Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632220/Gau-8592.inp" -scrdir="/scratch/webmo-13362/632220/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8593. 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 I (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 1.55055 B2 1.49523 B3 1.40055 B4 1.39081 B5 1.3909 B6 1.3946 B7 1.40116 B8 1.0822 B9 1.0831 B10 1.08327 B11 1.08285 B12 1.08256 B13 1.21558 B14 1.50711 B15 1.39464 B16 1.39196 B17 1.39152 B18 1.39278 B19 1.39536 B20 1.08231 B21 1.08367 B22 1.08352 B23 1.08351 B24 1.08477 B25 1.43508 B26 0.96571 B27 1.09412 A1 117.69631 A2 122.68804 A3 120.35366 A4 120.07643 A5 119.99558 A6 119.03002 A7 118.83559 A8 119.927 A9 120.02123 A10 119.74349 A11 118.69739 A12 121.25731 A13 112.92402 A14 119.49125 A15 120.62373 A16 120.01236 A17 119.63935 A18 119.09366 A19 119.64712 A20 119.71016 A21 120.17993 A22 120.1842 A23 119.77004 A24 107.91087 A25 109.24135 A26 108.64034 D1 -22.24937 D2 -178.87119 D3 -0.56304 D4 0.39969 D5 0.15173 D6 -179.9431 D7 179.40955 D8 -179.77046 D9 179.28414 D10 -178.95499 D11 177.28933 D12 -48.82862 D13 -24.08581 D14 178.75121 D15 0.4539 D16 -0.12286 D17 -0.38029 D18 -179.61892 D19 -179.76226 D20 179.99267 D21 -179.57698 D22 179.45497 D23 71.90767 D24 62.77231 D25 -168.76384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 estimate D2E/DX2 ! ! R2 R(1,15) 1.5071 estimate D2E/DX2 ! ! R3 R(1,26) 1.4351 estimate D2E/DX2 ! ! R4 R(1,28) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.4952 estimate D2E/DX2 ! ! R6 R(2,14) 1.2156 estimate D2E/DX2 ! ! R7 R(3,4) 1.4006 estimate D2E/DX2 ! ! R8 R(3,8) 1.4012 estimate D2E/DX2 ! ! R9 R(4,5) 1.3908 estimate D2E/DX2 ! ! R10 R(4,13) 1.0826 estimate D2E/DX2 ! ! R11 R(5,6) 1.3909 estimate D2E/DX2 ! ! R12 R(5,12) 1.0829 estimate D2E/DX2 ! ! R13 R(6,7) 1.3946 estimate D2E/DX2 ! ! R14 R(6,11) 1.0833 estimate D2E/DX2 ! ! R15 R(7,8) 1.3863 estimate D2E/DX2 ! ! R16 R(7,10) 1.0831 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.3946 estimate D2E/DX2 ! ! R19 R(15,20) 1.3954 estimate D2E/DX2 ! ! R20 R(16,17) 1.392 estimate D2E/DX2 ! ! R21 R(16,25) 1.0848 estimate D2E/DX2 ! ! R22 R(17,18) 1.3915 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3928 estimate D2E/DX2 ! ! R25 R(18,23) 1.0835 estimate D2E/DX2 ! ! R26 R(19,20) 1.3911 estimate D2E/DX2 ! ! R27 R(19,22) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.0823 estimate D2E/DX2 ! ! R29 R(26,27) 0.9657 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.924 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.9109 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.6403 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.1548 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.1196 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.08 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6963 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.2573 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.9898 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.688 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.275 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.03 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3537 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.929 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6974 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0764 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7435 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1799 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9956 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9832 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0212 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0144 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0586 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.927 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5259 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.8356 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.6374 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.4913 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.4092 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0937 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6237 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.77 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.606 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0124 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8012 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1842 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6393 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1802 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1799 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2742 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0155 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7102 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.3546 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.6471 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9971 estimate D2E/DX2 ! ! A46 A(1,26,27) 109.2414 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -48.8286 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 128.4607 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 71.9077 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -110.803 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -168.7638 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 8.5255 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -24.0858 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 155.025 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -144.1108 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 35.0 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 96.1481 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -84.7411 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 62.7723 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -174.1617 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -55.6386 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -22.2494 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 158.7207 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 160.4537 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -18.5763 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -178.8712 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.5156 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.1517 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.5074 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.4918 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.8768 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.4256 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.9431 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.563 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.2841 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -178.955 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.8922 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.3997 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.6542 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.4468 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.4993 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.1756 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.8243 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.7705 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.2296 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.5904 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.7849 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.4096 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.2151 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7512 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.4135 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3803 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.455 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1346 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.2668 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.0204 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.6189 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.4539 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.9101 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.3816 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.0746 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1229 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6086 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.577 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1545 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2758 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8352 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9927 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.1037 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.3484 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.9455 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7623 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.1652 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 1.550553 3 6 0 1.323911 0.000000 2.245513 4 6 0 2.500704 -0.446315 1.631097 5 6 0 3.702489 -0.446796 2.331145 6 6 0 3.744113 0.008182 3.644871 7 6 0 2.578290 0.457728 4.264284 8 6 0 1.377165 0.447829 3.572110 9 1 0 0.465819 0.791126 4.044085 10 1 0 2.610059 0.814904 5.286306 11 1 0 4.682039 0.012386 4.186861 12 1 0 4.604193 -0.804887 1.850245 13 1 0 2.490505 -0.821245 0.615592 14 8 0 -1.037969 0.049143 2.181295 15 6 0 0.913796 1.044873 -0.587036 16 6 0 1.241333 2.171940 0.166256 17 6 0 2.103645 3.138884 -0.342663 18 6 0 2.640401 2.990964 -1.617946 19 6 0 2.311795 1.871010 -2.377913 20 6 0 1.456390 0.901491 -1.864563 21 1 0 1.203345 0.033405 -2.459360 22 1 0 2.724189 1.750989 -3.372833 23 1 0 3.306907 3.745110 -2.019250 24 1 0 2.347902 4.010030 0.253520 25 1 0 0.818767 2.298881 1.157240 26 8 0 0.424065 -1.298017 -0.441341 27 1 0 -0.212705 -1.959593 -0.142273 28 1 0 -1.016853 0.202009 -0.349709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550553 0.000000 3 C 2.606736 1.495230 0.000000 4 C 3.018807 2.541497 1.400552 0.000000 5 C 4.397987 3.810167 2.421691 1.390811 0.000000 6 C 5.225278 4.290060 2.795647 2.409962 1.390903 7 C 5.004120 3.771132 2.420417 2.785137 2.412263 8 C 3.854491 2.486730 1.401159 2.414408 2.783429 9 H 4.146986 2.657173 2.144076 3.390358 3.865571 10 H 5.951597 4.629506 3.400686 3.868228 3.393857 11 H 6.281038 5.373244 3.878917 3.391246 2.148033 12 H 5.026912 4.683615 3.400637 2.145056 1.082851 13 H 2.693699 2.784100 2.166109 1.082556 2.133598 14 O 2.416163 1.215578 2.363264 3.615301 4.768684 15 C 1.507115 2.548739 3.046850 3.108382 4.303216 16 C 2.507165 2.859110 3.007899 3.253773 4.195451 17 C 3.794119 4.226368 4.142371 4.111817 4.750016 18 C 4.305268 5.094798 5.060171 4.731880 5.342429 19 C 3.807827 4.927263 5.084551 4.634419 5.429685 20 C 2.531868 3.820573 4.209865 3.889321 4.946394 21 H 2.738176 4.186712 4.706536 4.317999 5.424505 22 H 4.675807 5.892954 6.049179 5.469681 6.190533 23 H 5.388771 6.140438 6.012182 5.616319 6.054296 24 H 4.653736 4.824446 4.593140 4.666913 5.100463 25 H 2.700822 2.471827 2.593138 3.254160 4.151223 26 O 1.435083 2.415020 3.116690 3.054967 4.377136 27 H 1.976231 2.598251 3.450032 3.577351 4.871868 28 H 1.094118 2.164669 3.500738 4.088658 5.466271 6 7 8 9 10 6 C 0.000000 7 C 1.394600 0.000000 8 C 2.408532 1.386328 0.000000 9 H 3.394051 2.149924 1.082203 0.000000 10 H 2.152020 1.083103 2.143185 2.478193 0.000000 11 H 1.083271 2.151762 3.389649 4.289910 2.479096 12 H 2.149768 3.395006 3.866242 4.948367 4.290317 13 H 3.381717 3.867355 3.404566 4.295772 4.950439 14 O 5.001204 4.193223 2.815348 2.506373 4.851349 15 C 5.195619 5.162421 4.227253 4.659652 6.117708 16 C 4.800679 4.638945 3.819797 4.188750 5.470820 17 C 5.328495 5.351434 4.805726 5.238130 6.110862 18 C 6.149180 6.404824 5.916079 6.451875 7.239120 19 C 6.464950 6.796114 6.188841 6.768739 7.742388 20 C 6.032043 6.246468 5.456143 5.992123 7.243852 21 H 6.611941 6.875894 6.048189 6.588845 7.911064 22 H 7.302451 7.747217 7.193396 7.812314 8.710338 23 H 6.799856 7.128854 6.771948 7.318595 7.902079 24 H 5.428209 5.362663 4.964337 5.317138 5.967117 25 H 4.471383 4.017399 3.093510 3.275939 4.739209 26 O 5.424574 5.465001 4.479304 4.948263 6.484516 27 H 5.819880 5.748987 4.703191 5.054943 6.718281 28 H 6.217800 5.854860 4.601349 4.674484 6.730141 11 12 13 14 15 11 H 0.000000 12 H 2.476645 0.000000 13 H 4.272203 2.447920 0.000000 14 O 6.061529 5.716026 3.957162 0.000000 15 C 6.168936 4.793849 2.722999 3.530513 0.000000 16 C 5.715539 4.796472 3.274369 3.709699 1.394636 17 C 6.077803 5.158965 4.092742 5.078051 2.420814 18 C 6.836373 5.503936 4.420871 6.051359 2.798430 19 C 7.222796 5.503892 4.030043 5.943609 2.417466 20 C 6.914843 5.159476 3.191925 4.828798 1.395364 21 H 7.501599 5.553485 3.441299 5.153583 2.147674 22 H 8.000305 6.111257 4.751688 6.920871 3.396585 23 H 7.371569 6.112153 5.334839 7.083975 3.881945 24 H 6.074579 5.551919 4.846921 5.555993 3.399316 25 H 5.415859 4.943995 3.580960 3.091517 2.150364 26 O 6.423998 4.792496 2.369514 3.290989 2.397957 27 H 6.825585 5.339100 3.029446 3.180417 3.239388 28 H 7.286548 6.119624 3.778944 2.535704 2.119941 16 17 18 19 20 16 C 0.000000 17 C 1.391963 0.000000 18 C 2.410719 1.391522 0.000000 19 C 2.776552 2.406880 1.392776 0.000000 20 C 2.405103 2.782274 2.414249 1.391119 0.000000 21 H 3.386537 3.864576 3.394150 2.147577 1.082307 22 H 3.860209 3.390171 2.150392 1.083670 2.145656 23 H 3.393802 2.150882 1.083518 2.152008 3.396250 24 H 2.147250 1.083508 2.150916 3.391334 3.865758 25 H 1.084769 2.146212 3.391015 3.861283 3.389772 26 O 3.616311 4.745189 4.969094 4.166121 2.815864 27 H 4.390784 5.603580 5.901342 5.103401 3.733358 28 H 3.040765 4.285183 4.770974 4.240173 2.983452 21 22 23 24 25 21 H 0.000000 22 H 2.469311 0.000000 23 H 4.288989 2.479570 0.000000 24 H 4.948057 4.288974 2.480999 0.000000 25 H 4.284866 4.944935 4.286316 2.466372 0.000000 26 O 2.540150 4.814630 6.019444 5.688527 3.955873 27 H 3.368402 5.729772 6.960916 6.507669 4.570259 28 H 3.067301 5.053119 5.834023 5.117273 3.168164 26 27 28 26 O 0.000000 27 H 0.965712 0.000000 28 H 2.081999 2.315644 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 -0.741116 1.753006 0.067086 2 6 0 0.710188 1.607511 -0.458996 3 6 0 1.478243 0.390898 -0.051988 4 6 0 1.159698 -0.358625 1.087437 5 6 0 1.921833 -1.469269 1.433810 6 6 0 3.000183 -1.849217 0.641718 7 6 0 3.323279 -1.111270 -0.496681 8 6 0 2.572109 0.003093 -0.837042 9 1 0 2.815997 0.585043 -1.716255 10 1 0 4.161038 -1.407881 -1.115789 11 1 0 3.589347 -2.717823 0.909831 12 1 0 1.673774 -2.034829 2.323291 13 1 0 0.336003 -0.072781 1.729112 14 8 0 1.191634 2.427230 -1.216558 15 6 0 -1.565343 0.507035 -0.131915 16 6 0 -1.215098 -0.394667 -1.136541 17 6 0 -1.944235 -1.565429 -1.324255 18 6 0 -3.039832 -1.840898 -0.511779 19 6 0 -3.398842 -0.941088 0.488861 20 6 0 -2.664068 0.224499 0.680500 21 1 0 -2.947564 0.921044 1.458859 22 1 0 -4.252570 -1.148228 1.123354 23 1 0 -3.613145 -2.748349 -0.659626 24 1 0 -1.661263 -2.255944 -2.109816 25 1 0 -0.368315 -0.181664 -1.780212 26 8 0 -0.674394 2.054609 1.468530 27 1 0 -0.225665 2.900933 1.590918 28 1 0 -1.227560 2.572284 -0.470733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7934009 0.4377585 0.3590816 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 1032.1533501936 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= 1.11D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2115 370. