 -1.441358 26 8 0 0.313690 -0.597293 2.256934 27 1 0 -0.208218 -1.227712 2.767492 28 1 0 1.022230 -2.196179 1.153049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9434944 0.3408490 0.3159800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.6894407828 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 0.000034 0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 502 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 7.34D-15 for 1300 1278. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368814525 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000008408 -0.000136414 -0.000198279 2 6 0.000042008 -0.000063987 0.000086023 3 6 -0.000037157 0.000056523 -0.000011502 4 6 -0.000024532 -0.000005208 -0.000038294 5 6 0.000008518 -0.000004669 0.000006882 6 6 -0.000001449 0.000008835 -0.000015851 7 6 -0.000002191 -0.000003734 -0.000005367 8 6 0.000004013 -0.000002342 -0.000006413 9 1 -0.000006791 0.000000846 -0.000000546 10 1 0.000008241 0.000000032 0.000001874 11 1 -0.000000572 -0.000001024 -0.000000892 12 1 0.000002194 0.000000725 -0.000000502 13 1 -0.000007396 -0.000001722 -0.000000470 14 8 0.000003294 0.000056427 0.000007029 15 6 0.000066321 0.000028756 0.000077765 16 6 -0.000049726 0.000064836 -0.000013164 17 6 -0.000005918 -0.000036385 0.000014048 18 6 0.000018520 -0.000003099 -0.000012024 19 6 -0.000006538 0.000017749 0.000008768 20 6 -0.000005082 0.000010683 -0.000005785 21 1 -0.000014107 -0.000015660 -0.000000072 22 1 -0.000002882 0.000003386 -0.000002769 23 1 0.000005401 -0.000001316 0.000000204 24 1 0.000000437 -0.000002125 -0.000002129 25 1 0.000009625 -0.000017118 0.000004043 26 8 0.000003095 0.000025829 0.000111137 27 1 -0.000046059 0.000042897 -0.000046016 28 1 0.000030324 -0.000022718 0.000042304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198279 RMS 0.000038745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145084 RMS 0.000028365 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.08D-06 DEPred=-6.93D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 6.0000D-01 4.1983D-02 Trust test= 1.56D+00 RLast= 1.40D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00282 0.00614 0.01284 0.01562 Eigenvalues --- 0.01875 0.02077 0.02148 0.02150 0.02168 Eigenvalues --- 0.02175 0.02180 0.02187 0.02191 0.02195 Eigenvalues --- 0.02200 0.02201 0.02207 0.02210 0.02214 Eigenvalues --- 0.02225 0.02277 0.04617 0.06573 0.06674 Eigenvalues --- 0.08285 0.15911 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16020 Eigenvalues --- 0.16044 0.16209 0.19376 0.21325 0.21996 Eigenvalues --- 0.22005 0.22023 0.22066 0.23555 0.23837 Eigenvalues --- 0.24325 0.25053 0.26525 0.27922 0.31946 Eigenvalues --- 0.34115 0.34888 0.35552 0.35556 0.35573 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35737 Eigenvalues --- 0.35870 0.36919 0.40285 0.42278 0.42392 Eigenvalues --- 0.42886 0.43697 0.45125 0.46258 0.46597 Eigenvalues --- 0.46663 0.46881 0.47021 0.47120 0.47485 Eigenvalues --- 0.47799 0.54706 0.95164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.37700283D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.63343 -1.61455 -0.26192 0.17550 0.10880 RFO-DIIS coefs: -0.04125 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00224161 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92442 0.00003 0.00005 0.00019 0.00023 2.92465 R2 2.87742 0.00003 -0.00028 0.00024 -0.00004 2.87738 R3 2.68604 -0.00009 0.00018 -0.00021 -0.00003 2.68601 R4 2.06863 -0.00003 -0.00020 0.00001 -0.00019 2.06844 R5 2.81681 -0.00009 -0.00026 0.00002 -0.00024 2.81657 R6 2.30666 -0.00000 0.00001 -0.00001 -0.00000 2.30666 R7 2.64626 -0.00002 -0.00008 0.00003 -0.00005 2.64621 R8 2.64906 -0.00002 -0.00008 0.00002 -0.00006 2.64900 R9 2.62667 0.00000 0.00002 -0.00001 0.00001 2.62668 R10 2.03976 -0.00000 -0.00001 -0.00002 -0.00003 2.03974 R11 2.63023 -0.00001 -0.00000 -0.00000 -0.00000 2.63023 R12 2.04679 0.00000 0.00001 -0.00000 0.00000 2.04679 R13 2.63468 0.00001 -0.00002 0.00001 -0.00001 2.63467 R14 2.04750 -0.00000 -0.00000 0.00000 -0.00000 2.04750 R15 2.62022 -0.00000 0.00006 -0.00003 0.00003 2.62025 R16 2.04693 0.00000 0.00001 -0.00001 0.00001 2.04693 R17 2.04496 0.00001 0.00002 0.00000 0.00003 2.04498 R18 2.64128 0.00003 0.00002 0.00007 0.00008 2.64136 R19 2.63482 -0.00001 0.00000 -0.00003 -0.00002 2.63479 R20 2.62681 -0.00003 0.00001 -0.00006 -0.00005 2.62676 R21 2.04789 -0.00000 0.00000 -0.00001 -0.00001 2.04788 R22 2.63220 0.00002 -0.00002 0.00004 0.00002 2.63223 R23 2.04754 -0.00000 -0.00002 0.00001 -0.00001 2.04753 R24 2.62783 -0.00002 0.00003 -0.00004 -0.00001 2.62783 R25 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.63295 0.00001 -0.00007 0.00005 -0.00002 2.63293 R27 2.04787 0.00000 -0.00001 0.00001 0.00000 2.04787 R28 2.04331 0.00000 0.00003 0.00001 0.00004 2.04335 R29 1.82286 -0.00004 -0.00014 0.00003 -0.00011 1.82275 A1 1.94363 -0.00015 -0.00083 -0.00007 -0.00089 1.94274 A2 1.97541 0.00002 -0.00077 0.00038 -0.00040 1.97502 A3 1.81877 0.00003 0.00036 -0.00019 0.00017 1.81895 A4 1.91642 0.00006 0.00029 0.00006 0.00036 1.91678 A5 1.88774 0.00005 0.00086 -0.00019 0.00067 1.88841 A6 1.91782 -0.00002 0.00017 -0.00003 0.00014 1.91796 A7 2.12240 -0.00013 -0.00069 0.00031 -0.00037 2.12203 A8 2.04864 0.00007 0.00037 -0.00012 0.00026 2.04890 A9 2.11214 0.00005 0.00031 -0.00020 0.00011 2.11226 A10 2.14764 -0.00008 -0.00051 0.00026 -0.00025 2.14739 A11 2.05723 0.00005 0.00035 -0.00021 0.00014 2.05737 A12 2.07800 0.00003 0.00016 -0.00005 0.00011 2.07811 A13 2.09840 -0.00001 -0.00002 -0.00001 -0.00004 2.09836 A14 2.09978 -0.00000 0.00003 0.00002 0.00005 2.09983 A15 2.08500 0.00001 -0.00001 -0.00001 -0.00002 2.08498 A16 2.09813 -0.00001 -0.00009 0.00004 -0.00004 2.09808 A17 2.08937 0.00001 0.00008 -0.00004 0.00004 2.08942 A18 2.09568 0.00000 0.00000 -0.00000 0.00000 2.09568 A19 2.09397 0.00001 0.00007 -0.00002 0.00005 2.09402 A20 2.09455 -0.00000 -0.00003 0.00003 -0.00000 2.09455 A21 2.09466 -0.00001 -0.00003 -0.00001 -0.00004 2.09462 A22 2.09295 -0.00000 0.00002 -0.00002 -0.00000 2.09294 A23 2.09643 -0.00001 -0.00005 0.00001 -0.00004 2.09639 A24 2.09381 0.00001 0.00003 0.00001 0.00004 2.09385 A25 2.10482 -0.00002 -0.00014 0.00006 -0.00008 2.10474 A26 2.07410 0.00001 0.00008 -0.00005 0.00003 2.07414 A27 2.10426 0.00001 0.00006 -0.00001 0.00005 2.10430 A28 2.08766 -0.00001 -0.00023 0.00014 -0.00010 2.08756 A29 2.11746 0.00001 0.00028 -0.00017 0.00011 2.11757 A30 2.07776 -0.00000 -0.00002 0.00001 -0.00001 2.07775 A31 2.10375 -0.00001 0.00003 -0.00004 -0.00001 2.10374 A32 2.09261 -0.00002 -0.00018 0.00001 -0.00017 2.09244 A33 2.08681 0.00002 0.00015 0.00003 0.00018 2.08700 A34 2.09801 0.00001 -0.00003 0.00003 0.00000 2.09801 A35 2.08825 -0.00000 -0.00002 0.00001 -0.00002 2.08823 A36 2.09692 -0.00000 0.00005 -0.00004 0.00001 2.09694 A37 2.08535 0.00000 0.00000 0.00001 0.00001 2.08536 A38 2.09835 0.00000 0.00008 -0.00003 0.00006 2.09840 A39 2.09948 -0.00001 -0.00008 0.00002 -0.00007 2.09941 A40 2.10124 -0.00000 0.00002 -0.00002 -0.00001 2.10123 A41 2.09595 -0.00000 -0.00004 0.00000 -0.00004 2.09591 A42 2.08600 0.00001 0.00003 0.00002 0.00005 2.08605 A43 2.10024 0.00000 0.00001 0.00001 0.00002 2.10026 A44 2.08886 -0.00002 -0.00011 -0.00003 -0.00014 2.08872 A45 2.09406 0.00002 0.00010 0.00003 0.00012 2.09419 A46 1.89543 -0.00005 -0.00073 0.00025 -0.00048 1.89495 D1 -1.43017 0.00003 -0.00064 0.00043 -0.00021 -1.43038 D2 1.71185 -0.00001 -0.00105 0.00010 -0.00096 1.71090 D3 0.73892 0.00001 -0.00149 0.00075 -0.00074 0.73817 D4 -2.40225 -0.00003 -0.00190 0.00042 -0.00149 -2.40373 D5 2.82189 0.00002 -0.00146 0.00079 -0.00067 2.82122 D6 -0.31927 -0.00002 -0.00187 0.00046 -0.00142 -0.32069 D7 -0.92426 -0.00001 -0.00155 -0.00011 -0.00166 -0.92593 D8 2.24409 -0.00001 -0.00221 0.00051 -0.00170 2.24239 D9 -3.12626 0.00002 -0.00016 -0.00060 -0.00076 -3.12702 D10 0.04210 0.00002 -0.00082 0.00002 -0.00080 0.04130 D11 1.06423 -0.00002 -0.00106 -0.00048 -0.00155 1.06268 D12 -2.05060 -0.00002 -0.00172 0.00013 -0.00158 -2.05218 D13 1.18262 0.00009 0.01027 0.00047 0.01075 1.19336 D14 -2.91672 -0.00004 0.00883 0.00072 0.00955 -2.90717 D15 -0.84245 0.00005 0.01018 0.00050 0.01068 -0.83177 D16 0.25144 -0.00003 0.00195 -0.00089 0.00107 0.25250 D17 -2.91724 -0.00002 0.00202 -0.00079 0.00123 -2.91600 D18 -2.89060 0.00002 0.00238 -0.00054 0.00184 -2.88876 D19 0.22391 0.00003 0.00245 -0.00044 0.00200 0.22591 D20 3.10543 0.00000 -0.00032 0.00022 -0.00010 3.10534 D21 -0.03224 0.00000 -0.00016 0.00019 0.00003 -0.03221 D22 -0.00877 -0.00000 -0.00038 0.00012 -0.00026 -0.00904 D23 3.13674 -0.00000 -0.00022 0.00009 -0.00014 3.13661 D24 -3.11920 -0.00000 0.00010 -0.00017 -0.00007 -3.11927 D25 0.02550 -0.00000 0.00005 -0.00009 -0.00004 0.02545 D26 -0.00358 0.00000 0.00015 -0.00006 0.00008 -0.00350 D27 3.14112 0.00000 0.00010 0.00001 0.00011 3.14123 D28 0.01420 0.00000 0.00037 -0.00014 0.00023 0.01442 D29 -3.13117 0.00000 0.00028 -0.00008 0.00020 -3.13097 D30 -3.13129 0.00000 0.00021 -0.00011 0.00010 -3.13119 D31 0.00653 0.00000 0.00012 -0.00005 0.00007 0.00660 D32 -0.00723 0.00000 -0.00011 0.00011 -0.00001 -0.00723 D33 3.13342 -0.00000 -0.00013 0.00003 -0.00010 3.13332 D34 3.13815 0.00000 -0.00002 0.00005 0.00002 3.13818 D35 -0.00439 -0.00000 -0.00004 -0.00003 -0.00007 -0.00445 D36 -0.00511 -0.00000 -0.00012 -0.00005 -0.00017 -0.00528 D37 3.13857 -0.00000 -0.00016 -0.00002 -0.00017 3.13840 D38 3.13743 -0.00000 -0.00010 0.00002 -0.00008 3.13735 D39 -0.00208 -0.00000 -0.00014 0.00005 -0.00008 -0.00216 D40 0.01051 0.00000 0.00010 0.00003 0.00013 0.01064 D41 -3.13425 0.00000 0.00016 -0.00005 0.00011 -3.13414 D42 -3.13317 0.00000 0.00014 -0.00000 0.00013 -3.13303 D43 0.00527 0.00000 0.00019 -0.00008 0.00011 0.00537 D44 -3.12036 -0.00000 -0.00061 0.00015 -0.00046 -3.12081 D45 0.01759 0.00000 -0.00052 0.00032 -0.00019 0.01739 D46 -0.00492 -0.00001 0.00003 -0.00045 -0.00042 -0.00534 D47 3.13302 -0.00000 0.00013 -0.00028 -0.00016 3.13287 D48 3.11910 0.00001 0.00074 -0.00017 0.00058 3.11968 D49 -0.01588 0.00000 0.00082 -0.00016 0.00066 -0.01521 D50 0.00412 0.00001 0.00010 0.00044 0.00054 0.00467 D51 -3.13085 0.00001 0.00017 0.00045 0.00063 -3.13022 D52 0.00167 0.00000 -0.00016 0.00016 0.00000 0.00167 D53 3.14106 0.00000 -0.00004 0.00007 0.00003 3.14109 D54 -3.13628 -0.00000 -0.00026 -0.00000 -0.00026 -3.13654 D55 0.00310 -0.00000 -0.00013 -0.00010 -0.00023 0.00287 D56 0.00241 0.00000 0.00016 0.00013 0.00029 0.00270 D57 3.14113 0.00000 0.00024 -0.00007 0.00017 3.14130 D58 -3.13696 0.00000 0.00003 0.00023 0.00026 -3.13670 D59 0.00176 0.00000 0.00011 0.00002 0.00014 0.00190 D60 -0.00320 -0.00000 -0.00002 -0.00014 -0.00017 -0.00336 D61 3.13657 -0.00000 -0.00013 -0.00013 -0.00026 3.13631 D62 3.14126 -0.00000 -0.00011 0.00006 -0.00004 3.14122 D63 -0.00216 -0.00000 -0.00021 0.00007 -0.00014 -0.00229 D64 -0.00009 -0.00000 -0.00010 -0.00015 -0.00026 -0.00034 D65 3.13487 -0.00000 -0.00018 -0.00016 -0.00034 3.13452 D66 -3.13986 -0.00000 -0.00000 -0.00016 -0.00016 -3.14003 D67 -0.00491 -0.00000 -0.00008 -0.00017 -0.00025 -0.00516 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011104 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-5.770039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109418 -0.044213 -0.082301 2 6 0 0.019077 -0.063694 1.462598 3 6 0 1.239597 -0.013841 2.316610 4 6 0 2.500927 0.344795 1.825379 5 6 0 3.592337 0.413720 2.683349 6 6 0 3.442229 0.110014 4.033347 7 6 0 2.192129 -0.256356 4.530177 8 6 0 1.098796 -0.311430 3.679191 9 1 0 0.122322 -0.587819 4.054927 10 1 0 2.073428 -0.496039 5.579826 11 1 0 4.296819 0.157376 4.697712 12 1 0 4.562132 0.701594 2.296351 13 1 0 2.633102 0.573519 0.778822 14 8 0 -1.094401 -0.121361 1.959370 15 6 0 0.272744 1.374991 -0.609213 16 6 0 -0.633760 2.364950 -0.219424 17 6 0 -0.517407 3.661042 -0.708069 18 6 0 0.505909 3.986268 -1.595348 19 6 0 1.407258 3.003780 -1.990332 20 6 0 1.292690 1.704292 -1.500990 21 1 0 1.993207 0.943861 -1.817555 22 1 0 2.204168 3.244837 -2.684020 23 1 0 0.596773 4.996265 -1.976633 24 1 0 -1.228370 4.417063 -0.396694 25 1 0 -1.436613 2.122067 0.466737 26 8 0 1.147872 -0.870114 -0.592017 27 1 0 0.915855 -1.791856 -0.427892 28 1 0 -0.863155 -0.421915 -0.413256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547661 0.000000 3 C 2.651980 1.490467 0.000000 4 C 3.083810 2.541270 1.400315 0.000000 5 C 4.470933 3.806093 2.419234 1.389978 0.000000 6 C 5.298110 4.284495 2.795373 2.411700 1.391857 7 C 5.065338 3.764215 2.421985 2.787952 2.412542 8 C 3.898602 2.477993 1.401789 2.415207 2.781239 9 H 4.172808 2.646797 2.144644 3.390931 3.863329 10 H 6.010088 4.621563 3.402406 3.871128 3.394750 11 H 6.357947 5.367860 3.878862 3.392736 2.149342 12 H 5.103026 4.681897 3.398749 2.144222 1.083116 13 H 2.737171 2.776098 2.156766 1.079382 2.138432 14 O 2.371402 1.220630 2.363625 3.627897 4.772417 15 C 1.522647 2.535067 3.379956 3.457360 4.773332 16 C 2.524913 3.025509 3.949631 4.253059 5.485735 17 C 3.809647 4.344337 5.073511 5.150358 6.239936 18 C 4.323343 5.098062 5.642924 5.379758 6.371529 19 C 3.822987 4.822776 5.261549 4.777652 5.772891 20 C 2.543635 3.678413 4.186750 3.791147 4.945972 21 H 2.745188 3.958758 4.310040 3.726610 4.805871 22 H 4.687725 5.737198 6.046129 5.369635 6.225020 23 H 5.406702 6.145342 6.629203 6.302164 7.189475 24 H 4.668137 5.009019 5.752025 5.952195 6.982309 25 H 2.717429 2.808615 3.891816 4.528666 5.755185 26 O 1.421377 2.479100 3.033435 3.024990 4.283884 27 H 1.955513 2.713800 3.286097 3.486396 4.659178 28 H 1.094572 2.103684 3.469908 4.112952 5.489868 6 7 8 9 10 6 C 0.000000 7 C 1.394208 0.000000 8 C 2.407223 1.386575 0.000000 9 H 3.392524 2.149379 1.082159 0.000000 10 H 2.152327 1.083190 2.143922 2.478014 0.000000 11 H 1.083490 2.151503 3.388882 4.288929 2.479626 12 H 2.149722 3.394785 3.864345 4.946422 4.290592 13 H 3.385477 3.867275 3.398437 4.287842 4.950437 14 O 4.993588 4.174752 2.793568 2.467663 4.825270 15 C 5.761872 5.723519 4.681537 5.062554 6.711738 16 C 6.307495 6.116831 5.036265 5.249818 7.010380 17 C 7.125274 7.080029 6.135201 6.414687 7.970657 18 C 7.438382 7.639716 6.829530 7.279768 8.604145 19 C 6.985677 7.332227 6.574896 7.148132 8.366588 20 C 6.147449 6.405319 5.561925 6.123050 7.455801 21 H 6.085065 6.463265 5.708760 6.350771 7.536643 22 H 7.515512 8.018924 7.372878 8.027250 9.072066 23 H 8.251783 8.513153 7.772516 8.233275 9.457589 24 H 7.745349 7.603599 6.662371 6.833019 8.411851 25 H 6.369628 5.944427 4.761309 4.759083 6.731905 26 O 5.255352 5.263464 4.307872 4.767131 6.252059 27 H 5.468302 5.345005 4.369583 4.709040 6.253942 28 H 6.212210 5.813751 4.539778 4.578575 6.674283 11 12 13 14 15 11 H 0.000000 12 H 2.476510 0.000000 13 H 4.277714 2.457734 0.000000 14 O 6.053220 5.726008 3.971250 0.000000 15 C 6.770467 5.224425 2.853119 3.271967 0.000000 16 C 7.304946 6.007760 3.857215 3.337825 1.397750 17 C 8.042072 6.602014 4.655034 4.664195 2.420772 18 C 8.284565 6.510557 4.669956 5.663005 2.800999 19 C 7.821861 5.799046 3.882920 5.623606 2.418173 20 C 7.059862 5.110230 2.876264 4.583153 1.394272 21 H 6.955135 4.856160 2.699591 4.993313 2.146149 22 H 8.270524 6.068951 4.394450 6.616110 3.395813 23 H 9.036154 7.240626 5.594627 6.674000 3.884386 24 H 8.638612 7.388309 5.573655 5.115298 3.398927 25 H 7.391441 6.430410 4.365544 2.716252 2.153530 26 O 6.241222 4.740265 2.483785 3.478217 2.409698 27 H 6.442224 5.189810 3.162293 3.539872 3.236571 28 H 7.285802 6.167494 3.825670 2.402740 2.134839 16 17 18 19 20 16 C 0.000000 17 C 1.390023 0.000000 18 C 2.412609 1.392915 0.000000 19 C 2.776684 2.404273 1.390585 0.000000 20 C 2.406261 2.781015 2.415646 1.393287 0.000000 21 H 3.387399 3.862281 3.393770 2.148593 1.081292 22 H 3.860346 3.388891 2.149189 1.083687 2.145608 23 H 3.394969 2.152550 1.083388 2.151064 3.398180 24 H 2.143864 1.083508 2.151762 3.388744 3.864497 25 H 1.083689 2.143258 3.391288 3.860338 3.390513 26 O 3.711965 4.828871 5.000324 4.126696 2.734003 27 H 4.441149 5.645072 5.909123 5.067624 3.676492 28 H 2.803000 4.108162 4.764846 4.401969 3.217388 21 22 23 24 25 21 H 0.000000 22 H 2.467743 0.000000 23 H 4.289209 2.480246 0.000000 24 H 4.945759 4.288157 2.482504 0.000000 25 H 4.286003 4.944003 4.285526 2.460871 0.000000 26 O 2.346708 4.735511 6.052709 5.799907 4.093125 27 H 3.252076 5.667287 6.969864 6.568816 4.653306 28 H 3.463554 5.292439 5.825137 4.852769 2.752287 26 27 28 26 O 0.000000 27 H 0.964560 0.000000 28 H 2.068107 2.245401 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 0.632997 -1.184794 1.002898 2 6 0 -0.601062 -1.384031 0.090398 3 6 0 -1.653836 -0.336866 -0.038453 4 6 0 -1.476280 0.981898 0.397687 5 6 0 -2.482166 1.922565 0.209602 6 6 0 -3.679397 1.555714 -0.398117 7 6 0 -3.868846 0.243047 -0.828038 8 6 0 -2.861191 -0.693574 -0.654947 9 1 0 -2.994335 -1.713620 -0.990876 10 1 0 -4.800836 -0.045558 -1.298572 11 1 0 -4.464246 2.289817 -0.536157 12 1 0 -2.332124 2.942660 0.541317 13 1 0 -0.556446 1.277317 0.879038 14 8 0 -0.681386 -2.435782 -0.523854 15 6 0 1.708293 -0.361114 0.307382 16 6 0 2.165808 -0.748085 -0.955407 17 6 0 3.164199 -0.024503 -1.597130 18 6 0 3.721516 1.095710 -0.984977 19 6 0 3.273521 1.481841 0.273566 20 6 0 2.272328 0.758263 0.918001 21 1 0 1.933479 1.060462 1.899352 22 1 0 3.703716 2.348888 0.760944 23 1 0 4.499872 1.659780 -1.484693 24 1 0 3.508377 -0.337615 -2.575646 25 1 0 1.742689 -1.620706 -1.439024 26 8 0 0.312007 -0.597838 2.256995 27 1 0 -0.202240 -1.232119 2.770430 28 1 0 1.021829 -2.196760 1.153968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9432199 0.3410885 0.3161330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7780493041 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000028 0.000067 -0.000063 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 540 488. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 8.92D-15 for 2058 2037. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815456 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000081474 -0.000096263 -0.000049421 2 6 -0.000007240 -0.000027620 0.000027208 3 6 -0.000012488 0.000022670 -0.000014792 4 6 0.000014695 -0.000000045 -0.000002982 5 6 -0.000001988 -0.000003744 0.000003933 6 6 0.000006320 0.000001672 -0.000006800 7 6 -0.000006828 -0.000002367 0.000000109 8 6 0.000009752 0.000004877 0.000008229 9 1 0.000000279 0.000001461 -0.000002011 10 1 0.000004004 0.000002712 0.000000310 11 1 0.000001478 0.000000114 -0.000000549 12 1 0.000001455 -0.000001399 -0.000001718 13 1 -0.000001062 0.000000288 0.000012156 14 8 0.000002393 0.000014447 -0.000004536 15 6 -0.000017464 0.000052095 0.000002467 16 6 -0.000005520 0.000030199 0.000001050 17 6 -0.000005545 -0.000021888 0.000012734 18 6 0.000014483 -0.000007607 -0.000016523 19 6 -0.000006948 0.000020887 -0.000000100 20 6 -0.000001249 -0.000017365 -0.000000105 21 1 -0.000007861 0.000000781 0.000001565 22 1 -0.000001266 -0.000000561 -0.000001517 23 1 -0.000001910 0.000000523 0.000002328 24 1 0.000000241 0.000003408 -0.000002091 25 1 0.000002323 -0.000000781 0.000000970 26 8 -0.000057491 0.000026353 0.000039665 27 1 -0.000001496 -0.000004915 -0.000015106 28 1 -0.000002543 0.000002067 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096263 RMS 0.000020042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062289 RMS 0.000010760 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.32D-07 DEPred=-5.77D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.88D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00130 0.00265 0.00584 0.01273 0.01562 Eigenvalues --- 0.01851 0.02078 0.02147 0.02149 0.02168 Eigenvalues --- 0.02175 0.02179 0.02182 0.02191 0.02195 Eigenvalues --- 0.02199 0.02201 0.02206 0.02211 0.02213 Eigenvalues --- 0.02226 0.02255 0.04175 0.06616 0.06663 Eigenvalues --- 0.08245 0.15781 0.15935 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16040 0.16268 0.17810 0.20285 0.21988 Eigenvalues --- 0.22005 0.22011 0.22043 0.23558 0.23823 Eigenvalues --- 0.24332 0.25064 0.26640 0.27754 0.31536 Eigenvalues --- 0.33902 0.34314 0.35530 0.35554 0.35571 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35737 Eigenvalues --- 0.35806 0.36026 0.40877 0.42218 0.42393 Eigenvalues --- 0.42458 0.43061 0.45449 0.46245 0.46346 Eigenvalues --- 0.46735 0.46901 0.46975 0.47171 0.47694 Eigenvalues --- 0.49921 0.54750 0.95171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.40826552D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40864 -0.58790 0.06964 0.24526 -0.13563 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146613 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92465 0.00002 -0.00004 0.00007 0.00003 2.92468 R2 2.87738 0.00006 0.00005 0.00011 0.00016 2.87754 R3 2.68601 -0.00006 -0.00001 -0.00012 -0.00012 2.68589 R4 2.06844 -0.00000 -0.00002 0.00001 -0.00001 2.06843 R5 2.81657 0.00000 -0.00007 0.00005 -0.00002 2.81656 R6 2.30666 -0.00001 -0.00001 0.00000 -0.00001 2.30665 R7 2.64621 0.00001 -0.00001 0.00002 0.00001 2.64622 R8 2.64900 0.00000 -0.00003 0.00002 -0.00001 2.64899 R9 2.62668 0.00000 -0.00001 0.00001 -0.00000 2.62668 R10 2.03974 -0.00001 0.00003 -0.00004 -0.00001 2.03973 R11 2.63023 -0.00001 0.00001 -0.00002 -0.00001 2.63022 R12 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R13 2.63467 0.00000 -0.00000 -0.00000 -0.00000 2.63467 R14 2.04750 0.00000 0.00000 -0.00000 0.00000 2.04750 R15 2.62025 -0.00000 0.00000 -0.00000 0.00000 2.62025 R16 2.04693 -0.00000 -0.00000 0.00000 0.00000 2.04693 R17 2.04498 -0.00000 0.00001 -0.00001 0.00000 2.04499 R18 2.64136 0.00001 0.00002 0.00001 0.00003 2.64139 R19 2.63479 -0.00000 -0.00000 -0.00001 -0.00001 2.63478 R20 2.62676 -0.00001 -0.00002 -0.00001 -0.00003 2.62673 R21 2.04788 -0.00000 -0.00000 -0.00000 -0.00001 2.04787 R22 2.63223 0.00001 0.00001 0.00001 0.00002 2.63225 R23 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62783 -0.00001 -0.00001 -0.00002 -0.00003 2.62780 R25 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R26 2.63293 0.00001 0.00001 0.00001 0.00003 2.63296 R27 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 R28 2.04335 -0.00001 0.00000 -0.00001 -0.00001 2.04334 R29 1.82275 0.00000 -0.00002 0.00001 -0.00001 1.82275 A1 1.94274 -0.00004 -0.00004 -0.00008 -0.00012 1.94262 A2 1.97502 0.00002 -0.00023 0.00014 -0.00009 1.97493 A3 1.81895 0.00000 0.00004 -0.00002 0.00002 1.81897 A4 1.91678 0.00002 0.00010 0.00008 0.00018 1.91696 A5 1.88841 -0.00000 0.00008 -0.00011 -0.00003 1.88838 A6 1.91796 -0.00001 0.00006 -0.00003 0.00003 1.91799 A7 2.12203 0.00003 -0.00022 0.00013 -0.00008 2.12195 A8 2.04890 -0.00002 0.00016 -0.00011 0.00005 2.04895 A9 2.11226 -0.00001 0.00006 -0.00002 0.00003 2.11229 A10 2.14739 0.00003 -0.00009 0.00010 0.00001 2.14740 A11 2.05737 -0.00002 0.00005 -0.00004 0.00001 2.05738 A12 2.07811 -0.00001 0.00004 -0.00006 -0.00001 2.07810 A13 2.09836 0.00000 -0.00002 0.00003 0.00000 2.09837 A14 2.09983 0.00000 0.00002 -0.00001 0.00001 2.09985 A15 2.08498 -0.00000 0.00001 -0.00002 -0.00001 2.08497 A16 2.09808 0.00000 -0.00001 0.00001 0.00000 2.09809 A17 2.08942 -0.00000 0.00000 0.00000 0.00000 2.08942 A18 2.09568 -0.00000 0.00000 -0.00001 -0.00001 2.09567 A19 2.09402 -0.00000 0.00001 -0.00001 -0.00000 2.09402 A20 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A21 2.09462 -0.00000 -0.00001 0.00001 -0.00000 2.09462 A22 2.09294 -0.00000 -0.00001 -0.00000 -0.00001 2.09294 A23 2.09639 -0.00000 0.00000 -0.00001 -0.00001 2.09637 A24 2.09385 0.00000 0.00001 0.00001 0.00002 2.09387 A25 2.10474 0.00001 -0.00002 0.00004 0.00002 2.10476 A26 2.07414 -0.00001 0.00001 -0.00004 -0.00002 2.07411 A27 2.10430 -0.00000 0.00001 -0.00000 0.00001 2.10431 A28 2.08756 0.00002 0.00005 0.00007 0.00013 2.08768 A29 2.11757 -0.00001 -0.00007 -0.00007 -0.00013 2.11744 A30 2.07775 -0.00000 0.00001 -0.00001 0.00000 2.07776 A31 2.10374 -0.00000 -0.00002 -0.00000 -0.00002 2.10372 A32 2.09244 -0.00000 0.00000 0.00001 0.00001 2.09245 A33 2.08700 0.00000 0.00002 -0.00001 0.00001 2.08701 A34 2.09801 0.00000 0.00002 0.00001 0.00002 2.09804 A35 2.08823 0.00000 -0.00001 0.00002 0.00001 2.08824 A36 2.09694 -0.00001 -0.00000 -0.00003 -0.00003 2.09691 A37 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A38 2.09840 -0.00000 0.00001 -0.00002 -0.00002 2.09839 A39 2.09941 0.00000 -0.00001 0.00002 0.00002 2.09943 A40 2.10123 -0.00000 -0.00000 -0.00001 -0.00001 2.10122 A41 2.09591 0.00000 -0.00001 0.00001 0.00000 2.09591 A42 2.08605 0.00000 0.00001 -0.00000 0.00001 2.08606 A43 2.10026 0.00000 -0.00000 0.00001 0.00001 2.10027 A44 2.08872 -0.00000 -0.00005 -0.00001 -0.00006 2.08866 A45 2.09419 0.00000 0.00006 -0.00000 0.00005 2.09424 A46 1.89495 0.00002 -0.00007 0.00010 0.00003 1.89498 D1 -1.43038 -0.00001 0.00068 -0.00041 0.00027 -1.43011 D2 1.71090 -0.00002 0.00060 -0.00057 0.00003 1.71092 D3 0.73817 0.00001 0.00060 -0.00026 0.00035 0.73852 D4 -2.40373 -0.00000 0.00052 -0.00042 0.00010 -2.40363 D5 2.82122 0.00001 0.00058 -0.00023 0.00035 2.82156 D6 -0.32069 -0.00000 0.00050 -0.00039 0.00010 -0.32059 D7 -0.92593 0.00002 0.00161 0.00035 0.00196 -0.92397 D8 2.24239 0.00002 0.00174 0.00030 0.00204 2.24443 D9 -3.12702 -0.00000 0.00187 0.00016 0.00203 -3.12499 D10 0.04130 -0.00000 0.00200 0.00011 0.00211 0.04341 D11 1.06268 -0.00000 0.00168 0.00022 0.00191 1.06459 D12 -2.05218 -0.00000 0.00182 0.00017 0.00198 -2.05020 D13 1.19336 0.00002 0.00290 0.00010 0.00300 1.19636 D14 -2.90717 0.00000 0.00275 0.00017 0.00292 -2.90426 D15 -0.83177 0.00001 0.00295 0.00006 0.00301 -0.82876 D16 0.25250 -0.00001 0.00057 -0.00061 -0.00003 0.25247 D17 -2.91600 -0.00001 0.00061 -0.00053 0.00008 -2.91593 D18 -2.88876 0.00000 0.00066 -0.00045 0.00022 -2.88855 D19 0.22591 0.00000 0.00070 -0.00037 0.00033 0.22624 D20 3.10534 0.00000 -0.00004 0.00016 0.00013 3.10546 D21 -0.03221 0.00000 0.00006 0.00011 0.00018 -0.03203 D22 -0.00904 0.00000 -0.00007 0.00009 0.00001 -0.00902 D23 3.13661 0.00000 0.00003 0.00004 0.00006 3.13667 D24 -3.11927 -0.00000 -0.00001 -0.00010 -0.00011 -3.11938 D25 0.02545 -0.00000 0.00000 -0.00008 -0.00008 0.02538 D26 -0.00350 -0.00000 0.00003 -0.00003 -0.00000 -0.00350 D27 3.14123 -0.00000 0.00003 -0.00000 0.00003 3.14126 D28 0.01442 -0.00000 0.00006 -0.00006 -0.00000 0.01442 D29 -3.13097 -0.00000 0.00006 -0.00007 -0.00001 -3.13098 D30 -3.13119 -0.00000 -0.00004 -0.00001 -0.00005 -3.13124 D31 0.00660 -0.00000 -0.00004 -0.00002 -0.00006 0.00655 D32 -0.00723 0.00000 0.00000 -0.00002 -0.00002 -0.00725 D33 3.13332 0.00000 -0.00004 0.00003 -0.00000 3.13332 D34 3.13818 -0.00000 