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1854 524. Error on total polarization charges = 0.01733 SCF Done: E(RB3LYP) = -691.361442916 A.U. after 15 cycles NFock= 15 Conv=0.28D-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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14874 -19.13595 -10.27875 -10.24772 -10.19522 Alpha occ. eigenvalues -- -10.19292 -10.18859 -10.18810 -10.18800 -10.18474 Alpha occ. eigenvalues -- -10.18389 -10.18178 -10.18077 -10.18056 -10.18016 Alpha occ. eigenvalues -- -10.17944 -1.07093 -1.04512 -0.87641 -0.86985 Alpha occ. eigenvalues -- -0.79587 -0.77075 -0.76212 -0.75683 -0.70972 Alpha occ. eigenvalues -- -0.64889 -0.62173 -0.61747 -0.60113 -0.56971 Alpha occ. eigenvalues -- -0.55173 -0.52869 -0.50999 -0.49227 -0.47370 Alpha occ. eigenvalues -- -0.46826 -0.46239 -0.44839 -0.44749 -0.44156 Alpha occ. eigenvalues -- -0.43382 -0.42938 -0.40962 -0.38916 -0.37850 Alpha occ. eigenvalues -- -0.37397 -0.37061 -0.36041 -0.35635 -0.35399 Alpha occ. eigenvalues -- -0.32092 -0.27932 -0.27284 -0.26913 -0.26121 Alpha occ. eigenvalues -- -0.25407 Alpha virt. eigenvalues -- -0.07852 -0.03086 -0.02450 -0.02127 -0.00211 Alpha virt. eigenvalues -- 0.00353 0.01378 0.01692 0.02170 0.03200 Alpha virt. eigenvalues -- 0.03413 0.03909 0.04131 0.05043 0.05333 Alpha virt. eigenvalues -- 0.05943 0.06690 0.06918 0.07248 0.07746 Alpha virt. eigenvalues -- 0.08585 0.09336 0.09925 0.10578 0.10657 Alpha virt. eigenvalues -- 0.11229 0.11719 0.12071 0.12224 0.12573 Alpha virt. eigenvalues -- 0.13237 0.13800 0.14681 0.15215 0.15249 Alpha virt. eigenvalues -- 0.15599 0.15723 0.16206 0.16359 0.16992 Alpha virt. eigenvalues -- 0.17141 0.17450 0.17732 0.18230 0.18761 Alpha virt. eigenvalues -- 0.18930 0.19326 0.19599 0.20028 0.20206 Alpha virt. eigenvalues -- 0.20533 0.20713 0.21433 0.21486 0.21966 Alpha virt. eigenvalues -- 0.22151 0.22353 0.22785 0.22893 0.23206 Alpha virt. eigenvalues -- 0.23395 0.23935 0.24374 0.24967 0.25107 Alpha virt. eigenvalues -- 0.25856 0.25881 0.26340 0.26498 0.26865 Alpha virt. eigenvalues -- 0.27557 0.27810 0.28197 0.28945 0.29250 Alpha virt. eigenvalues -- 0.29679 0.30211 0.30618 0.31624 0.31786 Alpha virt. eigenvalues -- 0.32179 0.32462 0.32861 0.33842 0.34033 Alpha virt. eigenvalues -- 0.34496 0.35406 0.36662 0.36806 0.37578 Alpha virt. eigenvalues -- 0.38414 0.40770 0.41306 0.41889 0.44234 Alpha virt. eigenvalues -- 0.45562 0.46580 0.47563 0.47889 0.49183 Alpha virt. eigenvalues -- 0.49567 0.50523 0.50971 0.51302 0.51710 Alpha virt. eigenvalues -- 0.52469 0.52992 0.53050 0.53533 0.53836 Alpha virt. eigenvalues -- 0.54329 0.55409 0.56832 0.57067 0.57666 Alpha virt. eigenvalues -- 0.58490 0.58632 0.59824 0.60197 0.60837 Alpha virt. eigenvalues -- 0.61728 0.62732 0.62856 0.63642 0.63728 Alpha virt. eigenvalues -- 0.64210 0.64651 0.64959 0.65161 0.65949 Alpha virt. eigenvalues -- 0.66171 0.66455 0.66959 0.68346 0.69496 Alpha virt. eigenvalues -- 0.69695 0.69894 0.70105 0.71515 0.72150 Alpha virt. eigenvalues -- 0.72610 0.73090 0.73567 0.73905 0.75023 Alpha virt. eigenvalues -- 0.76359 0.76491 0.77312 0.77642 0.78298 Alpha virt. eigenvalues -- 0.79591 0.79979 0.80423 0.81085 0.81282 Alpha virt. eigenvalues -- 0.81567 0.81760 0.81945 0.82647 0.83040 Alpha virt. eigenvalues -- 0.83615 0.83811 0.84922 0.85868 0.86265 Alpha virt. eigenvalues -- 0.87238 0.87889 0.90174 0.91139 0.92074 Alpha virt. eigenvalues -- 0.94172 0.95686 0.96711 0.98426 0.99711 Alpha virt. eigenvalues -- 1.01919 1.02374 1.05281 1.05423 1.06587 Alpha virt. eigenvalues -- 1.07949 1.08674 1.09108 1.12118 1.12402 Alpha virt. eigenvalues -- 1.13373 1.14801 1.15403 1.16276 1.17581 Alpha virt. eigenvalues -- 1.18841 1.19659 1.20042 1.21235 1.22149 Alpha virt. eigenvalues -- 1.22305 1.23514 1.24340 1.25470 1.26304 Alpha virt. eigenvalues -- 1.27508 1.29331 1.30069 1.30420 1.31844 Alpha virt. eigenvalues -- 1.32996 1.33256 1.33839 1.34084 1.34823 Alpha virt. eigenvalues -- 1.35225 1.35787 1.36347 1.36497 1.37466 Alpha virt. eigenvalues -- 1.38748 1.40197 1.41943 1.42184 1.44083 Alpha virt. eigenvalues -- 1.44864 1.47856 1.49784 1.50231 1.50502 Alpha virt. eigenvalues -- 1.52793 1.52829 1.54490 1.55224 1.57101 Alpha virt. eigenvalues -- 1.57410 1.57771 1.58736 1.60268 1.61805 Alpha virt. eigenvalues -- 1.63486 1.64040 1.66144 1.66591 1.67296 Alpha virt. eigenvalues -- 1.69737 1.71957 1.73710 1.74451 1.76924 Alpha virt. eigenvalues -- 1.77492 1.80691 1.80755 1.82430 1.84737 Alpha virt. eigenvalues -- 1.85984 1.87947 1.89245 1.94562 1.95249 Alpha virt. eigenvalues -- 1.97472 1.97515 2.00741 2.01013 2.02617 Alpha virt. eigenvalues -- 2.06960 2.08740 2.13174 2.15840 2.18178 Alpha virt. eigenvalues -- 2.20276 2.22963 2.23718 2.25935 2.28637 Alpha virt. eigenvalues -- 2.33347 2.34721 2.34918 2.35496 2.37214 Alpha virt. eigenvalues -- 2.40328 2.45117 2.47575 2.56077 2.57483 Alpha virt. eigenvalues -- 2.58707 2.62537 2.62970 2.65849 2.66179 Alpha virt. eigenvalues -- 2.66724 2.66990 2.67924 2.69185 2.72031 Alpha virt. eigenvalues -- 2.74266 2.75003 2.75965 2.76601 2.78043 Alpha virt. eigenvalues -- 2.78612 2.79670 2.80340 2.83634 2.84139 Alpha virt. eigenvalues -- 2.84621 2.85307 2.85904 2.89134 2.91722 Alpha virt. eigenvalues -- 2.92135 2.93354 2.94206 2.95653 2.97141 Alpha virt. eigenvalues -- 2.98040 3.00284 3.03474 3.05248 3.06964 Alpha virt. eigenvalues -- 3.08134 3.10764 3.11200 3.13279 3.13491 Alpha virt. eigenvalues -- 3.14303 3.15986 3.16111 3.17559 3.20283 Alpha virt. eigenvalues -- 3.21045 3.22470 3.23560 3.27006 3.28122 Alpha virt. eigenvalues -- 3.29147 3.29564 3.29811 3.30718 3.31085 Alpha virt. eigenvalues -- 3.32696 3.33524 3.34397 3.36408 3.38368 Alpha virt. eigenvalues -- 3.39759 3.41380 3.41729 3.42440 3.43922 Alpha virt. eigenvalues -- 3.46950 3.47555 3.48932 3.50321 3.51361 Alpha virt. eigenvalues -- 3.52500 3.53098 3.53243 3.54888 3.56573 Alpha virt. eigenvalues -- 3.57421 3.58173 3.58880 3.59267 3.60406 Alpha virt. eigenvalues -- 3.60944 3.61634 3.62450 3.63060 3.63467 Alpha virt. eigenvalues -- 3.65759 3.66491 3.68775 3.69470 3.70893 Alpha virt. eigenvalues -- 3.73402 3.74689 3.74900 3.75645 3.75998 Alpha virt. eigenvalues -- 3.76594 3.76898 3.78519 3.81136 3.81589 Alpha virt. eigenvalues -- 3.82802 3.85475 3.86921 3.88659 3.89421 Alpha virt. eigenvalues -- 3.91663 3.92502 3.92699 3.93315 3.94048 Alpha virt. eigenvalues -- 3.94872 3.95622 3.97654 3.98543 4.00698 Alpha virt. eigenvalues -- 4.02177 4.06909 4.10615 4.11796 4.13049 Alpha virt. eigenvalues -- 4.13747 4.18163 4.27352 4.37864 4.53497 Alpha virt. eigenvalues -- 4.53677 4.55988 4.59913 4.65732 4.67168 Alpha virt. eigenvalues -- 4.81998 4.83507 4.85871 4.95780 5.12017 Alpha virt. eigenvalues -- 5.17911 5.29165 5.29983 5.37045 5.48419 Alpha virt. eigenvalues -- 5.80835 6.05809 6.81349 6.86341 6.92946 Alpha virt. eigenvalues -- 7.00353 7.05540 7.07975 7.18012 7.25179 Alpha virt. eigenvalues -- 7.27082 7.36238 23.68046 23.70116 23.91848 Alpha virt. eigenvalues -- 23.97225 23.99984 24.01113 24.04427 24.07970 Alpha virt. eigenvalues -- 24.10569 24.11062 24.12344 24.13245 24.18089 Alpha virt. eigenvalues -- 24.24422 50.00980 50.05254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.667080 -4.264662 3.122422 -0.554198 -0.606783 -0.067971 2 C -4.264662 10.459577 -4.605344 0.828387 0.532842 0.188044 3 C 3.122422 -4.605344 12.915361 -1.709326 -0.261584 -1.114074 4 C -0.554198 0.828387 -1.709326 11.056526 -2.837288 0.575767 5 C -0.606783 0.532842 -0.261584 -2.837288 9.535724 -0.222435 6 C -0.067971 0.188044 -1.114074 0.575767 -0.222435 5.647697 7 C -0.055656 -0.184461 0.634789 -0.860921 0.986761 -0.112232 8 C -0.245530 0.850258 -2.193683 -0.714098 -1.457411 0.790206 9 H -0.000515 -0.011604 -0.107033 0.018955 -0.009410 0.031264 10 H 0.001131 0.001633 0.023830 -0.006514 0.020842 -0.078557 11 H -0.000292 0.000940 -0.005873 0.026245 -0.075078 0.454860 12 H 0.002831 -0.001636 0.033071 -0.075216 0.456295 -0.086047 13 H 0.022282 -0.038610 -0.065596 0.491383 -0.066052 0.023022 14 O 0.044323 0.470294 0.088174 -0.002541 0.024275 -0.019538 15 C -3.524603 2.556681 -1.043206 -0.178925 0.287488 -0.042188 16 C 1.211213 -0.439886 -0.040672 0.252460 -0.310955 0.093154 17 C 1.025144 -0.950177 0.906183 -0.429832 0.049559 -0.061840 18 C -0.066298 -0.006620 -0.091295 0.098103 -0.052448 0.011437 19 C -0.449237 0.047182 -0.036984 -0.099447 0.142499 -0.008990 20 C -1.443367 0.494667 -0.916268 0.561334 0.145456 0.004064 21 H 0.007801 -0.010450 0.005651 -0.005192 -0.001131 0.000070 22 H -0.000649 0.001463 -0.000476 -0.000346 0.000231 -0.000035 23 H 0.001339 -0.000750 -0.000031 0.000084 0.000069 0.000081 24 H 0.004394 -0.001922 0.001174 -0.004802 -0.000473 0.000071 25 H -0.020029 0.025286 -0.007713 -0.021875 -0.004552 0.000800 26 O 0.036291 0.127297 -0.163401 -0.097835 0.118476 0.000155 27 H 0.087985 -0.003627 -0.006831 0.002306 -0.016022 0.001174 28 H 0.376674 -0.026042 -0.006327 -0.020109 0.006396 -0.000685 7 8 9 10 11 12 1 C -0.055656 -0.245530 -0.000515 0.001131 -0.000292 0.002831 2 C -0.184461 0.850258 -0.011604 0.001633 0.000940 -0.001636 3 C 0.634789 -2.193683 -0.107033 0.023830 -0.005873 0.033071 4 C -0.860921 -0.714098 0.018955 -0.006514 0.026245 -0.075216 5 C 0.986761 -1.457411 -0.009410 0.020842 -0.075078 0.456295 6 C -0.112232 0.790206 0.031264 -0.078557 0.454860 -0.086047 7 C 6.062435 -0.594017 -0.054753 0.441101 -0.083880 0.024965 8 C -0.594017 9.271544 0.472509 -0.059515 0.026605 -0.007945 9 H -0.054753 0.472509 0.535206 -0.005369 -0.000346 0.000088 10 H 0.441101 -0.059515 -0.005369 0.556911 -0.005061 -0.000344 11 H -0.083880 0.026605 -0.000346 -0.005061 0.555324 -0.005065 12 H 0.024965 -0.007945 0.000088 -0.000344 -0.005065 0.554906 13 H -0.006381 -0.014379 -0.000288 0.000084 -0.000369 -0.004613 14 O -0.007700 -0.256982 0.007504 0.000142 -0.000001 0.000027 15 C 0.022099 -0.108249 -0.001501 0.000736 0.000094 0.000249 16 C -0.050390 0.244507 -0.000819 -0.000659 -0.000106 -0.001820 17 C 0.056534 0.002703 0.003240 -0.000304 -0.000153 0.000656 18 C -0.007557 0.011690 0.000238 -0.000073 0.000074 -0.000214 19 C 0.007164 -0.003408 0.000037 0.000014 -0.000041 0.000233 20 C 0.010611 -0.179838 -0.000164 0.000024 0.000044 -0.000522 21 H 0.000017 0.000747 0.000000 -0.000000 0.000000 0.000000 22 H 0.000020 -0.000046 -0.000000 0.000000 0.000000 0.000000 23 H -0.000028 -0.000207 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000113 0.002946 0.000002 -0.000000 0.000000 0.000001 25 H -0.004608 0.018919 0.000100 0.000012 -0.000000 -0.000001 26 O 0.004437 0.083467 -0.000118 -0.000005 0.000006 -0.000157 27 H -0.000924 0.012742 0.000005 -0.000000 -0.000000 0.000001 28 H 0.003489 0.019270 -0.000003 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.022282 0.044323 -3.524603 1.211213 1.025144 -0.066298 2 C -0.038610 0.470294 2.556681 -0.439886 -0.950177 -0.006620 3 C -0.065596 0.088174 -1.043206 -0.040672 0.906183 -0.091295 4 C 0.491383 -0.002541 -0.178925 0.252460 -0.429832 0.098103 5 C -0.066052 0.024275 0.287488 -0.310955 0.049559 -0.052448 6 C 0.023022 -0.019538 -0.042188 0.093154 -0.061840 0.011437 7 C -0.006381 -0.007700 0.022099 -0.050390 0.056534 -0.007557 8 C -0.014379 -0.256982 -0.108249 0.244507 0.002703 0.011690 9 H -0.000288 0.007504 -0.001501 -0.000819 0.003240 0.000238 10 H 0.000084 0.000142 0.000736 -0.000659 -0.000304 -0.000073 11 H -0.000369 -0.000001 0.000094 -0.000106 -0.000153 0.000074 12 H -0.004613 0.000027 0.000249 -0.001820 0.000656 -0.000214 13 H 0.530847 0.000782 -0.007508 -0.022322 -0.000743 0.002019 14 O 0.000782 8.133121 0.032708 -0.077282 -0.011225 0.000932 15 C -0.007508 0.032708 11.345853 -2.585963 -0.501554 -1.083828 16 C -0.022322 -0.077282 -2.585963 10.458913 -1.572865 0.622021 17 C -0.000743 -0.011225 -0.501554 -1.572865 8.606490 -0.125858 18 C 0.002019 0.000932 -1.083828 0.622021 -0.125858 5.761161 19 C -0.000213 0.001964 0.403436 -0.994479 0.690988 0.139132 20 C 0.025613 0.006602 -0.118517 -0.841377 -1.699927 0.531558 21 H -0.000083 0.000069 -0.073880 0.039145 -0.007883 0.027263 22 H 0.000014 -0.000003 0.022853 -0.004773 0.020236 -0.079006 23 H 0.000002 -0.000000 -0.005224 0.020640 -0.074492 0.456152 24 H -0.000004 0.000052 0.025866 -0.088067 0.479604 -0.087947 25 H 0.000063 0.000249 -0.057917 0.523963 -0.168924 0.025966 26 O -0.003556 -0.004511 -0.178516 0.107310 0.007492 0.006775 27 H -0.001673 -0.005568 0.007398 0.014404 -0.000518 -0.000868 28 H -0.000406 -0.000742 0.008166 -0.125670 -0.013061 0.000029 19 20 21 22 23 24 1 C -0.449237 -1.443367 0.007801 -0.000649 0.001339 0.004394 2 C 0.047182 0.494667 -0.010450 0.001463 -0.000750 -0.001922 3 C -0.036984 -0.916268 0.005651 -0.000476 -0.000031 0.001174 4 C -0.099447 0.561334 -0.005192 -0.000346 0.000084 -0.004802 5 C 0.142499 0.145456 -0.001131 0.000231 0.000069 -0.000473 6 C -0.008990 0.004064 0.000070 -0.000035 0.000081 0.000071 7 C 0.007164 0.010611 0.000017 0.000020 -0.000028 -0.000113 8 C -0.003408 -0.179838 0.000747 -0.000046 -0.000207 0.002946 9 H 0.000037 -0.000164 0.000000 -0.000000 0.000000 0.000002 10 H 0.000014 0.000024 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000041 0.000044 0.000000 0.000000 -0.000000 0.000000 12 H 0.000233 -0.000522 0.000000 0.000000 0.000000 0.000001 13 H -0.000213 0.025613 -0.000083 0.000014 0.000002 -0.000004 14 O 0.001964 0.006602 0.000069 -0.000003 -0.000000 0.000052 15 C 0.403436 -0.118517 -0.073880 0.022853 -0.005224 0.025866 16 C -0.994479 -0.841377 0.039145 -0.004773 0.020640 -0.088067 17 C 0.690988 -1.699927 -0.007883 0.020236 -0.074492 0.479604 18 C 0.139132 0.531558 0.027263 -0.079006 0.456152 -0.087947 19 C 6.209461 -0.282190 -0.069989 0.446517 -0.075931 0.030349 20 C -0.282190 9.362451 0.432237 -0.063503 0.021099 -0.017338 21 H -0.069989 0.432237 0.543177 -0.005627 -0.000366 0.000084 22 H 0.446517 -0.063503 -0.005627 0.562573 -0.005180 -0.000364 23 H -0.075931 0.021099 -0.000366 -0.005180 0.562674 -0.005136 24 H 0.030349 -0.017338 0.000084 -0.000364 -0.005136 0.560040 25 H -0.015834 0.042147 -0.000366 0.000087 -0.000393 -0.004856 26 O 0.051648 -0.008334 0.000991 0.000039 -0.000012 0.000034 27 H -0.012429 -0.047659 -0.000814 -0.000001 0.000000 -0.000001 28 H 0.013730 0.083660 0.000858 0.000005 -0.000002 0.000023 25 26 27 28 1 C -0.020029 0.036291 0.087985 0.376674 2 C 0.025286 0.127297 -0.003627 -0.026042 3 C -0.007713 -0.163401 -0.006831 -0.006327 4 C -0.021875 -0.097835 0.002306 -0.020109 5 C -0.004552 0.118476 -0.016022 0.006396 6 C 0.000800 0.000155 0.001174 -0.000685 7 C -0.004608 0.004437 -0.000924 0.003489 8 C 0.018919 0.083467 0.012742 0.019270 9 H 0.000100 -0.000118 0.000005 -0.000003 10 H 0.000012 -0.000005 -0.000000 -0.000001 11 H -0.000000 0.000006 -0.000000 0.000000 12 H -0.000001 -0.000157 0.000001 -0.000001 13 H 0.000063 -0.003556 -0.001673 -0.000406 14 O 0.000249 -0.004511 -0.005568 -0.000742 15 C -0.057917 -0.178516 0.007398 0.008166 16 C 0.523963 0.107310 0.014404 -0.125670 17 C -0.168924 0.007492 -0.000518 -0.013061 18 C 0.025966 0.006775 -0.000868 0.000029 19 C -0.015834 0.051648 -0.012429 0.013730 20 C 0.042147 -0.008334 -0.047659 0.083660 21 H -0.000366 0.000991 -0.000814 0.000858 22 H 0.000087 0.000039 -0.000001 0.000005 23 H -0.000393 -0.000012 0.000000 -0.000002 24 H -0.004856 0.000034 -0.000001 0.000023 25 H 0.548844 0.000081 -0.000070 0.000074 26 O 0.000081 8.120762 0.238220 -0.052286 27 H -0.000070 0.238220 0.439323 -0.005737 28 H 0.000074 -0.052286 -0.005737 0.580440 Mulliken charges: 1 1 C -0.311119 2 C -0.038757 3 C 0.645062 4 C -0.293081 5 C -0.385289 6 C -0.007272 7 C -0.230801 8 C 0.027195 9 H 0.122775 10 H 0.109941 11 H 0.112074 12 H 0.110259 13 H 0.136684 14 O -0.425123 15 C 0.797951 16 C -0.429623 17 C -0.229473 18 C -0.092536 19 C -0.135182 20 C -0.102563 21 H 0.117670 22 H 0.105970 23 H 0.105612 24 H 0.106384 25 H 0.120549 26 O -0.394748 27 H 0.299181 28 H 0.158258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.152861 2 C -0.038757 3 C 0.645062 4 C -0.156397 5 C -0.275030 6 C 0.104801 7 C -0.120860 8 C 0.149970 14 O -0.425123 15 C 0.797951 16 C -0.309074 17 C -0.123089 18 C 0.013077 19 C -0.029212 20 C 0.015108 26 O -0.095567 Electronic spatial extent (au): = 3334.6740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2573 Y= -2.2873 Z= 1.2723 Tot= 2.6300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9370 YY= -89.2652 ZZ= -92.9693 XY= -5.7214 XZ= -0.7179 YZ= 6.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1201 YY= 0.7920 ZZ= -2.9121 XY= -5.7214 XZ= -0.7179 YZ= 6.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6788 YYY= 10.9082 ZZZ= 5.0044 XYY= -10.4208 XXY= -31.7332 XXZ= 5.3427 XZZ= 4.4030 YZZ= -6.9402 YYZ= 25.7070 XYZ= 2.2649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2617.7625 YYYY= -1181.5473 ZZZZ= -615.0554 XXXY= -28.1436 XXXZ= -117.1996 YYYX= -38.4853 YYYZ= 87.7577 ZZZX= -17.3232 ZZZY= 13.4996 XXYY= -601.2038 XXZZ= -554.8589 YYZZ= -297.0805 XXYZ= 3.3005 YYXZ= 49.2127 ZZXY= -8.1510 N-N= 1.032153350194D+03 E-N=-3.675001717837D+03 KE= 6.885508267167D+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 -0.001745920 -0.005722874 0.002614609 2 6 0.008168201 0.007989386 -0.001771874 3 6 0.000619911 -0.007706221 0.003685503 4 6 0.003358789 -0.002468349 -0.000066289 5 6 -0.002019145 0.000214332 0.000179079 6 6 -0.000004499 0.000566086 0.001198483 7 6 0.001299832 0.000384521 0.000305248 8 6 -0.001206832 -0.001580860 -0.001186405 9 1 -0.000056051 0.000081972 0.000341407 10 1 0.000028169 0.000097064 0.000089076 11 1 0.000083026 0.000091142 0.000275135 12 1 0.000119985 -0.000057845 -0.000093021 13 1 -0.001539511 0.001189390 0.001978016 14 8 -0.004918862 -0.001606816 -0.002875953 15 6 0.004984681 0.002828532 0.001173380 16 6 -0.001057926 0.005285689 -0.003418524 17 6 -0.002583236 0.000895213 -0.000591779 18 6 0.000389481 -0.000319616 -0.000235532 19 6 0.000184439 0.000731985 0.000116898 20 6 -0.002224449 -0.000355185 -0.000289642 21 1 0.000625792 -0.000576834 0.000306185 22 1 -0.000111979 -0.000063100 0.000021223 23 1 0.000281966 -0.000226646 0.000153805 24 1 0.000144428 -0.000154372 0.000093759 25 1 0.001939656 0.002148608 -0.002105653 26 8 -0.000604910 -0.000192935 -0.002823959 27 1 -0.001536611 0.000945208 -0.000824219 28 1 -0.002618427 -0.002417472 0.003751045 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168201 RMS 0.002352941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020735893 RMS 0.003794882 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 0.00475 0.00672 0.00829 0.01228 Eigenvalues --- 0.01556 0.01696 0.02094 0.02142 0.02160 Eigenvalues --- 0.02167 0.02175 0.02179 0.02182 0.02189 Eigenvalues --- 0.02191 0.02193 0.02195 0.02198 0.02199 Eigenvalues --- 0.02203 0.02210 0.02226 0.05705 0.06297 Eigenvalues --- 0.08237 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18535 0.19863 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23478 Eigenvalues --- 0.24976 0.24996 0.24997 0.25000 0.27604 Eigenvalues --- 0.31642 0.32883 0.34341 0.35424 0.35555 Eigenvalues --- 0.35573 0.35574 0.35602 0.35622 0.35652 Eigenvalues --- 0.35687 0.35717 0.35729 0.40268 0.41983 Eigenvalues --- 0.42438 0.42457 0.42531 0.45890 0.46209 Eigenvalues --- 0.46562 0.46698 0.46974 0.47014 0.47068 Eigenvalues --- 0.47673 0.54263 0.97370 RFO step: Lambda=-1.72687640D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.36118159 RMS(Int)= 0.01696746 Iteration 2 RMS(Cart)= 0.06613075 RMS(Int)= 0.00139295 Iteration 3 RMS(Cart)= 0.00200288 RMS(Int)= 0.00123064 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00123064 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93012 0.00206 0.00000 0.00702 0.00702 2.93714 R2 2.84803 0.01049 0.00000 0.03143 0.03143 2.87946 R3 2.71191 -0.00019 0.00000 -0.00044 -0.00044 2.71147 R4 2.06758 0.00079 0.00000 0.00218 0.00218 2.06977 R5 2.82557 0.00372 0.00000 0.01075 0.01075 2.83632 R6 2.29711 0.00264 0.00000 0.00267 0.00267 2.29978 R7 2.64666 -0.00017 0.00000 -0.00038 -0.00038 2.64628 R8 2.64781 -0.00008 0.00000 -0.00020 -0.00020 2.64761 R9 2.62825 -0.00025 0.00000 -0.00052 -0.00052 2.62773 R10 2.04573 -0.00225 0.00000 -0.00602 -0.00602 2.03971 R11 2.62843 0.00094 0.00000 0.00194 0.00194 2.63036 R12 2.04629 0.00016 0.00000 0.00043 0.00043 2.04672 R13 2.63541 -0.00121 0.00000 -0.00249 -0.00249 2.63292 R14 2.04708 0.00021 0.00000 0.00056 0.00056 2.04765 R15 2.61978 0.00081 0.00000 0.00163 0.00163 2.62141 R16 2.04677 0.00012 0.00000 0.00031 0.00031 2.04708 R17 2.04507 0.00022 0.00000 0.00059 0.00059 2.04566 R18 2.63548 0.00390 0.00000 0.00830 0.00844 2.64392 R19 2.63686 0.00029 0.00000 0.00072 0.00084 2.63769 R20 2.63043 -0.00051 0.00000 -0.00094 -0.00094 2.62949 R21 2.04992 -0.00243 0.00000 -0.00653 -0.00653 2.04338 R22 2.62960 -0.00061 0.00000 -0.00137 -0.00150 2.62809 R23 2.04753 -0.00004 0.00000 -0.00011 -0.00011 2.04743 R24 2.63197 -0.00124 0.00000 -0.00277 -0.00290 2.62907 R25 2.04755 -0.00004 0.00000 -0.00011 -0.00011 2.04744 R26 2.62883 0.00022 0.00000 0.00035 0.00035 2.62919 R27 2.04784 -0.00006 0.00000 -0.00015 -0.00015 2.04769 R28 2.04526 0.00015 0.00000 0.00039 0.00039 2.04566 R29 1.82493 0.00011 0.00000 0.00019 0.00019 1.82513 A1 1.97090 0.01668 0.00000 0.09687 0.09615 2.06704 A2 1.88340 -0.00310 0.00000 0.00558 0.00277 1.88617 A3 1.89613 -0.00642 0.00000 -0.04931 -0.04872 1.84741 A4 1.90511 -0.00352 0.00000 0.00600 0.00337 1.90848 A5 1.88704 -0.00414 0.00000 -0.02864 -0.02751 1.85953 A6 1.92126 0.00038 0.00000 -0.03293 -0.03352 1.88774 A7 2.05419 0.02074 0.00000 0.08042 0.07340 2.12758 A8 2.11634 -0.01613 0.00000 -0.05761 -0.06438 2.05196 A9 2.11167 -0.00440 0.00000 -0.01350 -0.02093 2.09074 A10 2.14131 0.00509 0.00000 0.01904 0.01899 2.16030 A11 2.06429 -0.00428 0.00000 -0.01601 -0.01605 2.04824 A12 2.07747 -0.00082 0.00000 -0.00329 -0.00334 2.07413 A13 2.10057 -0.00022 0.00000 -0.00105 -0.00105 2.09951 A14 2.11061 -0.00154 0.00000 -0.00873 -0.00873 2.10188 A15 2.07166 0.00176 0.00000 0.00987 0.00987 2.08153 A16 2.09573 0.00097 0.00000 0.00407 0.00406 2.09979 A17 2.08992 -0.00051 0.00000 -0.00217 -0.00217 2.08775 A18 2.09753 -0.00046 0.00000 -0.00189 -0.00189 2.09564 A19 2.09432 -0.00067 0.00000 -0.00278 -0.00279 2.09152 A20 2.09410 0.00056 0.00000 0.00265 0.00266 2.09676 A21 2.09477 0.00011 0.00000 0.00013 0.00013 2.09489 A22 2.09465 -0.00038 0.00000 -0.00163 -0.00164 2.09301 A23 2.09542 0.00018 0.00000 0.00075 0.00076 2.09618 A24 2.09312 0.00020 0.00000 0.00088 0.00088 2.09400 A25 2.10357 0.00111 0.00000 0.00458 0.00456 2.10813 A26 2.07407 -0.00028 0.00000 -0.00074 -0.00075 2.07333 A27 2.10552 -0.00084 0.00000 -0.00388 -0.00389 2.10163 A28 2.08552 0.01443 0.00000 0.05414 0.05274 2.13826 A29 2.11899 -0.01106 0.00000 -0.04125 -0.04232 2.07667 A30 2.07858 -0.00333 0.00000 -0.01176 -0.01240 2.06618 A31 2.10528 0.00087 0.00000 0.00401 0.00423 2.10951 A32 2.09038 0.00223 0.00000 0.01303 0.01287 2.10325 A33 2.08752 -0.00311 0.00000 -0.01708 -0.01726 2.07026 A34 2.09461 0.00074 0.00000 0.00278 0.00274 2.09735 A35 2.09093 -0.00041 0.00000 -0.00156 -0.00156 2.08936 A36 2.09761 -0.00033 0.00000 -0.00113 -0.00114 2.09647 A37 2.08810 -0.00053 0.00000 -0.00323 -0.00341 2.08469 A38 2.09754 0.00027 0.00000 0.00167 0.00174 2.09928 A39 2.09754 0.00025 0.00000 0.00153 0.00160 2.09914 A40 2.09918 0.00034 0.00000 0.00047 0.00043 2.09961 A41 2.09467 -0.00006 0.00000 0.00038 0.00040 2.09506 A42 2.08934 -0.00028 0.00000 -0.00084 -0.00083 2.08851 A43 2.10058 0.00190 0.00000 0.00778 0.00795 2.10853 A44 2.08824 -0.00101 0.00000 -0.00417 -0.00429 2.08394 A45 2.09434 -0.00089 0.00000 -0.00352 -0.00366 2.09069 A46 1.90662 -0.00210 0.00000 -0.01187 -0.01187 1.89475 D1 -0.85222 -0.00661 0.00000 -0.29702 -0.29676 -1.14898 D2 2.24206 -0.00159 0.00000 -0.07470 -0.07709 2.16497 D3 1.25503 -0.00268 0.00000 -0.22488 -0.22312 1.03191 D4 -1.93388 0.00234 0.00000 -0.00257 -0.00345 -1.93733 D5 -2.94548 -0.00758 0.00000 -0.28868 -0.28673 3.05097 D6 0.14880 -0.00256 0.00000 -0.06636 -0.06706 0.08174 D7 -0.42038 -0.00251 0.00000 -0.12570 -0.12518 -0.54555 D8 2.70570 0.00027 0.00000 -0.04017 -0.03921 2.66649 D9 -2.51521 -0.00695 0.00000 -0.19943 -0.20029 -2.71550 D10 0.61087 -0.00416 0.00000 -0.11390 -0.11432 0.49654 D11 1.67810 -0.00295 0.00000 -0.14640 -0.14672 1.53138 D12 -1.47901 -0.00017 0.00000 -0.06087 -0.06075 -1.53977 D13 1.09558 -0.00763 0.00000 -0.03555 -0.03494 1.06064 D14 -3.03970 0.00868 0.00000 0.09006 0.08945 -2.95024 D15 -0.97108 0.00172 0.00000 0.03920 0.03920 -0.93188 D16 -0.38832 0.00153 0.00000 0.08215 0.08355 -0.30477 D17 2.77020 0.00216 0.00000 0.10039 0.10183 2.87203 D18 2.80044 -0.00313 0.00000 -0.13828 -0.13972 2.66073 D19 -0.32422 -0.00250 0.00000 -0.12003 -0.12144 -0.44566 D20 -3.12189 0.00024 0.00000 0.00658 0.00676 -3.11514 D21 -0.00900 0.00041 0.00000 0.01068 0.01080 0.00180 D22 0.00265 -0.00042 0.00000 -0.01190 -0.01189 -0.00924 D23 3.11554 -0.00026 0.00000 -0.00780 -0.00784 3.10770 D24 3.13272 0.00006 0.00000 -0.00057 -0.00037 3.13235 D25 -0.01530 -0.00025 0.00000 -0.00854 -0.00838 -0.02369 D26 0.00743 0.00061 0.00000 0.01676 0.01674 0.02416 D27 -3.14060 0.00030 0.00000 0.00879 0.00873 -3.13187 D28 -0.00983 0.00001 0.00000 0.00079 0.00083 -0.00899 D29 3.12910 0.00011 0.00000 0.00339 0.00339 3.13249 D30 -3.12335 -0.00009 0.00000 -0.00292 -0.00286 -3.12622 D31 0.01557 0.00000 0.00000 -0.00032 -0.00030 0.01527 D32 0.00698 0.00021 0.00000 0.00569 0.00567 0.01264 D33 -3.13556 0.00010 0.00000 0.00246 0.00243 -3.13312 D34 -3.13194 0.00011 0.00000 0.00308 0.00309 -3.12884 D35 0.00871 -0.00000 0.00000 -0.00015 -0.00014 0.00857 D36 0.00307 -0.00003 0.00000 -0.00088 -0.00091 0.00216 D37 -3.13853 -0.00013 0.00000 -0.00377 -0.00376 3.14090 D38 -3.13759 0.00009 0.00000 0.00235 0.00233 -3.13526 D39 0.00401 -0.00001 0.00000 -0.00053 -0.00052 0.00348 D40 -0.01030 -0.00039 0.00000 -0.01047 -0.01044 -0.02075 D41 3.13784 -0.00007 0.00000 -0.00237 -0.00231 3.13553 D42 3.13129 -0.00029 0.00000 -0.00759 -0.00759 3.12369 D43 -0.00375 0.00003 0.00000 0.00051 0.00053 -0.00322 D44 3.11980 0.00215 0.00000 0.06423 0.06622 -3.09717 D45 -0.02467 0.00148 0.00000 0.04748 0.04892 0.02425 D46 -0.00664 -0.00050 0.00000 -0.01903 -0.01898 -0.02562 D47 3.13208 -0.00117 0.00000 -0.03577 -0.03628 3.09580 D48 -3.12649 -0.00187 0.00000 -0.05294 -0.05058 3.10611 D49 0.02211 -0.00237 0.00000 -0.06677 -0.06479 -0.04268 D50 -0.00036 0.00106 0.00000 0.03284 0.03240 0.03204 D51 -3.13494 0.00056 0.00000 0.01901 0.01819 -3.11675 D52 0.00792 -0.00041 0.00000 -0.00771 -0.00731 0.00061 D53 3.14002 0.00005 0.00000 0.00284 0.00285 -3.14031 D54 -3.13080 0.00025 0.00000 0.00896 0.00962 -3.12118 D55 0.00130 0.00071 