0.00000 -0.00002 -0.00001 3.13816 D35 -0.00445 0.00000 -0.00004 0.00004 0.00000 -0.00445 D36 -0.00528 0.00000 -0.00005 0.00008 0.00003 -0.00525 D37 3.13840 0.00000 -0.00004 0.00005 0.00001 3.13840 D38 3.13735 0.00000 -0.00001 0.00002 0.00001 3.13736 D39 -0.00216 0.00000 0.00000 -0.00001 -0.00001 -0.00217 D40 0.01064 -0.00000 0.00004 -0.00006 -0.00002 0.01062 D41 -3.13414 -0.00000 0.00003 -0.00008 -0.00005 -3.13419 D42 -3.13303 -0.00000 0.00002 -0.00002 0.00000 -3.13303 D43 0.00537 -0.00000 0.00002 -0.00004 -0.00003 0.00534 D44 -3.12081 0.00000 0.00009 0.00006 0.00015 -3.12067 D45 0.01739 0.00000 0.00016 -0.00004 0.00011 0.01750 D46 -0.00534 0.00000 -0.00004 0.00011 0.00007 -0.00527 D47 3.13287 0.00000 0.00003 0.00001 0.00003 3.13290 D48 3.11968 -0.00000 -0.00006 -0.00004 -0.00010 3.11958 D49 -0.01521 0.00000 -0.00007 -0.00007 -0.00013 -0.01534 D50 0.00467 0.00000 0.00007 -0.00009 -0.00002 0.00465 D51 -3.13022 0.00000 0.00006 -0.00012 -0.00006 -3.13028 D52 0.00167 -0.00000 -0.00001 -0.00003 -0.00004 0.00163 D53 3.14109 -0.00000 -0.00001 -0.00002 -0.00003 3.14106 D54 -3.13654 -0.00000 -0.00008 0.00007 -0.00001 -3.13655 D55 0.00287 -0.00000 -0.00008 0.00008 0.00000 0.00287 D56 0.00270 -0.00000 0.00003 -0.00006 -0.00003 0.00267 D57 3.14130 0.00000 0.00001 0.00006 0.00008 3.14138 D58 -3.13670 -0.00000 0.00003 -0.00007 -0.00004 -3.13674 D59 0.00190 0.00000 0.00001 0.00005 0.00007 0.00196 D60 -0.00336 0.00000 -0.00000 0.00008 0.00007 -0.00329 D61 3.13631 0.00000 -0.00002 0.00008 0.00005 3.13636 D62 3.14122 -0.00000 0.00002 -0.00005 -0.00003 3.14119 D63 -0.00229 -0.00000 -0.00000 -0.00005 -0.00005 -0.00234 D64 -0.00034 -0.00000 -0.00005 0.00000 -0.00005 -0.00039 D65 3.13452 -0.00000 -0.00004 0.00003 -0.00001 3.13451 D66 -3.14003 -0.00000 -0.00003 0.00000 -0.00003 -3.14006 D67 -0.00516 -0.00000 -0.00002 0.00003 0.00001 -0.00515 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005409 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-6.834652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109948 -0.044666 -0.082604 2 6 0 0.019100 -0.064232 1.462279 3 6 0 1.239375 -0.013807 2.316591 4 6 0 2.500669 0.345412 1.825683 5 6 0 3.591857 0.414702 2.683903 6 6 0 3.441581 0.110791 4.033834 7 6 0 2.191523 -0.256134 4.530355 8 6 0 1.098407 -0.311583 3.679111 9 1 0 0.121966 -0.588448 4.054581 10 1 0 2.072702 -0.495971 5.579955 11 1 0 4.296005 0.158437 4.698394 12 1 0 4.561622 0.703018 2.297156 13 1 0 2.632986 0.574350 0.779197 14 8 0 -1.094499 -0.122188 1.958735 15 6 0 0.273147 1.374736 -0.609262 16 6 0 -0.632251 2.365092 -0.217854 17 6 0 -0.515971 3.661200 -0.706428 18 6 0 0.506164 3.986097 -1.595206 19 6 0 1.406433 3.003256 -1.991726 20 6 0 1.291914 1.703706 -1.502498 21 1 0 1.991543 0.942951 -1.820228 22 1 0 2.202438 3.244066 -2.686538 23 1 0 0.596979 4.996146 -1.976363 24 1 0 -1.226062 4.417539 -0.393832 25 1 0 -1.434175 2.122485 0.469484 26 8 0 1.148670 -0.870396 -0.591876 27 1 0 0.915464 -1.792277 -0.430273 28 1 0 -0.862454 -0.422484 -0.413917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547676 0.000000 3 C 2.651923 1.490457 0.000000 4 C 3.083710 2.541270 1.400318 0.000000 5 C 4.470825 3.806092 2.419238 1.389977 0.000000 6 C 5.298020 4.284496 2.795382 2.411699 1.391854 7 C 5.065280 3.764218 2.421995 2.787952 2.412538 8 C 3.898563 2.477989 1.401786 2.415197 2.781227 9 H 4.172786 2.646774 2.144627 3.390916 3.863317 10 H 6.010046 4.621573 3.402420 3.871129 3.394742 11 H 6.357851 5.367862 3.878871 3.392736 2.149341 12 H 5.102910 4.681901 3.398756 2.144224 1.083117 13 H 2.737080 2.776110 2.156771 1.079376 2.138417 14 O 2.371448 1.220627 2.363636 3.627890 4.772427 15 C 1.522729 2.535044 3.379684 3.456924 4.772886 16 C 2.525091 3.024685 3.947855 4.250922 5.483366 17 C 3.809774 4.343781 5.072037 5.148413 6.237656 18 C 4.323424 5.098098 5.642604 5.379137 6.370803 19 C 3.823016 4.823310 5.262335 4.778504 5.773924 20 C 2.543609 3.679070 4.187845 3.792471 4.947446 21 H 2.745018 3.959773 4.312124 3.729468 4.809081 22 H 4.687723 5.737986 6.047522 5.371338 6.227152 23 H 5.406784 6.145374 6.628858 6.301501 7.188672 24 H 4.668304 5.008178 5.749922 5.949537 6.979077 25 H 2.717657 2.807023 3.888884 4.525512 5.751624 26 O 1.421313 2.478988 3.033340 3.025009 4.283850 27 H 1.955473 2.715025 3.288333 3.488829 4.661752 28 H 1.094568 2.103709 3.469925 4.112915 5.489832 6 7 8 9 10 6 C 0.000000 7 C 1.394207 0.000000 8 C 2.407217 1.386576 0.000000 9 H 3.392523 2.149386 1.082160 0.000000 10 H 2.152320 1.083190 2.143935 2.478042 0.000000 11 H 1.083490 2.151500 3.388878 4.288932 2.479612 12 H 2.149715 3.394778 3.864333 4.946410 4.290578 13 H 3.385465 3.867270 3.398428 4.287827 4.950432 14 O 4.993630 4.174819 2.793636 2.467743 4.825362 15 C 5.761500 5.723248 4.681332 5.062448 6.711509 16 C 6.305143 6.114737 5.034491 5.248423 7.008355 17 C 7.123041 7.078130 6.133692 6.413554 7.968809 18 C 7.437792 7.639335 6.829291 7.279709 8.603830 19 C 6.986813 7.333316 6.575821 7.148987 8.367727 20 C 6.148936 6.406682 5.563084 6.124041 7.457167 21 H 6.088115 6.465888 5.710891 6.352471 7.539217 22 H 7.517732 8.020914 7.374484 8.028650 9.074118 23 H 8.251117 8.512720 7.772246 8.233202 9.457222 24 H 7.742041 7.600706 6.660077 6.831213 8.408957 25 H 6.365886 5.940891 4.758189 4.756432 6.728403 26 O 5.255222 5.263279 4.307682 4.766883 6.251842 27 H 5.470940 5.347512 4.371837 4.710919 6.256393 28 H 6.212213 5.813800 4.539840 4.578657 6.674357 11 12 13 14 15 11 H 0.000000 12 H 2.476502 0.000000 13 H 4.277701 2.457721 0.000000 14 O 6.053265 5.726011 3.971224 0.000000 15 C 6.770080 5.223935 2.852591 3.271979 0.000000 16 C 7.302501 6.005338 3.855209 3.337331 1.397766 17 C 8.039687 6.599569 4.653134 4.663884 2.420757 18 C 8.283916 6.509672 4.669172 5.663093 2.800997 19 C 7.823064 5.800071 3.883559 5.623984 2.418185 20 C 7.061407 5.111725 2.877507 4.583556 1.394266 21 H 6.958336 4.859602 2.702652 4.993870 2.146104 22 H 8.272929 6.071234 4.395915 6.616647 3.395826 23 H 9.035408 7.239635 5.593810 6.674087 3.884385 24 H 8.635042 7.384875 5.571207 5.114783 3.398925 25 H 7.387565 6.426885 4.362848 2.715106 2.153548 26 O 6.241087 4.740293 2.484014 3.478108 2.409867 27 H 6.444887 5.192286 3.164431 3.540693 3.236446 28 H 7.285801 6.167436 3.825611 2.402811 2.134888 16 17 18 19 20 16 C 0.000000 17 C 1.390008 0.000000 18 C 2.412621 1.392927 0.000000 19 C 2.776707 2.404270 1.390570 0.000000 20 C 2.406273 2.781000 2.415637 1.393302 0.000000 21 H 3.387386 3.862261 3.393777 2.148633 1.081287 22 H 3.860370 3.388892 2.149177 1.083687 2.145627 23 H 3.394967 2.152551 1.083387 2.151060 3.398183 24 H 2.143856 1.083510 2.151755 3.388730 3.864484 25 H 1.083686 2.143248 3.391299 3.860358 3.390524 26 O 3.712136 4.829028 5.000500 4.126887 2.734182 27 H 4.441201 5.644970 5.908824 5.067182 3.676042 28 H 2.803928 4.108782 4.764886 4.401479 3.216674 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289240 2.480248 0.000000 24 H 4.945741 4.288141 2.482472 0.000000 25 H 4.285981 4.944024 4.285520 2.460874 0.000000 26 O 2.346808 4.735697 6.052890 5.800071 4.093276 27 H 3.251368 5.666727 6.969543 6.568812 4.653572 28 H 3.462285 5.291687 5.825181 4.853704 2.753930 26 27 28 26 O 0.000000 27 H 0.964555 0.000000 28 H 2.068070 2.244458 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 0.632935 -1.185751 1.002068 2 6 0 -0.601249 -1.384230 0.089547 3 6 0 -1.653745 -0.336708 -0.038564 4 6 0 -1.475805 0.981744 0.398373 5 6 0 -2.481516 1.922757 0.211089 6 6 0 -3.678954 1.556567 -0.396615 7 6 0 -3.868783 0.244223 -0.827350 8 6 0 -2.861303 -0.692735 -0.655046 9 1 0 -2.994745 -1.712548 -0.991563 10 1 0 -4.800938 -0.043857 -1.297880 11 1 0 -4.463665 2.290934 -0.534027 12 1 0 -2.331182 2.942608 0.543423 13 1 0 -0.555797 1.276675 0.879679 14 8 0 -0.681762 -2.435497 -0.525503 15 6 0 1.708147 -0.361534 0.306877 16 6 0 2.163822 -0.746130 -0.957321 17 6 0 3.162167 -0.022079 -1.598553 18 6 0 3.721261 1.096255 -0.984560 19 6 0 3.275053 1.480050 0.275315 20 6 0 2.273926 0.755962 0.919311 21 1 0 1.936434 1.056273 1.901703 22 1 0 3.706600 2.345637 0.764093 23 1 0 4.499539 1.660710 -1.483962 24 1 0 3.504943 -0.333328 -2.578157 25 1 0 1.739315 -1.617266 -1.442391 26 8 0 0.311994 -0.599852 2.256600 27 1 0 -0.199895 -1.235553 2.770623 28 1 0 1.021796 -2.197832 1.152265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9431232 0.3411015 0.3161820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7868797690 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000506 -0.000093 0.000082 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1249 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 2109 2089. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815703 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000043356 -0.000050174 -0.000011544 2 6 -0.000003731 -0.000006334 0.000007062 3 6 -0.000002915 0.000008323 -0.000008037 4 6 0.000008678 -0.000000194 0.000001594 5 6 -0.000000642 -0.000002231 0.000001036 6 6 0.000004536 0.000002508 -0.000002901 7 6 -0.000004939 -0.000002266 -0.000000861 8 6 0.000005702 0.000003803 0.000008257 9 1 0.000000523 0.000001578 0.000000176 10 1 0.000002171 0.000002404 -0.000000142 11 1 0.000001852 -0.000000070 -0.000000966 12 1 0.000000620 -0.000001015 -0.000002523 13 1 -0.000000269 -0.000000274 0.000003152 14 8 -0.000000490 0.000001884 0.000001031 15 6 -0.000009950 0.000026051 0.000004581 16 6 -0.000001380 0.000008100 -0.000001748 17 6 -0.000003591 -0.000008039 0.000003167 18 6 0.000007738 -0.000002004 -0.000003995 19 6 -0.000003658 0.000006986 -0.000002199 20 6 -0.000003443 -0.000009575 -0.000001008 21 1 -0.000002617 0.000000957 0.000001111 22 1 -0.000001097 -0.000001656 -0.000001467 23 1 -0.000002494 -0.000000235 0.000000027 24 1 0.000000475 0.000001881 -0.000000543 25 1 0.000001489 0.000001945 -0.000000008 26 8 -0.000032552 0.000018748 0.000008653 27 1 0.000000428 -0.000002745 -0.000004406 28 1 -0.000003799 0.000001646 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050174 RMS 0.000009672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032380 RMS 0.000005745 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 6 7 8 9 10 11 12 13 14 DE= -2.46D-07 DEPred=-6.83D-08 R= 3.61D+00 Trust test= 3.61D+00 RLast= 7.18D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00253 0.00544 0.01118 0.01552 Eigenvalues --- 0.01790 0.02075 0.02148 0.02150 0.02168 Eigenvalues --- 0.02174 0.02180 0.02181 0.02191 0.02193 Eigenvalues --- 0.02199 0.02202 0.02208 0.02209 0.02216 Eigenvalues --- 0.02224 0.02260 0.04048 0.06489 0.06687 Eigenvalues --- 0.08274 0.15346 0.15931 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16041 0.16210 0.17083 0.20566 0.21982 Eigenvalues --- 0.22005 0.22012 0.22043 0.23555 0.23835 Eigenvalues --- 0.24290 0.25095 0.26547 0.27726 0.31760 Eigenvalues --- 0.33257 0.34298 0.35538 0.35553 0.35573 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35741 Eigenvalues --- 0.35895 0.36107 0.39911 0.41157 0.42314 Eigenvalues --- 0.42394 0.43092 0.45368 0.46251 0.46367 Eigenvalues --- 0.46761 0.46900 0.46908 0.47174 0.47582 Eigenvalues --- 0.48329 0.54717 0.95164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.50961565D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26452 -0.11839 -0.25232 0.02759 0.07860 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062792 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92468 0.00001 0.00008 -0.00003 0.00005 2.92474 R2 2.87754 0.00003 0.00012 -0.00001 0.00011 2.87765 R3 2.68589 -0.00003 -0.00014 0.00001 -0.00013 2.68576 R4 2.06843 0.00000 -0.00003 0.00002 -0.00000 2.06843 R5 2.81656 0.00001 -0.00006 0.00005 -0.00000 2.81655 R6 2.30665 0.00000 -0.00000 0.00000 0.00000 2.30665 R7 2.64622 0.00000 0.00001 0.00000 0.00001 2.64623 R8 2.64899 0.00001 -0.00000 0.00002 0.00001 2.64901 R9 2.62668 0.00000 0.00000 -0.00000 0.00000 2.62668 R10 2.03973 -0.00000 -0.00002 0.00001 -0.00001 2.03971 R11 2.63022 -0.00000 -0.00001 0.00000 -0.00001 2.63022 R12 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04680 R13 2.63467 0.00000 0.00000 0.00000 0.00001 2.63468 R14 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R15 2.62025 -0.00000 -0.00001 -0.00001 -0.00001 2.62024 R16 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R17 2.04499 0.00000 0.00001 -0.00000 0.00000 2.04499 R18 2.64139 0.00000 0.00004 -0.00002 0.00002 2.64141 R19 2.63478 -0.00000 -0.00001 0.00000 -0.00001 2.63477 R20 2.62673 -0.00000 -0.00004 0.00002 -0.00002 2.62671 R21 2.04787 -0.00000 -0.00001 -0.00000 -0.00001 2.04786 R22 2.63225 0.00000 0.00002 -0.00001 0.00002 2.63227 R23 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62780 -0.00001 -0.00003 0.00001 -0.00002 2.62778 R25 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R26 2.63296 0.00000 0.00002 -0.00000 0.00002 2.63297 R27 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 R28 2.04334 -0.00000 -0.00000 -0.00000 -0.00001 2.04333 R29 1.82275 0.00000 -0.00002 0.00001 -0.00001 1.82274 A1 1.94262 -0.00001 -0.00035 0.00017 -0.00017 1.94245 A2 1.97493 0.00002 0.00010 0.00006 0.00015 1.97508 A3 1.81897 -0.00000 0.00002 -0.00006 -0.00004 1.81893 A4 1.91696 -0.00000 0.00011 -0.00007 0.00004 1.91700 A5 1.88838 -0.00000 0.00007 -0.00010 -0.00003 1.88836 A6 1.91799 -0.00000 0.00004 -0.00000 0.00004 1.91803 A7 2.12195 0.00002 -0.00005 0.00011 0.00006 2.12200 A8 2.04895 -0.00001 0.00002 -0.00006 -0.00004 2.04891 A9 2.11229 -0.00001 0.00003 -0.00004 -0.00001 2.11228 A10 2.14740 0.00002 -0.00001 0.00006 0.00006 2.14745 A11 2.05738 -0.00001 0.00000 -0.00004 -0.00004 2.05735 A12 2.07810 -0.00001 0.00001 -0.00002 -0.00002 2.07808 A13 2.09837 0.00000 -0.00001 0.00001 0.00000 2.09837 A14 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09984 A15 2.08497 -0.00000 0.00000 -0.00001 -0.00000 2.08497 A16 2.09809 0.00000 -0.00000 0.00001 0.00001 2.09809 A17 2.08942 -0.00000 0.00001 -0.00001 -0.00001 2.08941 A18 2.09567 -0.00000 -0.00000 0.00000 0.00000 2.09567 A19 2.09402 -0.00000 0.00001 -0.00001 -0.00000 2.09402 A20 2.09455 0.00000 0.00001 0.00000 0.00001 2.09455 A21 2.09462 -0.00000 -0.00002 0.00001 -0.00000 2.09461 A22 2.09294 -0.00000 -0.00001 0.00000 -0.00000 2.09293 A23 2.09637 -0.00000 -0.00002 0.00001 -0.00000 2.09637 A24 2.09387 0.00000 0.00002 -0.00001 0.00001 2.09388 A25 2.10476 0.00000 -0.00000 0.00002 0.00002 2.10477 A26 2.07411 -0.00000 -0.00002 -0.00000 -0.00002 2.07409 A27 2.10431 -0.00000 0.00002 -0.00001 0.00001 2.10432 A28 2.08768 0.00001 0.00003 0.00005 0.00008 2.08776 A29 2.11744 -0.00001 -0.00003 -0.00004 -0.00007 2.11737 A30 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A31 2.10372 -0.00000 -0.00001 0.00000 -0.00001 2.10371 A32 2.09245 0.00000 -0.00004 0.00004 -0.00000 2.09245 A33 2.08701 -0.00000 0.00005 -0.00004 0.00001 2.08702 A34 2.09804 0.00000 0.00002 -0.00000 0.00002 2.09805 A35 2.08824 0.00000 0.00000 0.00001 0.00001 2.08825 A36 2.09691 -0.00000 -0.00002 -0.00001 -0.00003 2.09688 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09839 -0.00000 -0.00000 -0.00001 -0.00002 2.09837 A39 2.09943 0.00000 -0.00000 0.00002 0.00002 2.09945 A40 2.10122 -0.00000 -0.00001 -0.00000 -0.00001 2.10120 A41 2.09591 0.00000 -0.00001 0.00001 0.00001 2.09592 A42 2.08606 0.00000 0.00001 -0.00001 0.00000 2.08606 A43 2.10027 0.00000 0.00001 0.00001 0.00001 2.10028 A44 2.08866 -0.00000 -0.00005 0.00003 -0.00002 2.08864 A45 2.09424 -0.00000 0.00004 -0.00003 0.00001 2.09425 A46 1.89498 0.00001 -0.00003 0.00007 0.00004 1.89502 D1 -1.43011 -0.00000 0.00033 -0.00026 0.00007 -1.43005 D2 1.71092 -0.00001 -0.00018 -0.00003 -0.00021 1.71072 D3 0.73852 0.00000 0.00027 -0.00017 0.00010 0.73862 D4 -2.40363 -0.00000 -0.00023 0.00006 -0.00017 -2.40380 D5 2.82156 0.00001 0.00039 -0.00019 0.00021 2.82177 D6 -0.32059 0.00000 -0.00011 0.00005 -0.00007 -0.32066 D7 -0.92397 0.00001 0.00005 0.00009 0.00014 -0.92383 D8 2.24443 0.00001 0.00015 0.00005 0.00020 2.24463 D9 -3.12499 -0.00001 0.00010 -0.00006 0.00003 -3.12496 D10 0.04341 -0.00000 0.00019 -0.00010 0.00009 0.04350 D11 1.06459 -0.00000 -0.00006 0.00004 -0.00002 1.06457 D12 -2.05020 -0.00000 0.00003 0.00001 0.00004 -2.05016 D13 1.19636 0.00000 0.00089 -0.00004 0.00085 1.19721 D14 -2.90426 0.00000 0.00059 0.00018 0.00077 -2.90349 D15 -0.82876 -0.00000 0.00078 0.00001 0.00078 -0.82798 D16 0.25247 -0.00001 -0.00072 -0.00011 -0.00083 0.25164 D17 -2.91593 -0.00001 -0.00059 -0.00017 -0.00076 -2.91669 D18 -2.88855 -0.00000 -0.00020 -0.00035 -0.00055 -2.88910 D19 0.22624 -0.00000 -0.00007 -0.00041 -0.00048 0.22576 D20 3.10546 0.00000 0.00010 0.00000 0.00010 3.10557 D21 -0.03203 0.00000 0.00010 -0.00003 0.00007 -0.03196 D22 -0.00902 0.00000 -0.00003 0.00006 0.00003 -0.00899 D23 3.13667 0.00000 -0.00003 0.00003 -0.00000 3.13667 D24 -3.11938 -0.00000 -0.00009 0.00002 -0.00006 -3.11945 D25 0.02538 -0.00000 -0.00009 0.00001 -0.00008 0.02530 D26 -0.00350 -0.00000 0.00003 -0.00003 0.00001 -0.00349 D27 3.14126 -0.00000 0.00003 -0.00004 -0.00001 3.14125 D28 0.01442 -0.00000 -0.00000 -0.00004 -0.00004 0.01438 D29 -3.13098 -0.00000 0.00000 -0.00005 -0.00004 -3.13102 D30 -3.13124 -0.00000 -0.00000 -0.00001 -0.00001 -3.13125 D31 0.00655 -0.00000 0.00000 -0.00001 -0.00001 0.00654 D32 -0.00725 0.00000 0.00002 -0.00000 0.00002 -0.00723 D33 3.13332 0.00000 0.00000 0.00001 0.00001 3.13333 D34 3.13816 0.00000 0.00002 0.00000 0.00002 3.13818 D35 -0.00445 0.00000 -0.00000 0.00001 0.00001 -0.00444 D36 -0.00525 0.00000 -0.00002 0.00003 0.00002 -0.00524 D37 3.13840 0.00000 -0.00002 0.00004 0.00002 3.13843 D38 3.13736 0.00000 0.00000 0.00002 0.00003 3.13739 D39 -0.00217 0.00000 0.00000 0.00003 0.00003 -0.00214 D40 0.01062 -0.00000 -0.00001 -0.00002 -0.00003 0.01060 D41 -3.13419 -0.00000 -0.00001 -0.00000 -0.00001 -3.13421 D42 -3.13303 -0.00000 -0.00001 -0.00002 -0.00004 -3.13306 D43 0.00534 -0.00000 -0.00001 -0.00001 -0.00002 0.00532 D44 -3.12067 0.00000 -0.00000 0.00004 0.00003 -3.12063 D45 0.01750 0.00000 0.00007 -0.00002 0.00004 0.01755 D46 -0.00527 -0.00000 -0.00010 0.00007 -0.00003 -0.00530 D47 3.13290 -0.00000 -0.00003 0.00001 -0.00002 3.13289 D48 3.11958 -0.00000 0.00004 -0.00006 -0.00002 3.11956 D49 -0.01534 -0.00000 0.00004 -0.00007 -0.00003 -0.01537 D50 0.00465 0.00000 0.00014 -0.00010 0.00004 0.00469 D51 -3.13028 0.00000 0.00014 -0.00011 0.00003 -3.13025 D52 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00162 D53 3.14106 0.00000 0.00001 -0.00001 -0.00000 3.14105 D54 -3.13655 -0.00000 -0.00007 0.00005 -0.00002 -3.13657 D55 0.00287 0.00000 -0.00006 0.00005 -0.00001 0.00286 D56 0.00267 0.00000 0.00006 -0.00003 0.00003 0.00270 D57 3.14138 -0.00000 0.00006 -0.00004 0.00002 3.14140 D58 -3.13674 0.00000 0.00005 -0.00003 0.00002 -3.13672 D59 0.00196 -0.00000 0.00005 -0.00004 0.00001 0.00197 D60 -0.00329 -0.00000 -0.00002 0.00000 -0.00002 -0.00331 D61 3.13636 -0.00000 -0.00006 0.00003 -0.00002 3.13634 D62 3.14119 0.00000 -0.00002 0.00002 -0.00001 3.14119 D63 -0.00234 0.00000 -0.00006 0.00005 -0.00001 -0.00235 D64 -0.00039 -0.00000 -0.00008 0.00006 -0.00002 -0.00041 D65 3.13451 0.00000 -0.00008 0.00007 -0.00001 3.13450 D66 -3.14006 -0.00000 -0.00005 0.00003 -0.00002 -3.14007 D67 -0.00515 0.00000 -0.00004 0.00004 -0.00000 -0.00516 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-2.242892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110169 -0.044914 -0.082856 2 6 0 0.019286 -0.064541 1.462053 3 6 0 1.239480 -0.013896 2.316464 4 6 0 2.500960 0.344647 1.825530 5 6 0 3.592057 0.414055 2.683859 6 6 0 3.441502 0.110986 4.033943 7 6 0 2.191251 -0.255237 4.530510 8 6 0 1.098245 -0.310840 3.679146 9 1 0 0.121659 -0.587176 4.054632 10 1 0 2.072209 -0.494396 5.580240 11 1 0 4.295850 0.158731 4.698593 12 1 0 4.561971 0.701808 2.297067 13 1 0 2.633497 0.572938 0.778936 14 8 0 -1.094350 -0.122442 1.958435 15 6 0 0.273188 1.374674 -0.609240 16 6 0 -0.632225 2.364933 -0.217596 17 6 0 -0.516041 3.661107 -0.705989 18 6 0 0.506007 3.986195 -1.594812 19 6 0 1.406263 3.003461 -1.991585 20 6 0 1.291832 1.703823 -1.502545 21 1 0 1.991439 0.943133 -1.820468 22 1 0 2.202187 3.244405 -2.686445 23 1 0 0.596733 4.996316 -1.975800 24 1 0 -1.226129 4.417382 -0.393226 25 1 0 -1.434064 2.122184 0.469787 26 8 0 1.148879 -0.870426 -0.592310 27 1 0 0.915461 -1.792392 -0.431511 28 1 0 -0.862237 -0.422720 -0.414163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547705 0.000000 3 C 2.651988 1.490455 0.000000 4 C 3.083760 2.541310 1.400322 0.000000 5 C 4.470895 3.806121 2.419244 1.389978 0.000000 6 C 5.298124 4.284506 2.795395 2.411702 1.391850 7 C 5.065401 3.764203 2.422006 2.787956 2.412536 8 C 3.898675 2.477966 1.401793 2.415194 2.781217 9 H 4.172887 2.646714 2.144621 3.390909 3.863307 10 H 6.010182 4.621550 3.402433 3.871132 3.394737 11 H 6.357960 5.367871 3.878884 3.392740 2.149342 12 H 5.102957 4.681936 3.398758 2.144220 1.083117 13 H 2.737080 2.776171 2.156768 1.079371 2.138413 14 O 2.371444 1.220628 2.363626 3.627959 4.772470 15 C 1.522789 2.534968 3.379585 3.457171 4.773068 16 C 2.525206 3.024572 3.947603 4.251208 5.483513 17 C 3.809859 4.343666 5.071757 5.148766 6.237859 18 C 4.323487 5.098018 5.642410 5.379540 6.371099 19 C 3.823048 4.823273 5.262276 4.778914 5.774295 20 C 2.543605 3.679039 4.187855 3.792813 4.947778 21 H 2.744943 3.959766 4.312257 3.729759 4.809455 22 H 4.687733 5.737963 6.047515 5.371758 6.227582 23 H 5.406846 6.145288 6.628641 6.301922 7.188985 24 H 4.668415 5.008069 5.749597 5.949894 6.979254 25 H 2.717790 2.806882 3.888558 4.525714 5.751670 26 O 1.421244 2.479081 3.033615 3.024975 4.283957 27 H 1.955437 2.715545 3.289286 3.489266 4.662414 28 H 1.094566 2.103702 3.469967 4.112927 5.489869 6 7 8 9 10 6 C 0.000000 7 C 1.394211 0.000000 8 C 2.407212 1.386570 0.000000 9 H 3.392523 2.149385 1.082160 0.000000 10 H 2.152320 1.083190 2.143935 2.478050 0.000000 11 H 1.083490 2.151501 3.388872 4.288931 2.479608 12 H 2.149712 3.394777 3.864323 4.946401 4.290575 13 H 3.385460 3.867268 3.398422 4.287817 4.950430 14 O 4.993613 4.174731 2.793530 2.467529 4.825237 15 C 5.761447 5.722990 4.681018 5.061968 6.711152 16 C 6.304848 6.114067 5.033774 5.247401 7.007469 17 C 7.122672 7.077295 6.132837 6.412338 7.967679 18 C 7.437557 7.638675 6.828608 7.278713 8.602909 19 C 6.986816 7.333010 6.575458 7.148400 8.367258 20 C 6.149058 6.406608 5.562936 6.123741 7.457010 21 H 6.088455 6.466138 5.711042 6.352537 7.539462 22 H 7.517834 8.020726 7.374226 8.028184 9.073786 23 H 8.250829 8.511955 7.771476 8.232083 9.456146 24 H 7.741553 7.599673 6.659055 6.829757 8.407549 25 H 6.365474 5.940077 4.757329 4.755210 6.727344 26 O 5.255617 5.263866 4.308252 4.767545 6.252544 27 H 5.472112 5.349032 4.373317 4.712552 6.258115 28 H 6.212299 5.813917 4.539954 4.578780 6.674502 11 12 13 14 15 11 H 0.000000 12 H 2.476505 0.000000 13 H 4.277697 2.457711 0.000000 14 O 6.053245 5.726083 3.971349 0.000000 15 C 6.770038 5.224273 2.853221 3.271769 0.000000 16 C 7.302203 6.005763 3.856068 3.337020 1.397774 17 C 8.039306 6.600152 4.654178 4.663565 2.420747 18 C 8.283679 6.510358 4.670248 5.662827 2.801000 19 C 7.823086 5.800744 3.884499 5.623788 2.418198 20 C 7.061554 5.112230 2.878215 4.583393 1.394262 21 H 6.958718 4.860038 2.702996 4.993762 2.146087 22 H 8.273064 6.071966 4.396775 6.616474 3.395837 23 H 9.035111 7.240395 5.594931 6.673804 3.884387 24 H 8.634523 7.385477 5.572290 5.114458 3.398924 25 H 7.387141 6.427196 4.363575 2.714742 2.153551 26 O 6.241494 4.740213 2.483487 3.478198 2.409895 27 H 6.446075 5.192611 3.164114 3.541174 3.236419 28 H 7.285892 6.167444 3.825568 2.402762 2.134917 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.412631 1.392936 0.000000 19 C 2.776723 2.404269 1.390560 0.000000 20 C 2.406274 2.780983 2.415627 1.393310 0.000000 21 H 3.387378 3.862240 3.393767 2.148642 1.081284 22 H 3.860386 3.388895 2.149172 1.083688 2.145637 23 H 3.394967 2.152550 1.083387 2.151061 3.398182 24 H 2.143855 1.083511 2.151749 3.388718 3.864468 25 H 1.083682 2.143245 3.391309 3.860370 3.390520 26 O 3.712182 4.829045 5.000506 4.126890 2.734177 27 H 4.441221 5.644926 5.908721 5.067043 3.675907 28 H 2.804025 4.108851 4.764930 4.401485 3.216640 21 22 23 24 25 21 H 0.000000 22 H 2.467830 0.000000 23 H 4.289246 2.480261 0.000000 24 H 4.945722 4.288132 2.482444 0.000000 25 H 4.285966 4.944037 4.285518 2.460886 0.000000 26 O 2.346759 4.735683 6.052898 5.800104 4.093331 27 H 3.251158 5.666544 6.969432 6.568802 4.653656 28 H 3.462184 5.291670 5.825226 4.853807 2.754068 26 27 28 26 O 0.000000 27 H 0.964553 0.000000 28 H 2.068034 2.244217 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 0.633044 -1.185703 1.002333 2 6 0 -0.601192 -1.384242 0.089845 3 6 0 -1.653693 -0.336747 -0.038410 4 6 0 -1.476186 0.981543 0.399202 5 6 0 -2.481954 1.922480 0.211832 6 6 0 -3.679008 1.556392 -0.396680 7 6 0 -3.868407 0.244215 -0.828121 8 6 0 -2.860884 -0.692665 -0.655691 9 1 0 -2.993985 -1.712350 -0.992733 10 1 0 -4.800258 -0.043780 -1.299303 11 1 0 -4.463763 2.290699 -0.534168 12 1 0 -2.331956 2.942196 0.544733 13 1 0 -0.556484 1.276398 0.881125 14 8 0 -0.681563 -2.435469 -0.525292 15 6 0 1.708121 -0.361471 0.306822 16 6 0 2.163551 -0.746021 -0.957486 17 6 0 3.161758 -0.021935 -1.598873 18 6 0 3.720964 1.096395 -0.984954 19 6 0 3.275026 1.480126 0.275024 20 6 0 2.274037 0.755986 0.919193 21 1 0 1.936747 1.056229 1.901672 22 1 0 3.706669 2.345691 0.763759 23 1 0 4.499127 1.660871 -1.484513 24 1 0 3.504360 -0.333129 -2.578555 25 1 0 1.738948 -1.617134 -1.442503 26 8 0 0.312359 -0.599816 2.256857 27 1 0 -0.198805 -1.235754 2.771304 28 1 0 1.021966 -2.197773 1.152431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9430018 0.3411028 0.3162082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7852333785 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000015 -0.000016 -0.000025 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. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2138 1126. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-14 for 2041 2039. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815726 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000008640 -0.000006244 0.000009574 2 6 0.000000960 0.000005796 -0.000005499 3 6 0.000002341 -0.000001431 -0.000002086 4 6 0.000002810 -0.000000003 0.000002074 5 6 0.000000731 -0.000000577 -0.000000103 6 6 0.000003250 0.000000659 -0.000001079 7 6 -0.000000990 0.000000123 -0.000000734 8 6 0.000002604 0.000002437 0.000005438 9 1 0.000001857 0.000001237 0.000000671 10 1 0.000001643 0.000001696 -0.000000144 11 1 0.000001973 0.000000389 -0.000001329 12 1 0.000000472 -0.000000527 -0.000002113 13 1 -0.000000071 -0.000000629 -0.000001159 14 8 -0.000003406 -0.000004803 0.000000689 15 6 -0.000007854 0.000006173 -0.000001425 16 6 0.000004024 -0.000004712 0.000000428 17 6 -0.000000231 0.000001658 -0.000000945 18 6 -0.000000715 -0.000000051 -0.000000027 19 6 -0.000000980 -0.000000951 -0.000001174 20 6 -0.000001164 -0.000003254 -0.000000436 21 1 -0.000000508 0.000000531 -0.000000419 22 1 -0.000001115 -0.000001900 -0.000001150 23 1 -0.000001816 -0.000000510 -0.000000781 24 1 0.000000073 0.000000482 0.000000482 25 1 -0.000000434 0.000002280 0.000000934 26 8 -0.000008567 0.000003459 0.000000066 27 1 0.000000008 -0.000001960 0.000000292 28 1 -0.000003536 0.000000632 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009574 RMS 0.000002865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009462 RMS 0.000001957 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 6 7 8 9 10 11 12 13 14 15 DE= -2.31D-08 DEPred=-2.24D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.03D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00264 0.00454 0.01034 0.01575 Eigenvalues --- 0.01819 0.02073 0.02148 0.02151 0.02168 Eigenvalues --- 0.02174 0.02180 0.02184 0.02190 0.02192 Eigenvalues --- 0.02200 0.02201 0.02208 0.02209 0.02220 Eigenvalues --- 0.02223 0.02269 0.04180 0.06445 0.06675 Eigenvalues --- 0.08250 0.15811 0.15931 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16035 0.16159 0.18185 0.20610 0.21983 Eigenvalues --- 0.22004 0.22014 0.22038 0.23548 0.23836 Eigenvalues --- 0.24461 0.25146 0.26008 0.27869 0.31649 Eigenvalues --- 0.33364 0.34351 0.35518 0.35553 0.35572 Eigenvalues --- 0.35575 0.35589 0.35612 0.35620 0.35733 Eigenvalues --- 0.35745 0.36138 0.38567 0.41177 0.42305 Eigenvalues --- 0.42399 0.42995 0.44966 0.46247 0.46412 Eigenvalues --- 0.46656 0.46849 0.46925 0.47169 0.47283 Eigenvalues --- 0.47861 0.54640 0.95213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.23251703D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61898 -0.58428 -0.10228 0.06758 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039380 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92474 -0.00000 0.00002 -0.00003 -0.00001 2.92473 R2 2.87765 0.00000 0.00008 -0.00004 0.00004 2.87769 R3 2.68576 -0.00001 -0.00008 0.00004 -0.00005 2.68571 R4 2.06843 0.00000 0.00001 0.00000 0.00001 2.06844 R5 2.81655 0.00001 0.00001 0.00000 0.00002 2.81657 R6 2.30665 0.00000 0.00000 0.00000 0.00000 2.30666 R7 2.64623 0.00000 0.00001 -0.00000 0.00000 2.64623 R8 2.64901 0.00000 0.00001 0.00000 0.00001 2.64902 R9 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R10 2.03971 0.00000 -0.00001 0.00001 0.00000 2.03972 R11 2.63022 -0.00000 -0.00000 0.00000 -0.00000 2.63021 R12 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R13 2.63468 0.00000 0.00001 0.00000 0.00001 2.63468 R14 2.04750 0.00000 0.00000 -0.00000 0.00000 2.04750 R15 2.62024 -0.00000 -0.00001 0.00000 -0.00001 2.62023 R16 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R17 2.04499 -0.00000 -0.00000 -0.00000 -0.00000 2.04498 R18 2.64141 -0.00000 0.00000 -0.00001 -0.00001 2.64140 R19 2.63477 0.00000 -0.00000 0.00001 0.00000 2.63478 R20 2.62671 0.00000 -0.00001 0.00001 0.00000 2.62672 R21 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R22 2.63227 -0.00000 0.00001 -0.00001 0.00000 2.63227 R23 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R24 2.62778 0.00000 -0.00001 0.00001 -0.00000 2.62777 R25 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R26 2.63297 0.00000 0.00001 -0.00001 0.00000 2.63298 R27 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 R28 2.04333 -0.00000 -0.00001 0.00000 -0.00000 2.04333 R29 1.82274 0.00000 0.00000 -0.00000 0.00000 1.82274 A1 1.94245 0.00000 -0.00005 0.00004 -0.00001 1.94244 A2 1.97508 0.00000 0.00012 -0.00005 0.00006 1.97514 A3 1.81893 -0.00000 -0.00004 0.00001 -0.00002 1.81890 A4 1.91700 -0.00000 0.00001 -0.00002 -0.00001 1.91699 A5 1.88836 -0.00000 -0.00006 0.00003 -0.00004 1.88832 A6 1.91803 -0.00000 0.00001 -0.00001 0.00000 1.91803 A7 2.12200 0.00001 0.00006 -0.00002 0.00004 2.12204 A8 2.04891 -0.00001 -0.00004 0.00000 -0.00004 2.04887 A9 2.11228 -0.00000 -0.00001 0.00001 -0.00000 2.11228 A10 2.14745 0.00001 0.00005 -0.00003 0.00003 2.14748 A11 2.05735 -0.00000 -0.00003 0.00002 -0.00001 2.05733 A12 2.07808 -0.00000 -0.00002 0.00001 -0.00001 2.07807 A13 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A14 2.09984 -0.00000 -0.00000 -0.00000 -0.00001 2.09984 A15 2.08497 -0.00000 0.00000 0.00000 0.00000 2.08497 A16 2.09809 0.00000 0.00001 -0.00000 0.00000 2.09810 A17 2.08941 -0.00000 -0.00001 0.00000 -0.00001 2.08941 A18 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A19 2.09402 -0.00000 -0.00001 -0.00000 -0.00001 2.09401 A20 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09456 A21 2.09461 0.00000 0.00000 0.00000 0.00000 2.09462 A22 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A23 2.09637 0.00000 -0.00000 0.00000 0.00000 2.09637 A24 2.09388 -0.00000 0.00000 -0.00001 -0.00000 2.09388 A25 2.10477 0.00000 0.00002 -0.00001 0.00001 2.10478 A26 2.07409 -0.00000 -0.00002 0.00001 -0.00001 2.07408 A27 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A28 2.08776 0.00000 0.00006 -0.00003 0.00003 2.08779 A29 2.11737 -0.00000 -0.00006 0.00003 -0.00003 2.11734 A30 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A31 2.10371 0.00000 -0.00001 0.00001 0.00000 2.10371 A32 2.09245 0.00000 0.00001 0.00000 0.00001 2.09247 A33 2.08702 -0.00000 -0.00000 -0.00001 -0.00001 2.08701 A34 2.09805 0.00000 0.00001 -0.00001 0.00000 2.09805 A35 2.08825 0.00000 0.00001 -0.00001 0.00000 2.08825 A36 2.09688 -0.00000 -0.00002 0.00001 -0.00001 2.09687 A37 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A38 2.09837 -0.00000 -0.00001 0.00000 -0.00001 2.09836 A39 2.09945 0.00000 0.00002 -0.00000 0.00001 2.09946 A40 2.10120 -0.00000 -0.00001 0.00001 -0.00000 2.10120 A41 2.09592 0.00000 0.00001 -0.00000 0.00001 2.09593 A42 2.08606 -0.00000 -0.00000 -0.00001 -0.00001 2.08606 A43 2.10028 0.00000 0.00001 -0.00000 0.00000 2.10028 A44 2.08864 0.00000 -0.00000 0.00001 0.00001 2.08865 A45 2.09425 -0.00000 -0.00000 -0.00001 -0.00001 2.09423 A46 1.89502 0.00000 0.00006 -0.00003 0.00003 1.89505 D1 -1.43005 -0.00000 0.00007 0.00015 0.00022 -1.42983 D2 1.71072 0.00000 -0.00006 0.00024 0.00018 1.71089 D3 0.73862 -0.00000 0.00013 0.00013 0.00025 0.73888 D4 -2.40380 0.00000 -0.00000 0.00021 0.00021 -2.40359 D5 2.82177 -0.00000 0.00018 0.00009 0.00028 2.82204 D6 -0.32066 0.00000 0.00006 0.00018 0.00023 -0.32042 D7 -0.92383 0.00000 0.00026 -0.00005 0.00021 -0.92362 D8 2.24463 0.00000 0.00031 -0.00009 0.00022 2.24485 D9 -3.12496 -0.00000 0.00014 -0.00001 0.00014 -3.12482 D10 0.04350 -0.00000 0.00018 -0.00004 0.00015 0.04365 D11 1.06457 0.00000 0.00016 -0.00000 0.00016 1.06472 D12 -2.05016 0.00000 0.00020 -0.00003 0.00017 -2.04999 D13 1.19721 -0.00000 -0.00010 0.00000 -0.00009 1.19712 D14 -2.90349 0.00000 -0.00007 0.00001 -0.00006 -2.90355 D15 -0.82798 -0.00000 -0.00013 0.00003 -0.00010 -0.82808 D16 0.25164 -0.00000 -0.00059 0.00001 -0.00058 0.25106 D17 -2.91669 -0.00000 -0.00055 -0.00003 -0.00058 -2.91727 D18 -2.88910 -0.00000 -0.00046 -0.00008 -0.00054 -2.88963 D19 0.22576 -0.00000 -0.00042 -0.00012 -0.00054 0.22523 D20 3.10557 -0.00000 0.00008 -0.00004 0.00004 3.10560 D21 -0.03196 -0.00000 0.00005 -0.00005 -0.00001 -0.03197 D22 -0.00899 0.00000 0.00004 0.00000 0.00004 -0.00895 D23 3.13667 -0.00000 0.00001 -0.00002 -0.00001 3.13666 D24 -3.11945 0.00000 -0.00004 0.00003 -0.00000 -3.11945 D25 0.02530 0.00000 -0.00005 0.00003 -0.00002 0.02528 D26 -0.00349 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D27 3.14125 -0.00000 -0.00001 -0.00000 -0.00002 3.14124 D28 0.01438 -0.00000 -0.00004 0.00000 -0.00004 0.01433 D29 -3.13102 -0.00000 -0.00004 0.00000 -0.00004 -3.13106 D30 -3.13125 0.00000 -0.00002 0.00002 0.00000 -3.13125 D31 0.00654 0.00000 -0.00001 0.00002 0.00001 0.00654 D32 -0.00723 0.00000 0.00001 0.00000 0.00001 -0.00722 D33 3.13333 0.00000 0.00001 0.00000 0.00002 3.13335 D34 3.13818 0.00000 0.00001 -0.00000 0.00001 3.13819 D35 -0.00444 0.00000 0.00001 0.00000 0.00001 -0.00443 D36 -0.00524 0.00000 0.00002 -0.00000 0.00002 -0.00522 D37 3.13843 0.00000 0.00003 -0.00000 0.00002 3.13845 D38 3.13739 0.00000 0.00002 -0.00001 0.00002 3.13740 D39 -0.00214 0.00000 0.00003 -0.00000 0.00002 -0.00211 D40 0.01060 -0.00000 -0.00003 0.00000 -0.00002 0.01057 D41 -3.13421 -0.00000 -0.00002 0.00001 -0.00001 -3.13422 D42 -3.13306 -0.00000 -0.00003 0.00000 -0.00003 -3.13309 D43 0.00532 -0.00000 -0.00002 0.00000 -0.00002 0.00530 D44 -3.12063 0.00000 0.00006 -0.00002 0.00003 -3.12060 D45 0.01755 0.00000 0.00004 -0.00002 0.00002 0.01757 D46 -0.00530 0.00000 0.00001 0.00001 0.00002 -0.00528 D47 3.13289 0.00000 0.00000 0.00001 0.00001 3.13289 D48 3.11956 -0.00000 -0.00005 0.00002 -0.00003 3.11953 D49 -0.01537 -0.00000 -0.00007 0.00003 -0.00004 -0.01542 D50 0.00469 -0.00000 -0.00001 -0.00001 -0.00002 0.00467 D51 -3.13025 -0.00000 -0.00003 -0.00000 -0.00003 -3.13028 D52 0.00162 -0.00000 -0.00001 0.00000 -0.00001 0.00162 D53 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 D54 -3.13657 0.00000 0.00000 0.00000 0.00001 -3.13656 D55 0.00286 0.00000 0.00001 0.00000 0.00001 0.00287 D56 0.00270 -0.00000 -0.00000 -0.00001 -0.00001 0.00269 D57 3.14140 -0.00000 0.00000 -0.00002 -0.00001 3.14138 D58 -3.13672 -0.00000 -0.00000 -0.00001 -0.00001 -3.13673 D59 0.00197 -0.00000 -0.00000 -0.00002 -0.00002 0.00196 D60 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D61 3.13634 0.00000 0.00001 0.00000 0.00001 3.13635 D62 3.14119 0.00000 -0.00000 0.00001 0.00001 3.14120 D63 -0.00235 0.00000 0.00000 0.00001 0.00001 -0.00234 D64 -0.00041 0.00000 0.00000 0.00000 0.00001 -0.00041 D65 3.13450 0.00000 0.00002 -0.00000 0.00001 3.13451 D66 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14007 D67 -0.00516 0.00000 0.00001 0.00000 0.00001 -0.00514 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.247938D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110260 -0.045055 -0.083036 2 6 0 0.019356 -0.064882 1.461864 3 6 0 1.239497 -0.014028 2.316355 4 6 0 2.501058 0.344236 1.825420 5 6 0 3.592088 0.413813 2.683821 6 6 0 3.441384 0.111240 4.033999 7 6 0 2.191046 -0.254672 4.530582 8 6 0 1.098119 -0.310480 3.679136 9 1 0 0.121473 -0.586587 4.054629 10 1 0 2.071875 -0.493424 5.580389 11 1 0 4.295679 0.159130 4.698708 12 1 0 4.562068 0.701318 2.297008 13 1 0 2.633711 0.572142 0.778756 14 8 0 -1.094297 -0.123078 1.958179 15 6 0 0.273237 1.374629 -0.609237 16 6 0 -0.632046 2.364887 -0.217300 17 6 0 -0.515893 3.661112 -0.705568 18 6 0 0.505997 3.986257 -1.594552 19 6 0 1.406136 3.003529 -1.991602 20 6 0 1.291735 1.703840 -1.502686 21 1 0 1.991263 0.943167 -1.820821 22 1 0 2.201945 3.244509 -2.686581 23 1 0 0.596679 4.996419 -1.975444 24 1 0 -1.225881 4.417388 -0.392582 25 1 0 -1.433771 2.122112 0.470205 26 8 0 1.148937 -0.870461 -0.592659 27 1 0 0.915592 -1.792462 -0.431948 28 1 0 -0.862162 -0.422801 -0.414382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547699 0.000000 3 C 2.652021 1.490464 0.000000 4 C 3.083775 2.541337 1.400324 0.000000 5 C 4.470927 3.806145 2.419249 1.389979 0.000000 6 C 5.298187 4.284526 2.795407 2.411705 1.391849 7 C 5.065479 3.764211 2.422015 2.787956 2.412533 8 C 3.898750 2.477971 1.401800 2.415192 2.781211 9 H 4.172967 2.646702 2.144621 3.390904 3.863300 10 H 6.010270 4.621550 3.402439 3.871132 3.394736 11 H 6.358026 5.367892 3.878896 3.392744 2.149342 12 H 5.102967 4.681960 3.398760 2.144217 1.083117 13 H 2.737047 2.776200 2.156766 1.079372 2.138417 14 O 2.371413 1.220630 2.363636 3.628027 4.772527 15 C 1.522810 2.534977 3.379514 3.457231 4.773067 16 C 2.525245 3.024516 3.947317 4.251126 5.483293 17 C 3.809893 4.343649 5.071495 5.148743 6.237661 18 C 4.323513 5.098062 5.642295 5.379665 6.371090 19 C 3.823060 4.823353 5.262311 4.779158 5.774478 20 C 2.543604 3.679115 4.187944 3.793056 4.947993 21 H 2.744932 3.959874 4.312493 3.730105 4.809850 22 H 4.687732 5.738063 6.047623 5.372077 6.227885 23 H 5.406872 6.145337 6.628524 6.302066 7.188985 24 H 4.668457 5.008027 5.749250 5.949804 6.978947 25 H 2.717852 2.806762 3.888152 4.525520 5.751317 26 O 1.421218 2.479108 3.033816 3.025034 4.284119 27 H 1.955437 2.715565 3.289515 3.489253 4.662541 28 H 1.094572 2.103683 3.470013 4.112944 5.489912 6 7 8 9 10 6 C 0.000000 7 C 1.394214 0.000000 8 C 2.407212 1.386566 0.000000 9 H 3.392521 2.149379 1.082159 0.000000 10 H 2.152323 1.083189 2.143929 2.478042 0.000000 11 H 1.083490 2.151506 3.388871 4.288931 2.479615 12 H 2.149712 3.394777 3.864318 4.946394 4.290578 13 H 3.385465 3.867269 3.398421 4.287813 4.950431 14 O 4.993630 4.174692 2.793475 2.467396 4.825164 15 C 5.761332 5.722792 4.680829 5.061724 6.710901 16 C 6.304387 6.113454 5.033216 5.246748 7.006734 17 C 7.122158 7.076591 6.132227 6.411603 7.966804 18 C 7.437260 7.638202 6.828202 7.278187 8.602284 19 C 6.986804 7.332860 6.575317 7.148161 8.367015 20 C 6.149166 6.406626 5.562936 6.123669 7.456979 21 H 6.088832 6.466456 5.711293 6.352730 7.539775 22 H 7.517964 8.020712 7.374194 8.028050 9.073690 23 H 8.250499 8.511424 7.771029 8.231498 9.455432 24 H 7.740859 7.598755 6.658273 6.828822 8.406406 25 H 6.364855 5.939281 4.756596 4.754359 6.726408 26 O 5.255951 5.264294 4.308642 4.767972 6.253039 27 H 5.472511 5.349606 4.373854 4.713187 6.258808 28 H 6.212391 5.814036 4.540067 4.578911 6.674642 11 12 13 14 15 11 H 0.000000 12 H 2.476508 0.000000 13 H 4.277702 2.457709 0.000000 14 O 6.053262 5.726159 3.971450 0.000000 15 C 6.769915 5.224335 2.853480 3.271834 0.000000 16 C 7.301710 6.005666 3.856324 3.337117 1.397771 17 C 8.038737 6.600116 4.654564 4.663710 2.420746 18 C 8.283339 6.510513 4.670754 5.662991 2.801004 19 C 7.823063 5.801056 3.885032 5.623931 2.418204 20 C 7.061664 5.112514 2.878649 4.583488 1.394263 21 H 6.959116 4.860457 2.703369 4.993836 2.146092 22 H 8.273196 6.072410 4.397333 6.616619 3.395840 23 H 9.034726 7.240584 5.595476 6.673982 3.884392 24 H 8.633749 7.385352 5.572648 5.114608 3.398923 25 H 7.386483 6.426971 4.363717 2.714808 2.153555 26 O 6.241843 4.740267 2.483231 3.478139 2.409887 27 H 6.446496 5.192583 3.163714 3.541074 3.236436 28 H 7.285990 6.167459 3.825522 2.402658 2.134913 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.412635 1.392936 0.000000 19 C 2.776724 2.404266 1.390559 0.000000 20 C 2.406270 2.780976 2.415627 1.393312 0.000000 21 H 3.387376 3.862233 3.393760 2.148635 1.081283 22 H 3.860388 3.388896 2.149176 1.083688 2.145636 23 H 3.394966 2.152544 1.083387 2.151067 3.398188 24 H 2.143858 1.083512 2.151745 3.388713 3.864462 25 H 1.083682 2.143237 3.391307 3.860371 3.390521 26 O 3.712179 4.829033 5.000487 4.126862 2.734148 27 H 4.441262 5.644952 5.908724 5.067020 3.675879 28 H 2.804104 4.108897 4.764919 4.401425 3.216563 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289245 2.480279 0.000000 24 H 4.945715 4.288131 2.482429 0.000000 25 H 4.285974 4.944038 4.285507 2.460876 0.000000 26 O 2.346730 4.735643 6.052881 5.800098 4.093355 27 H 3.251108 5.666494 6.969433 6.568843 4.653738 28 H 3.462077 5.291579 5.825211 4.853885 2.754235 26 27 28 26 O 0.000000 27 H 0.964554 0.000000 28 H 2.068019 2.244258 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 0.633120 -1.185965 1.002151 2 6 0 -0.601231 -1.384331 0.089790 3 6 0 -1.653675 -0.336750 -0.038338 4 6 0 -1.476306 0.981354 0.399895 5 6 0 -2.482029 1.922365 0.212649 6 6 0 -3.678889 1.556552 -0.396407 7 6 0 -3.868142 0.244567 -0.828504 8 6 0 -2.860680 -0.692387 -0.656160 9 1 0 -2.993672 -1.711922 -0.993696 10 1 0 -4.799832 -0.043218 -1.300132 11 1 0 -4.463603 2.290919 -0.533811 12 1 0 -2.332139 2.941928 0.546068 13 1 0 -0.556757 1.275993 0.882244 14 8 0 -0.681713 -2.435519 -0.525406 15 6 0 1.708092 -0.361539 0.306660 16 6 0 2.163201 -0.745620 -0.957903 17 6 0 3.161325 -0.021363 -1.599226 18 6 0 3.720768 1.096677 -0.984993 19 6 0 3.275136 1.479953 0.275231 20 6 0 2.274228 0.755639 0.919336 21 1 0 1.937176 1.055544 1.901998 22 1 0 3.706950 2.345293 0.764214 23 1 0 4.498873 1.661270 -1.484508 24 1 0 3.503683 -0.332193 -2.579111 25 1 0 1.738430 -1.616505 -1.443180 26 8 0 0.312679 -0.600420 2.256868 27 1 0 -0.198444 -1.236452 2.771243 28 1 0 1.022106 -2.198067 1.151907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428891 0.3411106 0.3162263 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7839944898 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000125 -0.000020 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1600 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-14 for 2041 2039. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815761 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000007798 0.000010392 0.000004694 2 6 0.000003295 0.000002507 -0.000003036 3 6 0.000000019 -0.000000553 0.000001088 4 6 0.000000006 -0.000000520 -0.000000952 5 6 0.000001327 -0.000000115 -0.000000713 6 6 0.000001744 0.000000516 -0.000001219 7 6 0.000001215 0.000000786 -0.000000602 8 6 0.000001436 0.000001564 0.000001174 9 1 0.000001473 0.000001003 0.000000987 10 1 0.000002011 0.000001233 -0.000000015 11 1 0.000001780 0.000000501 -0.000001417 12 1 0.000000585 -0.000000365 -0.000001748 13 1 -0.000000075 -0.000000687 -0.000000875 14 8 -0.000001592 -0.000002471 0.000002930 15 6 -0.000001405 -0.000002561 0.000000190 16 6 0.000001568 -0.000004071 0.000000602 17 6 0.000000334 0.000002383 -0.000001369 18 6 -0.000002599 0.000000229 0.000000870 19 6 -0.000000718 -0.000002918 -0.000000621 20 6 -0.000000829 0.000000457 -0.000000959 21 1 -0.000000886 -0.000000939 -0.000000176 22 1 -0.000001369 -0.000001336 -0.000001124 23 1 -0.000000636 -0.000000799 -0.000000982 24 1 -0.000000075 -0.000000255 0.000000687 25 1 -0.000000709 0.000001033 0.000001410 26 8 0.000004189 -0.000004333 -0.000000295 27 1 -0.000001438 -0.000000702 0.000000791 28 1 -0.000000851 0.000000021 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010392 RMS 0.000002128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006595 RMS 0.000000952 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 6 7 8 9 10 11 12 13 14 15 16 DE= -3.54D-08 DEPred=-4.25D-09 R= 8.33D+00 Trust test= 8.33D+00 RLast= 1.34D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00242 0.00320 0.01051 0.01580 Eigenvalues --- 0.01826 0.02074 0.02142 0.02150 0.02168 Eigenvalues --- 0.02174 0.02178 0.02181 0.02189 0.02192 Eigenvalues --- 0.02198 0.02201 0.02208 0.02209 0.02219 Eigenvalues --- 0.02224 0.02260 0.04020 0.06584 0.06687 Eigenvalues --- 0.08232 0.15790 0.15933 0.15974 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16032 0.16236 0.18133 0.20532 0.21987 Eigenvalues --- 0.22003 0.22014 0.22076 0.23536 0.23831 Eigenvalues --- 0.24542 0.25142 0.26596 0.27791 0.31659 Eigenvalues --- 0.33737 0.34285 0.35517 0.35553 0.35573 Eigenvalues --- 0.35576 0.35589 0.35612 0.35621 0.35742 Eigenvalues --- 0.35896 0.36030 0.40769 0.42254 0.42385 Eigenvalues --- 0.42619 0.43025 0.45168 0.46189 0.46295 Eigenvalues --- 0.46708 0.46872 0.46942 0.47144 0.47649 Eigenvalues --- 0.49249 0.54671 0.95178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.53453662D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58938 -0.58938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022186 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92473 -0.00000 -0.00001 0.00000 -0.00000 2.92472 R2 2.87769 -0.00000 0.00002 -0.00002 0.00000 2.87769 R3 2.68571 0.00001 -0.00003 0.00003 0.00000 2.68572 R4 2.06844 0.00000 0.00001 -0.00000 0.00000 2.06844 R5 2.81657 0.00000 0.00001 -0.00001 0.00001 2.81657 R6 2.30666 0.00000 0.00000 0.00000 0.00000 2.30666 R7 2.64623 0.00000 0.00000 -0.00000 0.00000 2.64623 R8 2.64902 0.00000 0.00001 -0.00000 0.00000 2.64902 R9 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R10 2.03972 0.00000 0.00000 -0.00000 -0.00000 2.03972 R11 2.63021 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R12 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R13 2.63468 0.00000 0.00000 -0.00000 0.00000 2.63468 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62023 -0.00000 -0.00000 0.00000 -0.00000 2.62023 R16 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R17 2.04498 -0.00000 -0.00000 0.00000 -0.00000 2.04498 R18 2.64140 -0.00000 -0.00000 -0.00000 -0.00001 2.64140 R19 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R20 2.62672 0.00000 0.00000 0.00000 0.00000 2.62672 R21 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R22 2.63227 -0.00000 0.00000 -0.00000 -0.00000 2.63227 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62777 0.00000 -0.00000 0.00000 0.00000 2.62778 R25 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.63298 -0.00000 0.00000 -0.00000 -0.00000 2.63298 R27 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 R28 2.04333 0.00000 -0.00000 0.00000 -0.00000 2.04333 R29 1.82274 0.00000 0.00000 0.00000 0.00000 1.82274 A1 1.94244 0.00000 -0.00000 0.00001 0.00001 1.94245 A2 1.97514 -0.00000 0.00004 -0.00004 0.00000 1.97515 A3 1.81890 0.00000 -0.00001 0.00001 -0.00000 1.81890 A4 1.91699 0.00000 -0.00000 0.00000 0.00000 1.91699 A5 1.88832 -0.00000 -0.00002 0.00001 -0.00001 1.88831 A6 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A7 2.12204 -0.00000 0.00002 -0.00001 0.00001 2.12206 A8 2.04887 0.00000 -0.00002 0.00001 -0.00001 2.04886 A9 2.11228 0.00000 -0.00000 -0.00000 -0.00000 2.11227 A10 2.14748 -0.00000 0.00001 -0.00001 0.00001 2.14749 A11 2.05733 0.00000 -0.00001 0.00001 -0.00000 2.05733 A12 2.07807 -0.00000 -0.00001 0.00000 -0.00001 2.07806 A13 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A14 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09983 A15 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A16 2.09810 -0.00000 0.00000 -0.00000 0.00000 2.09810 A17 2.08941 0.00000 -0.00000 0.00000 -0.00000 2.08940 A18 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A19 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A20 2.09456 -0.00000 0.00000 -0.00000 0.00000 2.09456 A21 2.09462 0.00000 0.00000 -0.00000 0.00000 2.09462 A22 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A23 2.09637 -0.00000 0.00000 -0.00000 0.00000 2.09637 A24 2.09388 -0.00000 -0.00000 0.00000 -0.00000 2.09388 A25 2.10478 -0.00000 0.00001 -0.00000 0.00000 2.10478 A26 2.07408 0.00000 -0.00001 0.00000 -0.00000 2.07408 A27 2.10432 0.00000 -0.00000 0.00000 -0.00000 2.10432 A28 2.08779 -0.00000 0.00002 -0.00002 0.00000 2.08779 A29 2.11734 0.00000 -0.00002 0.00002 -0.00000 2.11734 A30 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A31 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A32 2.09247 0.00000 0.00001 -0.00000 0.00001 2.09247 A33 2.08701 -0.00000 -0.00001 -0.00000 -0.00001 2.08700 A34 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A35 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A36 2.09687 0.00000 -0.00000 0.00001 0.00000 2.09688 A37 2.08536 -0.00000 -0.00000 0.00000 -0.00000 2.08536 A38 2.09836 0.00000 -0.00001 0.00000 -0.00000 2.09836 A39 2.09946 -0.00000 0.00001 -0.00001 0.00000 2.09946 A40 2.10120 0.00000 -0.00000 0.00000 0.00000 2.10120 A41 2.09593 0.00000 0.00000 -0.00000 0.00000 2.09593 A42 2.08606 -0.00000 -0.00000 0.00000 -0.00000 2.08605 A43 2.10028 -0.00000 0.00000 -0.00000 0.00000 2.10028 A44 2.08865 0.00000 0.00001 -0.00000 0.00000 2.08865 A45 2.09423 0.00000 -0.00001 0.00000 -0.00000 2.09423 A46 1.89505 -0.00000 0.00002 -0.00001 0.00001 1.89506 D1 -1.42983 0.00000 0.00013 0.00005 0.00018 -1.42965 D2 1.71089 0.00000 0.00010 0.00006 0.00016 1.71106 D3 0.73888 -0.00000 0.00015 0.00004 0.00019 0.73907 D4 -2.40359 0.00000 0.00012 0.00005 0.00017 -2.40342 D5 2.82204 -0.00000 0.00016 0.00003 0.00019 2.82223 D6 -0.32042 0.00000 0.00014 0.00003 0.00017 -0.32025 D7 -0.92362 -0.00000 0.00012 -0.00007 0.00005 -0.92357 D8 2.24485 -0.00000 0.00013 -0.00008 0.00005 2.24491 D9 -3.12482 0.00000 0.00008 -0.00004 0.00004 -3.12478 D10 0.04365 0.00000 0.00009 -0.00004 0.00004 0.04370 D11 1.06472 0.00000 0.00009 -0.00004 0.00005 1.06478 D12 -2.04999 0.00000 0.00010 -0.00005 0.00005 -2.04993 D13 1.19712 -0.00000 -0.00005 0.00005 -0.00000 1.19712 D14 -2.90355 0.00000 -0.00003 0.00004 0.00001 -2.90354 D15 -0.82808 0.00000 -0.00006 0.00006 -0.00000 -0.82809 D16 0.25106 -0.00000 -0.00034 -0.00001 -0.00035 0.25070 D17 -2.91727 -0.00000 -0.00034 -0.00000 -0.00034 -2.91761 D18 -2.88963 -0.00000 -0.00032 -0.00002 -0.00033 -2.88997 D19 0.22523 -0.00000 -0.00032 -0.00001 -0.00033 0.22490 D20 3.10560 0.00000 0.00002 -0.00000 0.00002 3.10563 D21 -0.03197 -0.00000 -0.00000 -0.00000 -0.00001 -0.03197 D22 -0.00895 0.00000 0.00002 -0.00001 0.00001 -0.00894 D23 3.13666 -0.00000 -0.00000 -0.00001 -0.00002 3.13664 D24 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D25 0.02528 0.00000 -0.00001 -0.00000 -0.00001 0.02527 D26 -0.00350 0.00000 -0.00000 0.00001 0.00001 -0.00349 D27 3.14124 0.00000 -0.00001 0.00001 -0.00000 3.14124 D28 0.01433 -0.00000 -0.00003 0.00000 -0.00002 0.01431 D29 -3.13106 -0.00000 -0.00002 0.00000 -0.00002 -3.13108 D30 -3.13125 0.00000 0.00000 0.00001 0.00001 -3.13124 D31 0.00654 0.00000 0.00000 0.00001 0.00001 0.00655 D32 -0.00722 0.00000 0.00001 0.00000 0.00001 -0.00721 D33 3.13335 0.00000 0.00001 0.00000 0.00001 3.13336 D34 3.13819 0.00000 0.00000 0.00000 0.00001 3.13820 D35 -0.00443 0.00000 0.00001 0.00000 0.00001 -0.00442 D36 -0.00522 0.00000 0.00001 -0.00001 0.00001 -0.00521 D37 3.13845 0.00000 0.00001 -0.00001 0.00001 3.13846 D38 3.13740 0.00000 0.00001 -0.00000 0.00001 3.13741 D39 -0.00211 0.00000 0.00001 -0.00001 0.00001 -0.00211 D40 0.01057 -0.00000 -0.00001 0.00000 -0.00001 0.01056 D41 -3.13422 -0.00000 -0.00001 -0.00000 -0.00001 -3.13423 D42 -3.13309 -0.00000 -0.00002 0.00000 -0.00002 -3.13311 D43 0.00530 -0.00000 -0.00001 0.00000 -0.00001 0.00529 D44 -3.12060 0.00000 0.00002 -0.00001 0.00001 -3.12059 D45 0.01757 0.00000 0.00001 -0.00001 0.00001 0.01758 D46 -0.00528 0.00000 0.00001 -0.00000 0.00001 -0.00527 D47 3.13289 0.00000 0.00001 -0.00000 0.00000 3.13290 D48 3.11953 -0.00000 -0.00002 0.00001 -0.00001 3.11952 D49 -0.01542 -0.00000 -0.00002 0.00001 -0.00002 -0.01543 D50 0.00467 -0.00000 -0.00001 0.00000 -0.00001 0.00466 D51 -3.13028 -0.00000 -0.00002 0.00000 -0.00002 -3.13029 D52 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D53 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 