0.00000 0.01950 0.01978 0.02108 D56 -0.00214 0.00078 0.00000 0.02082 0.02057 0.01842 D57 3.13476 0.00052 0.00000 0.01250 0.01228 -3.13615 D58 -3.13421 0.00031 0.00000 0.01023 0.01037 -3.12384 D59 0.00270 0.00005 0.00000 0.00192 0.00208 0.00477 D60 -0.00481 -0.00022 0.00000 -0.00702 -0.00724 -0.01205 D61 3.13872 -0.00042 0.00000 -0.01269 -0.01251 3.12621 D62 3.14146 0.00004 0.00000 0.00129 0.00105 -3.14067 D63 0.00181 -0.00016 0.00000 -0.00438 -0.00422 -0.00241 D64 0.00608 -0.00070 0.00000 -0.02002 -0.01964 -0.01355 D65 3.14064 -0.00021 0.00000 -0.00615 -0.00537 3.13527 D66 -3.13744 -0.00050 0.00000 -0.01436 -0.01438 3.13136 D67 -0.00288 -0.00000 0.00000 -0.00049 -0.00012 -0.00300 Item Value Threshold Converged? Maximum Force 0.020736 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 1.339188 0.001800 NO RMS Displacement 0.412525 0.001200 NO Predicted change in Energy=-1.244445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220164 0.158232 0.059180 2 6 0 0.214745 0.171052 1.613388 3 6 0 1.463444 -0.062022 2.412874 4 6 0 2.625038 -0.644079 1.890483 5 6 0 3.731613 -0.854928 2.705730 6 6 0 3.698638 -0.479643 4.045707 7 6 0 2.546108 0.096175 4.576126 8 6 0 1.435290 0.291069 3.768412 9 1 0 0.533762 0.732584 4.173577 10 1 0 2.515490 0.389272 5.618541 11 1 0 4.565309 -0.638082 4.676499 12 1 0 4.621399 -1.313690 2.292361 13 1 0 2.663888 -0.954645 0.857489 14 8 0 -0.865867 0.193846 2.172692 15 6 0 0.991430 1.249724 -0.672665 16 6 0 1.143050 2.540227 -0.153912 17 6 0 1.809633 3.525836 -0.875314 18 6 0 2.336272 3.238113 -2.129900 19 6 0 2.171420 1.964578 -2.665145 20 6 0 1.497981 0.982526 -1.945572 21 1 0 1.369333 -0.003918 -2.372441 22 1 0 2.565379 1.734065 -3.647912 23 1 0 2.860030 4.002791 -2.690999 24 1 0 1.917297 4.518679 -0.455148 25 1 0 0.726820 2.796536 0.810605 26 8 0 0.689041 -1.126917 -0.373645 27 1 0 0.084893 -1.802793 -0.040485 28 1 0 -0.827307 0.259443 -0.244438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554270 0.000000 3 C 2.670980 1.500917 0.000000 4 C 3.127426 2.559440 1.400351 0.000000 5 C 4.512316 3.822854 2.420549 1.390537 0.000000 6 C 5.329077 4.298499 2.799401 2.413430 1.391928 7 C 5.081010 3.770767 2.424221 2.786913 2.410062 8 C 3.905455 2.479569 1.401053 2.411767 2.777716 9 H 4.166111 2.640390 2.143777 3.388385 3.860184 10 H 6.019002 4.624100 3.403934 3.870172 3.392854 11 H 6.390151 5.381891 3.882964 3.395080 2.150814 12 H 5.150196 4.699369 3.399100 2.143676 1.083077 13 H 2.801353 2.799443 2.158024 1.079369 2.136814 14 O 2.376481 1.216989 2.355598 3.601135 4.745617 15 C 1.523747 2.644392 3.385857 3.581186 4.832361 16 C 2.563402 3.098079 3.669161 4.063944 5.138608 17 C 3.839330 4.471228 4.879012 5.069784 5.975699 18 C 4.330780 5.283933 5.682387 5.596274 6.487162 19 C 3.806867 5.034993 5.513132 5.269213 6.263395 20 C 2.516209 3.869286 4.482000 4.316412 5.477221 21 H 2.694376 4.153374 4.786593 4.489891 5.665015 22 H 4.661096 5.970743 6.416644 6.027682 6.959293 23 H 5.414149 6.340938 6.672531 6.529823 7.313123 24 H 4.707260 5.106798 5.423500 5.714626 6.492961 25 H 2.789622 2.792821 3.358755 4.075193 5.094455 26 O 1.434848 2.420326 3.081946 3.017862 4.337484 27 H 1.968209 2.578414 3.309027 3.394642 4.662479 28 H 1.095273 2.131948 3.523093 4.158476 5.543380 6 7 8 9 10 6 C 0.000000 7 C 1.393282 0.000000 8 C 2.406997 1.387193 0.000000 9 H 3.391502 2.148627 1.082518 0.000000 10 H 2.151433 1.083270 2.144633 2.476495 0.000000 11 H 1.083568 2.150901 3.388947 4.287776 2.478842 12 H 2.149731 3.392658 3.860735 4.943176 4.289337 13 H 3.385419 3.866051 3.396282 4.287262 4.949318 14 O 4.979606 4.174639 2.801981 2.500548 4.831733 15 C 5.708127 5.594418 4.564997 4.895197 6.530115 16 C 5.769527 5.505926 4.530866 4.729267 6.311213 17 C 6.620321 6.482528 5.671688 5.909434 7.246131 18 C 7.335930 7.408549 6.654842 7.018586 8.257503 19 C 7.303571 7.487812 6.688287 7.139177 8.439160 20 C 6.547996 6.664588 5.756010 6.199691 7.655264 21 H 6.844311 7.048219 6.148288 6.640102 8.082330 22 H 8.085577 8.385575 7.639451 8.142857 9.363659 23 H 8.135028 8.256591 7.584903 7.951615 9.067782 24 H 6.958023 6.728125 5.995288 6.137897 7.368821 25 H 5.480049 4.978043 3.940548 3.950538 5.666613 26 O 5.385843 5.426314 4.441195 4.915189 6.445233 27 H 5.613096 5.565676 4.551431 4.938414 6.537394 28 H 6.279790 5.885951 4.606877 4.647067 6.750235 11 12 13 14 15 11 H 0.000000 12 H 2.478650 0.000000 13 H 4.277902 2.453492 0.000000 14 O 6.038114 5.691843 3.938014 0.000000 15 C 6.704474 5.342205 3.161919 3.558158 0.000000 16 C 6.719105 5.738976 3.943351 3.867084 1.399104 17 C 7.466900 6.431268 4.879249 5.248886 2.427181 18 C 8.143743 6.745155 5.158590 6.167135 2.808171 19 C 8.148882 6.428554 4.601450 5.980407 2.423504 20 C 7.475740 5.743555 3.601267 4.813511 1.395808 21 H 7.765563 5.835393 3.607243 5.068872 2.145616 22 H 8.883840 6.985906 5.247620 6.930018 3.400588 23 H 8.872750 7.496750 6.099706 7.214281 3.891620 24 H 7.741960 6.991245 5.677825 5.775442 3.404498 25 H 6.440165 5.852974 4.222060 3.341546 2.159337 26 O 6.385011 4.754568 2.333536 3.262818 2.414389 27 H 6.609131 5.124577 2.859533 3.128683 3.246432 28 H 7.355370 6.212769 3.857032 2.418327 2.114672 16 17 18 19 20 16 C 0.000000 17 C 1.391466 0.000000 18 C 2.411504 1.390726 0.000000 19 C 2.774024 2.402481 1.391242 0.000000 20 C 2.400511 2.776870 2.413376 1.391306 0.000000 21 H 3.383157 3.859329 3.391838 2.145693 1.082515 22 H 3.857584 3.386576 2.149188 1.083591 2.145254 23 H 3.394690 2.151169 1.083460 2.151549 3.396003 24 H 2.145803 1.083452 2.149462 3.387049 3.860255 25 H 1.081312 2.132296 3.381109 3.854849 3.388485 26 O 3.701669 4.812017 4.985106 4.123804 2.752287 27 H 4.471508 5.662681 5.902973 5.043364 3.658438 28 H 3.015374 4.245089 4.736631 4.214222 2.970466 21 22 23 24 25 21 H 0.000000 22 H 2.465348 0.000000 23 H 4.286884 2.479842 0.000000 24 H 4.942688 4.285771 2.480709 0.000000 25 H 4.288024 4.938372 4.273975 2.446455 0.000000 26 O 2.391465 4.735682 6.033010 5.778236 4.098458 27 H 3.213060 5.628118 6.959267 6.594745 4.721255 28 H 3.069687 5.026774 5.796099 5.071326 3.156782 26 27 28 26 O 0.000000 27 H 0.965815 0.000000 28 H 2.058640 2.264182 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 -0.688260 1.515337 0.197292 2 6 0 0.701889 1.389022 -0.486289 3 6 0 1.668234 0.299471 -0.123235 4 6 0 1.584126 -0.455615 1.053096 5 6 0 2.538206 -1.427953 1.332173 6 6 0 3.579413 -1.666987 0.439864 7 6 0 3.674455 -0.918048 -0.731158 8 6 0 2.733377 0.064319 -1.002509 9 1 0 2.802734 0.654741 -1.907184 10 1 0 4.483365 -1.100020 -1.428312 11 1 0 4.316892 -2.430761 0.656412 12 1 0 2.467362 -1.999769 2.249267 13 1 0 0.792049 -0.274353 1.763585 14 8 0 1.065222 2.307142 -1.197701 15 6 0 -1.714591 0.413663 -0.036726 16 6 0 -1.775807 -0.316201 -1.228801 17 6 0 -2.760550 -1.279213 -1.426457 18 6 0 -3.702899 -1.529044 -0.434649 19 6 0 -3.665256 -0.793181 0.745454 20 6 0 -2.684480 0.174633 0.938189 21 1 0 -2.666472 0.746469 1.857167 22 1 0 -4.403495 -0.969963 1.518708 23 1 0 -4.467377 -2.282014 -0.584636 24 1 0 -2.789798 -1.834344 -2.356426 25 1 0 -1.067534 -0.128909 -2.024104 26 8 0 -0.477764 1.677199 1.607356 27 1 0 0.034782 2.483059 1.751181 28 1 0 -1.129302 2.439909 -0.190356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8963685 0.3401505 0.3133988 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 1005.5315334045 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= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998626 -0.029648 -0.042848 0.005500 Ang= -6.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1817 515. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1200 1170. Error on total polarization charges = 0.01793 SCF Done: E(RB3LYP) = -691.363596469 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 -0.000752714 0.001858362 -0.002785780 2 6 0.004006714 -0.013097801 -0.003386802 3 6 -0.000459863 0.003368497 -0.001568550 4 6 0.001592682 0.002115128 -0.001675190 5 6 -0.000336230 0.000308914 0.000931744 6 6 0.000199270 -0.000415940 -0.000221031 7 6 -0.000305430 -0.000278772 0.000047148 8 6 -0.000671823 0.001422924 0.000368036 9 1 0.000181740 -0.000002918 0.000176521 10 1 -0.000135251 0.000065266 -0.000065316 11 1 0.000015735 0.000028003 -0.000114235 12 1 -0.000015388 -0.000127965 -0.000051178 13 1 -0.000811231 0.000836327 -0.000699196 14 8 -0.003650856 0.007817566 0.001360836 15 6 0.002878175 -0.000930684 0.002199616 16 6 -0.001908728 -0.003000555 0.000710340 17 6 -0.000125084 -0.000480547 -0.000302983 18 6 -0.000183782 0.000415138 -0.000849108 19 6 -0.000236197 0.000455016 -0.000022097 20 6 0.001622027 -0.001830876 -0.000629002 21 1 0.000579838 0.000350177 0.000475643 22 1 -0.000080143 -0.000150185 -0.000035200 23 1 0.000122397 -0.000019255 0.000117332 24 1 -0.000070138 -0.000192120 0.000298475 25 1 -0.000207310 -0.000728690 0.002755393 26 8 0.000913828 0.001549030 -0.000293960 27 1 -0.000854602 0.000463145 -0.001088668 28 1 -0.001307633 0.000202815 0.004347215 ------------------------------------------------------------------- Cartesian Forces: Max 0.013097801 RMS 0.002147174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010323677 RMS 0.002061603 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.15D-03 DEPred=-1.24D-02 R= 1.73D-01 Trust test= 1.73D-01 RLast= 6.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00603 0.00811 0.01075 0.01233 Eigenvalues --- 0.01664 0.01836 0.02102 0.02142 0.02149 Eigenvalues --- 0.02168 0.02178 0.02182 0.02183 0.02190 Eigenvalues --- 0.02192 0.02194 0.02197 0.02198 0.02204 Eigenvalues --- 0.02210 0.02223 0.02229 0.04955 0.06410 Eigenvalues --- 0.08710 0.15776 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.18958 0.21445 0.21886 Eigenvalues --- 0.21998 0.21999 0.22002 0.22521 0.23467 Eigenvalues --- 0.23615 0.24839 0.24985 0.25692 0.27966 Eigenvalues --- 0.31763 0.33002 0.34339 0.35479 0.35555 Eigenvalues --- 0.35573 0.35574 0.35602 0.35622 0.35652 Eigenvalues --- 0.35674 0.35722 0.35729 0.40281 0.41996 Eigenvalues --- 0.42426 0.42442 0.42602 0.45890 0.46209 Eigenvalues --- 0.46613 0.46708 0.46969 0.47011 0.47068 Eigenvalues --- 0.47671 0.54263 0.97334 RFO step: Lambda=-4.57950677D-03 EMin= 2.75841950D-03 Quartic linear search produced a step of -0.46625. Iteration 1 RMS(Cart)= 0.14047847 RMS(Int)= 0.01939388 Iteration 2 RMS(Cart)= 0.08363971 RMS(Int)= 0.00258231 Iteration 3 RMS(Cart)= 0.00236368 RMS(Int)= 0.00229541 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00229541 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00229541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93714 -0.00488 -0.00327 -0.00263 -0.00590 2.93124 R2 2.87946 -0.00542 -0.01465 0.02233 0.00767 2.88714 R3 2.71147 -0.00137 0.00021 -0.00232 -0.00212 2.70935 R4 2.06977 0.00006 -0.00102 0.00231 0.00129 2.07106 R5 2.83632 -0.00329 -0.00501 0.00536 0.00035 2.83667 R6 2.29978 0.00401 -0.00124 0.00501 0.00377 2.30355 R7 2.64628 -0.00046 0.00018 -0.00095 -0.00077 2.64551 R8 2.64761 0.00044 0.00009 0.00034 0.00044 2.64804 R9 2.62773 0.00010 0.00024 -0.00043 -0.00019 2.62754 R10 2.03971 0.00040 0.00281 -0.00548 -0.00267 2.03704 R11 2.63036 -0.00004 -0.00090 0.00191 0.00101 2.63137 R12 2.04672 0.00006 -0.00020 0.00053 0.00033 2.04705 R13 2.63292 0.00053 0.00116 -0.00189 -0.00072 2.63220 R14 2.04765 -0.00006 -0.00026 0.00048 0.00022 2.04786 R15 2.62141 -0.00020 -0.00076 0.00146 0.00069 2.62211 R16 2.04708 -0.00004 -0.00015 0.00025 0.00011 2.04719 R17 2.04566 -0.00009 -0.00028 0.00047 0.00019 2.04585 R18 2.64392 -0.00354 -0.00394 0.00426 0.00026 2.64419 R19 2.63769 0.00063 -0.00039 0.00159 0.00114 2.63884 R20 2.62949 -0.00006 0.00044 -0.00112 -0.00069 2.62880 R21 2.04338 0.00237 0.00305 -0.00294 0.00011 2.04349 R22 2.62809 0.00104 0.00070 -0.00030 0.00047 2.62856 R23 2.04743 -0.00007 0.00005 -0.00021 -0.00016 2.04727 R24 2.62907 0.00061 0.00135 -0.00212 -0.00071 2.62836 R25 2.04744 -0.00001 0.00005 -0.00013 -0.00008 2.04736 R26 2.62919 0.00022 -0.00016 0.00071 0.00055 2.62973 R27 2.04769 0.00003 0.00007 -0.00010 -0.00003 2.04766 R28 2.04566 -0.00058 -0.00018 -0.00049 -0.00067 2.04498 R29 1.82513 -0.00017 -0.00009 0.00003 -0.00006 1.82507 A1 2.06704 -0.01032 -0.04483 0.06113 0.01647 2.08351 A2 1.88617 0.00699 -0.00129 0.01643 0.01621 1.90238 A3 1.84741 -0.00103 0.02272 -0.05791 -0.03536 1.81205 A4 1.90848 0.00017 -0.00157 0.00083 0.00013 1.90861 A5 1.85953 0.00544 0.01283 -0.00784 0.00457 1.86410 A6 1.88774 -0.00086 0.01563 -0.02186 -0.00585 1.88189 A7 2.12758 -0.00351 -0.03422 0.08224 0.03289 2.16047 A8 2.05196 0.00071 0.03002 -0.04743 -0.03224 2.01972 A9 2.09074 0.00366 0.00976 0.00395 -0.00211 2.08863 A10 2.16030 -0.00150 -0.00885 0.01600 0.00712 2.16742 A11 2.04824 0.00035 0.00748 -0.01517 -0.00772 2.04052 A12 2.07413 0.00118 0.00156 -0.00048 0.00104 2.07516 A13 2.09951 -0.00072 0.00049 -0.00286 -0.00238 2.09714 A14 2.10188 -0.00079 0.00407 -0.01165 -0.00758 2.09430 A15 2.08153 0.00151 -0.00460 0.01456 0.00996 2.09150 A16 2.09979 0.00013 -0.00189 0.00438 0.00248 2.10227 A17 2.08775 -0.00013 0.00101 -0.00254 -0.00153 2.08622 A18 2.09564 -0.00000 0.00088 -0.00184 -0.00095 2.09469 A19 2.09152 0.00021 0.00130 -0.00221 -0.00092 2.09061 A20 2.09676 -0.00019 -0.00124 0.00207 0.00083 2.09758 A21 2.09489 -0.00002 -0.00006 0.00016 0.00010 2.09499 A22 2.09301 -0.00001 0.00076 -0.00153 -0.00077 2.09224 A23 2.09618 0.00016 -0.00035 0.00124 0.00089 2.09707 A24 2.09400 -0.00016 -0.00041 0.00028 -0.00012 2.09388 A25 2.10813 -0.00078 -0.00213 0.00279 0.00066 2.10880 A26 2.07333 0.00063 0.00035 0.00099 0.00134 2.07467 A27 2.10163 0.00015 0.00181 -0.00376 -0.00195 2.09969 A28 2.13826 -0.00797 -0.02459 0.03511 0.01116 2.14942 A29 2.07667 0.00516 0.01973 -0.03165 -0.01145 2.06522 A30 2.06618 0.00282 0.00578 -0.00661 -0.00056 2.06562 A31 2.10951 -0.00115 -0.00197 0.00128 -0.00079 2.10871 A32 2.10325 -0.00047 -0.00600 0.01069 0.00477 2.10802 A33 2.07026 0.00162 0.00805 -0.01211 -0.00398 2.06628 A34 2.09735 0.00023 -0.00128 0.00334 0.00207 2.09942 A35 2.08936 -0.00046 0.00073 -0.00305 -0.00232 2.08705 A36 2.09647 0.00023 0.00053 -0.00030 0.00023 2.09670 A37 2.08469 0.00001 0.00159 -0.00296 -0.00130 2.08340 A38 2.09928 -0.00006 -0.00081 0.00136 0.00051 2.09979 A39 2.09914 0.00006 -0.00075 0.00163 0.00085 2.09998 A40 2.09961 -0.00029 -0.00020 0.00034 0.00016 2.09976 A41 2.09506 0.00031 -0.00019 0.00101 0.00081 2.09588 A42 2.08851 -0.00002 0.00039 -0.00135 -0.00097 2.08754 A43 2.10853 -0.00161 -0.00371 0.00445 0.00066 2.10920 A44 2.08394 0.00080 0.00200 -0.00259 -0.00053 2.08342 A45 2.09069 0.00081 0.00171 -0.00191 -0.00013 2.09055 A46 1.89475 -0.00061 0.00553 -0.01381 -0.00828 1.88647 D1 -1.14898 0.00456 0.13836 0.17157 0.30817 -0.84081 D2 2.16497 -0.00151 0.03594 -0.08507 -0.04668 2.11830 D3 1.03191 0.00299 0.10403 0.23478 0.33665 1.36856 D4 -1.93733 -0.00307 0.00161 -0.02186 -0.01819 -1.95552 D5 3.05097 0.00479 0.13369 0.18846 0.31974 -2.91247 D6 0.08174 -0.00127 0.03127 -0.06818 -0.03510 0.04664 D7 -0.54555 0.00184 0.05836 -0.04873 0.00940 -0.53615 D8 2.66649 0.00145 0.01828 0.00482 0.02266 2.68915 D9 -2.71550 0.00019 0.09339 -0.12086 -0.02709 -2.74260 D10 0.49654 -0.00020 0.05330 -0.06731 -0.01383 0.48271 D11 1.53138 -0.00184 0.06841 -0.09133 -0.02276 1.50862 D12 -1.53977 -0.00223 0.02833 -0.03778 -0.00950 -1.54927 D13 1.06064 0.00411 0.01629 -0.00638 0.00956 1.07020 D14 -2.95024 -0.00387 -0.04171 0.08475 0.04338 -2.90686 D15 -0.93188 0.00221 -0.01828 0.06393 0.04567 -0.88621 D16 -0.30477 -0.00072 -0.03896 -0.05840 -0.09924 -0.40401 D17 2.87203 -0.00173 -0.04748 -0.07035 -0.11972 2.75231 D18 2.66073 0.00517 0.06514 0.19911 0.26614 2.92687 D19 -0.44566 0.00416 0.05662 0.18716 0.24566 -0.20000 D20 -3.11514 -0.00018 -0.00315 -0.00083 -0.00415 -3.11928 D21 0.00180 -0.00018 -0.00504 0.00167 -0.00349 -0.00169 D22 -0.00924 0.00083 0.00554 0.01102 0.01655 0.00731 D23 3.10770 0.00083 0.00366 0.01351 0.01721 3.12490 D24 3.13235 0.00004 0.00017 0.00377 0.00377 3.13612 D25 -0.02369 0.00040 0.00391 0.00532 0.00909 -0.01460 D26 0.02416 -0.00086 -0.00780 -0.00793 -0.01573 0.00843 D27 -3.13187 -0.00050 -0.00407 -0.00639 -0.01041 3.14090 D28 -0.00899 -0.00030 -0.00039 -0.00664 -0.00706 -0.01606 D29 3.13249 -0.00025 -0.00158 -0.00334 -0.00492 3.12757 D30 -3.12622 -0.00027 0.00134 -0.00874 -0.00747 -3.13369 D31 0.01527 -0.00022 0.00014 -0.00544 -0.00533 0.00994 D32 0.01264 -0.00022 -0.00264 -0.00100 -0.00362 0.00902 D33 -3.13312 0.00004 -0.00113 0.00290 0.00179 -3.13133 D34 -3.12884 -0.00027 -0.00144 -0.00432 -0.00578 -3.13462 D35 0.00857 -0.00000 0.00007 -0.00042 -0.00036 0.00821 D36 0.00216 0.00020 0.00042 0.00409 0.00453 0.00669 D37 3.14090 0.00027 0.00175 0.00372 0.00545 -3.13683 D38 -3.13526 -0.00006 -0.00108 0.00019 -0.00087 -3.13613 D39 0.00348 0.00000 0.00024 -0.00018 0.00005 0.00353 D40 -0.02075 0.00036 0.00487 0.00045 0.00527 -0.01547 D41 3.13553 -0.00000 0.00108 -0.00116 -0.00015 3.13538 D42 3.12369 0.00030 0.00354 0.00082 0.00435 3.12805 D43 -0.00322 -0.00007 -0.00025 -0.00079 -0.00107 -0.00429 D44 -3.09717 0.00012 -0.03088 0.05636 0.02463 -3.07254 D45 0.02425 0.00047 -0.02281 0.04798 0.02456 0.04881 D46 -0.02562 0.00060 0.00885 0.00214 0.01095 -0.01467 D47 3.09580 0.00095 0.01692 -0.00624 0.01088 3.10668 D48 3.10611 -0.00077 0.02358 -0.04428 -0.02173 3.08438 D49 -0.04268 -0.00052 0.03021 -0.05108 -0.02174 -0.06442 D50 0.03204 -0.00070 -0.01511 0.00528 -0.00963 0.02242 D51 -3.11675 -0.00045 -0.00848 -0.00152 -0.00964 -3.12639 D52 0.00061 -0.00012 0.00341 -0.00850 -0.00527 -0.00465 D53 -3.14031 0.00001 -0.00133 0.00145 0.00012 -3.14019 D54 -3.12118 -0.00044 -0.00449 -0.00053 -0.00530 -3.12648 D55 0.02108 -0.00031 -0.00922 0.00943 0.00008 0.02117 D56 0.01842 -0.00034 -0.00959 0.00752 -0.00196 0.01647 D57 -3.13615 0.00008 -0.00572 0.01081 0.00519 -3.13096 D58 -3.12384 -0.00047 -0.00483 -0.00248 -0.00737 -3.13121 D59 0.00477 -0.00005 -0.00097 0.00082 -0.00022 0.00455 D60 -0.01205 0.00027 0.00337 -0.00019 0.00328 -0.00877 D61 3.12621 0.00032 0.00583 -0.00155 0.00420 3.13041 D62 -3.14067 -0.00015 -0.00049 -0.00348 -0.00387 3.13865 D63 -0.00241 -0.00010 0.00197 -0.00484 -0.00294 -0.00535 D64 -0.01355 0.00032 0.00915 -0.00635 0.00264 -0.01092 D65 3.13527 0.00007 0.00250 0.00048 0.00265 3.13792 D66 3.13136 0.00027 0.00671 -0.00500 0.00171 3.13307 D67 -0.00300 0.00002 0.00006 0.00183 0.00172 -0.00128 Item Value Threshold Converged? Maximum Force 0.010324 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.785309 0.001800 NO RMS Displacement 0.216905 0.001200 NO Predicted change in Energy=-2.813449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137754 0.096307 0.032985 2 6 0 0.181765 -0.056464 1.575962 3 6 0 1.452502 -0.124882 2.372109 4 6 0 2.688914 -0.520031 1.847723 5 6 0 3.809429 -0.578462 2.668909 6 6 0 3.718212 -0.227258 4.013262 7 6 0 2.493864 0.175092 4.541710 8 6 0 1.370185 0.216365 3.728713 9 1 0 0.413939 0.522502 4.133605 10 1 0 2.417009 0.453875 5.585725 11 1 0 4.596367 -0.265294 4.647112 12 1 0 4.758294 -0.898122 2.255504 13 1 0 2.769184 -0.801177 0.810177 14 8 0 -0.884373 0.077801 2.151501 15 6 0 0.995692 1.167158 -0.638890 16 6 0 1.327485 2.379199 -0.023463 17 6 0 2.043411 3.354588 -0.709925 18 6 0 2.446384 3.135190 -2.023045 19 6 0 2.109663 1.939775 -2.649233 20 6 0 1.385555 0.968208 -1.964934 21 1 0 1.125234 0.042629 -2.461527 22 1 0 2.408661 1.761038 -3.675289 23 1 0 3.012473 3.890608 -2.554718 24 1 0 2.290624 4.285232 -0.213464 25 1 0 1.017357 2.587715 0.991279 26 8 0 0.407706 -1.176177 -0.569914 27 1 0 -0.281362 -1.792536 -0.290586 28 1 0 -0.907633 0.351154 -0.175200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551147 0.000000 3 C 2.692395 1.501100 0.000000 4 C 3.190856 2.564087 1.399943 0.000000 5 C 4.569968 3.824520 2.418456 1.390437 0.000000 6 C 5.363486 4.298378 2.799519 2.415519 1.392462 7 C 5.087835 3.767635 2.425198 2.789051 2.409550 8 C 3.897654 2.474088 1.401285 2.412354 2.775760 9 H 4.131950 2.632612 2.144898 3.389343 3.858343 10 H 6.012968 4.618978 3.404785 3.872349 3.392987 11 H 6.426519 5.381847 3.883199 3.397035 2.151890 12 H 5.222822 4.702635 3.397022 2.142795 1.083251 13 H 2.886855 2.799243 2.151897 1.077955 2.141634 14 O 2.352275 1.218985 2.356000 3.635666 4.767617 15 C 1.527807 2.658063 3.308195 3.449181 4.680367 16 C 2.574926 3.131021 3.467682 3.709496 4.707088 17 C 3.847056 4.508468 4.685597 4.687314 5.477611 18 C 4.334955 5.316766 5.561766 5.329381 6.137062 19 C 3.805403 5.055100 5.468870 5.158370 6.124815 20 C 2.511752 3.877759 4.473172 4.295341 5.453426 21 H 2.683390 4.147441 4.847597 4.618583 5.823404 22 H 4.656140 5.986487 6.406400 5.982097 6.905380 23 H 5.418204 6.376112 6.544562 6.240185 6.920550 24 H 4.716214 5.147782 5.180419 5.243823 5.854090 25 H 2.810542 2.834035 3.074773 3.631210 4.542553 26 O 1.433729 2.430965 3.294286 3.388127 4.734866 27 H 1.961653 2.590836 3.588495 3.874812 5.192991 28 H 1.095957 2.102263 3.505087 4.217385 5.586038 6 7 8 9 10 6 C 0.000000 7 C 1.392900 0.000000 8 C 2.406450 1.387560 0.000000 9 H 3.390405 2.147867 1.082619 0.000000 10 H 2.151676 1.083326 2.144935 2.475005 0.000000 11 H 1.083682 2.150713 3.388761 4.286842 2.479475 12 H 2.149778 3.392074 3.858978 4.941544 4.289508 13 H 3.389660 3.866942 3.392704 4.283046 4.950257 14 O 4.974234 4.139451 2.754964 2.410832 4.778541 15 C 5.567677 5.483368 4.485555 4.850848 6.424542 16 C 5.366968 5.201858 4.331108 4.643609 6.029670 17 C 6.159795 6.155629 5.477516 5.842575 6.941824 18 C 7.025710 7.201419 6.539148 6.990086 8.067446 19 C 7.188345 7.414268 6.647944 7.133795 8.373583 20 C 6.527577 6.647841 5.743093 6.191517 7.638121 21 H 6.979919 7.136947 6.197519 6.650713 8.160641 22 H 8.048731 8.369083 7.634376 8.154246 9.352814 23 H 7.784167 8.027036 7.461814 7.926549 8.856214 24 H 6.345533 6.288580 5.739656 6.047900 6.951681 25 H 4.934681 4.539426 3.638864 3.808338 5.255591 26 O 5.732835 5.683896 4.619927 5.000865 6.677294 27 H 6.080279 5.909697 4.787279 5.041459 6.845334 28 H 6.267075 5.818111 4.521853 4.510179 6.652222 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 4.283437 2.460676 0.000000 14 O 6.031940 5.727385 3.990017 0.000000 15 C 6.554280 5.176878 3.019836 3.536612 0.000000 16 C 6.284361 5.263552 3.590020 3.862540 1.399244 17 C 6.951185 5.852342 4.484176 5.243759 2.426441 18 C 7.789525 6.318110 4.860692 6.153730 2.809544 19 C 8.017647 6.255026 4.462656 5.956362 2.424736 20 C 7.453186 5.715824 3.570209 4.784395 1.396412 21 H 7.916838 6.027812 3.757476 5.031876 2.145542 22 H 8.840500 6.911311 5.178255 6.901365 3.401308 23 H 8.464431 7.008428 5.778802 7.202180 3.892940 24 H 7.046200 6.249189 5.210414 5.777209 3.402973 25 H 5.857822 5.267251 3.819200 3.355944 2.162384 26 O 6.752181 5.194989 2.760771 3.263132 2.416962 27 H 7.106726 5.716702 3.391210 3.134576 3.242216 28 H 7.343617 6.290607 3.977163 2.342819 2.122150 16 17 18 19 20 16 C 0.000000 17 C 1.391102 0.000000 18 C 2.412837 1.390973 0.000000 19 C 2.774809 2.401458 1.390866 0.000000 20 C 2.400746 2.775362 2.413409 1.391596 0.000000 21 H 3.382990 3.857490 3.391406 2.145576 1.082159 22 H 3.858355 3.386177 2.149332 1.083577 2.144910 23 H 3.395702 2.151664 1.083416 2.151685 3.396340 24 H 2.143991 1.083367 2.149753 3.386279 3.858684 25 H 1.081369 2.129548 3.380531 3.855682 3.390807 26 O 3.712857 4.819022 4.985547 4.114533 2.738733 27 H 4.479187 5.663329 5.892749 5.020992 3.633698 28 H 3.021878 4.244433 4.734429 4.212913 2.973654 21 22 23 24 25 21 H 0.000000 22 H 2.464414 0.000000 23 H 4.286875 2.480995 0.000000 24 H 4.940809 4.285991 2.481585 0.000000 25 H 4.290800 4.939229 4.272249 2.440118 0.000000 26 O 2.361892 4.719577 6.032957 5.787869 4.120180 27 H 3.171644 5.596457 6.947933 6.600024 4.745150 28 H 3.074903 5.023565 5.792847 5.070235 3.173085 26 27 28 26 O 0.000000 27 H 0.965783 0.000000 28 H 2.053937 2.236277 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 -0.734566 1.598457 0.046841 2 6 0 0.745253 1.489396 -0.405150 3 6 0 1.650759 0.352189 -0.030822 4 6 0 1.463233 -0.466773 1.088987 5 6 0 2.370395 -1.481856 1.371794 6 6 0 3.461367 -1.706347 0.536130 7 6 0 3.651308 -0.901756 -0.584907 8 6 0 2.757788 0.123817 -0.859032 9 1 0 2.902006 0.757007 -1.725252 10 1 0 4.495561 -1.073915 -1.241560 11 1 0 4.160456 -2.504809 0.755449 12 1 0 2.222612 -2.101138 2.248196 13 1 0 0.626214 -0.296998 1.746682 14 8 0 1.098344 2.286609 -1.257033 15 6 0 -1.656336 0.389844 -0.107401 16 6 0 -1.510917 -0.558355 -1.126054 17 6 0 -2.426570 -1.595636 -1.270252 18 6 0 -3.502280 -1.708474 -0.395654 19 6 0 -3.664446 -0.763279 0.611727 20 6 0 -2.753182 0.279356 0.749739 21 1 0 -2.889488 1.011980 1.534437 22 1 0 -4.504087 -0.834126 1.292992 23 1 0 -4.210097 -2.521840 -0.501592 24 1 0 -2.293833 -2.319468 -2.065319 25 1 0 -0.694231 -0.491663 -1.831700 26 8 0 -0.775276 2.056877 1.404697 27 1 0 -0.366162 2.931077 1.438418 28 1 0 -1.144341 2.392507 -0.587739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8547144 0.3645324 0.3153602 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 1007.9983162819 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= 1.46D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999077 0.036391 0.020786 -0.009477 Ang= 4.93 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= 14375163. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 336. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 558 511. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 336. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1839 530. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -691.361973327 A.U. after 15 cycles NFock= 15 Conv=0.28D-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 -0.001939109 -0.006054517 -0.003309527 2 6 0.006347711 0.029686469 0.000560164 3 6 -0.002744259 -0.007243714 -0.001907272 4 6 -0.002920623 0.000258758 0.000899778 5 6 0.001240565 0.000194484 -0.001089520 6 6 -0.000031403 -0.000234232 -0.000944821 7 6 -0.000645256 0.000224944 -0.000657315 8 6 -0.000344966 0.000233143 0.001929663 9 1 0.000468048 -0.000300510 -0.000315179 10 1 -0.000116436 0.000033831 -0.000126409 11 1 -0.000008992 -0.000192138 -0.000380242 12 1 0.000021229 0.000079206 0.000066834 13 1 0.000253377 -0.000694823 -0.003035739 14 8 -0.004007141 -0.008247846 0.002215267 15 6 0.001597410 -0.002658683 0.002416378 16 6 -0.003194487 -0.002445434 0.000694706 17 6 0.000558238 -0.000472180 -0.000302768 18 6 -0.000058737 0.000345931 -0.000414216 19 6 -0.000115256 0.000143767 0.000129410 20 6 0.001432359 -0.001408974 -0.000754899 21 1 0.000384850 0.000351192 0.000334222 22 1 -0.000042286 -0.000112832 -0.000058337 23 1 -0.000064408 0.000070933 0.000016287 24 1 -0.000097700 -0.000047355 0.000182770 25 1 -0.000401667 -0.001288428 0.002193760 26 8 0.004433599 -0.001278946 0.000258532 27 1 -0.000086089 0.000270505 -0.000982489 28 1 0.000081430 0.000787450 0.002380963 ------------------------------------------------------------------- Cartesian Forces: Max 0.029686469 RMS 0.003823021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014952682 RMS 0.002936720 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 2 DE= 1.62D-03 DEPred=-2.81D-03 R=-5.77D-01 Trust test=-5.77D-01 RLast= 6.96D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00687 0.00797 0.01222 0.01549 Eigenvalues --- 0.01680 0.02078 0.02138 0.02147 0.02165 Eigenvalues --- 0.02173 0.02179 0.02182 0.02188 0.02191 Eigenvalues --- 0.02192 0.02195 0.02198 0.02198 0.02204 Eigenvalues --- 0.02210 0.02226 0.03293 0.04630 0.06051 Eigenvalues --- 0.08767 0.15739 0.15945 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.17385 0.19735 0.21987 Eigenvalues --- 0.21998 0.21999 0.22033 0.22985 0.23411 Eigenvalues --- 0.23529 0.24526 0.24920 0.26022 0.27487 Eigenvalues --- 0.31383 0.32917 0.34339 0.35399 0.35554 Eigenvalues --- 0.35573 0.35574 0.35602 0.35622 0.35652 Eigenvalues --- 0.35714 0.35717 0.35737 0.40335 0.42009 Eigenvalues --- 0.42387 0.42447 0.42515 0.45890 0.46206 Eigenvalues --- 0.46526 0.46693 0.46970 0.47010 0.47068 Eigenvalues --- 0.47676 0.54263 0.97119 RFO step: Lambda=-4.53133237D-03 EMin= 2.52434549D-03 Quartic linear search produced a step of -0.61649. Iteration 1 RMS(Cart)= 0.18249545 RMS(Int)= 0.00760626 Iteration 2 RMS(Cart)= 0.02521946 RMS(Int)= 0.00090564 Iteration 3 RMS(Cart)= 0.00023926 RMS(Int)= 0.00090027 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00090027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93124 -0.00421 0.00364 -0.02034 -0.01670 2.91454 R2 2.88714 -0.00721 -0.00473 -0.02632 -0.03105 2.85609 R3 2.70935 0.00203 0.00130 -0.00077 0.00054 2.70989 R4 2.07106 -0.00035 -0.00080 -0.00054 -0.00134 2.06972 R5 2.83667 -0.00670 -0.00021 -0.01682 -0.01703 2.81964 R6 2.30355 0.00364 -0.00233 0.00425 0.00193 2.30548 R7 2.64551 -0.00108 0.00048 -0.00166 -0.00118 2.64433 R8 2.64804 -0.00014 -0.00027 0.00071 0.00045 2.64849 R9 2.62754 -0.00101 0.00012 -0.00062 -0.00050 2.62704 R10 2.03704 0.00312 0.00165 0.00495 0.00660 2.04364 R11 2.63137 -0.00035 -0.00062 -0.00065 -0.00128 2.63009 R12 2.04705 -0.00003 -0.00020 0.00004 -0.00016 2.04689 R13 2.63220 0.00165 0.00045 0.00263 0.00306 2.63526 R14 2.04786 -0.00022 -0.00013 -0.00044 -0.00057 2.04729 R15 2.62211 -0.00047 -0.00043 -0.00084 -0.00127 2.62084 R16 2.04719 -0.00011 -0.00007 -0.00025 -0.00031 2.04688 R17 2.04585 -0.00062 -0.00012 -0.00091 -0.00102 2.04483 R18 2.64419 -0.00375 -0.00016 -0.01051 -0.01065 2.63354 R19 2.63884 0.00041 -0.00070 0.00113 0.00044 2.63928 R20 2.62880 0.00018 0.00042 -0.00001 0.00041 2.62921 R21 2.04349 0.00193 -0.00007 0.00817 0.00810 2.05160 R22 2.62856 0.00080 -0.00029 0.00272 0.00242 2.63098 R23 2.04727 0.00002 0.00010 -0.00011 -0.00001 2.04726 R24 2.62836 0.00071 0.00044 0.00233 0.00274 2.63110 R25 2.04736 0.00001 0.00005 -0.00001 0.00004 2.04740 R26 2.62973 0.00008 -0.00034 0.00057 0.00023 2.62996 R27 2.04766 0.00006 0.00002 0.00016 0.00018 2.04784 R28 2.04498 -0.00055 0.00042 -0.00188 -0.00147 2.04352 R29 1.82507 -0.00040 0.00004 -0.00054 -0.00050 1.82457 A1 2.08351 -0.01080 -0.01015 -0.08454 -0.09497 1.98854 A2 1.90238 0.00465 -0.01000 0.02587 0.01367 1.91605 A3 1.81205 0.00176 0.02180 -0.00125 0.02088 1.83293 A4 1.90861 0.00104 -0.00008 -0.00307 -0.00473 1.90388 A5 1.86410 0.00336 -0.00282 0.04112 0.03849 1.90259 A6 1.88189 0.00087 0.00360 0.03366 0.03644 1.91833 A7 2.16047 -0.01495 -0.02027 -0.04664 -0.06125 2.09922 A8 2.01972 0.00892 0.01988 0.02091 0.04646 2.06618 A9 2.08863 0.00710 0.00130 0.02210 0.02905 2.11768 A10 2.16742 -0.00990 -0.00439 -0.02173 -0.02619 2.14123 A11 2.04052 0.00766 0.00476 0.01464 0.01932 2.05983 A12 2.07516 0.00225 -0.00064 0.00758 0.00690 2.08206 A13 2.09714 0.00027 0.00146 -0.00210 -0.00062 2.09652 A14 2.09430 -0.00014 0.00467 -0.00300 0.00166 2.09596 A15 2.09150 -0.00012 -0.00614 0.00518 -0.00097 2.09052 A16 2.10227 -0.00141 -0.00153 -0.00256 -0.00409 2.09818 A17 2.08622 0.00079 0.00094 0.00118 0.00212 2.08835 A18 2.09469 0.00062 0.00059 0.00138 0.00197 2.09666 A19 2.09061 0.00092 0.00057 0.00286 0.00341 2.09401 A20 2.09758 -0.00082 -0.00051 -0.00285 -0.00335 2.09423 A21 2.09499 -0.00010 -0.00006 -0.00002 -0.00008 2.09492 A22 2.09224 0.00035 0.00047 0.00124 0.00170 2.09394 A23 2.09707 -0.00003 -0.00055 0.00047 -0.00008 2.09699 A24 2.09388 -0.00032 0.00008 -0.00170 -0.00162 2.09225 A25 2.10880 -0.00238 -0.00041 -0.00693 -0.00733 2.10146 A26 2.07467 0.00106 -0.00083 0.00414 0.00330 2.07797 A27 2.09969 0.00132 0.00120 0.00288 0.00407 2.10375 A28 2.14942 -0.00897 -0.00688 -0.04479 -0.05187 2.09754 A29 2.06522 0.00619 0.00706 0.03206 0.03899 2.10421 A30 2.06562 0.00280 0.00035 0.01457 0.01481 2.08043 A31 2.10871 -0.00098 0.00049 -0.00694 -0.00648 2.10223 A32 2.10802 -0.00098 -0.00294 -0.00693 -0.00992 2.09810 A33 2.06628 0.00197 0.00245 0.01415 0.01656 2.08284 A34 2.09942 -0.00002 -0.00128 0.00047 -0.00084 2.09858 A35 2.08705 -0.00021 0.00143 -0.00233 -0.00089 2.08616 A36 2.09670 0.00023 -0.00014 0.00187 0.00174 2.09845 A37 2.08340 0.00009 0.00080 0.00182 0.00255 2.08594 A38 2.09979 -0.00011 -0.00032 -0.00131 -0.00161 2.09818 A39 2.09998 0.00002 -0.00052 -0.00042 -0.00093 2.09905 A40 2.09976 -0.00026 -0.00010 -0.00023 -0.00037 2.09940 A41 2.09588 0.00025 -0.00050 0.00108 0.00060 2.09648 A42 2.08754 0.00002 0.00060 -0.00085 -0.00023 2.08731 A43 2.10920 -0.00161 -0.00041 -0.00899 -0.00941 2.09978 A44 2.08342 0.00082 0.00033 0.00456 0.00487 2.08829 A45 2.09055 0.00079 0.00008 0.00449 0.00456 2.09511 A46 1.88647 0.00055 0.00511 0.00012 0.00523 1.89170 D1 -0.84081 -0.00371 -0.18998 0.01764 -0.17220 -1.01301 D2 2.11830 0.00396 0.02878 -0.00226 0.02586 2.14416 D3 1.36856 -0.00693 -0.20754 -0.03356 -0.24059 1.12797 D4 -1.95552 0.00075 0.01121 -0.05346 -0.04252 -1.99804 D5 -2.91247 -0.00307 -0.19712 0.01535 -0.18124 -3.09371 D6 0.04664 0.00461 0.02164 -0.00455 0.01682 0.06346 D7 -0.53615 -0.00007 -0.00580 -0.00694 -0.01181 -0.54796 D8 2.68915 -0.00047 -0.01397 -0.03408 -0.04684 2.64231 D9 -2.74260 0.00149 0.01670 0.03104 0.04700 -2.69560 D10 0.48271 0.00109 0.00853 0.00391 0.01196 0.49467 D11 1.50862 -0.00190 0.01403 -0.02930 -0.01586 1.49275 D12 -1.54927 -0.00230 0.00586 -0.05644 -0.05090 -1.60016 D13 1.07020 0.00536 -0.00589 0.08032 0.07528 1.14548 D14 -2.90686 -0.00440 -0.02674 -0.01312 -0.04052 -2.94738 D15 -0.88621 0.00060 -0.02815 0.05228 0.02393 -0.86228 D16 -0.40401 0.00457 0.06118 0.10445 0.16619 -0.23782 D17 2.75231 0.00424 0.07381 0.06499 0.13946 2.89177 D18 2.92687 -0.00345 -0.16407 0.12559 -0.03915 2.88772 D19 -0.20000 -0.00378 -0.15145 0.08613 -0.06588 -0.26587 D20 -3.11928 -0.00063 0.00256 -0.01689 -0.01397 -3.13326 D21 -0.00169 -0.00024 0.00215 -0.01276 -0.01032 -0.01201 D22 0.00731 -0.00026 -0.01020 0.02335 0.01317 0.02048 D23 3.12490 0.00014 -0.01061 0.02748 0.01683 -3.14145 D24 3.13612 0.00034 -0.00232 0.01012 0.00824 -3.13883 D25 -0.01460 0.00027 -0.00560 0.02009 0.01484 0.00024 D26 0.00843 0.00014 0.00970 -0.02690 -0.01726 -0.00882 D27 3.14090 0.00007 0.00642 -0.01693 -0.01065 3.13025 D28 -0.01606 0.00025 0.00435 -0.00551 -0.00107 -0.01713 D29 3.12757 0.00020 0.00303 -0.00517 -0.00213 3.12544 D30 -3.13369 -0.00014 0.00460 -0.00952 -0.00475 -3.13844 D31 0.00994 -0.00019 0.00328 -0.00918 -0.00582 0.00413 D32 0.00902 -0.00011 0.00223 -0.00930 -0.00710 0.00192 D33 -3.13133 -0.00010 -0.00110 -0.00070 -0.00186 -3.13319 D34 -3.13462 -0.00006 0.00356 -0.00965 -0.00604 -3.14066 D35 0.00821 -0.00005 0.00022 -0.00105 -0.00079 0.00742 D36 0.00669 -0.00000 -0.00280 0.00593 0.00308 0.00978 D37 -3.13683 0.00004 -0.00336 0.00927 0.00594 -3.13089 D38 -3.13613 -0.00001 0.00054 -0.00266 -0.00217 -3.13830 D39 0.00353 0.00003 -0.00003 0.00068 0.00068 0.00421 D40 -0.01547 0.00000 -0.00325 0.01240 0.00922 -0.00625 D41 3.13538 0.00008 0.00009 0.00228 0.00251 3.13789 D42 3.12805 -0.00004 -0.00268 0.00907 0.00637 3.13442 D43 -0.00429 0.00004 0.00066 -0.00106 -0.00033 -0.00462 D44 -3.07254 -0.00031 -0.01518 -0.00363 -0.01808 -3.09062 D45 0.04881 0.00016 -0.01514 0.01263 -0.00204 0.04677 D46 -0.01467 0.00024 -0.00675 0.02430 0.01763 0.00296 D47 3.10668 0.00071 -0.00671 0.04056 0.03367 3.14035 D48 3.08438 -0.00057 0.01340 -0.00938 0.00491 3.08929 D49 -0.06442 -0.00038 0.01340 0.00028 0.01442 -0.05000 D50 0.02242 -0.00036 0.00593 -0.03223 -0.02651 -0.00410 D51 -3.12639 -0.00017 0.00594 -0.02256 -0.01700 3.13980 D52 -0.00465 0.00007 0.00325 0.00035 0.00379 -0.00086 D53 -3.14019 0.00004 -0.00007 0.00011 0.00008 -3.14012 D54 -3.12648 -0.00036 0.00327 -0.01530 -0.01181 -3.13829 D55 0.02117 -0.00039 -0.00005 -0.01554 -0.01552 0.00564 D56 0.01647 -0.00030 0.00121 -0.01771 -0.01660 -0.00014 D57 -3.13096 -0.00010 -0.00320 -0.00219 -0.00551 -3.13647 D58 -3.13121 -0.00027 0.00454 -0.01748 -0.01287 3.13910 D59 0.00455 -0.00007 0.00014 -0.00196 -0.00178 0.00277 D60 -0.00877 0.00020 -0.00202 0.00991 0.00777 -0.00100 D61 3.13041 0.00018 -0.00259 0.01377 0.01120 -3.14157 D62 3.13865 -0.00000 0.00238 -0.00560 -0.00333 3.13532 D63 -0.00535 -0.00002 0.00181 -0.00175 0.00010 -0.00525 D64 -0.01092 0.00017 -0.00163 0.01560 0.01406 0.00315 D65 3.13792 -0.00002 -0.00163 0.00589 0.00451 -3.14076 D66 3.13307 0.00019 -0.00105 0.01176 0.01065 -3.13946 D67 -0.00128 -0.00000 -0.00106 0.00205 0.00110 -0.00018 Item Value Threshold Converged? Maximum Force 0.014953 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.618026 0.001800 NO RMS Displacement 0.179025 0.001200 NO Predicted change in Energy=-3.468664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093587 0.076166 0.039057 2 6 0 0.105234 0.123493 1.580596 3 6 0 1.388237 -0.023257 2.328053 4 6 0 2.566035 -0.478881 1.725314 5 6 0 3.729885 -0.604792 2.475100 6 6 0 3.735344 -0.259356 3.823325 7 6 0 2.569936 0.212641 4.426425 8 6 0 1.403314 0.326495 3.685149 9 1 0 0.493011 0.688427 4.144762 10 1 0 2.573594 0.491655 5.473026 11 1 0 4.646392 -0.351545 4.402292 12 1 0 4.633470 -0.972488 2.004376 13 1 0 2.569031 -0.752115 0.678958 14 8 0 -0.956435 0.266170 2.164475 15 6 0 0.968033 1.122227 -0.613142 16 6 0 1.161876 2.356876 0.003469 17 6 0 1.916109 3.345790 -0.620193 18 6 0 2.486296 3.110275 -1.868306 19 6 0 2.296346 1.877866 -2.487691 20 6 0 1.543193 0.887567 -1.864040 21 1 0 1.398848 -0.068458 -2.348362 22 1 0 2.735706 1.684034 -3.459149 23 1 0 3.077513 3.878933 -2.351492 24 1 0 2.058400 4.299681 -0.126713 25 1 0 0.721370 2.557341 0.975282 26 8 0 0.502588 -1.222954 -0.409715 27 1 0 -0.163327 -1.864641 -0.132190 28 1 0 -0.949288 0.256884 -0.242582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542309 0.000000 3 C 2.631635 1.492087 0.000000 4 C 3.043771 2.537585 1.399320 0.000000 5 C 4.429523 3.803765 2.417255 1.390172 0.000000 6 C 5.262666 4.284169 2.792936 2.411871 1.391786 7 C 5.039834 3.765825 2.419757 2.788228 2.412747 8 C 3.882272 2.481000 1.401522 2.416920 2.782884 9 H 4.170277 2.654141 2.146708 3.393194 3.864911 10 H 5.987577 4.623781 3.400156 3.871349 3.395109 11 H 6.320505 5.367470 3.876314 3.392685 2.148997 12 H 5.056945 4.678213 3.396666 2.143784 1.083165 13 H 2.687629 2.765852 2.155232 1.081447 2.143691 14 O 2.378245 1.220006 2.368125 3.627087 4.776679 15 C 1.511378 2.560152 3.184232 3.253542 4.488615 16 C 2.518759 2.931181 3.334661 3.602490 4.634124 17 C 3.800874 4.301853 4.507913 4.533422 5.336452 18 C 4.309166 5.146382 5.351092 5.079617 5.849224 19 C 3.805618 4.942646 5.256455 4.834914 5.731310 20 C 2.526165 3.810125 4.292698 3.974525 5.083000 21 H 2.724774 4.140893 4.676645 4.257418 5.383973 22 H 4.669420 5.895228 6.182413 5.620111 6.437580 23 H 5.392549 6.196700 6.322886 5.989366 6.620074 24 H 4.661121 4.916330 5.016252 5.149986 5.798030 25 H 2.725226 2.582565 2.989011 3.630976 4.615160 26 O 1.434012 2.435601 3.117535 3.061015 4.372611 27 H 1.965213 2.637886 3.442505 3.580513 4.852039 28 H 1.095248 2.110400 3.485781 4.095298 5.479319 6 7 8 9 10 6 C 0.000000 7 C 1.394520 0.000000 8 C 2.408459 1.386888 0.000000 9 H 3.393279 2.149262 1.082077 0.000000 10 H 2.152950 1.083160 2.143207 2.476254 0.000000 11 H 1.083379 2.151873 3.389924 4.289340 2.480715 12 H 2.150294 3.395441 3.866039 4.948059 4.291659 13 H 3.389711 3.869659 3.399924 4.289151 4.952784 14 O 5.004074 4.189818 2.807936 2.490126 4.843393 15 C 5.408237 5.365694 4.392945 4.801195 6.325890 16 C 5.297047 5.113014 4.211354 4.514577 5.948786 17 C 6.004294 5.975990 5.283471 5.638402 6.760598 18 C 6.731211 6.930146 6.305802 6.781999 7.794867 19 C 6.816697 7.117080 6.427146 6.975400 8.085262 20 C 6.202184 6.409343 5.579235 6.103133 7.419637 21 H 6.601922 6.881002 6.046425 6.599550 7.928925 22 H 7.603320 8.023388 7.393185 7.990017 9.012869 23 H 7.462342 7.722661 7.201652 7.685069 8.541117 24 H 6.260971 6.139758 5.544875 5.808364 6.791433 25 H 5.012901 4.563464 3.575626 3.686541 5.284647 26 O 5.412750 5.451891 4.469901 4.939305 6.468044 27 H 5.781235 5.706732 4.671993 5.024067 6.667932 28 H 6.224458 5.846924 4.578936 4.638452 6.718184 11 12 13 14 15 11 H 0.000000 12 H 2.477042 0.000000 13 H 4.282417 2.463169 0.000000 14 O 6.064740 5.727735 3.958861 0.000000 15 C 6.391941 4.967359 2.783142 3.485910 0.000000 16 C 6.231134 5.209631 3.478821 3.678076 1.393608 17 C 6.808089 5.737589 4.348209 5.048757 2.417257 18 C 7.481351 6.023037 4.627468 6.017031 2.798731 19 C 7.613465 5.810794 4.125387 5.900915 2.418541 20 C 7.101560 5.289069 3.194956 4.781549 1.396646 21 H 7.496533 5.497851 3.316833 5.101474 2.148097 22 H 8.342455 6.364646 4.804845 6.875129 3.397066 23 H 8.122311 6.703050 5.557769 7.051153 3.882164 24 H 6.988812 6.242458 5.141060 5.532448 3.394367 25 H 5.967564 5.368729 3.801863 3.078746 2.154875 26 O 6.409827 4.791112 2.382664 3.312506 2.399561 27 H 6.781179 5.326360 3.059650 3.231725 3.229965 28 H 7.297717 6.142260 3.774372 2.407086 2.135943 16 17 18 19 20 16 C 0.000000 17 C 1.391321 0.000000 18 C 2.413554 1.392252 0.000000 19 C 2.778912 2.405604 1.392319 0.000000 20 C 2.406629 2.780123 2.414517 1.391715 0.000000 21 H 3.386667 3.861505 3.393721 2.147811 1.081382 22 H 3.862562 3.390110 2.151082 1.083670 2.144952 23 H 3.395904 2.151859 1.083440 2.152451 3.397060 24 H 2.143640 1.083364 2.151959 3.390579 3.863453 25 H 1.085658 2.143501 3.392152 3.864508 3.394892 26 O 3.663409 4.787042 4.983920 4.141332 2.766265 27 H 4.426712 5.631234 5.897830 5.060112 3.672352 28 H 2.987896 4.230181 4.752689 4.266408 3.039630 21 22 23 24 25 21 H 0.000000 22 H 2.468252 0.000000 23 H 4.289502 2.482200 0.000000 24 H 4.944833 4.290162 2.482995 0.000000 25 H 4.289570 4.948172 4.285492 2.457192 0.000000 26 O 2.427858 4.768275 6.035726 5.744575 4.031962 27 H 3.252396 5.662698 6.958232 6.552478 4.643610 28 H 3.170789 5.095316 5.812217 5.040221 3.092959 26 27 28 26 O 0.000000 27 H 0.965518 0.000000 28 H 2.079855 2.265124 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 -0.700689 1.648578 0.183645 2 6 0 0.695655 1.496848 -0.453473 3 6 0 1.571794 0.348031 -0.080748 4 6 0 1.317995 -0.467263 1.027845 5 6 0 2.175769 -1.518120 1.331985 6 6 0 3.279374 -1.777568 0.524637 7 6 0 3.528493 -0.980495 -0.592189 8 6 0 2.682876 0.077381 -0.891000 9 1 0 2.869546 0.703783 -1.753362 10 1 0 4.380956 -1.186058 -1.228025 11 1 0 3.941079 -2.602288 0.760629 12 1 0 1.980429 -2.135127 2.200542 13 1 0 0.464227 -0.270193 1.661698 14 8 0 1.064886 2.344051 -1.249920 15 6 0 -1.610140 0.462887 -0.042847 16 6 0 -1.500181 -0.291670 -1.209336 17 6 0 -2.374034 -1.346904 -1.451483 18 6 0 -3.367945 -1.660178 -0.528247 19 6 0 -3.480902 -0.909869 0.639156 20 6 0 -2.606414 0.144991 0.882897 21 1 0 -2.697246 0.724632 1.791276 22 1 0 -4.250917 -1.145179 1.364447 23 1 0 -4.045209 -2.484977 -0.714962 24 1 0 -2.274197 -1.924497 -2.362580 25 1 0 -0.732518 -0.058215 -1.940667 26 8 0 -0.568825 1.875786 1.593390 27 1 0 -0.136858 2.729160 1.725235 28 1 0 -1.137696 2.530358 -0.297038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8373053 0.3877211 0.3402857 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 1020.3858364108 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= 1.21D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999798 0.003424 0.019692 -0.001913 Ang= 2.30 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999436 -0.032752 -0.001916 0.007097 Ang= -3.85 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 710. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 2156 104. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 710. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 1289 1250. Error on total polarization charges = 0.01762 SCF Done: E(RB3LYP) = -691.366701895 A.U. after 14 cycles NFock= 14 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 0.001032634 -0.003450086 0.000087546 2 6 0.001466447 -0.001139954 0.001396413 3 6 -0.001615986 0.000767532 0.000762146 4 6 0.001042830 -0.000629042 -0.000221299 5 6 -0.000160206 -0.000054642 -0.000482018 6 6 -0.000246453 0.000408279 0.000144088 7 6 0.000179784 0.000109051 0.000136855 8 6 0.000424041 -0.001599129 -0.000044255 9 1 -0.000174027 -0.000019018 -0.000100459 10 1 0.000179189 -0.000014238 0.000065157 11 1 0.000004943 -0.000085291 0.000122708 12 1 0.000098500 0.000099624 0.000100993 13 1 0.000252251 -0.000084975 0.001403233 14 8 0.000080809 0.001163721 0.000014022 15 6 0.000258588 0.000293152 -0.001932281 16 6 -0.000460725 0.002476626 -0.000746366 17 6 -0.000137246 0.000592366 0.000085385 18 6 0.000061336 -0.000320992 0.000487477 19 6 0.000264910 0.000128139 0.000418687 20 6 -0.000613161 0.001006442 0.000457100 21 1 -0.000026694 -0.000258468 0.000134141 22 1 0.000068746 0.000080882 0.000018422 23 1 -0.000152319 0.000043719 -0.000021612 24 1 0.000216650 0.000171198 -0.000159493 25 1 0.000665969 0.000492182 -0.001306548 26 8 -0.002336266 0.000868462 0.000312161 27 1 -0.000419464 -0.000175735 -0.000777510 28 1 0.000044921 -0.000869806 -0.000354690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450086 RMS 0.000805676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005311773 RMS 0.001052000 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.11D-03 DEPred=-3.47D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.5227D-01 1.3053D+00 Trust test= 8.95D-01 RLast= 4.35D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00613 0.00774 0.01173 0.01629 Eigenvalues --- 0.01698 0.02087 0.02112 0.02144 0.02166 Eigenvalues --- 0.02177 0.02182 0.02183 0.02191 0.02192 Eigenvalues --- 0.02194 0.02196 0.02198 0.02201 0.02204 Eigenvalues --- 0.02210 0.02227 0.03458 0.05286 0.06729 Eigenvalues --- 0.08006 0.15120 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16058 0.17488 0.18190 0.21745 Eigenvalues --- 0.21998 0.22001 0.22031 0.22268 0.23492 Eigenvalues --- 0.23768 0.24521 0.25090 0.26473 0.28630 Eigenvalues --- 0.32299 0.33052 0.34341 0.35481 0.35554 Eigenvalues --- 0.35573 0.35575 0.35602 0.35622 0.35652 Eigenvalues --- 0.35710 0.35729 0.35935 0.40431 0.42047 Eigenvalues --- 0.42457 0.42477 0.42803 0.45900 0.46207 Eigenvalues --- 0.46684 0.46903 0.46974 0.47044 0.47100 Eigenvalues --- 0.47681 0.54266 0.96302 RFO step: Lambda=-1.27917987D-03 EMin= 2.63637914D-03 Quartic linear search produced a step of -0.15056. Iteration 1 RMS(Cart)= 0.10894082 RMS(Int)= 0.00193699 Iteration 2 RMS(Cart)= 0.00367987 RMS(Int)= 0.00009212 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00009211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91454 0.00327 0.00340 0.00128 0.00469 2.91923 R2 2.85609 0.00445 0.00352 0.00771 0.01123 2.86732 R3 2.70989 -0.00126 0.00024 -0.00308 -0.00285 2.70704 R4 2.06972 -0.00010 0.00001 0.00012 0.00013 2.06985 R5 2.81964 0.00104 0.00251 -0.00369 -0.00118 2.81846 R6 2.30548 0.00007 -0.00086 0.00341 0.00255 2.30803 R7 2.64433 0.00105 0.00029 0.00100 0.00129 2.64562 R8 2.64849 -0.00003 -0.00013 0.00027 0.00013 2.64862 R9 2.62704 -0.00008 0.00010 -0.00074 -0.00064 2.62641 R10 2.04364 -0.00134 -0.00059 -0.00224 -0.00283 2.04081 R11 2.63009 0.00004 0.00004 0.00032 0.00036 2.63046 R12 2.04689 0.00000 -0.00003 0.00017 0.00014 2.04703 R13 2.63526 -0.00056 -0.00035 -0.00039 -0.00074 2.63452 R14 2.04729 0.00008 0.00005 0.00011 0.00016 2.04745 R15 2.62084 0.00013 0.00009 0.00026 0.00035 2.62119 R16 2.04688 0.00006 0.00003 0.00011 0.00014 2.04702 R17 2.04483 0.00010 0.00013 -0.00013 -0.00001 2.04482 R18 2.63354 0.00274 0.00156 0.00227 0.00384 2.63738 R19 2.63928 -0.00074 -0.00024 -0.00044 -0.00067 2.63861 R20 2.62921 0.00008 0.00004 -0.00007 -0.00003 2.62919 R21 2.05160 -0.00135 -0.00124 -0.00094 -0.00218 2.04942 R22 2.63098 -0.00088 -0.00043 -0.00072 -0.00117 2.62981 R23 2.04726 0.00011 0.00003 0.00018 0.00021 2.04747 R24 2.63110 -0.00038 -0.00031 -0.00054 -0.00086 2.63025 R25 2.04740 -0.00004 0.00001 -0.00015 -0.00014 2.04726 R26 2.62996 0.00022 -0.00012 0.00076 0.00065 2.63061 R27 2.04784 -0.00000 -0.00002 0.00003 0.00001 2.04785 R28 2.04352 0.00017 0.00032 -0.00052 -0.00020 2.04332 R29 1.82457 0.00018 0.00008 0.00004 0.00012 1.82469 A1 1.98854 0.00282 0.01182 0.00032 0.01196 2.00050 A2 1.91605 -0.00082 -0.00450 0.01756 0.01297 1.92903 A3 1.83293 -0.00017 0.00218 -0.01809 -0.01585 1.81708 A4 1.90388 0.00072 0.00069 0.00735 0.00785 1.91173 A5 1.90259 -0.00165 -0.00648 -0.00019 -0.00648 1.89611 A6 1.91833 -0.00106 -0.00461 -0.00844 -0.01291 1.90542 A7 2.09922 0.00531 0.00427 0.01666 0.02146 2.12068 A8 2.06618 -0.00264 -0.00214 -0.01511 -0.01671 2.04946 A9 2.11768 -0.00267 -0.00406 -0.00125 -0.00478 2.11290 A10 2.14123 0.00237 0.00287 0.00074 0.00366 2.14489 A11 2.05983 -0.00126 -0.00175 -0.00034 -0.00204 2.05780 A12 2.08206 -0.00111 -0.00120 -0.00045 -0.00161 2.08045 A13 2.09652 0.00033 0.00045 0.00011 0.00055 2.09707 A14 2.09596 0.00020 0.00089 -0.00309 -0.00220 2.09376 A15 2.09052 -0.00053 -0.00135 0.00307 0.00172 2.09225 A16 2.09818 0.00012 0.00024 0.00003 0.00027 2.09845 A17 2.08835 0.00009 -0.00009 0.00076 0.00067 2.08902 A18 2.09666 -0.00021 -0.00015 -0.00078 -0.00094 2.09572 A19 2.09401 -0.00005 -0.00037 0.00042 0.00005 2.09406 A20 2.09423 0.00010 0.00038 -0.00028 0.00009 2.09433 A21 2.09492 -0.00005 -0.00000 -0.00012 -0.00013 2.09479 A22 2.09394 -0.00010 -0.00014 -0.00042 -0.00056 2.09338 A23 2.09699 -0.00013 -0.00012 -0.00020 -0.00032 2.09667 A24 2.09225 0.00023 0.00026 0.00062 0.00088 2.09313 A25 2.10146 0.00081 0.00100 0.00041 0.00141 2.10287 A26 2.07797 -0.00059 -0.00070 -0.00042 -0.00112 2.07685 A27 2.10375 -0.00023 -0.00032 0.00001 -0.00031 2.10344 A28 2.09754 0.00302 0.00613 0.00162 0.00770 2.10525 A29 2.10421 -0.00129 -0.00415 -0.00036 -0.00455 2.09966 A30 2.08043 -0.00175 -0.00214 -0.00184 -0.00398 2.07645 A31 2.10223 0.00090 0.00110 0.00147 0.00259 2.10482 A32 2.09810 0.00029 0.00077 0.00200 0.00277 2.10087 A33 2.08284 -0.00120 -0.00189 -0.00345 -0.00535 2.07749 A34 2.09858 -0.00034 -0.00019 -0.00035 -0.00053 2.09805 A35 2.08616 0.00047 0.00048 0.00058 0.00105 2.08721 A36 2.09845 -0.00013 -0.00030 -0.00023 -0.00054 2.09791 A37 2.08594 0.00002 -0.00019 -0.00060 -0.00078 2.08517 A38 2.09818 -0.00005 0.00017 -0.00017 0.00001 2.09818 A39 2.09905 0.00003 0.00001 0.00075 0.00077 2.09983 A40 2.09940 0.00049 0.00003 0.00133 0.00137 2.10077 A41 2.09648 -0.00035 -0.00021 -0.00051 -0.00073 2.09575 A42 2.08731 -0.00014 0.00018 -0.00081 -0.00064 2.08667 A43 2.09978 0.00068 0.00132 -0.00001 0.00133 2.10111 A44 2.08829 -0.00054 -0.00065 -0.00119 -0.00186 2.08643 A45 2.09511 -0.00014 -0.00067 0.00121 0.00052 2.09563 A46 1.89170 0.00044 0.00046 -0.00100 -0.00054 1.89116 D1 -1.01301 -0.00172 -0.02047 -0.04235 -0.06295 -1.07597 D2 2.14416 -0.00157 0.00313 -0.06387 -0.06095 2.08321 D3 1.12797 0.00060 -0.01446 -0.01922 -0.03356 1.09441 D4 -1.99804 0.00075 0.00914 -0.04074 -0.03155 -2.02959 D5 -3.09371 -0.00115 -0.02085 -0.03038 -0.05110 3.13837 D6 0.06346 -0.00100 0.00275 -0.05189 -0.04909 0.01437 D7 -0.54796 -0.00075 0.00036 -0.07585 -0.07558 -0.62354 D8 2.64231 -0.00024 0.00364 -0.06205 -0.05849 2.58382 D9 -2.69560 -0.00221 -0.00300 -0.10445 -0.10746 -2.80306 D10 0.49467 -0.00170 0.00028 -0.09064 -0.09036 0.40430 D11 1.49275 -0.00036 0.00582 -0.09847 -0.09257 1.40019 D12 -1.60016 0.00016 0.00909 -0.08466 -0.07547 -1.67564 D13 1.14548 -0.00110 -0.01277 0.05196 0.03902 1.18450 D14 -2.94738 0.00240 -0.00043 0.06939 0.06906 -2.87833 D15 -0.86228 0.00017 -0.01048 0.06856 0.05815 -0.80414 D16 -0.23782 0.00023 -0.01008 0.10433 0.09432 -0.14350 D17 2.89177 0.00062 -0.00297 0.09872 0.09580 2.98757 D18 2.88772 0.00008 -0.03418 0.12637 0.09215 2.97987 D19 -0.26587 0.00047 -0.02707 0.12077 0.09363 -0.17225 D20 -3.13326 -0.00003 0.00273 -0.01070 -0.00802 -3.14127 D21 -0.01201 -0.00001 0.00208 -0.00556 -0.00353 -0.01553 D22 0.02048 -0.00042 -0.00448 -0.00503 -0.00951 0.01098 D23 -3.14145 -0.00040 -0.00512 0.00011 -0.00502 3.13672 D24 -3.13883 0.00002 -0.00181 0.00854 0.00667 -3.13217 D25 0.00024 -0.00014 -0.00360 0.00664 0.00298 0.00322 D26 -0.00882 0.00042 0.00497 0.00314 0.00812 -0.00070 D27 3.13025 0.00026 0.00317 0.00124 0.00444 3.13469 D28 -0.01713 0.00015 0.00122 0.00372 0.00493 -0.01220 D29 3.12544 0.00014 0.00106 0.00355 0.00461 3.13005 D30 -3.13844 0.00012 0.00184 -0.00133 0.00049 -3.13795 D31 0.00413 0.00011 0.00168 -0.00149 0.00017 0.00430 D32 0.00192 0.00012 0.00162 -0.00047 0.00115 0.00306 D33 -3.13319 -0.00005 0.00001 -0.00253 -0.00251 -3.13570 D34 -3.14066 0.00012 0.00178 -0.00031 0.00146 -3.13919 D35 0.00742 -0.00005 0.00017 -0.00236 -0.00219 0.00523 D36 0.00978 -0.00012 -0.00115 -0.00142 -0.00256 0.00722 D37 -3.13089 -0.00013 -0.00171 -0.00005 -0.00177 -3.13266 D38 -3.13830 0.00005 0.00046 0.00064 0.00110 -3.13720 D39 0.00421 0.00004 -0.00011 0.00201 0.00189 0.00611 D40 -0.00625 -0.00015 -0.00218 0.00007 -0.00212 -0.00837 D41 3.13789 0.00002 -0.00036 0.00200 0.00162 3.13951 D42 3.13442 -0.00014 -0.00161 -0.00130 -0.00291 3.13151 D43 -0.00462 0.00003 0.00021 0.00063 0.00083 -0.00379 D44 -3.09062 0.00019 -0.00099 0.01450 0.01351 -3.07711 D45 0.04677 0.00014 -0.00339 0.02100 0.01762 0.06439 D46 0.00296 -0.00031 -0.00430 0.00093 -0.00338 -0.00042 D47 3.14035 -0.00036 -0.00671 0.00743 0.00073 3.14108 D48 3.08929 0.00008 0.00253 -0.01184 -0.00931 3.07998 D49 -0.05000 -0.00024 0.00110 -0.01995 -0.01884 -0.06884 D50 -0.00410 0.00046 0.00544 0.00173 0.00718 0.00308 D51 3.13980 0.00014 0.00401 -0.00637 -0.00235 3.13745 D52 -0.00086 -0.00001 0.00022 -0.00106 -0.00085 -0.00171 D53 -3.14012 0.00005 -0.00003 0.00258 0.00254 -3.13758 D54 -3.13829 0.00004 0.00258 -0.00751 -0.00493 3.13997 D55 0.00564 0.00010 0.00232 -0.00388 -0.00154 0.00410 D56 -0.00014 0.00019 0.00279 -0.00147 0.00133 0.00119 D57 -3.13647 0.00000 0.00005 0.00035 0.00040 -3.13607 D58 3.13910 0.00012 0.00305 -0.00513 -0.00209 3.13702 D59 0.00277 -0.00006 0.00030 -0.00332 -0.00301 -0.00024 D60 -0.00100 -0.00003 -0.00166 0.00412 0.00247 0.00147 D61 -3.14157 -0.00011 -0.00232 0.00268 0.00038 -3.14120 D62 3.13532 0.00015 0.00108 0.00231 0.00339 3.13872 D63 -0.00525 0.00007 0.00043 0.00087 0.00130 -0.00395 D64 0.00315 -0.00029 -0.00251 -0.00427 -0.00678 -0.00363 D65 -3.14076 0.00003 -0.00108 0.00386 0.00280 -3.13796 D66 -3.13946 -0.00021 -0.00186 -0.00284 -0.00469 3.13903 D67 -0.00018 0.00011 -0.00042 0.00529 0.00488 0.00470 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.405642 0.001800 NO RMS Displacement 0.108597 0.001200 NO Predicted change in Energy=-7.539541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123211 0.118086 0.065446 2 6 0 0.156690 0.179443 1.608653 3 6 0 1.422806 -0.026432 2.369594 4 6 0 2.612873 -0.449057 1.765334 5 6 0 3.760487 -0.623096 2.529752 6 6 0 3.737574 -0.364524 3.897311 7 6 0 2.559477 0.067121 4.505063 8 6 0 1.409096 0.230158 3.747428 9 1 0 0.489132 0.562863 4.209873 10 1 0 2.541059 0.276998 5.567611 11 1 0 4.635863 -0.496231 4.488605 12 1 0 4.674447 -0.960685 2.056336 13 1 0 2.636222 -0.654592 0.705379 14 8 0 -0.899502 0.384946 2.186525 15 6 0 0.978213 1.162685 -0.627406 16 6 0 1.109286 2.444187 -0.090394 17 6 0 1.830567 3.424291 -0.764843 18 6 0 2.432752 3.135047 -1.985645 19 6 0 2.306244 1.858712 -2.526252 20 6 0 1.582141 0.878260 -1.853783 21 1 0 1.489742 -0.112668 -2.276494 22 1 0 2.771451 1.622651 -3.476100 23 1 0 2.998716 3.896654 -2.508448 24 1 0 1.925024 4.412666 -0.331126 25 1 0 0.649140 2.689985 0.860394 26 8 0 0.495543 -1.186823 -0.393524 27 1 0 -0.197180 -1.808579 -0.136802 28 1 0 -0.926778 0.301965 -0.186402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544789 0.000000 3 C 2.649326 1.491464 0.000000 4 C 3.067521 2.540157 1.400000 0.000000 5 C 4.455551 3.805240 2.417936 1.389836 0.000000 6 C 5.289586 4.284459 2.793989 2.411933 1.391977 7 C 5.064403 3.764995 2.420950 2.788441 2.412608 8 C 3.901673 2.479002 1.401590 2.416425 2.782053 9 H 4.184256 2.650259 2.146076 3.392643 3.864074 10 H 6.012076 4.622562 3.401451 3.871643 3.394961 11 H 6.348680 5.367835 3.877455 3.392774 2.149298 12 H 5.083418 4.680859 3.397665 2.143952 1.083241 13 H 2.705877 2.767597 2.153270 1.079951 2.143199 14 O 2.369838 1.221355 2.365557 3.634521 4.780111 15 C 1.517319 2.577135 3.254792 3.315876 4.571402 16 C 2.531279 2.987184 3.500542 3.751715 4.827241 17 C 3.812537 4.354813 4.679579 4.692188 5.564198 18 C 4.317755 5.180255 5.475678 5.191156 6.022901 19 C 3.809502 4.953581 5.320106 4.882369 5.816990 20 C 2.527802 3.809032 4.322125 3.990262 5.120024 21 H 2.721276 4.117854 4.647370 4.208439 5.340114 22 H 4.671128 5.896994 6.221772 5.638240 6.487822 23 H 5.401021 6.232599 6.455182 6.107314 6.811159 24 H 4.674101 4.980957 5.220316 5.338973 6.075562 25 H 2.742846 2.665562 3.202368 3.811659 4.841874 26 O 1.432506 2.447492 3.137059 3.112563 4.418505 27 H 1.963567 2.669095 3.475977 3.655519 4.917216 28 H 1.095315 2.100271 3.487335 4.111257 