D54 -3.13656 0.00000 0.00000 -0.00000 0.00000 -3.13656 D55 0.00287 0.00000 0.00001 -0.00000 0.00000 0.00287 D56 0.00269 -0.00000 -0.00001 0.00000 -0.00000 0.00269 D57 3.14138 -0.00000 -0.00001 0.00000 -0.00000 3.14138 D58 -3.13673 -0.00000 -0.00001 0.00000 -0.00001 -3.13674 D59 0.00196 -0.00000 -0.00001 0.00000 -0.00001 0.00195 D60 -0.00330 0.00000 0.00001 -0.00000 0.00000 -0.00330 D61 3.13635 0.00000 0.00001 0.00000 0.00001 3.13636 D62 3.14120 -0.00000 0.00001 -0.00001 0.00000 3.14120 D63 -0.00234 0.00000 0.00001 -0.00000 0.00001 -0.00233 D64 -0.00041 0.00000 0.00000 0.00000 0.00001 -0.00040 D65 3.13451 0.00000 0.00001 0.00000 0.00001 3.13453 D66 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D67 -0.00514 0.00000 0.00001 -0.00000 0.00001 -0.00514 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.110597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2938 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.1674 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2155 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8354 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1928 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5841 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3914 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0245 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0415 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8766 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0645 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.228 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3117 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4599 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2122 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7141 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0733 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.978 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0093 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0127 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9162 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1133 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9704 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5951 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8361 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5686 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6217 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3145 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0462 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5335 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8894 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5767 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2097 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6481 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.142 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4823 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2273 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2902 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.39 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0877 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5222 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3373 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6709 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9907 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5784 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.9231 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.027 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3345 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.7155 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.6911 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3588 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9197 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6206 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0391 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.5011 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.0042 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4556 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.5899 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.361 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4456 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3846 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1471 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.5637 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.9047 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.938 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8316 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.513 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7174 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7315 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4485 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2004 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9796 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8213 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3965 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4072 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.375 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4136 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5275 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.805 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2539 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2989 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.82 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.76 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1212 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6057 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5775 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5129 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3039 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7971 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0068 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3023 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5016 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7358 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8832 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2673 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3517 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0926 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.969 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7119 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1644 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1543 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.988 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7214 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1123 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.189 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6996 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9774 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1341 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0233 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5945 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9125 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110260 -0.045055 -0.083036 2 6 0 0.019356 -0.064882 1.461864 3 6 0 1.239497 -0.014028 2.316355 4 6 0 2.501058 0.344236 1.825420 5 6 0 3.592088 0.413813 2.683821 6 6 0 3.441384 0.111240 4.033999 7 6 0 2.191046 -0.254672 4.530582 8 6 0 1.098119 -0.310480 3.679136 9 1 0 0.121473 -0.586587 4.054629 10 1 0 2.071875 -0.493424 5.580389 11 1 0 4.295679 0.159130 4.698708 12 1 0 4.562068 0.701318 2.297008 13 1 0 2.633711 0.572142 0.778756 14 8 0 -1.094297 -0.123078 1.958179 15 6 0 0.273237 1.374629 -0.609237 16 6 0 -0.632046 2.364887 -0.217300 17 6 0 -0.515893 3.661112 -0.705568 18 6 0 0.505997 3.986257 -1.594552 19 6 0 1.406136 3.003529 -1.991602 20 6 0 1.291735 1.703840 -1.502686 21 1 0 1.991263 0.943167 -1.820821 22 1 0 2.201945 3.244509 -2.686581 23 1 0 0.596679 4.996419 -1.975444 24 1 0 -1.225881 4.417388 -0.392582 25 1 0 -1.433771 2.122112 0.470205 26 8 0 1.148937 -0.870461 -0.592659 27 1 0 0.915592 -1.792462 -0.431948 28 1 0 -0.862162 -0.422801 -0.414382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547699 0.000000 3 C 2.652021 1.490464 0.000000 4 C 3.083775 2.541337 1.400324 0.000000 5 C 4.470927 3.806145 2.419249 1.389979 0.000000 6 C 5.298187 4.284526 2.795407 2.411705 1.391849 7 C 5.065479 3.764211 2.422015 2.787956 2.412533 8 C 3.898750 2.477971 1.401800 2.415192 2.781211 9 H 4.172967 2.646702 2.144621 3.390904 3.863300 10 H 6.010270 4.621550 3.402439 3.871132 3.394736 11 H 6.358026 5.367892 3.878896 3.392744 2.149342 12 H 5.102967 4.681960 3.398760 2.144217 1.083117 13 H 2.737047 2.776200 2.156766 1.079372 2.138417 14 O 2.371413 1.220630 2.363636 3.628027 4.772527 15 C 1.522810 2.534977 3.379514 3.457231 4.773067 16 C 2.525245 3.024516 3.947317 4.251126 5.483293 17 C 3.809893 4.343649 5.071495 5.148743 6.237661 18 C 4.323513 5.098062 5.642295 5.379665 6.371090 19 C 3.823060 4.823353 5.262311 4.779158 5.774478 20 C 2.543604 3.679115 4.187944 3.793056 4.947993 21 H 2.744932 3.959874 4.312493 3.730105 4.809850 22 H 4.687732 5.738063 6.047623 5.372077 6.227885 23 H 5.406872 6.145337 6.628524 6.302066 7.188985 24 H 4.668457 5.008027 5.749250 5.949804 6.978947 25 H 2.717852 2.806762 3.888152 4.525520 5.751317 26 O 1.421218 2.479108 3.033816 3.025034 4.284119 27 H 1.955437 2.715565 3.289515 3.489253 4.662541 28 H 1.094572 2.103683 3.470013 4.112944 5.489912 6 7 8 9 10 6 C 0.000000 7 C 1.394214 0.000000 8 C 2.407212 1.386566 0.000000 9 H 3.392521 2.149379 1.082159 0.000000 10 H 2.152323 1.083189 2.143929 2.478042 0.000000 11 H 1.083490 2.151506 3.388871 4.288931 2.479615 12 H 2.149712 3.394777 3.864318 4.946394 4.290578 13 H 3.385465 3.867269 3.398421 4.287813 4.950431 14 O 4.993630 4.174692 2.793475 2.467396 4.825164 15 C 5.761332 5.722792 4.680829 5.061724 6.710901 16 C 6.304387 6.113454 5.033216 5.246748 7.006734 17 C 7.122158 7.076591 6.132227 6.411603 7.966804 18 C 7.437260 7.638202 6.828202 7.278187 8.602284 19 C 6.986804 7.332860 6.575317 7.148161 8.367015 20 C 6.149166 6.406626 5.562936 6.123669 7.456979 21 H 6.088832 6.466456 5.711293 6.352730 7.539775 22 H 7.517964 8.020712 7.374194 8.028050 9.073690 23 H 8.250499 8.511424 7.771029 8.231498 9.455432 24 H 7.740859 7.598755 6.658273 6.828822 8.406406 25 H 6.364855 5.939281 4.756596 4.754359 6.726408 26 O 5.255951 5.264294 4.308642 4.767972 6.253039 27 H 5.472511 5.349606 4.373854 4.713187 6.258808 28 H 6.212391 5.814036 4.540067 4.578911 6.674642 11 12 13 14 15 11 H 0.000000 12 H 2.476508 0.000000 13 H 4.277702 2.457709 0.000000 14 O 6.053262 5.726159 3.971450 0.000000 15 C 6.769915 5.224335 2.853480 3.271834 0.000000 16 C 7.301710 6.005666 3.856324 3.337117 1.397771 17 C 8.038737 6.600116 4.654564 4.663710 2.420746 18 C 8.283339 6.510513 4.670754 5.662991 2.801004 19 C 7.823063 5.801056 3.885032 5.623931 2.418204 20 C 7.061664 5.112514 2.878649 4.583488 1.394263 21 H 6.959116 4.860457 2.703369 4.993836 2.146092 22 H 8.273196 6.072410 4.397333 6.616619 3.395840 23 H 9.034726 7.240584 5.595476 6.673982 3.884392 24 H 8.633749 7.385352 5.572648 5.114608 3.398923 25 H 7.386483 6.426971 4.363717 2.714808 2.153555 26 O 6.241843 4.740267 2.483231 3.478139 2.409887 27 H 6.446496 5.192583 3.163714 3.541074 3.236436 28 H 7.285990 6.167459 3.825522 2.402658 2.134913 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.412635 1.392936 0.000000 19 C 2.776724 2.404266 1.390559 0.000000 20 C 2.406270 2.780976 2.415627 1.393312 0.000000 21 H 3.387376 3.862233 3.393760 2.148635 1.081283 22 H 3.860388 3.388896 2.149176 1.083688 2.145636 23 H 3.394966 2.152544 1.083387 2.151067 3.398188 24 H 2.143858 1.083512 2.151745 3.388713 3.864462 25 H 1.083682 2.143237 3.391307 3.860371 3.390521 26 O 3.712179 4.829033 5.000487 4.126862 2.734148 27 H 4.441262 5.644952 5.908724 5.067020 3.675879 28 H 2.804104 4.108897 4.764919 4.401425 3.216563 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289245 2.480279 0.000000 24 H 4.945715 4.288131 2.482429 0.000000 25 H 4.285974 4.944038 4.285507 2.460876 0.000000 26 O 2.346730 4.735643 6.052881 5.800098 4.093355 27 H 3.251108 5.666494 6.969433 6.568843 4.653738 28 H 3.462077 5.291579 5.825211 4.853885 2.754235 26 27 28 26 O 0.000000 27 H 0.964554 0.000000 28 H 2.068019 2.244258 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 0.633120 -1.185965 1.002151 2 6 0 -0.601231 -1.384331 0.089790 3 6 0 -1.653675 -0.336750 -0.038338 4 6 0 -1.476306 0.981354 0.399895 5 6 0 -2.482029 1.922365 0.212649 6 6 0 -3.678889 1.556552 -0.396407 7 6 0 -3.868142 0.244567 -0.828504 8 6 0 -2.860680 -0.692387 -0.656160 9 1 0 -2.993672 -1.711922 -0.993696 10 1 0 -4.799832 -0.043218 -1.300132 11 1 0 -4.463603 2.290919 -0.533811 12 1 0 -2.332139 2.941928 0.546068 13 1 0 -0.556757 1.275993 0.882244 14 8 0 -0.681713 -2.435519 -0.525406 15 6 0 1.708092 -0.361539 0.306660 16 6 0 2.163201 -0.745620 -0.957903 17 6 0 3.161325 -0.021363 -1.599226 18 6 0 3.720768 1.096677 -0.984993 19 6 0 3.275136 1.479953 0.275231 20 6 0 2.274228 0.755639 0.919336 21 1 0 1.937176 1.055544 1.901998 22 1 0 3.706950 2.345293 0.764214 23 1 0 4.498873 1.661270 -1.484508 24 1 0 3.503683 -0.332193 -2.579111 25 1 0 1.738430 -1.616505 -1.443180 26 8 0 0.312679 -0.600420 2.256868 27 1 0 -0.198444 -1.236452 2.771243 28 1 0 1.022106 -2.198067 1.151907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428891 0.3411106 0.3162263 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14690 -19.13061 -10.27667 -10.24816 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19031 -10.18896 -10.18558 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87549 -0.87035 Alpha occ. eigenvalues -- -0.79069 -0.77359 -0.76341 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64772 -0.62177 -0.62045 -0.60029 -0.57082 Alpha occ. eigenvalues -- -0.55210 -0.52652 -0.51125 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46781 -0.45797 -0.45326 -0.44428 -0.44289 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41151 -0.38479 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35924 -0.35595 -0.35209 Alpha occ. eigenvalues -- -0.32108 -0.28060 -0.27149 -0.26983 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07994 -0.02812 -0.02372 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03294 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05260 Alpha virt. eigenvalues -- 0.05748 0.06388 0.07215 0.07428 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10852 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12287 0.12495 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14040 0.14221 0.14641 Alpha virt. eigenvalues -- 0.14838 0.15551 0.15928 0.16113 0.16647 Alpha virt. eigenvalues -- 0.16741 0.17587 0.17840 0.17974 0.18394 Alpha virt. eigenvalues -- 0.18917 0.19116 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20116 0.20567 0.20787 0.21319 0.21770 Alpha virt. eigenvalues -- 0.22138 0.22403 0.22795 0.23096 0.23158 Alpha virt. eigenvalues -- 0.23500 0.23877 0.24165 0.24241 0.24900 Alpha virt. eigenvalues -- 0.25058 0.26056 0.26400 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27580 0.28073 0.28555 0.28675 Alpha virt. eigenvalues -- 0.29824 0.30272 0.30951 0.31788 0.32029 Alpha virt. eigenvalues -- 0.32288 0.32564 0.32986 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34444 0.35872 0.36319 0.37460 0.38500 Alpha virt. eigenvalues -- 0.38915 0.41846 0.42521 0.43369 0.45015 Alpha virt. eigenvalues -- 0.45328 0.46569 0.47269 0.48500 0.49321 Alpha virt. eigenvalues -- 0.49673 0.50457 0.50780 0.50838 0.51283 Alpha virt. eigenvalues -- 0.51987 0.52290 0.52538 0.52906 0.53344 Alpha virt. eigenvalues -- 0.53759 0.54801 0.55141 0.55572 0.57162 Alpha virt. eigenvalues -- 0.57488 0.58885 0.59921 0.60355 0.60744 Alpha virt. eigenvalues -- 0.61005 0.62475 0.62684 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64629 0.65085 0.65488 Alpha virt. eigenvalues -- 0.66064 0.66693 0.66986 0.67863 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70273 0.70556 0.70667 0.71114 Alpha virt. eigenvalues -- 0.72113 0.72911 0.73812 0.74647 0.75630 Alpha virt. eigenvalues -- 0.75828 0.76333 0.76765 0.77047 0.78235 Alpha virt. eigenvalues -- 0.79213 0.79692 0.79920 0.80278 0.80882 Alpha virt. eigenvalues -- 0.80988 0.81488 0.81548 0.82197 0.83058 Alpha virt. eigenvalues -- 0.83236 0.83896 0.84354 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86145 0.87889 0.89315 0.90063 0.92102 Alpha virt. eigenvalues -- 0.93167 0.95389 0.96510 0.99069 0.99498 Alpha virt. eigenvalues -- 1.01496 1.02872 1.03205 1.04358 1.06106 Alpha virt. eigenvalues -- 1.06858 1.07986 1.08547 1.11037 1.11981 Alpha virt. eigenvalues -- 1.13372 1.14844 1.15393 1.15865 1.16946 Alpha virt. eigenvalues -- 1.17484 1.18773 1.19287 1.20281 1.21859 Alpha virt. eigenvalues -- 1.22067 1.22727 1.23531 1.25248 1.25713 Alpha virt. eigenvalues -- 1.27555 1.28332 1.28709 1.29799 1.30378 Alpha virt. eigenvalues -- 1.31771 1.32687 1.33029 1.33336 1.33824 Alpha virt. eigenvalues -- 1.34271 1.34934 1.35698 1.36365 1.37442 Alpha virt. eigenvalues -- 1.38145 1.39167 1.40376 1.42773 1.43325 Alpha virt. eigenvalues -- 1.46053 1.47103 1.48143 1.48401 1.51035 Alpha virt. eigenvalues -- 1.51643 1.52980 1.54473 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57553 1.58116 1.59190 1.60371 1.61740 Alpha virt. eigenvalues -- 1.62631 1.63903 1.65042 1.66113 1.67053 Alpha virt. eigenvalues -- 1.68673 1.72179 1.75229 1.75977 1.76483 Alpha virt. eigenvalues -- 1.78390 1.78901 1.79986 1.81227 1.83003 Alpha virt. eigenvalues -- 1.85159 1.86315 1.91573 1.93127 1.95770 Alpha virt. eigenvalues -- 1.96381 1.98506 1.99956 2.00637 2.02852 Alpha virt. eigenvalues -- 2.07121 2.10403 2.12501 2.15835 2.17977 Alpha virt. eigenvalues -- 2.20519 2.21672 2.23184 2.24760 2.30406 Alpha virt. eigenvalues -- 2.33700 2.34529 2.34784 2.35686 2.38778 Alpha virt. eigenvalues -- 2.42756 2.44687 2.47925 2.54675 2.58793 Alpha virt. eigenvalues -- 2.60941 2.62334 2.63681 2.64532 2.65899 Alpha virt. eigenvalues -- 2.66474 2.66746 2.66896 2.68290 2.70226 Alpha virt. eigenvalues -- 2.73346 2.74457 2.75408 2.75692 2.76807 Alpha virt. eigenvalues -- 2.77721 2.78894 2.81955 2.82935 2.83573 Alpha virt. eigenvalues -- 2.83769 2.84585 2.85328 2.87311 2.89314 Alpha virt. eigenvalues -- 2.90162 2.92665 2.94285 2.94628 2.97862 Alpha virt. eigenvalues -- 2.98404 2.99592 3.02895 3.05997 3.07647 Alpha virt. eigenvalues -- 3.09194 3.10451 3.11571 3.11915 3.12242 Alpha virt. eigenvalues -- 3.14039 3.16019 3.16779 3.17742 3.17976 Alpha virt. eigenvalues -- 3.19548 3.21981 3.23137 3.26455 3.28306 Alpha virt. eigenvalues -- 3.28545 3.29589 3.29957 3.30083 3.30768 Alpha virt. eigenvalues -- 3.31926 3.32630 3.33094 3.33662 3.36491 Alpha virt. eigenvalues -- 3.39128 3.39467 3.41013 3.42486 3.43290 Alpha virt. eigenvalues -- 3.44788 3.46032 3.47342 3.48157 3.48761 Alpha virt. eigenvalues -- 3.49937 3.51130 3.51925 3.54842 3.55161 Alpha virt. eigenvalues -- 3.56975 3.57364 3.57998 3.58390 3.59136 Alpha virt. eigenvalues -- 3.60813 3.61851 3.62126 3.62837 3.63784 Alpha virt. eigenvalues -- 3.65150 3.65505 3.66438 3.68171 3.68829 Alpha virt. eigenvalues -- 3.70125 3.71018 3.74223 3.75055 3.75498 Alpha virt. eigenvalues -- 3.76002 3.76463 3.77538 3.79011 3.80163 Alpha virt. eigenvalues -- 3.83103 3.86058 3.86981 3.87217 3.88972 Alpha virt. eigenvalues -- 3.89953 3.91137 3.92089 3.92738 3.93880 Alpha virt. eigenvalues -- 3.94461 3.95637 3.96975 3.97303 4.02131 Alpha virt. eigenvalues -- 4.03593 4.07323 4.09176 4.10552 4.11740 Alpha virt. eigenvalues -- 4.16916 4.18350 4.26303 4.33174 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56108 4.58288 4.64979 4.66253 Alpha virt. eigenvalues -- 4.82180 4.83081 4.86499 4.91574 5.12320 Alpha virt. eigenvalues -- 5.15565 5.29122 5.29533 5.42241 5.51509 Alpha virt. eigenvalues -- 5.85969 6.05273 6.82240 6.87785 6.91170 Alpha virt. eigenvalues -- 7.01532 7.05303 7.06508 7.20251 7.25719 Alpha virt. eigenvalues -- 7.29207 7.36732 23.66669 23.68673 23.90419 Alpha virt. eigenvalues -- 23.97427 24.00282 24.00324 24.05300 24.07912 Alpha virt. eigenvalues -- 24.09868 24.10805 24.13318 24.14020 24.19475 Alpha virt. eigenvalues -- 24.20928 50.02285 50.05055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600892 -1.305540 0.308372 -0.138627 -0.187736 0.019846 2 C -1.305540 8.431386 -1.973903 0.373775 0.230578 -0.068510 3 C 0.308372 -1.973903 10.019271 -0.134664 0.036349 -1.005818 4 C -0.138627 0.373775 -0.134664 8.784292 -1.111383 0.282595 5 C -0.187736 0.230578 0.036349 -1.111383 8.964855 -0.210201 6 C 0.019846 -0.068510 -1.005818 0.282595 -0.210201 5.636014 7 C -0.112153 -0.076431 0.542788 -0.375394 0.774079 -0.042340 8 C 0.059264 -0.290256 -2.702893 -1.623312 -2.486300 1.134773 9 H 0.006280 -0.006780 -0.126893 0.004015 -0.011765 0.033636 10 H 0.000292 0.003247 0.022340 -0.007367 0.022561 -0.080355 11 H -0.000055 0.001094 -0.001209 0.021205 -0.068772 0.447488 12 H 0.001566 -0.000765 0.043443 -0.066813 0.438892 -0.090061 13 H 0.017489 0.026142 -0.129892 0.460512 -0.039246 0.021024 14 O -0.039083 0.402724 0.084665 -0.041361 -0.002817 -0.010419 15 C -2.062829 0.611734 -0.276380 0.344697 0.179906 -0.028099 16 C 0.496649 -0.173273 -0.133719 0.444002 0.153235 -0.005545 17 C -0.531882 0.154626 -0.066335 0.089160 0.016330 -0.002663 18 C 0.113703 -0.015935 0.024368 -0.013114 -0.010331 -0.000049 19 C -0.470142 -0.129190 0.047142 -0.055882 0.049356 -0.000820 20 C 0.675809 -0.121760 0.384011 -0.562184 -0.241549 0.014806 21 H 0.028471 -0.016598 -0.007199 0.002817 0.004431 0.000387 22 H 0.001220 0.001881 -0.000790 0.000266 -0.000315 0.000002 23 H 0.000302 -0.000296 0.000258 -0.000253 -0.000094 -0.000004 24 H 0.003504 -0.000939 0.000500 -0.000190 -0.000121 0.000004 25 H -0.002701 0.035416 -0.012211 0.006771 0.000058 -0.000087 26 O 0.067664 -0.276830 0.190787 -0.136334 -0.032752 -0.000266 27 H 0.176484 -0.044849 0.032127 -0.032874 -0.015579 0.001687 28 H 0.457145 -0.153130 0.026516 0.004901 0.002167 -0.000137 7 8 9 10 11 12 1 C -0.112153 0.059264 0.006280 0.000292 -0.000055 0.001566 2 C -0.076431 -0.290256 -0.006780 0.003247 0.001094 -0.000765 3 C 0.542788 -2.702893 -0.126893 0.022340 -0.001209 0.043443 4 C -0.375394 -1.623312 0.004015 -0.007367 0.021205 -0.066813 5 C 0.774079 -2.486300 -0.011765 0.022561 -0.068772 0.438892 6 C -0.042340 1.134773 0.033636 -0.080355 0.447488 -0.090061 7 C 5.997956 -0.866185 -0.054774 0.447785 -0.079957 0.020055 8 C -0.866185 12.578386 0.494264 -0.064440 0.023047 -0.001938 9 H -0.054774 0.494264 0.534246 -0.005315 -0.000325 0.000088 10 H 0.447785 -0.064440 -0.005315 0.555528 -0.005040 -0.000340 11 H -0.079957 0.023047 -0.000325 -0.005040 0.554126 -0.005045 12 H 0.020055 -0.001938 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003471 -0.005199 -0.000289 0.000098 -0.000370 -0.004263 14 O 0.025305 -0.138996 0.010370 0.000127 0.000001 0.000034 15 C 0.104213 -0.314791 -0.000582 -0.000099 0.000067 -0.000195 16 C -0.050119 -0.382153 -0.001552 0.000020 -0.000050 -0.000256 17 C -0.012209 -0.106486 -0.000314 0.000019 -0.000016 -0.000036 18 C -0.001983 0.009355 -0.000017 -0.000001 0.000002 0.000000 19 C 0.000588 0.011940 0.000005 -0.000003 0.000005 0.000337 20 C 0.004638 0.562418 0.000532 -0.000054 0.000046 -0.000072 21 H -0.000041 -0.002771 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000125 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000266 -0.006131 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000012 0.107348 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002260 0.029628 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001649 -0.002268 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017489 -0.039083 -2.062829 0.496649 -0.531882 0.113703 2 C 0.026142 0.402724 0.611734 -0.173273 0.154626 -0.015935 3 C -0.129892 0.084665 -0.276380 -0.133719 -0.066335 0.024368 4 C 0.460512 -0.041361 0.344697 0.444002 0.089160 -0.013114 5 C -0.039246 -0.002817 0.179906 0.153235 0.016330 -0.010331 6 C 0.021024 -0.010419 -0.028099 -0.005545 -0.002663 -0.000049 7 C -0.003471 0.025305 0.104213 -0.050119 -0.012209 -0.001983 8 C -0.005199 -0.138996 -0.314791 -0.382153 -0.106486 0.009355 9 H -0.000289 0.010370 -0.000582 -0.001552 -0.000314 -0.000017 10 H 0.000098 0.000127 -0.000099 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000067 -0.000050 -0.000016 0.000002 12 H -0.004263 0.000034 -0.000195 -0.000256 -0.000036 0.000000 13 H 0.542303 -0.000084 -0.011399 -0.007944 -0.000515 -0.001034 14 O -0.000084 8.221540 -0.084999 0.001649 0.034437 -0.000482 15 C -0.011399 -0.084999 9.133477 -1.166281 0.388666 -0.832847 16 C -0.007944 0.001649 -1.166281 9.184985 -0.507012 0.459494 17 C -0.000515 0.034437 0.388666 -0.507012 6.988131 0.069252 18 C -0.001034 -0.000482 -0.832847 0.459494 0.069252 5.492742 19 C -0.004592 0.007031 0.473462 -0.514126 0.814725 0.109862 20 C 0.007437 -0.004324 -1.213678 -1.616495 -1.407683 0.368365 21 H 0.001230 -0.000027 -0.132570 0.013851 -0.009238 0.029923 22 H 0.000008 -0.000006 0.026013 -0.012155 0.027487 -0.082998 23 H 0.000002 0.000000 -0.007582 0.033141 -0.088034 0.460703 24 H 0.000002 -0.000017 0.024793 -0.075603 0.455940 -0.082000 25 H 0.000009 -0.000524 -0.085641 0.441020 -0.064077 0.025946 26 O -0.008676 0.006436 0.181812 0.221512 0.028395 -0.005017 27 H 0.000013 -0.000963 -0.090063 -0.005623 -0.002715 0.000917 28 H -0.000170 0.001344 0.002223 -0.070281 -0.003658 -0.001353 19 20 21 22 23 24 1 C -0.470142 0.675809 0.028471 0.001220 0.000302 0.003504 2 C -0.129190 -0.121760 -0.016598 0.001881 -0.000296 -0.000939 3 C 0.047142 0.384011 -0.007199 -0.000790 0.000258 0.000500 4 C -0.055882 -0.562184 0.002817 0.000266 -0.000253 -0.000190 5 C 0.049356 -0.241549 0.004431 -0.000315 -0.000094 -0.000121 6 C -0.000820 0.014806 0.000387 0.000002 -0.000004 0.000004 7 C 0.000588 0.004638 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011940 0.562418 -0.002771 -0.000012 0.000000 -0.000125 9 H 0.000005 0.000532 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000072 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004592 0.007437 0.001230 0.000008 0.000002 0.000002 14 O 0.007031 -0.004324 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473462 -1.213678 -0.132570 0.026013 -0.007582 0.024793 16 C -0.514126 -1.616495 0.013851 -0.012155 0.033141 -0.075603 17 C 0.814725 -1.407683 -0.009238 0.027487 -0.088034 0.455940 18 C 0.109862 0.368365 0.029923 -0.082998 0.460703 -0.082000 19 C 7.027968 -1.561244 -0.055033 0.462371 -0.079950 0.026222 20 C -1.561244 10.502305 0.489568 -0.080467 0.024822 -0.009513 21 H -0.055033 0.489568 0.531778 -0.005105 -0.000358 0.000081 22 H 0.462371 -0.080467 -0.005105 0.562181 -0.005160 -0.000367 23 H -0.079950 0.024822 -0.000358 -0.005160 0.562437 -0.005015 24 H 0.026222 -0.009513 0.000081 -0.000367 -0.005015 0.561305 25 H -0.011965 0.018423 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098874 -0.367997 0.004457 -0.000020 -0.000009 0.000025 27 H -0.020855 0.025113 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017880 0.043244 -0.000060 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002701 0.067664 0.176484 0.457145 2 C 0.035416 -0.276830 -0.044849 -0.153130 3 C -0.012211 0.190787 0.032127 0.026516 4 C 0.006771 -0.136334 -0.032874 0.004901 5 C 0.000058 -0.032752 -0.015579 0.002167 6 C -0.000087 -0.000266 0.001687 -0.000137 7 C 0.000266 -0.000012 -0.002260 0.001649 8 C -0.006131 0.107348 0.029628 -0.002268 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008676 0.000013 -0.000170 14 O -0.000524 0.006436 -0.000963 0.001344 15 C -0.085641 0.181812 -0.090063 0.002223 16 C 0.441020 0.221512 -0.005623 -0.070281 17 C -0.064077 0.028395 -0.002715 -0.003658 18 C 0.025946 -0.005017 0.000917 -0.001353 19 C -0.011965 0.098874 -0.020855 0.017880 20 C 0.018423 -0.367997 0.025113 0.043244 21 H -0.000301 0.004457 -0.001041 -0.000060 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539858 0.000191 -0.000066 0.001114 26 O 0.000191 8.135276 0.227331 -0.038813 27 H -0.000066 0.227331 0.451199 -0.011269 28 H 0.001114 -0.038813 -0.011269 0.573578 Mulliken charges: 1 1 C -0.184204 2 C 0.382382 3 C 0.808972 4 C -0.519257 5 C -0.453835 6 C -0.046890 7 C -0.241987 8 C -0.016169 9 H 0.125359 10 H 0.111009 11 H 0.113747 12 H 0.110737 13 H 0.140875 14 O -0.471561 15 C 0.836975 16 C -0.727372 17 C -0.264295 18 C -0.117472 19 C -0.243966 20 C 0.065483 21 H 0.123352 22 H 0.105864 23 H 0.105445 24 H 0.106725 25 H 0.120092 26 O -0.403049 27 H 0.283649 28 H 0.149392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034812 2 C 0.382382 3 C 0.808972 4 C -0.378383 5 C -0.343098 6 C 0.066857 7 C -0.130978 8 C 0.109190 14 O -0.471561 15 C 0.836975 16 C -0.607280 17 C -0.157570 18 C -0.012027 19 C -0.138102 20 C 0.188835 26 O -0.119400 Electronic spatial extent (au): = 3738.7325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1184 Y= 2.1640 Z= 1.2298 Tot= 2.7288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0867 YY= -92.7699 ZZ= -90.2188 XY= -1.0585 XZ= -2.3309 YZ= -3.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2718 YY= -4.4115 ZZ= -1.8603 XY= -1.0585 XZ= -2.3309 YZ= -3.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.4545 YYY= 23.6534 ZZZ= 16.0816 XYY= -0.5731 XXY= 26.1391 XXZ= -29.4061 XZZ= 6.0488 YZZ= -17.5808 YYZ= 23.3391 XYZ= 5.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.4138 YYYY= -988.9930 ZZZZ= -599.8286 XXXY= 37.1165 XXXZ= 33.0116 YYYX= -31.9837 YYYZ= -20.4983 ZZZX= -43.6764 ZZZY= -27.4888 XXYY= -673.6645 XXZZ= -675.6787 YYZZ= -246.0536 XXYZ= -1.0993 YYXZ= 1.6589 ZZXY= 16.9850 N-N= 1.010783994490D+03 E-N=-3.632358276902D+03 KE= 6.885119466041D+02 B after Tr= -0.068923 0.032145 0.069390 Rot= 0.999917 0.003342 -0.009836 0.007662 Ang= 1.48 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=1.54769926 B2=1.49046378 B3=1.40032367 B4=1.38997871 B5=1.39184861 B6=1.39421359 B7=1.40180025 B8=1.08215895 B9=1.08318933 B10=1.08349011 B11=1.08311745 B12=1.07937168 B13=1.22063027 B14=1.52281029 B15=1.39777065 B16=1.38999847 B17=1.39293628 B18=1.39055863 B19=1.39426316 B20=1.08128251 B21=1.08368803 B22=1.08338749 B23=1.08351176 B24=1.08368151 B25=1.42121839 B26=0.96455358 B27=1.09457168 A1=121.58407667 A2=123.04152077 A3=120.22798937 A4=120.21220872 A5=119.97800422 A6=119.06452517 A7=118.83610998 A8=119.97039781 A9=120.01267239 A10=119.71411276 A11=119.45991369 A12=117.39144406 A13=111.29379858 A14=119.62168622 A15=120.5335256 A16=120.20969665 A17=119.48232406 A18=119.04623438 A19=119.67087559 A20=119.52218956 A21=120.29016976 A22=120.14204825 A23=119.88944141 A24=113.16738648 A25=108.57844987 A26=104.21546693 D1=14.38457906 D2=177.93798691 D3=0.82125126 D4=-0.41361918 D5=-0.513038 D6=179.97961259 D7=-179.51293515 D8=179.76000197 D9=-179.39653956 D10=-179.40723242 D11=179.95007518 D12=-81.92310246 D13=-52.91965263 D14=-178.7971369 D15=0.09258535 D16=0.15432918 D17=-0.30227945 D18=-179.35168214 D19=-179.912493 D20=179.97741549 D21=-179.72142848 D22=179.5016299 D23=42.33446772 D24=68.58986719 D25=161.69111171 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin P (PCM=ethanol)\\0,1\C,0.11025956 39,-0.0450547617,-0.0830356803\C,0.0193563168,-0.0648822281,1.46186446 67\C,1.2394966503,-0.0140282631,2.3163547886\C,2.501057586,0.344236277 ,1.825420062\C,3.5920882903,0.4138129142,2.6838208522\C,3.4413840247,0 .1112397673,4.0339987193\C,2.1910458516,-0.2546715762,4.5305819213\C,1 .0981186519,-0.3104795099,3.6791360821\H,0.1214725368,-0.5865865808,4. 0546294168\H,2.0718750989,-0.4934243919,5.5803888307\H,4.2956787966,0. 1591298041,4.6987075252\H,4.5620676921,0.7013175759,2.2970076631\H,2.6 337112218,0.5721415015,0.7787560989\O,-1.094297013,-0.1230775219,1.958 1786948\C,0.2732368721,1.3746290469,-0.609236642\C,-0.6320459696,2.364 8871599,-0.2172996217\C,-0.5158931557,3.6611116986,-0.7055682037\C,0.5 059970778,3.9862573072,-1.5945519925\C,1.4061359508,3.0035291619,-1.99 16019892\C,1.2917346738,1.7038395247,-1.502686388\H,1.9912627958,0.943 1670961,-1.8208211574\H,2.2019451497,3.2445092349,-2.6865811717\H,0.59 66787513,4.9964187827,-1.9754444607\H,-1.2258811342,4.417388325,-0.392 5818201\H,-1.4337713199,2.1221118844,0.4702047443\O,1.1489365616,-0.87 04610627,-0.592659316\H,0.9155924992,-1.7924621052,-0.4319476379\H,-0. 862162485,-0.42280102,-0.4143818416\\Version=ES64L-G16RevC.01\State=1- A\HF=-691.3688158\RMSD=8.278e-09\RMSF=2.128e-06\Dipole=1.056322,-0.191 0367,0.0162074\Quadrupole=-3.1732768,2.5431962,0.6300807,-1.1607342,3. 9107073,-1.9853948\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 16 hours 25 minutes 56.0 seconds. Elapsed time: 0 days 1 hours 22 minutes 32.7 seconds. File lengths (MBytes): RWF= 254 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:12:23 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.chk" -------------------------------- C14H12O2 benzoin P (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1102595639,-0.0450547617,-0.0830356803 C,0,0.0193563168,-0.0648822281,1.4618644667 C,0,1.2394966503,-0.0140282631,2.3163547886 C,0,2.501057586,0.344236277,1.825420062 C,0,3.5920882903,0.4138129142,2.6838208522 C,0,3.4413840247,0.1112397673,4.0339987193 C,0,2.1910458516,-0.2546715762,4.5305819213 C,0,1.0981186519,-0.3104795099,3.6791360821 H,0,0.1214725368,-0.5865865808,4.0546294168 H,0,2.0718750989,-0.4934243919,5.5803888307 H,0,4.2956787966,0.1591298041,4.6987075252 H,0,4.5620676921,0.7013175759,2.2970076631 H,0,2.6337112218,0.5721415015,0.7787560989 O,0,-1.094297013,-0.1230775219,1.9581786948 C,0,0.2732368721,1.3746290469,-0.609236642 C,0,-0.6320459696,2.3648871599,-0.2172996217 C,0,-0.5158931557,3.6611116986,-0.7055682037 C,0,0.5059970778,3.9862573072,-1.5945519925 C,0,1.4061359508,3.0035291619,-1.9916019892 C,0,1.2917346738,1.7038395247,-1.502686388 H,0,1.9912627958,0.9431670961,-1.8208211574 H,0,2.2019451497,3.2445092349,-2.6865811717 H,0,0.5966787513,4.9964187827,-1.9754444607 H,0,-1.2258811342,4.417388325,-0.3925818201 H,0,-1.4337713199,2.1221118844,0.4702047443 O,0,1.1489365616,-0.8704610627,-0.592659316 H,0,0.9155924992,-1.7924621052,-0.4319476379 H,0,-0.862162485,-0.42280102,-0.4143818416 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4212 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4003 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0794 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3942 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3978 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3906 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0813 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9646 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2938 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 113.1674 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.2155 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.8354 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1928 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5841 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.3914 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0245 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.0415 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8766 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0645 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.228 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3117 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4599 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2122 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7141 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0733 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.978 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0093 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0127 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9162 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1133 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9704 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5951 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8361 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5686 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.6217 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.3145 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0462 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5335 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8894 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.5767 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2097 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6481 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.142 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.4823 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2273 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2902 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.39 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0877 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.5222 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3373 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6709 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9907 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.5784 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -81.9231 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 98.027 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 42.3345 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -137.7155 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 161.6911 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -18.3588 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -52.9197 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 128.6206 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -179.0391 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 2.5011 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 61.0042 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -117.4556 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 68.5899 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -166.361 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -47.4456 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 14.3846 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -167.1471 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -165.5637 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 12.9047 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.938 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.8316 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.513 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.7174 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.7315 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.4485 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2004 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9796 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.8213 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3965 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.4072 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.375 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4136 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.5275 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.805 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2539 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.2989 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.82 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.76 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1212 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6057 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5775 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5129 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.3039 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.7971 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.0068 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3023 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.5016 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.7358 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.8832 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.2673 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.3517 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0926 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.969 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.7119 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1644 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1543 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.988 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7214 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1123 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.189 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6996 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9774 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.1341 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0233 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.5945 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9125 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110260 -0.045055 -0.083036 2 6 0 0.019356 -0.064882 1.461864 3 6 0 1.239497 -0.014028 2.316355 4 6 0 2.501058 0.344236 1.825420 5 6 0 3.592088 0.413813 2.683821 6 6 0 3.441384 0.111240 4.033999 7 6 0 2.191046 -0.254672 4.530582 8 6 0 1.098119 -0.310480 3.679136 9 1 0 0.121473 -0.586587 4.054629 10 1 0 2.071875 -0.493424 5.580389 11 1 0 4.295679 0.159130 4.698708 12 1 0 4.562068 0.701318 2.297008 13 1 0 2.633711 0.572142 0.778756 14 8 0 -1.094297 -0.123078 1.958179 15 6 0 0.273237 1.374629 -0.609237 16 6 0 -0.632046 2.364887 -0.217300 17 6 0 -0.515893 3.661112 -0.705568 18 6 0 0.505997 3.986257 -1.594552 19 6 0 1.406136 3.003529 -1.991602 20 6 0 1.291735 1.703840 -1.502686 21 1 0 1.991263 0.943167 -1.820821 22 1 0 2.201945 3.244509 -2.686581 23 1 0 0.596679 4.996419 -1.975444 24 1 0 -1.225881 4.417388 -0.392582 25 1 0 -1.433771 2.122112 0.470205 26 8 0 1.148937 -0.870461 -0.592659 27 1 0 0.915592 -1.792462 -0.431948 28 1 0 -0.862162 -0.422801 -0.414382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547699 0.000000 3 C 2.652021 1.490464 0.000000 4 C 3.083775 2.541337 1.400324 0.000000 5 C 4.470927 3.806145 2.419249 1.389979 0.000000 6 C 5.298187 4.284526 2.795407 2.411705 1.391849 7 C 5.065479 3.764211 2.422015 2.787956 2.412533 8 C 3.898750 2.477971 1.401800 2.415192 2.781211 9 H 4.172967 2.646702 2.144621 3.390904 3.863300 10 H 6.010270 4.621550 3.402439 3.871132 3.394736 11 H 6.358026 5.367892 3.878896 3.392744 2.149342 12 H 5.102967 4.681960 3.398760 2.144217 1.083117 13 H 2.737047 2.776200 2.156766 1.079372 2.138417 14 O 2.371413 1.220630 2.363636 3.628027 4.772527 15 C 1.522810 2.534977 3.379514 3.457231 4.773067 16 C 2.525245 3.024516 3.947317 4.251126 5.483293 17 C 3.809893 4.343649 5.071495 5.148743 6.237661 18 C 4.323513 5.098062 5.642295 5.379665 6.371090 19 C 3.823060 4.823353 5.262311 4.779158 5.774478 20 C 2.543604 3.679115 4.187944 3.793056 4.947993 21 H 2.744932 3.959874 4.312493 3.730105 4.809850 22 H 4.687732 5.738063 6.047623 5.372077 6.227885 23 H 5.406872 6.145337 6.628524 6.302066 7.188985 24 H 4.668457 5.008027 5.749250 5.949804 6.978947 25 H 2.717852 2.806762 3.888152 4.525520 5.751317 26 O 1.421218 2.479108 3.033816 3.025034 4.284119 27 H 1.955437 2.715565 3.289515 3.489253 4.662541 28 H 1.094572 2.103683 3.470013 4.112944 5.489912 6 7 8 9 10 6 C 0.000000 7 C 1.394214 0.000000 8 C 2.407212 1.386566 0.000000 9 H 3.392521 2.149379 1.082159 0.000000 10 H 2.152323 1.083189 2.143929 2.478042 0.000000 11 H 1.083490 2.151506 3.388871 4.288931 2.479615 12 H 2.149712 3.394777 3.864318 4.946394 4.290578 13 H 3.385465 3.867269 3.398421 4.287813 4.950431 14 O 4.993630 4.174692 2.793475 2.467396 4.825164 15 C 5.761332 5.722792 4.680829 5.061724 6.710901 16 C 6.304387 6.113454 5.033216 5.246748 7.006734 17 C 7.122158 7.076591 6.132227 6.411603 7.966804 18 C 7.437260 7.638202 6.828202 7.278187 8.602284 19 C 6.986804 7.332860 6.575317 7.148161 8.367015 20 C 6.149166 6.406626 5.562936 6.123669 7.456979 21 H 6.088832 6.466456 5.711293 6.352730 7.539775 22 H 7.517964 8.020712 7.374194 8.028050 9.073690 23 H 8.250499 8.511424 7.771029 8.231498 9.455432 24 H 7.740859 7.598755 6.658273 6.828822 8.406406 25 H 6.364855 5.939281 4.756596 4.754359 6.726408 26 O 5.255951 5.264294 4.308642 4.767972 6.253039 27 H 5.472511 5.349606 4.373854 4.713187 6.258808 28 H 6.212391 5.814036 4.540067 4.578911 6.674642 11 12 13 14 15 11 H 0.000000 12 H 2.476508 0.000000 13 H 4.277702 2.457709 0.000000 14 O 6.053262 5.726159 3.971450 0.000000 15 C 6.769915 5.224335 2.853480 3.271834 0.000000 16 C 7.301710 6.005666 3.856324 3.337117 1.397771 17 C 8.038737 6.600116 4.654564 4.663710 2.420746 18 C 8.283339 6.510513 4.670754 5.662991 2.801004 19 C 7.823063 5.801056 3.885032 5.623931 2.418204 20 C 7.061664 5.112514 2.878649 4.583488 1.394263 21 H 6.959116 4.860457 2.703369 4.993836 2.146092 22 H 8.273196 6.072410 4.397333 6.616619 3.395840 23 H 9.034726 7.240584 5.595476 6.673982 3.884392 24 H 8.633749 7.385352 5.572648 5.114608 3.398923 25 H 7.386483 6.426971 4.363717 2.714808 2.153555 26 O 6.241843 4.740267 2.483231 3.478139 2.409887 27 H 6.446496 5.192583 3.163714 3.541074 3.236436 28 H 7.285990 6.167459 3.825522 2.402658 2.134913 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.412635 1.392936 0.000000 19 C 2.776724 2.404266 1.390559 0.000000 20 C 2.406270 2.780976 2.415627 1.393312 0.000000 21 H 3.387376 3.862233 3.393760 2.148635 1.081283 22 H 3.860388 3.388896 2.149176 1.083688 2.145636 23 H 3.394966 2.152544 1.083387 2.151067 3.398188 24 H 2.143858 1.083512 2.151745 3.388713 3.864462 25 H 1.083682 2.143237 3.391307 3.860371 3.390521 26 O 3.712179 4.829033 5.000487 4.126862 2.734148 27 H 4.441262 5.644952 5.908724 5.067020 3.675879 28 H 2.804104 4.108897 4.764919 4.401425 3.216563 21 22 23 24 25 21 H 0.000000 22 H 2.467813 0.000000 23 H 4.289245 2.480279 0.000000 24 H 4.945715 4.288131 2.482429 0.000000 25 H 4.285974 4.944038 4.285507 2.460876 0.000000 26 O 2.346730 4.735643 6.052881 5.800098 4.093355 27 H 3.251108 5.666494 6.969433 6.568843 4.653738 28 H 3.462077 5.291579 5.825211 4.853885 2.754235 26 27 28 26 O 0.000000 27 H 0.964554 0.000000 28 H 2.068019 2.244258 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 0.633120 -1.185965 1.002151 2 6 0 -0.601231 -1.384331 0.089790 3 6 0 -1.653675 -0.336750 -0.038338 4 6 0 -1.476306 0.981354 0.399895 5 6 0 -2.482029 1.922365 0.212649 6 6 0 -3.678889 1.556552 -0.396407 7 6 0 -3.868142 0.244567 -0.828504 8 6 0 -2.860680 -0.692387 -0.656160 9 1 0 -2.993672 -1.711922 -0.993696 10 1 0 -4.799832 -0.043218 -1.300132 11 1 0 -4.463603 2.290919 -0.533811 12 1 0 -2.332139 2.941928 0.546068 13 1 0 -0.556757 1.275993 0.882244 14 8 0 -0.681713 -2.435519 -0.525406 15 6 0 1.708092 -0.361539 0.306660 16 6 0 2.163201 -0.745620 -0.957903 17 6 0 3.161325 -0.021363 -1.599226 18 6 0 3.720768 1.096677 -0.984993 19 6 0 3.275136 1.479953 0.275231 20 6 0 2.274228 0.755639 0.919336 21 1 0 1.937176 1.055544 1.901998 22 1 0 3.706950 2.345293 0.764214 23 1 0 4.498873 1.661270 -1.484508 24 1 0 3.503683 -0.332193 -2.579111 25 1 0 1.738430 -1.616505 -1.443180 26 8 0 0.312679 -0.600420 2.256868 27 1 0 -0.198444 -1.236452 2.771243 28 1 0 1.022106 -2.198067 1.151907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428891 0.3411106 0.3162263 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7839944898 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632227/Gau-19338.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. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2043 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 7.99D-15 for 1287 1279. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815761 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.16798513D+03 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.27D+02 6.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.77D+01 8.38D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 5.95D-01 7.27D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.41D-03 4.20D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 6.04D-06 1.81D-04. 80 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.01D-08 6.25D-06. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.44D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 2.12D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 229.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14690 -19.13061 -10.27667 -10.24816 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19032 -10.18896 -10.18558 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87549 -0.87035 Alpha occ. eigenvalues -- -0.79069 -0.77359 -0.76341 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64772 -0.62177 -0.62045 -0.60029 -0.57082 Alpha occ. eigenvalues -- -0.55210 -0.52652 -0.51125 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46781 -0.45797 -0.45326 -0.44428 -0.44289 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41151 -0.38479 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35924 -0.35595 -0.35209 Alpha occ. eigenvalues -- -0.32108 -0.28060 -0.27149 -0.26983 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07994 -0.02812 -0.02372 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03294 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05260 Alpha virt. eigenvalues -- 0.05748 0.06388 0.07215 0.07428 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10852 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12287 0.12495 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14040 0.14221 0.14641 Alpha virt. eigenvalues -- 0.14838 0.15551 0.15928 0.16113 0.16647 Alpha virt. eigenvalues -- 0.16741 0.17587 0.17840 0.17974 0.18394 Alpha virt. eigenvalues -- 0.18917 0.19116 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20116 0.20567 0.20787 0.21319 0.21770 Alpha virt. eigenvalues -- 0.22138 0.22403 0.22795 0.23096 0.23158 Alpha virt. eigenvalues -- 0.23500 0.23877 0.24165 0.24241 0.24900 Alpha virt. eigenvalues -- 0.25058 0.26056 0.26400 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27580 0.28073 0.28555 0.28675 Alpha virt. eigenvalues -- 0.29824 0.30272 0.30951 0.31788 0.32029 Alpha virt. eigenvalues -- 0.32288 0.32564 0.32986 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34444 0.35872 0.36319 0.37460 0.38500 Alpha virt. eigenvalues -- 0.38915 0.41846 0.42521 0.43369 0.45015 Alpha virt. eigenvalues -- 0.45328 0.46569 0.47269 0.48500 0.49321 Alpha virt. eigenvalues -- 0.49673 0.50457 0.50780 0.50838 0.51283 Alpha virt. eigenvalues -- 0.51987 0.52290 0.52538 0.52906 0.53344 Alpha virt. eigenvalues -- 0.53759 0.54801 0.55141 0.55572 0.57162 Alpha virt. eigenvalues -- 0.57488 0.58885 0.59921 0.60355 0.60744 Alpha virt. eigenvalues -- 0.61005 0.62475 0.62684 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64629 0.65085 0.65488 Alpha virt. eigenvalues -- 0.66064 0.66693 0.66986 0.67863 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70273 0.70556 0.70667 0.71114 Alpha virt. eigenvalues -- 0.72113 0.72911 0.73812 0.74647 0.75630 Alpha virt. eigenvalues -- 0.75828 0.76333 0.76765 0.77047 0.78235 Alpha virt. eigenvalues -- 0.79213 0.79692 0.79920 0.80278 0.80882 Alpha virt. eigenvalues -- 0.80988 0.81488 0.81548 0.82197 0.83058 Alpha virt. eigenvalues -- 0.83236 0.83896 0.84354 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86145 0.87889 0.89315 0.90063 0.92102 Alpha virt. eigenvalues -- 0.93167 0.95389 0.96510 0.99069 0.99498 Alpha virt. eigenvalues -- 1.01496 1.02872 1.03205 1.04358 1.06106 Alpha virt. eigenvalues -- 1.06858 1.07986 1.08547 1.11037 1.11981 Alpha virt. eigenvalues -- 1.13372 1.14844 1.15393 1.15865 1.16946 Alpha virt. eigenvalues -- 1.17484 1.18773 1.19287 1.20281 1.21859 Alpha virt. eigenvalues -- 1.22067 1.22727 1.23531 1.25248 1.25713 Alpha virt. eigenvalues -- 1.27555 1.28332 1.28709 1.29799 1.30378 Alpha virt. eigenvalues -- 1.31771 1.32687 1.33029 1.33336 1.33824 Alpha virt. eigenvalues -- 1.34271 1.34934 1.35698 1.36365 1.37442 Alpha virt. eigenvalues -- 1.38145 1.39167 1.40376 1.42773 1.43325 Alpha virt. eigenvalues -- 1.46053 1.47103 1.48143 1.48401 1.51035 Alpha virt. eigenvalues -- 1.51643 1.52980 1.54473 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57553 1.58116 1.59190 1.60371 1.61740 Alpha virt. eigenvalues -- 1.62631 1.63903 1.65042 1.66113 1.67053 Alpha virt. eigenvalues -- 1.68673 1.72179 1.75229 1.75977 1.76483 Alpha virt. eigenvalues -- 1.78390 1.78901 1.79986 1.81227 1.83003 Alpha virt. eigenvalues -- 1.85159 1.86315 1.91573 1.93127 1.95770 Alpha virt. eigenvalues -- 1.96381 1.98506 1.99956 2.00637 2.02852 Alpha virt. eigenvalues -- 2.07121 2.10403 2.12501 2.15835 2.17977 Alpha virt. eigenvalues -- 2.20519 2.21672 2.23184 2.24760 2.30406 Alpha virt. eigenvalues -- 2.33700 2.34529 2.34784 2.35686 2.38778 Alpha virt. eigenvalues -- 2.42756 2.44687 2.47925 2.54675 2.58793 Alpha virt. eigenvalues -- 2.60941 2.62334 2.63681 2.64532 2.65899 Alpha virt. eigenvalues -- 2.66474 2.66746 2.66896 2.68290 2.70226 Alpha virt. eigenvalues -- 2.73346 2.74457 2.75408 2.75692 2.76807 Alpha virt. eigenvalues -- 2.77721 2.78894 2.81955 2.82935 2.83573 Alpha virt. eigenvalues -- 2.83769 2.84585 2.85328 2.87311 2.89314 Alpha virt. eigenvalues -- 2.90162 2.92665 2.94285 2.94628 2.97862 Alpha virt. eigenvalues -- 2.98404 2.99592 3.02895 3.05997 3.07647 Alpha virt. eigenvalues -- 3.09194 3.10451 3.11571 3.11915 3.12242 Alpha virt. eigenvalues -- 3.14039 3.16019 3.16779 3.17742 3.17976 Alpha virt. eigenvalues -- 3.19548 3.21981 3.23137 3.26455 3.28306 Alpha virt. eigenvalues -- 3.28545 3.29589 3.29957 3.30083 3.30768 Alpha virt. eigenvalues -- 3.31926 3.32630 3.33094 3.33662 3.36491 Alpha virt. eigenvalues -- 3.39128 3.39467 3.41013 3.42486 3.43290 Alpha virt. eigenvalues -- 3.44788 3.46032 3.47342 3.48157 3.48761 Alpha virt. eigenvalues -- 3.49937 3.51130 3.51925 3.54842 3.55161 Alpha virt. eigenvalues -- 3.56975 3.57364 3.57998 3.58390 3.59136 Alpha virt. eigenvalues -- 3.60813 3.61851 3.62126 3.62837 3.63784 Alpha virt. eigenvalues -- 3.65150 3.65505 3.66438 3.68171 3.68829 Alpha virt. eigenvalues -- 3.70125 3.71018 3.74223 3.75055 3.75498 Alpha virt. eigenvalues -- 3.76002 3.76463 3.77538 3.79011 3.80163 Alpha virt. eigenvalues -- 3.83103 3.86058 3.86981 3.87217 3.88972 Alpha virt. eigenvalues -- 3.89953 3.91137 3.92089 3.92738 3.93880 Alpha virt. eigenvalues -- 3.94461 3.95637 3.96975 3.97303 4.02131 Alpha virt. eigenvalues -- 4.03593 4.07323 4.09176 4.10552 4.11740 Alpha virt. eigenvalues -- 4.16916 4.18350 4.26303 4.33174 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56108 4.58288 4.64979 4.66253 Alpha virt. eigenvalues -- 4.82180 4.83081 4.86499 4.91574 5.12320 Alpha virt. eigenvalues -- 5.15565 5.29122 5.29533 5.42241 5.51509 Alpha virt. eigenvalues -- 5.85969 6.05273 6.82240 6.87785 6.91170 Alpha virt. eigenvalues -- 7.01532 7.05303 7.06508 7.20251 7.25719 Alpha virt. eigenvalues -- 7.29207 7.36732 23.66669 23.68673 23.90419 Alpha virt. eigenvalues -- 23.97427 24.00282 24.00324 24.05300 24.07912 Alpha virt. eigenvalues -- 24.09868 24.10805 24.13318 24.14020 24.19475 Alpha virt. eigenvalues -- 24.20928 50.02285 50.05055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600892 -1.305539 0.308372 -0.138627 -0.187736 0.019846 2 C -1.305539 8.431385 -1.973903 0.373775 0.230578 -0.068510 3 C 0.308372 -1.973903 10.019270 -0.134664 0.036349 -1.005818 4 C -0.138627 0.373775 -0.134664 8.784293 -1.111383 0.282595 5 C -0.187736 0.230578 0.036349 -1.111383 8.964857 -0.210201 6 C 0.019846 -0.068510 -1.005818 0.282595 -0.210201 5.636015 7 C -0.112153 -0.076431 0.542788 -0.375394 0.774080 -0.042340 8 C 0.059264 -0.290256 -2.702893 -1.623312 -2.486301 1.134773 9 H 0.006280 -0.006780 -0.126893 0.004015 -0.011765 0.033636 10 H 0.000292 0.003247 0.022340 -0.007367 0.022561 -0.080355 11 H -0.000055 0.001094 -0.001209 0.021205 -0.068772 0.447488 12 H 0.001566 -0.000765 0.043443 -0.066813 0.438892 -0.090061 13 H 0.017489 0.026142 -0.129892 0.460513 -0.039246 0.021024 14 O -0.039083 0.402724 0.084665 -0.041361 -0.002817 -0.010419 15 C -2.062829 0.611734 -0.276380 0.344697 0.179906 -0.028099 16 C 0.496649 -0.173274 -0.133719 0.444002 0.153235 -0.005545 17 C -0.531882 0.154626 -0.066335 0.089160 0.016330 -0.002663 18 C 0.113703 -0.015935 0.024368 -0.013114 -0.010331 -0.000049 19 C -0.470142 -0.129190 0.047142 -0.055882 0.049356 -0.000820 20 C 0.675809 -0.121760 0.384011 -0.562184 -0.241549 0.014806 21 H 0.028471 -0.016598 -0.007199 0.002817 0.004431 0.000387 22 H 0.001220 0.001881 -0.000790 0.000266 -0.000315 0.000002 23 H 0.000302 -0.000296 0.000258 -0.000253 -0.000094 -0.000004 24 H 0.003504 -0.000939 0.000500 -0.000190 -0.000121 0.000004 25 H -0.002701 0.035416 -0.012211 0.006771 0.000058 -0.000087 26 O 0.067664 -0.276830 0.190787 -0.136334 -0.032752 -0.000266 27 H 0.176484 -0.044849 0.032127 -0.032874 -0.015579 0.001687 28 H 0.457145 -0.153130 0.026516 0.004901 0.002167 -0.000137 7 8 9 10 11 12 1 C -0.112153 0.059264 0.006280 0.000292 -0.000055 0.001566 2 C -0.076431 -0.290256 -0.006780 0.003247 0.001094 -0.000765 3 C 0.542788 -2.702893 -0.126893 0.022340 -0.001209 0.043443 4 C -0.375394 -1.623312 0.004015 -0.007367 0.021205 -0.066813 5 C 0.774080 -2.486301 -0.011765 0.022561 -0.068772 0.438892 6 C -0.042340 1.134773 0.033636 -0.080355 0.447488 -0.090061 7 C 5.997956 -0.866185 -0.054774 0.447785 -0.079957 0.020055 8 C -0.866185 12.578386 0.494264 -0.064440 0.023047 -0.001938 9 H -0.054774 0.494264 0.534246 -0.005315 -0.000325 0.000088 10 H 0.447785 -0.064440 -0.005315 0.555528 -0.005040 -0.000340 11 H -0.079957 0.023047 -0.000325 -0.005040 0.554126 -0.005045 12 H 0.020055 -0.001938 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003471 -0.005199 -0.000289 0.000098 -0.000370 -0.004263 14 O 0.025305 -0.138996 0.010370 0.000127 0.000001 0.000034 15 C 0.104213 -0.314791 -0.000582 -0.000099 0.000067 -0.000195 16 C -0.050119 -0.382153 -0.001552 0.000020 -0.000050 -0.000256 17 C -0.012209 -0.106486 -0.000314 0.000019 -0.000016 -0.000036 18 C -0.001983 0.009355 -0.000017 -0.000001 0.000002 0.000000 19 C 0.000588 0.011940 0.000005 -0.000003 0.000005 0.000337 20 C 0.004638 0.562418 0.000532 -0.000054 0.000046 -0.000072 21 H -0.000041 -0.002771 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000125 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000266 -0.006131 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000012 0.107348 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002260 0.029628 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001649 -0.002268 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017489 -0.039083 -2.062829 0.496649 -0.531882 0.113703 2 C 0.026142 0.402724 0.611734 -0.173274 0.154626 -0.015935 3 C -0.129892 0.084665 -0.276380 -0.133719 -0.066335 0.024368 4 C 0.460513 -0.041361 0.344697 0.444002 0.089160 -0.013114 5 C -0.039246 -0.002817 0.179906 0.153235 0.016330 -0.010331 6 C 0.021024 -0.010419 -0.028099 -0.005545 -0.002663 -0.000049 7 C -0.003471 0.025305 0.104213 -0.050119 -0.012209 -0.001983 8 C -0.005199 -0.138996 -0.314791 -0.382153 -0.106486 0.009355 9 H -0.000289 0.010370 -0.000582 -0.001552 -0.000314 -0.000017 10 H 0.000098 0.000127 -0.000099 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000067 -0.000050 -0.000016 0.000002 12 H -0.004263 0.000034 -0.000195 -0.000256 -0.000036 0.000000 13 H 0.542304 -0.000084 -0.011399 -0.007944 -0.000515 -0.001034 14 O -0.000084 8.221540 -0.084999 0.001649 0.034437 -0.000482 15 C -0.011399 -0.084999 9.133477 -1.166281 0.388666 -0.832847 16 C -0.007944 0.001649 -1.166281 9.184985 -0.507012 0.459494 17 C -0.000515 0.034437 0.388666 -0.507012 6.988131 0.069251 18 C -0.001034 -0.000482 -0.832847 0.459494 0.069251 5.492742 19 C -0.004592 0.007031 0.473462 -0.514126 0.814725 0.109862 20 C 0.007437 -0.004324 -1.213677 -1.616495 -1.407683 0.368365 21 H 0.001230 -0.000027 -0.132570 0.013851 -0.009238 0.029923 22 H 0.000008 -0.000006 0.026013 -0.012155 0.027487 -0.082998 23 H 0.000002 0.000000 -0.007582 0.033141 -0.088034 0.460703 24 H 0.000002 -0.000017 0.024792 -0.075603 0.455940 -0.082000 25 H 0.000009 -0.000524 -0.085641 0.441020 -0.064077 0.025946 26 O -0.008676 0.006436 0.181812 0.221512 0.028395 -0.005017 27 H 0.000013 -0.000963 -0.090063 -0.005623 -0.002715 0.000917 28 H -0.000170 0.001344 0.002223 -0.070281 -0.003658 -0.001353 19 20 21 22 23 24 1 C -0.470142 0.675809 0.028471 0.001220 0.000302 0.003504 2 C -0.129190 -0.121760 -0.016598 0.001881 -0.000296 -0.000939 3 C 0.047142 0.384011 -0.007199 -0.000790 0.000258 0.000500 4 C -0.055882 -0.562184 0.002817 0.000266 -0.000253 -0.000190 5 C 0.049356 -0.241549 0.004431 -0.000315 -0.000094 -0.000121 6 C -0.000820 0.014806 0.000387 0.000002 -0.000004 0.000004 7 C 0.000588 0.004638 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011940 0.562418 -0.002771 -0.000012 0.000000 -0.000125 9 H 0.000005 0.000532 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000072 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004592 0.007437 0.001230 0.000008 0.000002 0.000002 14 O 0.007031 -0.004324 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473462 -1.213677 -0.132570 0.026013 -0.007582 0.024792 16 C -0.514126 -1.616495 0.013851 -0.012155 0.033141 -0.075603 17 C 0.814725 -1.407683 -0.009238 0.027487 -0.088034 0.455940 18 C 0.109862 0.368365 0.029923 -0.082998 0.460703 -0.082000 19 C 7.027968 -1.561244 -0.055033 0.462371 -0.079950 0.026222 20 C -1.561244 10.502304 0.489568 -0.080467 0.024822 -0.009513 21 H -0.055033 0.489568 0.531779 -0.005105 -0.000358 0.000081 22 H 0.462371 -0.080467 -0.005105 0.562181 -0.005160 -0.000367 23 H -0.079950 0.024822 -0.000358 -0.005160 0.562437 -0.005015 24 H 0.026222 -0.009513 0.000081 -0.000367 -0.005015 0.561305 25 H -0.011965 0.018423 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098874 -0.367997 0.004457 -0.000020 -0.000009 0.000025 27 H -0.020855 0.025113 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017880 0.043244 -0.000060 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002701 0.067664 0.176484 0.457145 2 C 0.035416 -0.276830 -0.044849 -0.153130 3 C -0.012211 0.190787 0.032127 0.026516 4 C 0.006771 -0.136334 -0.032874 0.004901 5 C 0.000058 -0.032752 -0.015579 0.002167 6 C -0.000087 -0.000266 0.001687 -0.000137 7 C 0.000266 -0.000012 -0.002260 0.001649 8 C -0.006131 0.107348 0.029628 -0.002268 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008676 0.000013 -0.000170 14 O -0.000524 0.006436 -0.000963 0.001344 15 C -0.085641 0.181812 -0.090063 0.002223 16 C 0.441020 0.221512 -0.005623 -0.070281 17 C -0.064077 0.028395 -0.002715 -0.003658 18 C 0.025946 -0.005017 0.000917 -0.001353 19 C -0.011965 0.098874 -0.020855 0.017880 20 C 0.018423 -0.367997 0.025113 0.043244 21 H -0.000301 0.004457 -0.001041 -0.000060 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539858 0.000191 -0.000066 0.001114 26 O 0.000191 8.135276 0.227331 -0.038813 27 H -0.000066 0.227331 0.451199 -0.011269 28 H 0.001114 -0.038813 -0.011269 0.573578 Mulliken charges: 1 1 C -0.184204 2 C 0.382382 3 C 0.808972 4 C -0.519257 5 C -0.453836 6 C -0.046891 7 C -0.241987 8 C -0.016168 9 H 0.125358 10 H 0.111009 11 H 0.113747 12 H 0.110737 13 H 0.140875 14 O -0.471561 15 C 0.836975 16 C -0.727372 17 C -0.264295 18 C -0.117472 19 C -0.243965 20 C 0.065484 21 H 0.123352 22 H 0.105864 23 H 0.105445 24 H 0.106725 25 H 0.120092 26 O -0.403049 27 H 0.283649 28 H 0.149392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034812 2 C 0.382382 3 C 0.808972 4 C -0.378382 5 C -0.343099 6 C 0.066857 7 C -0.130978 8 C 0.109191 14 O -0.471561 15 C 0.836975 16 C -0.607280 17 C -0.157570 18 C -0.012027 19 C -0.138102 20 C 0.188835 26 O -0.119400 APT charges: 1 1 C 0.470857 2 C 1.315960 3 C -0.418094 4 C 0.038395 5 C -0.125259 6 C 0.047186 7 C -0.132210 8 C 0.045218 9 H 0.089532 10 H 0.043103 11 H 0.048533 12 H 0.045407 13 H 0.100963 14 O -1.036662 15 C 0.034931 16 C -0.105857 17 C -0.014981 18 C -0.061928 19 C -0.016423 20 C -0.116035 21 H 0.090472 22 H 0.037577 23 H 0.043206 24 H 0.041305 25 H 0.071110 26 O -0.805482 27 H 0.340696 28 H -0.071520 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399337 2 C 1.315960 3 C -0.418094 4 C 0.139358 5 C -0.079852 6 C 0.095720 7 C -0.089107 8 C 0.134750 14 O -1.036662 15 C 0.034931 16 C -0.034747 17 C 0.026324 18 C -0.018723 19 C 0.021155 20 C -0.025563 26 O -0.464787 Electronic spatial extent (au): = 3738.7325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1184 Y= 2.1640 Z= 1.2298 Tot= 2.7288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0867 YY= -92.7699 ZZ= -90.2188 XY= -1.0585 XZ= -2.3309 YZ= -3.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2718 YY= -4.4115 ZZ= -1.8603 XY= -1.0585 XZ= -2.3309 YZ= -3.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.4544 YYY= 23.6534 ZZZ= 16.0816 XYY= -0.5731 XXY= 26.1391 XXZ= -29.4060 XZZ= 6.0488 YZZ= -17.5808 YYZ= 23.3391 XYZ= 5.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.4142 YYYY= -988.9931 ZZZZ= -599.8286 XXXY= 37.1167 XXXZ= 33.0116 YYYX= -31.9837 YYYZ= -20.4983 ZZZX= -43.6764 ZZZY= -27.4888 XXYY= -673.6646 XXZZ= -675.6787 YYZZ= -246.0536 XXYZ= -1.0992 YYXZ= 1.6589 ZZXY= 16.9850 N-N= 1.010783994490D+03 E-N=-3.632358273452D+03 KE= 6.885119466805D+02 Exact polarizability: 253.320 5.543 242.967 2.136 22.324 191.619 Approx polarizability: 275.593 9.723 299.240 3.023 35.082 232.528 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -4.5619 -2.7211 -0.0007 -0.0004 -0.0002 8.4233 Low frequencies --- 23.4545 30.4229 47.1189 Diagonal vibrational polarizability: 127.9824605 46.7783470 83.1856767 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 -- 23.3500 30.4000 47.1081 Red. masses -- 5.1994 3.8313 4.2856 Frc consts -- 0.0017 0.0021 0.0056 IR Inten -- 1.8286 0.1505 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.01 -0.03 0.02 -0.01 0.08 0.03 2 6 0.01 0.07 -0.09 0.00 -0.00 0.02 0.00 0.05 0.02 3 6 -0.04 0.03 -0.02 0.01 0.01 0.02 -0.03 0.02 0.01 4 6 -0.05 0.04 -0.05 -0.04 -0.03 0.17 -0.14 -0.01 0.14 5 6 -0.10 0.00 0.02 -0.03 -0.02 0.17 -0.18 -0.05 0.13 6 6 -0.14 -0.05 0.13 0.03 0.03 0.01 -0.11 -0.07 -0.00 7 6 -0.12 -0.06 0.16 0.09 0.08 -0.14 0.00 -0.04 -0.14 8 6 -0.07 -0.02 0.08 0.07 0.06 -0.13 0.04 0.00 -0.12 9 1 -0.06 -0.03 0.10 0.11 0.10 -0.25 0.13 0.02 -0.22 10 1 -0.15 -0.10 0.24 0.14 0.12 -0.27 0.06 -0.05 -0.25 11 1 -0.18 -0.08 0.19 0.04 0.04 0.00 -0.14 -0.10 -0.01 12 1 -0.11 0.01 0.00 -0.07 -0.05 0.29 -0.27 -0.07 0.24 13 1 -0.02 0.08 -0.13 -0.10 -0.07 0.30 -0.20 -0.00 0.24 14 8 0.07 0.12 -0.18 -0.00 0.01 0.01 0.05 0.06 0.01 15 6 0.03 -0.00 -0.01 -0.00 -0.02 0.00 0.01 0.03 -0.01 16 6 0.16 -0.11 0.07 0.08 -0.12 0.06 -0.08 0.05 -0.04 17 6 0.21 -0.16 0.10 0.05 -0.10 0.03 -0.03 -0.02 -0.05 18 6 0.14 -0.09 0.05 -0.06 0.00 -0.06 0.10 -0.10 -0.02 19 6 0.01 0.02 -0.03 -0.15 0.10 -0.12 0.19 -0.12 0.01 20 6 -0.04 0.06 -0.06 -0.12 0.09 -0.09 0.14 -0.05 0.02 21 1 -0.14 0.14 -0.12 -0.18 0.16 -0.13 0.21 -0.06 0.05 22 1 -0.05 0.07 -0.07 -0.24 0.18 -0.19 0.29 -0.18 0.04 23 1 0.18 -0.13 0.07 -0.09 0.01 -0.09 0.14 -0.16 -0.02 24 1 0.32 -0.24 0.16 0.12 -0.18 0.08 -0.11 -0.01 -0.08 25 1 0.22 -0.16 0.11 0.17 -0.20 0.13 -0.18 0.11 -0.07 26 8 -0.04 0.07 -0.06 0.05 -0.04 0.03 0.01 0.13 0.01 27 1 -0.11 0.10 -0.08 0.02 -0.03 0.02 0.02 0.15 0.04 28 1 -0.06 0.03 -0.02 0.01 -0.03 -0.01 -0.02 0.08 0.07 4 5 6 A A A Frequencies -- 101.7105 135.6613 169.1689 Red. masses -- 7.0902 5.3364 5.3944 Frc consts -- 0.0432 0.0579 0.0910 IR Inten -- 4.7566 0.9884 1.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.15 -0.05 0.04 0.02 0.06 -0.07 0.01 2 6 -0.10 -0.06 0.02 0.04 -0.05 -0.07 0.02 0.09 0.00 3 6 -0.06 -0.02 -0.03 0.11 0.00 -0.22 0.08 0.16 -0.11 4 6 -0.05 -0.03 0.00 0.13 -0.02 -0.13 -0.02 0.19 -0.13 5 6 -0.04 -0.02 0.04 0.07 -0.05 0.13 -0.16 0.07 -0.06 6 6 -0.05 0.01 0.03 -0.00 -0.04 0.26 -0.17 -0.06 0.04 7 6 -0.05 0.03 -0.02 0.03 0.03 0.05 -0.03 -0.06 -0.01 8 6 -0.07 0.01 -0.04 0.09 0.04 -0.18 0.10 0.06 -0.08 9 1 -0.08 0.02 -0.06 0.08 0.08 -0.28 0.19 0.05 -0.08 10 1 -0.05 0.05 -0.04 -0.01 0.05 0.12 -0.02 -0.17 0.04 11 1 -0.04 0.02 0.05 -0.08 -0.07 0.50 -0.28 -0.16 0.14 12 1 -0.04 -0.03 0.08 0.06 -0.09 0.25 -0.27 0.08 -0.05 13 1 -0.05 -0.05 0.02 0.17 -0.04 -0.20 -0.03 0.28 -0.18 14 8 -0.28 -0.19 0.29 0.01 -0.14 0.10 -0.13 0.04 0.11 15 6 -0.01 0.10 -0.13 -0.02 0.01 0.03 0.12 -0.12 0.06 16 6 0.10 0.10 -0.09 -0.04 -0.01 0.03 0.10 -0.09 0.05 17 6 0.22 0.05 0.03 -0.05 -0.01 0.01 -0.01 0.01 -0.01 18 6 0.22 0.01 0.11 -0.04 -0.01 -0.01 -0.10 0.08 -0.05 19 6 0.08 0.04 0.05 -0.01 0.00 -0.00 -0.02 -0.01 0.01 20 6 -0.04 0.08 -0.08 -0.00 0.01 0.02 0.09 -0.11 0.07 21 1 -0.12 0.09 -0.11 0.01 0.02 0.02 0.12 -0.16 0.09 22 1 0.06 0.01 0.11 -0.00 0.01 -0.02 -0.06 0.02 -0.00 23 1 0.33 -0.05 0.22 -0.05 -0.01 -0.03 -0.22 0.18 -0.11 24 1 0.33 0.03 0.08 -0.07 -0.02 0.00 -0.05 0.06 -0.04 25 1 0.13 0.11 -0.14 -0.05 -0.01 0.04 0.15 -0.12 0.06 26 8 0.08 -0.06 -0.09 -0.20 0.16 -0.07 0.12 -0.13 0.05 27 1 0.17 -0.12 -0.08 -0.21 0.19 -0.05 0.04 -0.11 -0.00 28 1 0.10 0.05 -0.22 -0.04 0.07 0.16 -0.06 -0.12 -0.07 7 8 9 A A A Frequencies -- 201.2153 246.8596 260.2780 Red. masses -- 4.1485 4.0285 5.5887 Frc consts -- 0.0990 0.1446 0.2231 IR Inten -- 6.2328 7.6889 65.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 0.01 0.05 -0.00 -0.00 0.02 0.06 2 6 -0.03 -0.03 -0.00 -0.02 -0.01 -0.05 -0.05 -0.01 0.01 3 6 -0.06 -0.05 0.07 -0.10 -0.07 -0.04 -0.12 -0.09 -0.13 4 6 -0.04 -0.05 0.08 -0.05 -0.09 -0.02 -0.03 -0.11 -0.14 5 6 0.00 -0.01 0.03 0.01 -0.02 0.00 0.04 -0.03 -0.03 6 6 0.03 0.04 -0.05 -0.01 0.06 -0.01 -0.04 0.07 0.07 7 6 -0.01 0.03 -0.02 -0.08 0.07 -0.01 -0.13 0.11 -0.02 8 6 -0.07 -0.01 0.05 -0.14 -0.00 -0.03 -0.17 0.02 -0.15 9 1 -0.10 -0.01 0.05 -0.21 0.01 -0.05 -0.27 0.05 -0.21 10 1 -0.00 0.07 -0.06 -0.10 0.13 -0.01 -0.17 0.20 0.02 11 1 0.07 0.08 -0.12 0.04 0.11 -0.01 -0.02 0.11 0.20 12 1 0.03 -0.02 0.03 0.08 -0.04 0.02 0.14 -0.05 0.00 13 1 -0.05 -0.08 0.12 -0.03 -0.15 -0.01 0.02 -0.20 -0.18 14 8 -0.05 -0.03 0.01 0.01 -0.04 0.00 0.15 -0.02 0.01 15 6 0.12 -0.15 -0.02 0.10 0.07 0.12 -0.02 -0.01 0.01 16 6 0.17 -0.09 -0.02 0.09 -0.01 0.14 -0.02 -0.01 0.02 17 6 0.06 0.07 -0.02 0.01 -0.01 0.00 -0.02 0.00 0.02 18 6 -0.09 0.15 -0.02 -0.01 0.07 -0.14 -0.02 -0.00 0.03 19 6 -0.03 -0.01 0.05 0.13 0.06 -0.08 -0.02 -0.01 0.03 20 6 0.08 -0.16 0.04 0.20 0.06 0.06 -0.02 -0.01 0.02 21 1 0.08 -0.24 0.06 0.29 0.11 0.08 -0.02 -0.02 0.02 22 1 -0.11 0.01 0.09 0.17 0.08 -0.15 -0.02 -0.01 0.04 23 1 -0.22 0.30 -0.05 -0.12 0.11 -0.26 -0.02 -0.00 0.04 24 1 0.06 0.16 -0.04 -0.07 -0.07 -0.01 -0.01 0.01 0.02 25 1 0.25 -0.11 -0.05 0.09 -0.05 0.22 -0.01 -0.01 0.01 26 8 -0.02 0.22 -0.13 -0.14 -0.11 0.04 0.36 0.03 0.14 27 1 -0.29 0.44 -0.13 0.32 -0.41 0.12 -0.34 0.42 -0.07 28 1 -0.11 -0.04 0.15 0.01 0.04 -0.06 -0.06 -0.01 -0.03 10 11 12 A A A Frequencies -- 272.2589 371.3044 408.1158 Red. masses -- 1.2039 7.5669 3.2577 Frc consts -- 0.0526 0.6146 0.3197 IR Inten -- 151.0317 6.5226 0.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.04 0.04 0.05 0.01 -0.06 2 6 -0.01 -0.00 0.02 0.13 -0.03 0.07 0.05 -0.00 -0.07 3 6 -0.01 -0.00 -0.01 0.01 0.02 0.00 0.04 0.02 -0.05 4 6 -0.00 -0.00 -0.02 -0.11 0.07 0.01 0.04 0.05 -0.13 5 6 0.00 0.00 -0.01 -0.11 0.10 -0.01 -0.11 -0.03 0.19 6 6 -0.01 0.01 0.01 -0.11 0.15 -0.04 -0.00 0.04 -0.06 7 6 -0.01 0.01 -0.00 -0.06 0.12 0.03 0.05 0.06 -0.13 8 6 -0.01 0.01 -0.02 -0.04 0.10 0.04 -0.08 -0.03 0.20 9 1 -0.02 0.01 -0.03 -0.12 0.10 0.04 -0.21 -0.10 0.46 10 1 -0.02 0.02 0.00 -0.05 0.06 0.05 0.12 0.08 -0.28 11 1 -0.02 0.01 0.04 -0.11 0.14 -0.09 0.03 0.06 -0.14 12 1 0.01 0.00 -0.00 -0.08 0.09 0.01 -0.20 -0.10 0.42 13 1 0.00 -0.00 -0.03 -0.15 0.13 0.05 0.12 0.12 -0.32 14 8 0.03 0.00 -0.00 0.40 -0.12 0.20 0.04 -0.05 0.01 15 6 -0.01 -0.03 -0.03 0.02 -0.09 -0.09 0.01 0.03 0.02 16 6 0.00 -0.02 -0.03 0.04 -0.01 -0.15 -0.03 -0.02 0.04 17 6 0.02 0.00 0.00 0.06 0.05 -0.08 -0.06 -0.03 0.02 18 6 -0.01 0.01 0.02 0.06 0.01 0.01 -0.05 -0.04 0.03 19 6 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 -0.01 -0.01 0.03 20 6 -0.02 -0.04 -0.01 -0.06 -0.08 -0.10 -0.02 0.03 0.04 21 1 -0.04 -0.07 -0.00 -0.13 -0.11 -0.11 -0.03 0.03 0.04 22 1 -0.06 -0.01 0.04 -0.11 -0.04 0.05 0.03 -0.01 0.00 23 1 -0.01 0.02 0.04 0.09 0.03 0.09 -0.05 -0.06 0.01 24 1 0.04 0.02 0.01 0.09 0.12 -0.09 -0.07 -0.03 0.01 25 1 0.02 -0.01 -0.05 0.07 0.02 -0.23 -0.05 -0.04 0.09 26 8 0.01 0.06 -0.00 -0.21 -0.13 0.03 0.06 0.01 -0.08 27 1 0.85 -0.28 0.40 -0.37 -0.19 -0.19 0.13 -0.00 -0.02 28 1 -0.02 0.01 0.06 0.04 -0.03 0.06 0.05 0.00 -0.07 13 14 15 A A A Frequencies -- 414.2798 417.1942 450.7824 Red. masses -- 3.3799 3.4943 4.7002 Frc consts -- 0.3418 0.3583 0.5627 IR Inten -- 1.7849 1.1579 8.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 -0.05 -0.00 0.07 -0.12 0.19 -0.09 2 6 -0.05 0.01 0.07 -0.06 0.01 0.08 -0.04 0.19 -0.03 3 6 -0.04 -0.02 0.06 -0.05 -0.02 0.07 -0.00 0.06 -0.14 4 6 0.07 0.01 -0.11 0.06 0.01 -0.10 0.04 -0.03 0.04 5 6 0.01 -0.03 0.05 0.02 -0.03 0.03 0.06 -0.04 0.08 6 6 0.00 -0.04 0.07 -0.00 -0.04 0.08 0.14 -0.06 -0.06 7 6 0.05 0.01 -0.12 0.05 0.01 -0.11 -0.00 -0.08 0.04 8 6 -0.03 -0.04 0.04 -0.02 -0.03 0.02 -0.02 -0.08 -0.00 9 1 -0.04 -0.05 0.10 -0.02 -0.04 0.05 -0.00 -0.12 0.12 10 1 0.10 0.07 -0.26 0.10 0.07 -0.25 -0.07 -0.04 0.15 11 1 -0.03 -0.06 0.15 -0.03 -0.06 0.17 0.18 -0.03 -0.14 12 1 -0.02 -0.04 0.09 0.00 -0.03 0.05 -0.02 -0.06 0.16 13 1 0.15 0.03 -0.29 0.14 0.03 -0.27 0.03 -0.14 0.12 14 8 -0.03 0.06 -0.02 -0.03 0.07 -0.02 0.06 0.10 0.12 15 6 -0.01 -0.04 -0.02 -0.01 -0.04 -0.03 -0.13 0.10 -0.14 16 6 -0.07 0.10 -0.11 0.15 -0.08 0.02 0.04 -0.07 -0.04 17 6 0.16 -0.04 0.04 -0.06 0.14 -0.10 0.07 -0.06 0.01 18 6 0.06 0.04 -0.03 0.06 0.04 -0.02 -0.14 0.07 -0.03 19 6 -0.09 0.09 -0.10 0.12 -0.09 0.04 0.02 -0.09 0.07 20 6 0.12 -0.12 0.01 -0.11 0.07 -0.13 -0.00 -0.08 0.00 21 1 0.24 -0.21 0.08 -0.25 0.19 -0.21 0.06 -0.23 0.07 22 1 -0.26 0.20 -0.14 0.22 -0.22 0.17 0.13 -0.19 0.16 23 1 0.05 0.07 -0.01 0.07 0.05 0.01 -0.24 0.18 -0.07 24 1 0.28 -0.14 0.11 -0.19 0.26 -0.18 0.23 -0.12 0.08 25 1 -0.17 0.23 -0.25 0.32 -0.18 0.05 0.17 -0.17 0.03 26 8 -0.06 -0.02 0.11 -0.06 -0.01 0.10 -0.02 -0.06 0.07 27 1 -0.17 0.00 0.02 -0.08 -0.03 0.06 -0.06 -0.16 -0.10 28 1 -0.08 -0.01 0.08 -0.06 -0.01 0.08 -0.12 0.17 -0.24 16 17 18 A A A Frequencies -- 461.1601 503.9544 618.5534 Red. masses -- 3.7471 4.8755 5.4931 Frc consts -- 0.4695 0.7296 1.2383 IR Inten -- 3.2456 12.2370 96.6329 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.11 0.08 0.07 -0.10 0.28 0.05 0.11 2 6 -0.00 -0.04 0.07 0.04 0.23 -0.00 0.19 -0.01 0.08 3 6 -0.08 -0.06 0.23 -0.12 -0.02 0.05 0.07 -0.10 -0.03 4 6 0.01 0.04 -0.04 0.01 -0.06 -0.01 -0.06 -0.13 -0.08 5 6 0.02 0.05 -0.10 0.08 -0.02 -0.02 -0.04 -0.09 -0.02 6 6 -0.09 -0.02 0.15 0.06 -0.06 0.07 -0.06 0.10 -0.03 7 6 0.05 0.04 -0.09 -0.01 -0.02 -0.05 -0.01 0.07 0.04 8 6 0.04 0.03 -0.02 -0.07 -0.08 -0.05 -0.00 0.01 -0.02 9 1 0.11 0.08 -0.20 -0.01 -0.06 -0.13 -0.16 0.04 -0.04 10 1 0.15 0.07 -0.29 -0.01 0.10 -0.12 -0.02 0.00 0.09 11 1 -0.16 -0.08 0.30 0.07 -0.04 0.12 -0.04 0.13 -0.01 12 1 0.10 0.09 -0.28 0.12 -0.00 -0.09 0.09 -0.15 0.10 13 1 0.07 0.11 -0.21 0.07 -0.15 -0.07 -0.09 -0.10 -0.04 14 8 0.08 -0.01 0.01 0.03 0.16 0.15 -0.16 0.12 -0.04 15 6 -0.08 0.13 -0.07 0.22 -0.11 0.08 0.08 0.10 -0.12 16 6 -0.01 -0.04 0.03 -0.02 -0.03 -0.02 -0.01 -0.06 -0.15 17 6 0.01 -0.09 0.04 -0.10 0.01 -0.06 0.03 -0.08 -0.08 18 6 -0.14 0.02 -0.02 0.04 -0.14 0.11 -0.15 -0.05 0.06 19 6 0.03 -0.04 0.06 -0.11 0.06 -0.00 -0.01 0.01 0.10 20 6 0.01 0.00 0.07 -0.02 0.01 0.04 -0.02 0.04 0.03 21 1 0.09 -0.11 0.12 -0.21 0.09 -0.04 -0.06 -0.16 0.08 22 1 0.15 -0.11 0.07 -0.25 0.22 -0.15 0.15 -0.06 0.07 23 1 -0.20 0.07 -0.07 0.10 -0.20 0.15 -0.12 -0.05 0.11 24 1 0.12 -0.16 0.10 -0.24 0.20 -0.16 0.25 -0.03 -0.02 25 1 0.05 -0.13 0.15 -0.23 0.09 -0.07 0.01 -0.14 -0.02 26 8 0.02 -0.02 -0.13 -0.04 -0.04 -0.12 -0.09 0.02 0.10 27 1 0.03 -0.05 -0.15 0.04 -0.15 -0.18 -0.14 -0.11 -0.11 28 1 0.17 0.08 -0.17 -0.13 -0.02 -0.17 0.46 0.13 0.22 19 20 21 A A A Frequencies -- 631.8089 634.7701 656.1724 Red. masses -- 6.4020 6.4183 5.7772 Frc consts -- 1.5057 1.5237 1.4656 IR Inten -- 1.2088 0.0747 75.9322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.01 0.01 0.01 0.00 -0.08 0.27 -0.06 2 6 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.04 -0.06 -0.24 3 6 -0.08 -0.10 -0.06 -0.01 -0.01 -0.01 -0.01 0.00 0.04 4 6 -0.29 0.01 -0.13 -0.03 0.00 -0.01 -0.02 0.06 0.08 5 6 -0.05 0.33 0.07 -0.01 0.04 0.01 0.00 0.08 -0.04 6 6 0.09 0.10 0.06 0.01 0.01 0.01 -0.03 -0.03 0.06 7 6 0.32 -0.01 0.13 0.04 -0.00 0.02 0.07 -0.01 -0.02 8 6 0.04 -0.31 -0.07 0.01 -0.04 -0.01 0.03 -0.01 0.08 9 1 -0.12 -0.27 -0.11 -0.01 -0.03 -0.02 0.12 0.02 -0.04 10 1 0.25 0.15 0.17 0.03 0.02 0.02 0.17 0.02 -0.22 11 1 -0.16 -0.19 -0.10 -0.02 -0.02 -0.02 -0.05 -0.07 -0.03 12 1 0.10 0.29 0.15 0.01 0.04 0.01 0.04 0.15 -0.24 13 1 -0.23 -0.17 -0.13 -0.02 -0.02 -0.02 0.02 0.12 -0.03 14 8 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.20 -0.08 15 6 -0.02 0.00 0.02 -0.00 -0.08 -0.11 0.12 0.04 -0.05 16 6 0.01 0.04 0.02 -0.18 -0.26 -0.06 0.07 -0.10 -0.08 17 6 0.02 0.00 -0.02 -0.17 0.01 0.30 -0.03 -0.01 -0.12 18 6 0.01 0.01 -0.03 0.00 0.09 0.12 -0.03 -0.12 0.11 19 6 -0.01 -0.04 -0.02 0.19 0.28 0.07 -0.06 0.07 0.04 20 6 -0.02 -0.00 0.02 0.16 -0.01 -0.27 0.05 -0.01 0.07 21 1 0.01 0.03 0.03 0.04 -0.14 -0.27 -0.14 -0.02 0.01 22 1 0.00 -0.05 -0.01 0.09 0.26 0.20 -0.18 0.24 -0.15 23 1 0.01 0.03 0.01 -0.02 -0.18 -0.21 -0.09 -0.04 0.10 24 1 0.01 -0.05 -0.01 -0.06 0.15 0.29 -0.11 0.26 -0.24 25 1 0.02 0.04 0.03 -0.09 -0.23 -0.19 -0.08 -0.03 -0.08 26 8 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.02 0.25 27 1 0.01 0.03 0.02 -0.02 -0.03 -0.03 -0.06 -0.14 -0.03 28 1 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.09 0.28 -0.05 22 23 24 A A A Frequencies -- 697.2043 711.5415 717.3480 Red. masses -- 1.8698 2.5182 2.1487 Frc consts -- 0.5355 0.7512 0.6515 IR Inten -- 61.4515 56.1796 49.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 2 6 0.02 0.01 -0.01 -0.09 -0.07 0.14 0.09 0.07 -0.10 3 6 0.04 0.02 -0.09 -0.02 0.02 0.00 0.04 -0.03 -0.01 4 6 -0.03 -0.03 0.07 0.03 0.04 -0.04 -0.04 -0.07 0.02 5 6 0.06 0.03 -0.13 0.00 0.02 0.02 -0.01 -0.05 -0.03 6 6 -0.03 -0.02 0.07 0.04 -0.00 -0.05 -0.06 0.03 0.04 7 6 0.05 0.04 -0.13 -0.01 -0.01 -0.00 0.04 0.03 0.01 8 6 -0.04 -0.02 0.08 0.01 0.01 -0.05 0.01 0.00 0.06 9 1 -0.20 -0.12 0.44 -0.05 -0.05 0.16 0.02 0.06 -0.09 10 1 -0.05 -0.03 0.11 -0.14 -0.07 0.29 0.16 0.03 -0.22 11 1 -0.22 -0.14 0.53 -0.07 -0.08 0.19 0.02 0.09 -0.13 12 1 -0.05 -0.04 0.12 -0.16 -0.05 0.31 0.17 -0.01 -0.24 13 1 -0.20 -0.14 0.46 -0.05 -0.03 0.17 0.01 0.01 -0.13 14 8 -0.01 0.00 0.00 0.03 0.01 -0.03 -0.03 0.01 0.03 15 6 -0.00 -0.01 0.01 -0.04 0.08 -0.06 -0.08 0.00 0.00 16 6 -0.01 0.01 0.00 0.08 -0.07 0.01 0.01 0.00 0.06 17 6 0.01 -0.00 0.01 -0.09 0.06 -0.09 -0.08 0.09 0.01 18 6 -0.00 0.01 -0.01 0.04 -0.08 0.06 0.07 0.02 -0.02 19 6 0.01 -0.01 0.00 -0.08 0.11 -0.04 -0.09 0.01 -0.08 20 6 -0.01 0.00 -0.01 0.08 -0.03 0.07 0.01 -0.07 -0.02 21 1 -0.00 0.01 -0.01 0.25 -0.22 0.18 0.28 -0.24 0.12 22 1 0.02 -0.02 0.02 0.03 0.05 -0.03 0.08 -0.19 0.13 23 1 -0.00 0.01 -0.01 0.28 -0.28 0.20 0.39 -0.25 0.18 24 1 0.02 -0.02 0.02 0.03 0.03 -0.04 0.10 -0.17 0.15 25 1 -0.00 0.01 -0.01 0.25 -0.25 0.18 0.30 -0.20 0.17 26 8 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.01 0.01 27 1 0.00 0.01 0.01 -0.02 0.00 -0.03 0.01 -0.00 0.01 28 1 -0.00 -0.01 0.01 0.10 0.04 -0.03 -0.05 0.00 -0.02 25 26 27 A A A Frequencies -- 727.5194 777.9721 793.1963 Red. masses -- 2.6896 2.2365 2.9459 Frc consts -- 0.8387 0.7975 1.0920 IR Inten -- 56.2539 16.2760 8.4531 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.07 -0.11 0.02 -0.04 0.11 0.11 -0.02 2 6 0.03 -0.01 -0.06 -0.07 0.02 -0.03 0.10 0.02 -0.12 3 6 -0.08 0.08 -0.03 -0.01 -0.04 0.07 -0.08 -0.04 0.17 4 6 0.02 0.10 0.07 0.01 -0.03 -0.05 0.04 0.05 -0.06 5 6 0.04 0.12 0.04 -0.02 -0.05 -0.02 0.01 0.04 0.01 6 6 0.09 -0.10 0.05 -0.02 0.05 -0.05 0.06 0.00 -0.09 7 6 -0.10 -0.06 -0.06 0.06 0.02 0.04 -0.04 -0.02 -0.02 8 6 -0.11 -0.06 -0.03 0.07 0.04 -0.00 -0.01 0.01 -0.07 9 1 0.04 -0.06 -0.09 0.02 0.03 0.05 0.00 -0.01 -0.04 10 1 -0.10 0.15 -0.20 0.01 -0.13 0.23 -0.23 -0.07 0.38 11 1 0.14 -0.06 -0.08 -0.12 -0.02 0.15 -0.13 -0.12 0.38 12 1 -0.05 0.20 -0.17 -0.05 -0.13 0.22 -0.25 -0.07 0.47 13 1 0.10 0.02 -0.02 -0.04 -0.01 0.02 -0.02 0.00 0.09 14 8 0.00 -0.05 -0.01 0.02 -0.01 0.01 -0.03 -0.05 -0.01 15 6 0.05 -0.01 0.01 0.13 -0.09 0.06 -0.01 -0.02 0.02 16 6 -0.04 0.02 -0.06 -0.04 0.03 -0.06 -0.03 0.03 0.06 17 6 0.00 -0.01 -0.04 0.01 -0.02 -0.04 -0.03 0.03 0.10 18 6 -0.07 0.02 -0.01 -0.10 0.04 -0.03 0.05 0.05 -0.03 19 6 0.00 0.03 0.02 0.02 0.04 0.02 -0.05 -0.10 -0.05 20 6 -0.03 0.06 -0.01 -0.03 0.08 -0.00 -0.04 -0.08 -0.06 21 1 0.14 -0.13 0.11 0.02 0.01 0.04 -0.02 -0.04 -0.07 22 1 0.34 -0.22 0.17 0.38 -0.22 0.16 -0.15 -0.12 0.07 23 1 0.23 -0.23 0.18 0.27 -0.27 0.19 0.05 0.06 -0.02 24 1 0.34 -0.23 0.15 0.36 -0.24 0.15 -0.10 -0.06 0.10 25 1 0.14 -0.14 0.08 0.00 -0.03 0.00 0.02 0.03 0.01 26 8 -0.02 0.02 0.02 0.01 -0.00 0.01 -0.00 0.02 0.05 27 1 -0.01 0.03 0.04 0.01 0.01 0.03 -0.01 -0.12 -0.11 28 1 0.07 -0.08 0.15 -0.30 -0.05 -0.06 0.16 0.13 0.02 28 29 30 A A A Frequencies -- 857.2126 862.1827 866.5765 Red. masses -- 1.2551 1.2554 3.0086 Frc consts -- 0.5434 0.5498 1.3312 IR Inten -- 0.5290 0.1349 9.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.08 0.19 -0.07 2 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.11 -0.12 0.18 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.04 0.02 -0.10 4 6 -0.03 -0.02 0.07 -0.00 -0.00 0.00 0.01 0.01 0.00 5 6 -0.02 -0.01 0.06 -0.00 -0.00 0.00 -0.01 0.01 0.02 6 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 0.05 7 6 0.03 0.02 -0.07 0.00 0.00 -0.00 -0.00 -0.01 0.01 8 6 0.03 0.02 -0.07 0.00 0.00 -0.00 0.00 0.01 -0.00 9 1 -0.19 -0.11 0.41 -0.01 -0.00 0.02 -0.06 -0.03 0.14 10 1 -0.21 -0.12 0.48 -0.02 -0.01 0.04 0.07 0.04 -0.16 11 1 -0.02 -0.01 0.05 -0.01 -0.00 0.02 0.11 0.05 -0.28 12 1 0.17 0.11 -0.41 0.01 0.00 -0.01 0.06 0.08 -0.21 13 1 0.20 0.14 -0.45 0.01 0.01 -0.03 -0.04 -0.01 0.12 14 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.11 -0.05 0.04 16 6 0.00 -0.00 0.00 -0.05 0.04 -0.04 -0.02 0.02 0.04 17 6 0.00 -0.00 0.00 -0.05 0.04 -0.04 -0.04 0.03 0.08 18 6 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.07 -0.05 19 6 -0.00 0.00 -0.00 0.06 -0.04 0.04 -0.04 -0.09 -0.04 20 6 -0.00 0.00 -0.00 0.05 -0.04 0.03 -0.01 -0.07 -0.04 21 1 0.02 -0.02 0.01 -0.32 0.28 -0.19 -0.22 0.12 -0.17 22 1 0.02 -0.02 0.01 -0.35 0.31 -0.22 -0.06 -0.16 0.09 23 1 0.00 0.00 0.00 -0.03 0.03 -0.02 0.27 -0.16 0.14 24 1 -0.02 0.01 -0.01 0.34 -0.27 0.20 0.09 -0.20 0.20 25 1 -0.02 0.02 -0.01 0.36 -0.30 0.22 -0.10 0.09 -0.01 26 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 27 1 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.02 -0.21 -0.27 28 1 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.24 0.25 -0.08 31 32 33 A A A Frequencies -- 941.8371 958.7636 993.6908 Red. masses -- 1.4675 1.4966 1.3714 Frc consts -- 0.7670 0.8106 0.7979 IR Inten -- 1.8774 3.6112 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.00 2 6 0.05 0.01 -0.01 0.04 0.02 -0.05 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.00 -0.02 -0.02 0.07 -0.00 -0.00 0.00 4 6 -0.01 -0.01 0.02 0.05 0.03 -0.10 0.00 0.00 0.00 5 6 0.01 0.01 -0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 6 6 0.01 0.01 -0.02 -0.04 -0.02 0.09 -0.00 0.00 0.00 7 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 6 -0.02 -0.01 0.01 0.03 0.02 -0.08 0.00 -0.00 -0.00 9 1 0.04 0.02 -0.12 -0.21 -0.12 0.43 -0.01 -0.01 0.01 10 1 -0.03 0.02 0.00 -0.03 -0.02 0.05 0.01 0.00 -0.01 11 1 -0.04 -0.02 0.13 0.21 0.13 -0.49 -0.00 0.00 -0.01 12 1 -0.02 -0.00 0.05 0.05 0.04 -0.14 -0.01 -0.00 0.01 13 1 0.04 0.04 -0.12 -0.22 -0.16 0.52 0.01 0.00 -0.01 14 8 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 15 6 -0.06 0.04 -0.03 -0.03 0.01 -0.01 0.00 0.00 -0.00 16 6 0.07 -0.06 0.04 0.01 -0.01 0.01 0.06 -0.05 0.04 17 6 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.07 0.05 -0.04 18 6 -0.07 0.05 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 19 6 0.01 0.01 0.01 0.01 0.01 0.00 0.06 -0.05 0.04 20 6 0.07 -0.05 0.05 0.01 -0.01 0.01 -0.06 0.05 -0.04 21 1 -0.37 0.34 -0.22 -0.06 0.07 -0.04 0.34 -0.30 0.21 22 1 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.32 0.27 -0.20 23 1 0.39 -0.33 0.24 0.07 -0.06 0.04 -0.02 0.02 -0.02 24 1 0.04 -0.01 0.00 0.00 0.01 -0.01 0.35 -0.30 0.22 25 1 -0.36 0.30 -0.24 -0.06 0.05 -0.05 -0.34 0.29 -0.21 26 8 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 27 1 0.01 0.05 0.06 0.00 0.04 0.05 -0.00 -0.00 -0.01 28 1 0.05 -0.00 0.01 -0.04 -0.03 0.01 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 996.8313 1009.2945 1016.6067 Red. masses -- 1.3919 1.3134 1.8162 Frc consts -- 0.8149 0.7883 1.1059 IR Inten -- 0.9482 0.2947 0.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.01 2 6 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.03 0.00 0.01 3 6 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.02 0.01 4 6 -0.03 -0.02 0.07 -0.00 -0.00 -0.00 0.11 0.04 0.03 5 6 0.04 0.03 -0.09 -0.00 -0.01 -0.00 -0.03 -0.00 0.07 6 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.05 0.11 -0.10 7 6 -0.03 -0.02 0.07 0.01 0.00 0.01 -0.05 -0.03 0.07 8 6 0.03 0.02 -0.09 0.00 0.01 0.00 -0.00 -0.10 -0.08 9 1 -0.24 -0.12 0.47 0.00 0.01 0.01 -0.16 -0.18 0.21 10 1 0.16 0.12 -0.39 0.02 -0.00 0.00 0.17 0.11 -0.46 11 1 0.06 0.03 -0.12 -0.00 -0.01 -0.00 -0.30 -0.04 0.49 12 1 -0.22 -0.12 0.47 -0.01 -0.01 -0.00 0.17 0.12 -0.37 13 1 0.15 0.13 -0.37 0.00 -0.01 -0.01 0.02 0.00 0.22 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 16 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 -0.02 -0.01 17 6 0.00 -0.00 -0.00 0.05 -0.05 0.04 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.07 0.05 -0.04 0.02 0.02 -0.01 19 6 -0.00 0.00 -0.00 0.06 -0.05 0.04 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.01 0.01 0.03 21 1 -0.01 0.01 -0.00 0.20 -0.19 0.12 0.00 0.00 0.03 22 1 0.01 -0.01 0.01 -0.36 0.30 -0.22 -0.01 0.01 -0.00 23 1 0.00 0.00 -0.00 0.39 -0.33 0.24 0.03 0.00 -0.01 24 1 -0.01 0.01 -0.01 -0.34 0.28 -0.20 -0.02 0.01 -0.01 25 1 0.01 -0.01 0.00 0.17 -0.14 0.12 0.01 -0.04 -0.00 26 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 28 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.01 37 38 39 A A A Frequencies -- 1017.1504 1017.7015 1037.4621 Red. masses -- 3.2212 4.6334 4.4843 Frc consts -- 1.9635 2.8275 2.8438 IR Inten -- 0.8471 0.5372 25.7353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.02 0.01 0.01 0.16 -0.09 0.01 2 6 0.03 -0.01 0.02 -0.00 -0.00 -0.01 -0.16 0.04 -0.07 3 6 0.04 -0.02 0.00 -0.02 0.01 -0.00 -0.15 0.11 -0.03 4 6 0.12 0.03 0.08 -0.17 -0.05 -0.11 0.08 0.09 0.06 5 6 0.03 0.03 -0.05 -0.02 -0.01 0.04 -0.09 -0.23 -0.10 6 6 -0.14 0.09 0.05 0.17 -0.13 -0.03 0.01 -0.04 -0.01 7 6 0.00 0.01 -0.08 -0.02 -0.01 0.05 0.24 0.13 0.14 8 6 -0.04 -0.16 -0.01 0.04 0.20 0.04 -0.06 -0.06 -0.05 9 1 0.08 -0.09 -0.29 -0.03 0.16 0.23 -0.34 0.01 -0.11 10 1 -0.19 -0.11 0.36 0.11 0.08 -0.25 0.18 0.34 0.15 11 1 0.07 0.24 -0.41 0.03 -0.24 0.31 -0.03 -0.11 -0.03 12 1 -0.10 -0.06 0.33 0.08 0.06 -0.26 -0.38 -0.17 -0.21 13 1 0.18 0.11 -0.07 -0.23 -0.13 0.03 0.02 0.25 0.07 14 8 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.04 -0.02 0.01 15 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.04 -0.03 16 6 -0.08 -0.15 -0.09 -0.10 -0.20 -0.11 0.01 -0.04 -0.02 17 6 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 0.05 18 6 0.14 0.10 -0.09 0.18 0.13 -0.11 0.02 0.01 -0.01 19 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 20 6 -0.07 0.05 0.17 -0.08 0.06 0.22 0.01 0.00 0.04 21 1 -0.03 0.04 0.19 -0.08 0.07 0.23 -0.08 0.12 -0.02 22 1 -0.03 0.01 0.00 -0.02 -0.01 0.02 0.05 -0.07 -0.04 23 1 0.16 0.09 -0.08 0.19 0.15 -0.12 -0.01 0.02 -0.03 24 1 -0.04 0.01 -0.02 -0.01 -0.03 0.01 0.04 0.02 0.07 25 1 -0.04 -0.18 -0.07 -0.11 -0.19 -0.13 -0.06 0.04 -0.09 26 8 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 0.03 0.04 27 1 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.02 28 1 -0.01 0.03 -0.01 0.03 0.01 0.02 0.14 -0.09 0.03 40 41 42 A A A Frequencies -- 1047.2302 1056.6300 1073.3601 Red. masses -- 2.3932 2.4135 3.3720 Frc consts -- 1.5464 1.5876 2.2889 IR Inten -- 24.3819 24.3604 77.0849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 0.14 -0.08 -0.03 0.01 0.13 0.27 2 6 -0.02 0.01 -0.01 -0.14 0.04 -0.06 -0.06 0.02 -0.06 3 6 -0.01 0.01 -0.00 -0.11 0.07 -0.02 -0.08 0.04 -0.01 4 6 -0.00 -0.03 -0.01 0.01 -0.06 -0.00 0.03 -0.01 0.00 5 6 0.03 0.04 0.02 0.07 0.04 0.03 0.02 -0.00 0.01 6 6 -0.03 0.03 -0.01 -0.10 0.08 -0.02 -0.05 0.02 -0.01 7 6 -0.03 -0.03 -0.02 -0.00 -0.07 -0.01 0.04 -0.02 0.01 8 6 0.03 0.01 0.01 0.07 0.03 0.03 0.02 0.02 0.00 9 1 0.13 -0.02 0.07 0.36 -0.07 0.21 0.10 -0.02 0.10 10 1 0.02 -0.15 -0.04 0.14 -0.41 -0.08 0.10 -0.17 -0.02 11 1 -0.04 0.03 -0.01 -0.14 0.04 -0.05 -0.10 -0.03 -0.05 12 1 0.13 0.01 0.07 0.33 -0.04 0.16 0.09 -0.02 0.03 13 1 0.05 -0.14 -0.04 0.15 -0.37 -0.08 0.07 -0.17 0.02 14 8 0.01 0.00 0.01 0.03 -0.01 0.01 -0.00 -0.03 -0.01 15 6 0.02 0.02 -0.03 -0.00 0.03 -0.03 -0.04 0.02 0.08 16 6 0.03 -0.03 -0.08 0.00 0.01 0.03 -0.05 -0.09 -0.03 17 6 -0.02 0.11 0.18 -0.01 -0.03 -0.03 0.05 0.01 -0.07 18 6 -0.08 -0.06 0.04 0.04 0.03 -0.03 -0.02 0.03 0.08 19 6 -0.03 -0.13 -0.13 0.00 0.04 0.04 -0.03 -0.06 -0.03 20 6 0.03 0.08 0.06 -0.01 -0.03 0.00 0.06 0.02 -0.07 21 1 0.23 0.32 0.05 -0.19 -0.10 -0.03 0.30 0.31 -0.08 22 1 0.19 -0.08 -0.43 -0.06 0.00 0.16 -0.09 -0.08 0.04 23 1 -0.09 -0.10 0.01 0.04 0.01 -0.06 -0.00 0.28 0.39 24 1 0.20 0.37 0.18 -0.11 -0.18 -0.02 0.25 0.24 -0.08 25 1 0.22 0.03 -0.34 -0.13 0.04 0.09 -0.15 -0.10 0.07 26 8 -0.01 0.02 0.03 -0.03 0.04 0.05 0.04 -0.09 -0.16 27 1 -0.01 0.02 0.05 -0.01 -0.03 -0.02 0.03 0.01 -0.06 28 1 -0.03 -0.07 -0.03 0.10 -0.09 -0.02 0.09 0.14 0.22 43 44 45 A A A Frequencies -- 1105.1012 1112.3797 1177.4458 Red. masses -- 1.5948 1.9258 1.3958 Frc consts -- 1.1475 1.4040 1.1401 IR Inten -- 6.5577 12.0514 34.5662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.09 0.14 -0.04 -0.01 0.04 2 6 -0.02 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.00 3 6 -0.01 0.07 0.02 -0.04 0.03 -0.00 -0.01 0.00 0.00 4 6 -0.10 0.04 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.10 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 6 6 0.05 0.06 0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 7 6 -0.06 0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 8 6 0.05 -0.10 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.49 -0.23 0.18 0.09 -0.03 0.05 0.04 -0.01 0.02 10 1 -0.14 0.23 -0.01 0.02 -0.02 -0.00 -0.01 0.04 0.00 11 1 0.31 0.39 0.24 0.00 0.02 0.01 -0.01 -0.02 -0.01 12 1 0.21 -0.16 0.04 0.05 -0.03 0.01 -0.01 0.00 -0.00 13 1 -0.22 0.33 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.00 14 8 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.01 -0.03 -0.04 -0.01 0.10 0.08 -0.05 16 6 -0.01 -0.01 0.00 0.07 0.07 -0.03 0.01 0.00 -0.01 17 6 0.00 0.00 -0.01 -0.02 0.01 0.05 -0.04 -0.02 0.04 18 6 0.00 0.01 0.01 -0.01 -0.06 -0.05 0.01 0.04 0.04 19 6 -0.00 -0.01 -0.00 0.05 0.06 0.01 0.00 -0.03 -0.05 20 6 0.01 0.00 -0.01 -0.07 -0.04 0.07 -0.01 -0.02 -0.01 21 1 0.04 0.03 -0.00 -0.32 -0.30 0.08 -0.28 -0.34 -0.01 22 1 -0.02 -0.01 0.01 0.21 0.10 -0.19 0.22 0.01 -0.33 23 1 0.00 0.04 0.04 -0.03 -0.33 -0.40 0.04 0.34 0.41 24 1 0.02 0.02 -0.01 -0.12 -0.09 0.06 -0.27 -0.29 0.05 25 1 -0.03 -0.02 0.03 0.34 0.13 -0.35 -0.03 -0.01 0.05 26 8 0.00 0.00 0.00 0.02 -0.04 -0.07 -0.01 -0.03 -0.02 27 1 -0.00 -0.01 -0.01 0.02 -0.05 -0.10 -0.03 0.25 0.30 28 1 0.03 0.01 0.01 0.03 0.11 0.20 0.04 0.01 -0.08 46 47 48 A A A Frequencies -- 1179.8104 1181.6960 1198.9923 Red. masses -- 1.5432 1.1397 1.1619 Frc consts -- 1.2656 0.9377 0.9842 IR Inten -- 36.4361 7.3616 40.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 0.00 0.00 -0.01 0.02 -0.00 0.01 2 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 -0.01 3 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.05 -0.00 5 6 -0.00 0.00 -0.00 0.04 -0.01 0.01 0.05 -0.01 0.02 6 6 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.00 -0.01 -0.00 7 6 0.00 -0.01 -0.00 -0.02 0.06 0.01 0.00 -0.03 -0.01 8 6 -0.01 0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 -0.01 9 1 -0.08 0.02 -0.04 0.24 -0.06 0.10 -0.36 0.10 -0.15 10 1 0.04 -0.12 -0.01 -0.19 0.53 0.06 0.08 -0.26 -0.03 11 1 0.07 0.08 0.05 -0.38 -0.46 -0.29 -0.05 -0.07 -0.04 12 1 -0.03 0.01 -0.01 0.34 -0.09 0.12 0.49 -0.13 0.17 13 1 -0.01 0.03 -0.00 -0.02 0.06 0.01 -0.18 0.44 0.06 14 8 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.12 -0.09 0.07 -0.02 -0.02 0.01 -0.01 0.00 0.00 16 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 17 6 -0.00 -0.04 -0.04 0.00 -0.00 -0.01 0.02 0.02 -0.00 18 6 -0.01 0.02 0.05 -0.00 0.00 0.01 0.00 0.00 -0.00 19 6 0.05 0.05 -0.02 0.01 0.01 0.00 0.01 0.00 -0.02 20 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 0.00 21 1 0.10 0.13 0.01 0.03 0.04 0.00 -0.15 -0.17 0.00 22 1 0.29 0.11 -0.32 0.03 0.01 -0.03 0.13 0.03 -0.17 23 1 0.01 0.32 0.42 0.00 0.03 0.05 0.00 -0.00 -0.01 24 1 -0.20 -0.27 -0.04 -0.02 -0.03 -0.01 0.17 0.19 -0.01 25 1 0.21 0.04 -0.30 0.03 0.01 -0.04 -0.15 -0.03 0.18 26 8 0.01 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 27 1 0.03 -0.25 -0.30 0.00 -0.04 -0.05 0.00 -0.04 -0.05 28 1 -0.02 -0.01 0.03 -0.00 0.00 0.00 -0.03 -0.02 0.02 49 50 51 A A A Frequencies -- 1203.0935 1230.3303 1256.1119 Red. masses -- 1.2257 1.3908 2.8825 Frc consts -- 1.0453 1.2404 2.6796 IR Inten -- 8.7405 33.0389 218.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.03 0.01 -0.06 -0.14 -0.02 -0.06 2 6 0.01 -0.01 0.00 0.06 -0.02 0.01 0.21 -0.07 0.07 3 6 -0.01 0.00 -0.00 -0.05 0.06 -0.01 -0.15 0.18 -0.01 4 6 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 5 6 -0.03 0.01 -0.01 0.01 -0.03 -0.00 0.02 -0.07 -0.01 6 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 7 6 -0.00 0.02 0.00 0.02 -0.01 0.01 0.06 -0.01 0.03 8 6 0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.05 0.01 -0.02 9 1 0.20 -0.05 0.08 -0.04 0.01 -0.01 -0.02 0.01 0.01 10 1 -0.05 0.15 0.02 0.06 -0.11 -0.00 0.15 -0.23 -0.00 11 1 0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 12 1 -0.26 0.07 -0.09 0.12 -0.06 0.04 0.23 -0.13 0.07 13 1 0.10 -0.23 -0.03 0.02 -0.05 -0.01 0.09 -0.26 -0.05 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 15 6 -0.04 -0.03 0.03 -0.03 -0.04 0.10 0.04 -0.04 -0.09 16 6 -0.04 -0.01 0.04 -0.00 -0.01 -0.02 -0.02 0.01 0.04 17 6 0.04 0.03 -0.02 0.00 -0.01 -0.03 0.01 0.03 0.01 18 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.02 19 6 0.04 0.02 -0.03 0.03 0.03 -0.01 -0.02 -0.01 0.02 20 6 -0.04 -0.04 0.00 -0.03 -0.03 -0.01 0.02 0.04 0.01 21 1 -0.24 -0.26 0.01 0.05 0.00 0.01 0.06 0.06 0.02 22 1 0.28 0.08 -0.35 0.01 0.02 0.02 0.05 0.01 -0.07 23 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.06 0.01 0.07 0.09 24 1 0.34 0.38 -0.03 0.11 0.10 -0.03 -0.10 -0.10 0.02 25 1 -0.24 -0.06 0.30 0.12 -0.00 -0.15 -0.10 -0.02 0.18 26 8 0.00 0.01 0.01 -0.01 -0.01 0.01 0.03 0.01 0.01 27 1 0.01 -0.07 -0.09 -0.04 0.33 0.41 0.03 -0.28 -0.33 28 1 0.04 0.02 0.01 0.63 0.22 -0.37 0.00 0.14 0.55 52 53 54 A A A Frequencies -- 1315.4054 1328.1789 1333.1024 Red. masses -- 1.6623 4.7027 3.5431 Frc consts -- 1.6946 4.8877 3.7099 IR Inten -- 74.0099 7.3705 18.8858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.00 -0.04 -0.04 -0.00 -0.10 -0.09 -0.03 2 6 -0.10 0.05 -0.07 -0.04 0.01 -0.01 0.00 0.01 -0.02 3 6 0.07 -0.04 0.03 0.17 0.21 0.13 -0.07 -0.12 -0.06 4 6 0.01 -0.03 -0.01 0.03 -0.15 -0.03 -0.03 0.09 0.01 5 6 -0.02 0.03 -0.00 -0.17 0.03 -0.07 0.10 -0.01 0.04 6 6 0.01 0.01 0.01 0.09 0.11 0.07 -0.06 -0.07 -0.04 7 6 -0.02 -0.02 -0.01 0.05 -0.18 -0.03 -0.04 0.10 0.01 8 6 0.01 -0.00 0.00 -0.14 0.02 -0.05 0.10 -0.02 0.04 9 1 -0.06 0.01 -0.02 -0.17 0.03 -0.07 0.01 -0.00 0.01 10 1 -0.07 0.12 0.00 -0.15 0.37 0.04 0.06 -0.15 -0.02 11 1 -0.00 -0.00 -0.00 -0.09 -0.11 -0.07 0.07 0.08 0.05 12 1 -0.04 0.03 -0.01 0.33 -0.11 0.11 -0.19 0.07 -0.06 13 1 -0.03 0.06 0.02 0.06 -0.23 -0.04 -0.02 0.06 0.01 14 8 0.02 0.02 0.03 0.02 -0.03 -0.01 -0.00 0.03 0.02 15 6 0.03 -0.06 -0.06 0.03 0.12 0.11 0.05 0.13 0.11 16 6 -0.03 0.00 0.03 0.07 0.02 -0.10 0.09 0.02 -0.12 17 6 0.03 0.04 0.01 -0.08 -0.09 0.01 -0.10 -0.11 0.01 18 6 -0.00 -0.03 -0.04 0.00 0.07 0.09 0.01 0.09 0.11 19 6 -0.03 -0.01 0.04 0.06 0.00 -0.10 0.08 0.00 -0.12 20 6 0.03 0.04 0.01 -0.07 -0.08 -0.01 -0.08 -0.09 -0.00 21 1 0.04 0.03 0.02 -0.02 -0.03 -0.01 0.04 0.03 -0.00 22 1 0.06 0.01 -0.07 -0.15 -0.05 0.18 -0.15 -0.06 0.18 23 1 0.00 0.04 0.04 -0.01 -0.08 -0.10 -0.01 -0.10 -0.12 24 1 -0.09 -0.10 0.01 0.10 0.13 0.00 0.09 0.11 0.01 25 1 -0.02 -0.01 0.05 -0.03 -0.01 0.03 -0.08 -0.02 0.12 26 8 0.01 -0.00 0.00 0.02 0.02 -0.00 0.03 0.02 0.01 27 1 0.01 -0.08 -0.09 0.03 -0.19 -0.24 0.04 -0.27 -0.34 28 1 0.77 0.34 0.40 -0.01 0.01 0.23 0.31 0.15 0.49 55 56 57 A A A Frequencies -- 1358.5348 1361.8920 1403.6753 Red. masses -- 1.4614 1.3575 1.3397 Frc consts -- 1.5891 1.4835 1.5552 IR Inten -- 4.9682 9.5439 9.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.03 0.02 0.07 0.05 -0.12 2 6 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.00 3 6 -0.04 -0.05 -0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 4 6 0.06 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.06 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.10 0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.51 -0.10 0.20 -0.01 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.14 -0.31 -0.03 -0.01 0.01 0.00 -0.00 0.01 0.00 11 1 -0.17 -0.22 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.07 -0.08 0.01 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.19 0.58 0.09 0.00 -0.00 -0.00 -0.00 0.03 -0.01 14 8 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 15 6 0.00 0.00 0.00 -0.00 -0.06 -0.07 -0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.05 0.03 -0.05 -0.00 0.00 0.01 17 6 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 18 6 0.00 0.00 0.01 0.00 0.05 0.06 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 0.01 -0.01 20 6 -0.00 -0.00 0.00 -0.07 -0.06 0.02 -0.01 -0.01 0.00 21 1 0.01 0.01 0.00 0.37 0.43 0.02 0.03 0.04 -0.00 22 1 -0.01 -0.00 0.01 0.22 0.07 -0.27 0.00 0.01 0.01 23 1 -0.00 -0.00 -0.01 -0.01 -0.18 -0.23 0.00 0.01 0.01 24 1 0.00 0.00 0.00 -0.20 -0.22 0.02 0.04 0.05 -0.01 25 1 -0.01 -0.00 0.01 -0.33 -0.06 0.45 0.03 0.01 -0.04 26 8 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.07 -0.00 27 1 0.00 -0.02 -0.02 -0.01 0.10 0.12 -0.05 0.34 0.44 28 1 0.04 0.01 0.02 0.01 0.00 -0.11 -0.23 0.09 0.77 58 59 60 A A A Frequencies -- 1480.2457 1481.9726 1524.2983 Red. masses -- 2.1586 2.1637 2.1027 Frc consts -- 2.7866 2.7998 2.8785 IR Inten -- 26.9620 17.0723 1.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 0.02 0.03 0.00 0.00 0.00 2 6 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.00 3 6 -0.09 -0.10 -0.07 0.03 0.03 0.02 0.10 -0.08 0.02 4 6 0.09 -0.01 0.04 -0.03 0.00 -0.01 -0.00 0.11 0.03 5 6 -0.11 0.09 -0.02 0.04 -0.03 0.01 -0.12 0.00 -0.05 6 6 -0.06 -0.08 -0.05 0.02 0.03 0.02 0.06 -0.08 0.00 7 6 0.10 -0.09 0.02 -0.03 0.03 -0.01 -0.01 0.15 0.03 8 6 -0.02 0.09 0.02 0.01 -0.03 -0.01 -0.11 -0.02 -0.05 9 1 0.12 0.07 0.08 -0.04 -0.02 -0.03 0.40 -0.16 0.12 10 1 -0.07 0.40 0.08 0.02 -0.13 -0.03 0.21 -0.42 -0.03 11 1 0.35 0.42 0.26 -0.12 -0.14 -0.09 0.10 -0.05 0.03 12 1 0.42 -0.03 0.17 -0.14 0.01 -0.06 0.42 -0.15 0.14 13 1 0.04 0.17 0.06 -0.02 -0.05 -0.02 0.22 -0.44 -0.03 14 8 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.00 -0.03 -0.04 0.00 -0.09 -0.12 -0.01 -0.00 0.00 16 6 0.02 0.03 0.01 0.05 0.08 0.02 0.00 -0.00 -0.01 17 6 -0.03 -0.03 0.02 -0.10 -0.07 0.06 0.00 0.01 0.00 18 6 -0.00 -0.02 -0.03 -0.00 -0.07 -0.10 -0.00 -0.00 0.00 19 6 0.03 0.03 -0.02 0.10 0.08 -0.05 0.00 -0.00 -0.01 20 6 -0.02 -0.01 0.03 -0.06 -0.02 0.08 0.00 0.01 0.00 21 1 0.04 0.06 0.03 0.10 0.18 0.09 -0.02 -0.02 0.00 22 1 -0.06 0.01 0.11 -0.19 0.02 0.33 -0.02 -0.01 0.02 23 1 0.01 0.13 0.16 0.03 0.39 0.48 -0.00 -0.00 0.01 24 1 0.09 0.12 0.02 0.25 0.34 0.07 -0.02 -0.02 0.00 25 1 -0.01 0.02 0.05 -0.04 0.06 0.15 -0.02 -0.01 0.02 26 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 0.01 -0.01 0.04 0.05 0.00 0.00 0.00 28 1 0.03 0.00 -0.03 0.05 0.02 -0.10 0.02 0.01 0.02 61 62 63 A A A Frequencies -- 1528.3044 1611.7567 1617.8886 Red. masses -- 2.1288 5.1230 5.4339 Frc consts -- 2.9296 7.8410 8.3803 IR Inten -- 23.4809 34.1248 0.9820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 0.02 2 6 -0.00 0.01 0.00 0.02 -0.08 -0.04 -0.00 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.15 -0.16 -0.11 0.01 0.01 0.01 4 6 -0.00 0.01 0.00 0.04 0.17 0.07 0.00 -0.01 -0.00 5 6 -0.01 -0.00 -0.00 -0.19 -0.09 -0.11 0.00 0.01 0.00 6 6 0.00 -0.00 0.00 0.22 0.22 0.16 -0.01 -0.01 -0.01 7 6 -0.00 0.01 0.00 -0.10 -0.12 -0.08 0.00 0.01 0.00 8 6 -0.01 -0.00 -0.00 0.20 0.02 0.09 -0.00 -0.00 -0.00 9 1 0.02 -0.01 0.01 -0.27 0.14 -0.07 0.00 -0.01 0.00 10 1 0.01 -0.03 -0.00 -0.17 0.01 -0.07 0.01 -0.01 0.00 11 1 0.00 -0.01 0.00 -0.29 -0.40 -0.23 0.01 0.01 0.01 12 1 0.02 -0.01 0.01 0.21 -0.21 0.03 -0.00 0.01 0.00 13 1 0.01 -0.03 -0.00 0.22 -0.25 0.02 -0.01 0.02 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.07 0.03 0.00 -0.00 0.00 15 6 0.09 0.08 -0.05 -0.00 -0.01 -0.01 -0.03 -0.19 -0.22 16 6 -0.05 0.02 0.11 0.00 0.00 0.01 -0.05 0.07 0.18 17 6 -0.08 -0.12 -0.04 -0.00 -0.01 -0.00 -0.07 -0.17 -0.12 18 6 0.07 0.06 -0.04 0.00 0.01 0.01 0.02 0.23 0.28 19 6 -0.08 0.00 0.13 -0.00 -0.01 -0.00 0.03 -0.10 -0.19 20 6 -0.05 -0.09 -0.05 0.01 0.01 0.00 0.09 0.18 0.10 21 1 0.29 0.29 -0.06 -0.02 -0.01 0.00 -0.24 -0.20 0.11 22 1 0.31 0.10 -0.37 -0.00 -0.01 -0.00 -0.17 -0.16 0.06 23 1 0.09 0.04 -0.08 0.00 -0.01 -0.02 -0.02 -0.31 -0.40 24 1 0.32 0.34 -0.06 0.01 0.01 -0.00 0.18 0.11 -0.15 25 1 0.32 0.11 -0.36 0.00 0.01 0.00 0.21 0.14 -0.15 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 27 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.03 0.04 28 1 -0.02 -0.02 0.01 -0.01 -0.01 -0.03 0.06 0.03 -0.08 64 65 66 A A A Frequencies -- 1630.1108 1637.0600 1695.8476 Red. masses -- 5.3204 5.3182 11.0967 Frc consts -- 8.3296 8.3973 18.8027 IR Inten -- 92.9483 13.9906 407.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.03 -0.04 2 6 -0.00 0.09 0.05 0.00 -0.03 -0.01 0.06 0.62 0.37 3 6 0.09 -0.17 -0.01 0.02 -0.01 0.00 -0.11 -0.06 -0.07 4 6 -0.14 0.27 0.01 -0.02 0.03 -0.00 0.07 -0.05 0.02 5 6 0.20 -0.14 0.05 0.03 -0.02 0.01 -0.10 0.03 -0.03 6 6 -0.07 0.13 0.01 -0.01 0.01 -0.00 0.05 0.01 0.03 7 6 0.15 -0.26 -0.01 0.02 -0.03 0.00 -0.06 0.02 -0.02 8 6 -0.21 0.15 -0.05 -0.03 0.02 -0.01 0.12 -0.00 0.05 9 1 0.31 0.04 0.14 0.05 -0.00 0.02 -0.14 0.09 -0.05 10 1 -0.08 0.38 0.07 -0.00 0.04 0.01 -0.05 0.00 -0.02 11 1 -0.15 0.06 -0.05 -0.01 0.02 -0.00 -0.00 -0.06 -0.02 12 1 -0.29 -0.03 -0.13 -0.04 0.00 -0.02 0.10 -0.02 0.04 13 1 0.11 -0.42 -0.07 0.01 -0.05 -0.01 0.01 0.14 0.04 14 8 -0.01 -0.05 -0.03 0.00 0.02 0.01 -0.04 -0.41 -0.24 15 6 0.01 0.01 -0.01 -0.14 -0.10 0.10 -0.04 -0.02 0.03 16 6 -0.03 -0.01 0.03 0.21 0.10 -0.20 0.02 0.01 -0.02 17 6 0.02 0.02 -0.01 -0.19 -0.17 0.08 -0.02 -0.02 0.00 18 6 -0.01 -0.00 0.02 0.10 0.06 -0.08 0.01 0.01 -0.00 19 6 0.02 0.01 -0.02 -0.18 -0.09 0.18 -0.02 -0.01 0.02 20 6 -0.02 -0.02 0.01 0.20 0.19 -0.07 0.03 0.03 -0.01 21 1 0.01 0.03 0.01 -0.21 -0.30 -0.07 -0.04 -0.05 -0.01 22 1 -0.02 -0.00 0.03 0.17 -0.00 -0.29 0.02 -0.00 -0.03 23 1 -0.01 -0.02 -0.01 0.11 0.11 -0.04 0.01 0.00 -0.01 24 1 -0.02 -0.03 -0.01 0.18 0.28 0.08 0.02 0.03 0.00 25 1 0.04 0.00 -0.05 -0.24 -0.00 0.38 0.01 -0.00 0.02 26 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 27 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 28 1 0.04 0.02 0.05 0.03 0.02 -0.01 0.18 0.10 0.21 67 68 69 A A A Frequencies -- 3025.4175 3163.3253 3168.7003 Red. masses -- 1.0843 1.0858 1.0866 Frc consts -- 5.8475 6.4018 6.4282 IR Inten -- 28.4116 0.7425 0.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.01 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.14 0.05 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.45 -0.14 -0.23 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.51 -0.47 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.43 0.14 13 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 -0.03 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.02 0.03 0.02 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.03 0.03 0.09 0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 -0.20 -0.40 -0.23 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.40 0.29 -0.26 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.17 0.15 0.49 -0.00 0.00 0.00 25 1 -0.00 -0.01 -0.00 -0.14 -0.29 -0.16 -0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.35 0.92 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3169.9402 3178.4088 3178.5841 Red. masses -- 1.0884 1.0924 1.0899 Frc consts -- 6.4436 6.5018 6.4876 IR Inten -- 7.5535 27.1124 13.1552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.02 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.03 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 9 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.24 -0.08 10 1 0.00 0.00 0.00 0.03 0.01 0.01 0.58 0.18 0.29 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.08 0.01 12 1 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.09 0.63 0.21 13 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.02 -0.04 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.02 0.04 0.02 -0.02 -0.05 -0.02 0.00 0.00 0.00 17 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 0.00 0.00 18 6 0.01 0.01 -0.01 -0.03 -0.02 0.02 0.00 0.00 -0.00 19 6 -0.02 -0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 20 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 0.04 -0.04 -0.12 0.04 -0.04 -0.11 -0.00 0.00 0.01 22 1 0.25 0.51 0.29 0.18 0.36 0.20 -0.01 -0.02 -0.01 23 1 -0.15 -0.11 0.09 0.35 0.25 -0.22 -0.02 -0.01 0.01 24 1 -0.14 0.13 0.41 -0.12 0.10 0.33 0.01 -0.00 -0.02 25 1 -0.22 -0.46 -0.26 0.25 0.51 0.29 -0.01 -0.03 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3187.8812 3188.0099 3197.6761 Red. masses -- 1.0964 1.0942 1.0940 Frc consts -- 6.5648 6.5521 6.5908 IR Inten -- 25.2616 19.2929 13.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 0.04 -0.04 0.01 -0.01 0.01 -0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.01 -0.02 8 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.07 -0.02 9 1 0.01 0.05 0.02 0.05 0.35 0.12 0.11 0.83 0.27 10 1 -0.04 -0.01 -0.02 -0.26 -0.08 -0.13 0.35 0.11 0.18 11 1 -0.08 0.07 -0.01 -0.48 0.45 -0.08 0.14 -0.14 0.02 12 1 0.01 0.08 0.03 0.08 0.51 0.17 -0.02 -0.10 -0.03 13 1 -0.01 -0.00 -0.01 -0.08 -0.03 -0.04 0.02 0.01 0.01 14 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.02 -0.02 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 18 6 0.04 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 19 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.05 0.05 0.15 0.01 -0.01 -0.02 -0.00 0.00 0.00 22 1 -0.11 -0.22 -0.13 0.02 0.04 0.02 -0.00 -0.00 -0.00 23 1 -0.45 -0.33 0.29 0.07 0.05 -0.05 -0.00 -0.00 0.00 24 1 -0.19 0.17 0.54 0.03 -0.03 -0.08 -0.00 0.00 0.00 25 1 0.14 0.28 0.16 -0.02 -0.04 -0.02 0.00 0.00 0.00 26 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3203.8548 3226.9887 3818.0135 Red. masses -- 1.0919 1.0916 1.0671 Frc consts -- 6.6036 6.6975 9.1650 IR Inten -- 5.4585 2.7373 102.5416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.07 -0.02 -0.04 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.02 0.13 0.04 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.84 0.26 0.44 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.03 -0.02 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.30 0.27 0.87 0.00 -0.00 -0.01 0.00 0.00 0.00 22 1 0.10 0.19 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.06 0.04 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.02 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.04 27 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.53 0.65 -0.54 28 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1914.054681 5290.780682 5707.119314 X 0.999999 -0.000188 -0.001163 Y 0.000206 0.999879 0.015534 Z 0.001160 -0.015534 0.999879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04525 0.01637 0.01518 Rotational constants (GHZ): 0.94289 0.34111 0.31623 Zero-point vibrational energy 585532.9 (Joules/Mol) 139.94572 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.60 43.74 67.78 146.34 195.19 (Kelvin) 243.40 289.50 355.18 374.48 391.72 534.22 587.19 596.06 600.25 648.58 663.51 725.08 889.96 909.03 913.29 944.09 1003.12 1023.75 1032.10 1046.74 1119.33 1141.23 1233.34 1240.49 1246.81 1355.09 1379.45 1429.70 1434.22 1452.15 1462.67 1463.45 1464.25 1492.68 1506.73 1520.25 1544.33 1589.99 1600.47 1694.08 1697.48 1700.20 1725.08 1730.98 1770.17 1807.26 1892.57 1910.95 1918.04 1954.63 1959.46 2019.58 2129.74 2132.23 2193.13 2198.89 2318.96 2327.78 2345.37 2355.36 2439.95 4352.90 4551.32 4559.05 4560.84 4573.02 4573.27 4586.65 4586.84 4600.74 4609.63 4642.92 5493.27 Zero-point correction= 0.223018 (Hartree/Particle) Thermal correction to Energy= 0.236440 Thermal correction to Enthalpy= 0.237384 Thermal correction to Gibbs Free Energy= 0.180998 Sum of electronic and zero-point Energies= -691.145798 Sum of electronic and thermal Energies= -691.132375 Sum of electronic and thermal Enthalpies= -691.131431 Sum of electronic and thermal Free Energies= -691.187818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.369 52.199 118.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.425 Vibrational 146.591 46.238 44.293 Vibration 1 0.593 1.985 6.327 Vibration 2 0.594 1.984 5.803 Vibration 3 0.595 1.979 4.935 Vibration 4 0.604 1.948 3.421 Vibration 5 0.613 1.918 2.864 Vibration 6 0.625 1.880 2.445 Vibration 7 0.638 1.838 2.122 Vibration 8 0.661 1.768 1.753 Vibration 9 0.668 1.745 1.660 Vibration 10 0.675 1.724 1.582 Vibration 11 0.743 1.531 1.074 Vibration 12 0.773 1.453 0.933 Vibration 13 0.778 1.439 0.912 Vibration 14 0.780 1.433 0.902 Vibration 15 0.810 1.359 0.793 Vibration 16 0.819 1.336 0.763 Vibration 17 0.859 1.241 0.648 Vibration 18 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.558371D-83 -83.253077 -191.697295 Total V=0 0.212741D+20 19.327850 44.504020 Vib (Bot) 0.169012D-97 -97.772084 -225.128542 Vib (Bot) 1 0.887003D+01 0.947925 2.182679 Vib (Bot) 2 0.681048D+01 0.833178 1.918463 Vib (Bot) 3 0.438946D+01 0.642411 1.479205 Vib (Bot) 4 0.201709D+01 0.304725 0.701655 Vib (Bot) 5 0.150057D+01 0.176257 0.405848 Vib (Bot) 6 0.119159D+01 0.076128 0.175290 Vib (Bot) 7 0.990492D+00 -0.004149 -0.009553 Vib (Bot) 8 0.791787D+00 -0.101391 -0.233462 Vib (Bot) 9 0.746144D+00 -0.127177 -0.292837 Vib (Bot) 10 0.709024D+00 -0.149339 -0.343866 Vib (Bot) 11 0.489885D+00 -0.309906 -0.713584 Vib (Bot) 12 0.434119D+00 -0.362391 -0.834436 Vib (Bot) 13 0.425687D+00 -0.370909 -0.854050 Vib (Bot) 14 0.421782D+00 -0.374912 -0.863267 Vib (Bot) 15 0.380179D+00 -0.420012 -0.967113 Vib (Bot) 16 0.368472D+00 -0.433596 -0.998391 Vib (Bot) 17 0.324980D+00 -0.488143 -1.123992 Vib (Bot) 18 0.236784D+00 -0.625647 -1.440606 Vib (V=0) 0.643938D+05 4.808844 11.072773 Vib (V=0) 1 0.938411D+01 0.972393 2.239018 Vib (V=0) 2 0.732881D+01 0.865034 1.991813 Vib (V=0) 3 0.491784D+01 0.691775 1.592870 Vib (V=0) 4 0.257814D+01 0.411306 0.947066 Vib (V=0) 5 0.208168D+01 0.318415 0.733177 Vib (V=0) 6 0.179224D+01 0.253397 0.583468 Vib (V=0) 7 0.160954D+01 0.206701 0.475947 Vib (V=0) 8 0.143644D+01 0.157289 0.362171 Vib (V=0) 9 0.139818D+01 0.145564 0.335173 Vib (V=0) 10 0.136759D+01 0.135956 0.313051 Vib (V=0) 11 0.119999D+01 0.079178 0.182314 Vib (V=0) 12 0.116216D+01 0.065267 0.150283 Vib (V=0) 13 0.115667D+01 0.063208 0.145541 Vib (V=0) 14 0.115414D+01 0.062259 0.143356 Vib (V=0) 15 0.112812D+01 0.052356 0.120554 Vib (V=0) 16 0.112111D+01 0.049646 0.114315 Vib (V=0) 17 0.109633D+01 0.039942 0.091970 Vib (V=0) 18 0.105323D+01 0.022524 0.051864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.272139D+07 6.434791 14.816654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007835 0.000010416 0.000004728 2 6 0.000003340 0.000002504 -0.000003010 3 6 0.000000112 -0.000000542 0.000001156 4 6 -0.000000120 -0.000000533 -0.000000936 5 6 0.000001333 -0.000000091 -0.000000805 6 6 0.000001731 0.000000509 -0.000001202 7 6 0.000001121 0.000000768 -0.000000609 8 6 0.000001403 0.000001545 0.000001091 9 1 0.000001519 0.000001014 0.000000977 10 1 0.000002020 0.000001234 -0.000000003 11 1 0.000001818 0.000000504 -0.000001390 12 1 0.000000605 -0.000000361 -0.000001747 13 1 -0.000000070 -0.000000692 -0.000000851 14 8 -0.000001569 -0.000002468 0.000002914 15 6 -0.000001339 -0.000002558 0.000000124 16 6 0.000001564 -0.000004076 0.000000634 17 6 0.000000345 0.000002428 -0.000001386 18 6 -0.000002567 0.000000202 0.000000850 19 6 -0.000000737 -0.000002977 -0.000000594 20 6 -0.000000822 0.000000466 -0.000000977 21 1 -0.000000916 -0.000000910 -0.000000162 22 1 -0.000001385 -0.000001337 -0.000001112 23 1 -0.000000641 -0.000000800 -0.000000978 24 1 -0.000000085 -0.000000249 0.000000694 25 1 -0.000000728 0.000001028 0.000001426 26 8 0.000004190 -0.000004327 -0.000000295 27 1 -0.000001436 -0.000000714 0.000000790 28 1 -0.000000851 0.000000016 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010416 RMS 0.000002132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006603 RMS 0.000000952 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 --- 0.00123 0.00183 0.00277 0.00871 0.01461 Eigenvalues --- 0.01645 0.01697 0.01731 0.01757 0.01772 Eigenvalues --- 0.02091 0.02164 0.02323 0.02355 0.02457 Eigenvalues --- 0.02491 0.02664 0.02707 0.02833 0.02852 Eigenvalues --- 0.02865 0.02916 0.03654 0.06000 0.06589 Eigenvalues --- 0.07050 0.10796 0.10817 0.11293 0.11369 Eigenvalues --- 0.11797 0.11878 0.12353 0.12412 0.12729 Eigenvalues --- 0.12768 0.15799 0.16253 0.17234 0.18248 Eigenvalues --- 0.18759 0.19178 0.19340 0.19561 0.19613 Eigenvalues --- 0.19934 0.20506 0.22692 0.25027 0.27401 Eigenvalues --- 0.28250 0.30004 0.31602 0.33394 0.34022 Eigenvalues --- 0.35363 0.35501 0.35590 0.35608 0.35677 Eigenvalues --- 0.35789 0.35825 0.36358 0.36609 0.37070 Eigenvalues --- 0.38605 0.40664 0.40949 0.41359 0.42143 Eigenvalues --- 0.45164 0.45659 0.45712 0.45834 0.50122 Eigenvalues --- 0.50150 0.52407 0.77703 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045235 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92473 -0.00000 0.00000 -0.00001 -0.00001 2.92472 R2 2.87769 -0.00000 0.00000 -0.00003 -0.00003 2.87767 R3 2.68571 0.00001 0.00000 0.00004 0.00004 2.68575 R4 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R5 2.81657 0.00000 0.00000 0.00001 0.00001 2.81658 R6 2.30666 0.00000 0.00000 0.00001 0.00001 2.30666 R7 2.64623 -0.00000 0.00000 0.00000 0.00000 2.64623 R8 2.64902 0.00000 0.00000 0.00000 0.00000 2.64902 R9 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R10 2.03972 0.00000 0.00000 -0.00000 -0.00000 2.03971 R11 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R12 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R13 2.63468 0.00000 0.00000 0.00000 0.00000 2.63468 R14 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R15 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04498 -0.00000 0.00000 -0.00000 -0.00000 2.04498 R18 2.64140 -0.00000 0.00000 -0.00001 -0.00001 2.64140 R19 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R20 2.62672 0.00000 0.00000 0.00001 0.00001 2.62672 R21 2.04786 0.00000 0.00000 0.00000 0.00000 2.04787 R22 2.63227 -0.00000 0.00000 -0.00001 -0.00001 2.63226 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62777 0.00000 0.00000 0.00001 0.00001 2.62778 R25 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.63298 -0.00000 0.00000 -0.00001 -0.00001 2.63297 R27 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R28 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R29 1.82274 0.00000 0.00000 0.00000 0.00000 1.82274 A1 1.94244 0.00000 0.00000 0.00005 0.00005 1.94249 A2 1.97514 -0.00000 0.00000 -0.00005 -0.00005 1.97509 A3 1.81890 0.00000 0.00000 0.00001 0.00001 1.81891 A4 1.91699 -0.00000 0.00000 0.00001 0.00001 1.91700 A5 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A6 1.91803 0.00000 0.00000 -0.00002 -0.00002 1.91801 A7 2.12204 -0.00000 0.00000 0.00001 0.00001 2.12205 A8 2.04887 0.00000 0.00000 -0.00001 -0.00001 2.04886 A9 2.11228 0.00000 0.00000 -0.00000 -0.00000 2.11227 A10 2.14748 -0.00000 0.00000 0.00001 0.00001 2.14749 A11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05734 A12 2.07807 0.00000 0.00000 -0.00001 -0.00001 2.07806 A13 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A14 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A15 2.08497 -0.00000 0.00000 -0.00001 -0.00001 2.08496 A16 2.09810 -0.00000 0.00000 0.00000 0.00000 2.09810 A17 2.08941 0.00000 0.00000 -0.00000 -0.00000 2.08940 A18 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A19 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A20 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A21 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A22 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A23 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A24 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A25 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10479 A26 2.07408 0.00000 0.00000 -0.00000 -0.00000 2.07408 A27 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A28 2.08779 -0.00000 0.00000 -0.00002 -0.00002 2.08778 A29 2.11734 0.00000 0.00000 0.00002 0.00002 2.11735 A30 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A31 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A32 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A33 2.08701 -0.00000 0.00000 -0.00001 -0.00001 2.08699 A34 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A35 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 A36 2.09687 0.00000 0.00000 0.00001 0.00001 2.09688 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09836 0.00000 0.00000 0.00000 0.00000 2.09837 A39 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A40 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A41 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09592 A42 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08605 A43 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A44 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A45 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A46 1.89505 0.00000 0.00000 -0.00001 -0.00001 1.89504 D1 -1.42983 0.00000 0.00000 0.00046 0.00046 -1.42937 D2 1.71089 0.00000 0.00000 0.00044 0.00044 1.71133 D3 0.73888 -0.00000 0.00000 0.00047 0.00047 0.73934 D4 -2.40359 0.00000 0.00000 0.00045 0.00045 -2.40314 D5 2.82204 -0.00000 0.00000 0.00042 0.00042 2.82247 D6 -0.32042 0.00000 0.00000 0.00041 0.00041 -0.32002 D7 -0.92362 -0.00000 0.00000 0.00009 0.00009 -0.92353 D8 2.24485 -0.00000 0.00000 0.00011 0.00011 2.24496 D9 -3.12482 0.00000 0.00000 0.00012 0.00012 -3.12471 D10 0.04365 0.00000 0.00000 0.00013 0.00013 0.04378 D11 1.06472 0.00000 0.00000 0.00013 0.00013 1.06486 D12 -2.04999 0.00000 0.00000 0.00015 0.00015 -2.04984 D13 1.19712 -0.00000 0.00000 0.00010 0.00010 1.19722 D14 -2.90355 0.00000 0.00000 0.00013 0.00013 -2.90341 D15 -0.82808 0.00000 0.00000 0.00013 0.00013 -0.82795 D16 0.25106 -0.00000 0.00000 -0.00071 -0.00071 0.25035 D17 -2.91727 -0.00000 0.00000 -0.00069 -0.00069 -2.91795 D18 -2.88963 -0.00000 0.00000 -0.00069 -0.00069 -2.89032 D19 0.22523 -0.00000 0.00000 -0.00067 -0.00067 0.22456 D20 3.10560 0.00000 0.00000 0.00004 0.00004 3.10564 D21 -0.03197 -0.00000 0.00000 -0.00001 -0.00001 -0.03198 D22 -0.00895 0.00000 0.00000 0.00002 0.00002 -0.00894 D23 3.13666 -0.00000 0.00000 -0.00003 -0.00003 3.13663 D24 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D25 0.02528 0.00000 0.00000 -0.00002 -0.00002 0.02526 D26 -0.00350 0.00000 0.00000 0.00002 0.00002 -0.00348 D27 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D28 0.01433 -0.00000 0.00000 -0.00004 -0.00004 0.01430 D29 -3.13106 -0.00000 0.00000 -0.00003 -0.00003 -3.13109 D30 -3.13125 0.00000 0.00000 0.00001 0.00001 -3.13123 D31 0.00654 0.00000 0.00000 0.00002 0.00002 0.00656 D32 -0.00722 0.00000 0.00000 0.00002 0.00002 -0.00720 D33 3.13335 0.00000 0.00000 0.00002 0.00002 3.13337 D34 3.13819 0.00000 0.00000 0.00002 0.00002 3.13821 D35 -0.00443 0.00000 0.00000 0.00002 0.00002 -0.00441 D36 -0.00522 0.00000 0.00000 0.00001 0.00001 -0.00521 D37 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D38 3.13740 0.00000 0.00000 0.00001 0.00001 3.13741 D39 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D40 0.01057 -0.00000 0.00000 -0.00003 -0.00003 0.01054 D41 -3.13422 -0.00000 0.00000 -0.00001 -0.00001 -3.13423 D42 -3.13309 -0.00000 0.00000 -0.00003 -0.00003 -3.13312 D43 0.00530 -0.00000 0.00000 -0.00001 -0.00001 0.00529 D44 -3.12060 0.00000 0.00000 0.00002 0.00002 -3.12058 D45 0.01757 0.00000 0.00000 0.00001 0.00001 0.01758 D46 -0.00528 0.00000 0.00000 0.00001 0.00001 -0.00527 D47 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D48 3.11953 -0.00000 0.00000 -0.00002 -0.00002 3.11951 D49 -0.01542 -0.00000 0.00000 -0.00003 -0.00003 -0.01544 D50 0.00467 -0.00000 0.00000 -0.00001 -0.00001 0.00466 D51 -3.13028 -0.00000 0.00000 -0.00002 -0.00002 -3.13029 D52 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D53 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D54 -3.13656 0.00000 0.00000 0.00001 0.00001 -3.13656 D55 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D56 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D57 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D58 -3.13673 -0.00000 0.00000 -0.00001 -0.00001 -3.13674 D59 0.00196 -0.00000 0.00000 -0.00001 -0.00001 0.00195 D60 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D61 3.13635 0.00000 0.00000 0.00001 0.00001 3.13635 D62 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D63 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D64 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D65 3.13451 0.00000 0.00000 0.00001 0.00001 3.13453 D66 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D67 -0.00514 0.00000 0.00000 0.00001 0.00001 -0.00513 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-2.727638D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2966 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.1644 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2161 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.836 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.193 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5847 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.391 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0243 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0419 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8767 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.064 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3117 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4596 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2122 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.714 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0734 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9778 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0094 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0127 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9164 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1132 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9703 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5953 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8359 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5685 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.6208 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3154 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0463 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5337 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8901 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5759 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2095 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6479 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1424 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4823 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2275 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.29 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3902 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0876 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5221 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3372 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6709 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9908 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5778 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.8969 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0521 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3613 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6896 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7154 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3355 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9144 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6266 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0324 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.5085 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.0119 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4472 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.5956 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.3533 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4381 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3441 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1864 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.6032 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8663 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.9402 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8322 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5121 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7156 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7317 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4474 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.1995 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9797 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8192 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3983 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4065 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.3759 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4123 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5288 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.806 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2529 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2983 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8206 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7606 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1206 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.604 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5783 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5146 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3031 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7961 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0073 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.302 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5015 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7346 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8849 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2669 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3526 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0927 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9692 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7114 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1652 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.154 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9878 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7219 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1119 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1889 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6998 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9775 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1338 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.023 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5952 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9124 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107358D+01 0.272877D+01 0.910219D+01 x 0.105632D+01 0.268490D+01 0.895587D+01 y -0.191037D+00 -0.485568D+00 -0.161968D+01 z 0.162055D-01 0.411902D-01 0.137396D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229302D+03 0.339791D+02 0.378068D+02 aniso 0.698308D+02 0.103479D+02 0.115135D+02 xx 0.247963D+03 0.367443D+02 0.408835D+02 yx 0.218206D+01 0.323348D+00 0.359773D+00 yy 0.203004D+03 0.300821D+02 0.334709D+02 zx -0.354399D+01 -0.525165D+00 -0.584324D+00 zy -0.325433D+02 -0.482241D+01 -0.536566D+01 zz 0.236940D+03 0.351109D+02 0.390661D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14935170 -0.07446936 0.21779272 6 -2.73756997 0.37909882 0.09950754 6 -4.20306203 1.15722973 2.37544747 6 -3.06311956 2.05924194 4.58665279 6 -4.54107352 2.83088287 6.61634868 6 -7.16332770 2.68183611 6.47639578 6 -8.31528337 1.77138163 4.28878997 6 -6.84593921 1.02666873 2.25113628 1 -7.71953549 0.32911493 0.53876717 1 -10.35548339 1.64844941 4.17744018 1 -8.30891701 3.27147994 8.06768448 1 -3.64329791 3.54332371 8.31216653 1 -1.03111967 2.16776609 4.72680928 8 -3.77677245 0.07646519 -1.93743555 6 1.60473050 2.40083603 0.02842345 6 1.11956123 4.05050713 -1.97662258 6 2.46007436 6.29727921 -2.21045775 6 4.30836951 6.92668941 -0.44510138 6 4.80504996 5.28740807 1.54770231 6 3.46235758 3.03508063 1.78597785 1 3.86713623 1.76348371 3.33335759 1 6.24541432 5.75427794 2.92653124 1 5.35376560 8.67754796 -0.62704017 1 2.06252065 7.55568787 -3.77595471 1 -0.30800746 3.57590880 -3.36606125 8 0.91874145 -1.41842862 2.41207394 1 0.29899426 -3.12842351 2.29282766 1 0.55725752 -1.19441117 -1.47270723 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107358D+01 0.272877D+01 0.910219D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107358D+01 0.272877D+01 0.910219D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229302D+03 0.339791D+02 0.378068D+02 aniso 0.698308D+02 0.103479D+02 0.115135D+02 xx 0.247357D+03 0.366546D+02 0.407837D+02 yx 0.251749D+02 0.373053D+01 0.415078D+01 yy 0.194707D+03 0.288527D+02 0.321029D+02 zx -0.458129D+00 -0.678877D-01 -0.755352D-01 zy 0.965879D+01 0.143128D+01 0.159252D+01 zz 0.245842D+03 0.364300D+02 0.405339D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin P (PCM=ethanol)\\0,1\C,0.1102595639, -0.0450547617,-0.0830356803\C,0.0193563168,-0.0648822281,1.4618644667\ C,1.2394966503,-0.0140282631,2.3163547886\C,2.501057586,0.344236277,1. 825420062\C,3.5920882903,0.4138129142,2.6838208522\C,3.4413840247,0.11 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NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 10 hours 3 minutes 6.3 seconds. Elapsed time: 0 days 0 hours 50 minutes 19.4 seconds. File lengths (MBytes): RWF= 662 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:02:43 2021.