5.495788 6 7 8 9 10 6 C 0.000000 7 C 1.394128 0.000000 8 C 2.407887 1.387071 0.000000 9 H 3.392656 2.149238 1.082072 0.000000 10 H 2.152464 1.083234 2.143968 2.477009 0.000000 11 H 1.083466 2.151515 3.389544 4.288909 2.479988 12 H 2.149960 3.394959 3.865283 4.947300 4.290950 13 H 3.389033 3.868378 3.397452 4.286451 4.951586 14 O 4.999097 4.176262 2.791058 2.460467 4.825024 15 C 5.515388 5.481139 4.493822 4.898801 6.450206 16 C 5.540627 5.373241 4.440798 4.734582 6.225729 17 C 6.302974 6.290772 5.544431 5.893643 7.107055 18 C 6.968410 7.180357 6.508025 6.984142 8.076624 19 C 6.946484 7.260393 6.543403 7.096231 8.250307 20 C 6.266218 6.484447 5.641237 6.169447 7.507205 21 H 6.575108 6.867763 6.034208 6.597766 7.923830 22 H 7.697366 8.134099 7.481604 8.087417 9.146177 23 H 7.728990 8.002973 7.423346 7.908729 8.861945 24 H 6.632236 6.532612 5.864653 6.124006 7.230376 25 H 5.300123 4.879796 3.868235 3.971052 5.617806 26 O 5.440423 5.461533 4.471006 4.924703 6.470087 27 H 5.817357 5.715270 4.671596 4.998834 6.662425 28 H 6.235150 5.849698 4.575640 4.626025 6.718272 11 12 13 14 15 11 H 0.000000 12 H 2.476517 0.000000 13 H 4.282107 2.464374 0.000000 14 O 6.059399 5.735554 3.971873 0.000000 15 C 6.504150 5.037193 2.797822 3.471152 0.000000 16 C 6.484600 5.376985 3.545027 3.668796 1.395639 17 C 7.130140 5.939252 4.409980 5.039987 2.420797 18 C 7.743113 6.175584 4.652352 6.006162 2.801912 19 C 7.757648 5.878562 4.107192 5.887194 2.419450 20 C 7.172191 5.313483 3.163864 4.767180 1.396291 21 H 7.470727 5.443794 3.240319 5.086713 2.146551 22 H 8.449983 6.395535 4.763286 6.860986 3.397401 23 H 8.422377 6.873068 5.583361 7.040664 3.885272 24 H 7.394304 6.490932 5.220848 5.526214 3.398031 25 H 6.261776 5.564239 3.893419 3.077355 2.157425 26 O 6.438504 4.849349 2.464419 3.327651 2.409950 27 H 6.817253 5.409392 3.173187 3.271491 3.232746 28 H 7.309978 6.164242 3.795424 2.374534 2.136425 16 17 18 19 20 16 C 0.000000 17 C 1.391306 0.000000 18 C 2.412639 1.391634 0.000000 19 C 2.776489 2.404135 1.391866 0.000000 20 C 2.405257 2.780249 2.415371 1.392058 0.000000 21 H 3.385452 3.861519 3.394335 2.148347 1.081276 22 H 3.860144 3.388522 2.150236 1.083676 2.144875 23 H 3.395083 2.151245 1.083366 2.152450 3.397936 24 H 2.144363 1.083475 2.151170 3.389187 3.863688 25 H 1.084504 2.139246 3.388111 3.860878 3.394053 26 O 3.694969 4.814825 4.996618 4.135511 2.752748 27 H 4.449160 5.647046 5.896966 5.042383 3.651453 28 H 2.957007 4.205528 4.748692 4.283782 3.067075 21 22 23 24 25 21 H 0.000000 22 H 2.468433 0.000000 23 H 4.290159 2.481751 0.000000 24 H 4.944955 4.288529 2.481897 0.000000 25 H 4.289702 4.944551 4.280847 2.452597 0.000000 26 O 2.384915 4.751334 6.048182 5.779411 4.077443 27 H 3.209377 5.633562 6.956158 6.576124 4.684841 28 H 3.221797 5.122814 5.807166 5.005156 3.046627 26 27 28 26 O 0.000000 27 H 0.965584 0.000000 28 H 2.069393 2.233645 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 -0.684832 1.596736 0.274834 2 6 0 0.698693 1.461845 -0.398987 3 6 0 1.613619 0.327907 -0.080301 4 6 0 1.364377 -0.582683 0.953482 5 6 0 2.256625 -1.619126 1.201112 6 6 0 3.395271 -1.766753 0.414161 7 6 0 3.645414 -0.870810 -0.624255 8 6 0 2.763428 0.171972 -0.866480 9 1 0 2.949455 0.873879 -1.668728 10 1 0 4.526451 -0.988316 -1.243418 11 1 0 4.085452 -2.579353 0.607112 12 1 0 2.061900 -2.313068 2.009776 13 1 0 0.484511 -0.471507 1.569736 14 8 0 1.025493 2.331547 -1.191785 15 6 0 -1.637994 0.449417 -0.003375 16 6 0 -1.646786 -0.181579 -1.248194 17 6 0 -2.572242 -1.181905 -1.528573 18 6 0 -3.500935 -1.566394 -0.566106 19 6 0 -3.496973 -0.941376 0.677528 20 6 0 -2.573493 0.061796 0.957989 21 1 0 -2.572495 0.541822 1.926871 22 1 0 -4.215513 -1.233314 1.434381 23 1 0 -4.218295 -2.348852 -0.782521 24 1 0 -2.561976 -1.663454 -2.499101 25 1 0 -0.930720 0.101968 -2.011739 26 8 0 -0.539922 1.766679 1.689823 27 1 0 -0.134609 2.627803 1.852727 28 1 0 -1.103758 2.512301 -0.156396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8595823 0.3687728 0.3301845 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 1014.7534017920 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-13362/632220/Gau-8593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 -0.029214 -0.008227 0.000798 Ang= -3.48 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= 14244123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 6.21D-15 for 2159 340. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-15 for 2176 159. Error on total polarization charges = 0.01766 SCF Done: E(RB3LYP) = -691.367554825 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000225058 -0.002269375 -0.000969229 2 6 -0.000555694 -0.000465847 0.001300142 3 6 -0.001021338 0.000659867 -0.000185515 4 6 -0.000531855 0.000128994 0.000241033 5 6 0.000320751 -0.000165949 -0.000539222 6 6 -0.000068382 0.000085653 -0.000124607 7 6 -0.000303306 0.000058922 -0.000063293 8 6 0.000761475 -0.000557661 0.000394708 9 1 -0.000058733 -0.000054677 -0.000195830 10 1 0.000043421 -0.000123958 0.000009948 11 1 0.000004791 -0.000001725 0.000001046 12 1 0.000005625 0.000099722 0.000080826 13 1 0.000479239 -0.000367693 -0.000063258 14 8 0.001007207 0.000936520 0.000198216 15 6 -0.000516852 -0.000691769 -0.001441118 16 6 -0.000328006 0.000764444 0.000245517 17 6 0.000034031 -0.000048588 0.000451404 18 6 0.000131660 -0.000335405 -0.000085006 19 6 0.000140467 0.000217926 0.000058303 20 6 0.000460165 0.000462601 0.000757787 21 1 -0.000235181 0.000019697 -0.000097426 22 1 0.000042724 0.000036558 -0.000007795 23 1 -0.000082300 0.000008898 -0.000098910 24 1 -0.000014748 0.000032990 -0.000090525 25 1 -0.000272455 -0.000097258 -0.000318132 26 8 -0.000179048 0.001153295 0.001387568 27 1 0.000050012 0.000221624 -0.000467812 28 1 0.000461273 0.000292193 -0.000378820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269375 RMS 0.000528574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064304 RMS 0.000440739 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 Update second derivatives using D2CorX and points 4 5 DE= -8.53D-04 DEPred=-7.54D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 4.2426D-01 9.7907D-01 Trust test= 1.13D+00 RLast= 3.26D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00456 0.00766 0.01166 0.01637 Eigenvalues --- 0.01690 0.02086 0.02135 0.02146 0.02166 Eigenvalues --- 0.02176 0.02182 0.02183 0.02190 0.02192 Eigenvalues --- 0.02194 0.02197 0.02198 0.02203 0.02206 Eigenvalues --- 0.02211 0.02228 0.03516 0.05385 0.06964 Eigenvalues --- 0.08051 0.15552 0.15971 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16059 0.17875 0.19409 0.21921 Eigenvalues --- 0.21998 0.21999 0.22031 0.22861 0.23488 Eigenvalues --- 0.23825 0.24785 0.25100 0.27124 0.30051 Eigenvalues --- 0.32330 0.34320 0.34528 0.35483 0.35555 Eigenvalues --- 0.35573 0.35575 0.35602 0.35622 0.35652 Eigenvalues --- 0.35710 0.35729 0.37079 0.40295 0.42062 Eigenvalues --- 0.42445 0.42474 0.43032 0.45891 0.46209 Eigenvalues --- 0.46652 0.46800 0.46992 0.47064 0.47194 Eigenvalues --- 0.47753 0.54307 0.96323 RFO step: Lambda=-1.27002824D-03 EMin= 1.96269264D-03 Quartic linear search produced a step of 0.35886. Iteration 1 RMS(Cart)= 0.17002753 RMS(Int)= 0.00865000 Iteration 2 RMS(Cart)= 0.02003615 RMS(Int)= 0.00013141 Iteration 3 RMS(Cart)= 0.00016194 RMS(Int)= 0.00008754 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91923 0.00107 0.00168 0.00764 0.00932 2.92854 R2 2.86732 0.00019 0.00403 -0.00078 0.00325 2.87056 R3 2.70704 -0.00158 -0.00102 -0.00613 -0.00716 2.69989 R4 2.06985 -0.00031 0.00005 -0.00174 -0.00170 2.06815 R5 2.81846 -0.00051 -0.00042 -0.00419 -0.00462 2.81384 R6 2.30803 -0.00062 0.00092 -0.00089 0.00002 2.30805 R7 2.64562 0.00034 0.00046 0.00203 0.00249 2.64810 R8 2.64862 -0.00004 0.00005 -0.00005 -0.00001 2.64861 R9 2.62641 -0.00013 -0.00023 -0.00040 -0.00063 2.62578 R10 2.04081 0.00014 -0.00101 0.00039 -0.00062 2.04019 R11 2.63046 -0.00005 0.00013 -0.00055 -0.00042 2.63004 R12 2.04703 -0.00006 0.00005 -0.00030 -0.00024 2.04678 R13 2.63452 0.00007 -0.00027 0.00031 0.00005 2.63457 R14 2.04745 0.00000 0.00006 -0.00004 0.00002 2.04747 R15 2.62119 -0.00022 0.00012 -0.00086 -0.00073 2.62045 R16 2.04702 -0.00001 0.00005 -0.00005 -0.00000 2.04701 R17 2.04482 -0.00005 -0.00000 -0.00027 -0.00027 2.04455 R18 2.63738 0.00053 0.00138 0.00191 0.00329 2.64067 R19 2.63861 -0.00049 -0.00024 -0.00217 -0.00240 2.63620 R20 2.62919 -0.00017 -0.00001 -0.00006 -0.00007 2.62912 R21 2.04942 -0.00019 -0.00078 -0.00060 -0.00139 2.04803 R22 2.62981 0.00014 -0.00042 -0.00010 -0.00052 2.62929 R23 2.04747 -0.00001 0.00008 0.00015 0.00023 2.04770 R24 2.63025 -0.00023 -0.00031 -0.00035 -0.00066 2.62958 R25 2.04726 0.00001 -0.00005 0.00000 -0.00005 2.04722 R26 2.63061 0.00013 0.00023 0.00046 0.00069 2.63130 R27 2.04785 0.00002 0.00000 0.00010 0.00010 2.04795 R28 2.04332 0.00004 -0.00007 0.00014 0.00006 2.04338 R29 1.82469 -0.00030 0.00004 -0.00061 -0.00056 1.82412 A1 2.00050 -0.00081 0.00429 -0.02225 -0.01802 1.98248 A2 1.92903 -0.00060 0.00466 -0.00127 0.00332 1.93234 A3 1.81708 0.00108 -0.00569 0.02064 0.01490 1.83198 A4 1.91173 0.00095 0.00282 0.00758 0.01033 1.92205 A5 1.89611 -0.00069 -0.00233 -0.00712 -0.00938 1.88673 A6 1.90542 0.00007 -0.00463 0.00363 -0.00101 1.90441 A7 2.12068 -0.00206 0.00770 -0.01947 -0.01231 2.10837 A8 2.04946 0.00173 -0.00600 0.01814 0.01159 2.06105 A9 2.11290 0.00034 -0.00172 0.00229 0.00003 2.11294 A10 2.14489 -0.00078 0.00131 -0.00557 -0.00428 2.14061 A11 2.05780 0.00107 -0.00073 0.00785 0.00710 2.06489 A12 2.08045 -0.00028 -0.00058 -0.00214 -0.00278 2.07767 A13 2.09707 0.00027 0.00020 0.00252 0.00268 2.09975 A14 2.09376 0.00043 -0.00079 0.00584 0.00507 2.09883 A15 2.09225 -0.00070 0.00062 -0.00835 -0.00771 2.08453 A16 2.09845 -0.00022 0.00010 -0.00216 -0.00209 2.09636 A17 2.08902 0.00019 0.00024 0.00222 0.00247 2.09148 A18 2.09572 0.00003 -0.00034 -0.00006 -0.00038 2.09534 A19 2.09406 0.00010 0.00002 0.00114 0.00114 2.09520 A20 2.09433 -0.00005 0.00003 -0.00075 -0.00072 2.09361 A21 2.09479 -0.00005 -0.00005 -0.00037 -0.00042 2.09437 A22 2.09338 0.00002 -0.00020 0.00013 -0.00008 2.09330 A23 2.09667 -0.00008 -0.00011 -0.00109 -0.00120 2.09547 A24 2.09313 0.00006 0.00032 0.00095 0.00127 2.09441 A25 2.10287 0.00012 0.00051 0.00066 0.00114 2.10401 A26 2.07685 -0.00027 -0.00040 -0.00281 -0.00320 2.07365 A27 2.10344 0.00015 -0.00011 0.00215 0.00204 2.10549 A28 2.10525 -0.00125 0.00276 -0.01444 -0.01172 2.09353 A29 2.09966 0.00139 -0.00163 0.01565 0.01398 2.11364 A30 2.07645 -0.00013 -0.00143 -0.00024 -0.00170 2.07475 A31 2.10482 0.00009 0.00093 0.00140 0.00234 2.10716 A32 2.10087 -0.00022 0.00099 -0.00367 -0.00268 2.09819 A33 2.07749 0.00012 -0.00192 0.00227 0.00034 2.07784 A34 2.09805 -0.00015 -0.00019 -0.00209 -0.00228 2.09578 A35 2.08721 0.00015 0.00038 0.00244 0.00281 2.09002 A36 2.09791 0.00000 -0.00019 -0.00032 -0.00052 2.09739 A37 2.08517 0.00006 -0.00028 0.00087 0.00058 2.08575 A38 2.09818 0.00002 0.00000 -0.00023 -0.00024 2.09795 A39 2.09983 -0.00008 0.00028 -0.00061 -0.00034 2.09949 A40 2.10077 0.00004 0.00049 0.00072 0.00122 2.10198 A41 2.09575 -0.00007 -0.00026 -0.00115 -0.00142 2.09433 A42 2.08667 0.00003 -0.00023 0.00043 0.00020 2.08687 A43 2.10111 0.00009 0.00048 -0.00067 -0.00020 2.10091 A44 2.08643 -0.00009 -0.00067 -0.00058 -0.00126 2.08516 A45 2.09563 0.00000 0.00019 0.00125 0.00142 2.09705 A46 1.89116 0.00011 -0.00019 0.00486 0.00467 1.89583 D1 -1.07597 -0.00068 -0.02259 -0.15050 -0.17309 -1.24906 D2 2.08321 -0.00078 -0.02187 -0.21190 -0.23391 1.84930 D3 1.09441 -0.00051 -0.01204 -0.15843 -0.17040 0.92401 D4 -2.02959 -0.00061 -0.01132 -0.21983 -0.23122 -2.26081 D5 3.13837 -0.00012 -0.01834 -0.14346 -0.16166 2.97671 D6 0.01437 -0.00022 -0.01762 -0.20486 -0.22248 -0.20812 D7 -0.62354 -0.00072 -0.02712 -0.08189 -0.10906 -0.73260 D8 2.58382 -0.00082 -0.02099 -0.09914 -0.12017 2.46365 D9 -2.80306 -0.00008 -0.03856 -0.06957 -0.10815 -2.91121 D10 0.40430 -0.00017 -0.03243 -0.08682 -0.11926 0.28504 D11 1.40019 -0.00032 -0.03322 -0.07416 -0.10732 1.29287 D12 -1.67564 -0.00041 -0.02708 -0.09140 -0.11843 -1.79406 D13 1.18450 0.00084 0.01400 0.05369 0.06765 1.25216 D14 -2.87833 0.00006 0.02478 0.02959 0.05438 -2.82394 D15 -0.80414 -0.00017 0.02087 0.02758 0.04848 -0.75566 D16 -0.14350 0.00008 0.03385 0.02668 0.06063 -0.08286 D17 2.98757 0.00027 0.03438 0.04183 0.07633 3.06390 D18 2.97987 0.00020 0.03307 0.09044 0.12338 3.10325 D19 -0.17225 0.00039 0.03360 0.10559 0.13908 -0.03317 D20 -3.14127 0.00001 -0.00288 -0.00190 -0.00484 3.13707 D21 -0.01553 0.00001 -0.00127 -0.00084 -0.00214 -0.01768 D22 0.01098 -0.00019 -0.00341 -0.01730 -0.02070 -0.00973 D23 3.13672 -0.00019 -0.00180 -0.01624 -0.01801 3.11871 D24 -3.13217 -0.00006 0.00239 -0.00289 -0.00054 -3.13271 D25 0.00322 -0.00004 0.00107 -0.00338 -0.00235 0.00088 D26 -0.00070 0.00012 0.00292 0.01166 0.01456 0.01386 D27 3.13469 0.00014 0.00159 0.01117 0.01276 -3.13574 D28 -0.01220 0.00012 0.00177 0.01051 0.01229 0.00009 D29 3.13005 0.00010 0.00166 0.00780 0.00946 3.13951 D30 -3.13795 0.00011 0.00017 0.00933 0.00950 -3.12846 D31 0.00430 0.00008 0.00006 0.00661 0.00667 0.01097 D32 0.00306 0.00002 0.00041 0.00214 0.00256 0.00563 D33 -3.13570 -0.00005 -0.00090 -0.00460 -0.00550 -3.14120 D34 -3.13919 0.00005 0.00053 0.00487 0.00540 -3.13379 D35 0.00523 -0.00002 -0.00079 -0.00187 -0.00266 0.00257 D36 0.00722 -0.00010 -0.00092 -0.00783 -0.00875 -0.00153 D37 -3.13266 -0.00011 -0.00063 -0.00761 -0.00826 -3.14092 D38 -3.13720 -0.00003 0.00040 -0.00109 -0.00068 -3.13789 D39 0.00611 -0.00004 0.00068 -0.00087 -0.00020 0.00591 D40 -0.00837 0.00003 -0.00076 0.00086 0.00007 -0.00831 D41 3.13951 0.00001 0.00058 0.00137 0.00192 3.14144 D42 3.13151 0.00004 -0.00104 0.00063 -0.00042 3.13108 D43 -0.00379 0.00002 0.00030 0.00115 0.00143 -0.00235 D44 -3.07711 -0.00027 0.00485 -0.02432 -0.01938 -3.09649 D45 0.06439 -0.00033 0.00632 -0.02288 -0.01649 0.04791 D46 -0.00042 -0.00011 -0.00121 -0.00670 -0.00792 -0.00835 D47 3.14108 -0.00018 0.00026 -0.00526 -0.00503 3.13605 D48 3.07998 0.00017 -0.00334 0.02249 0.01924 3.09922 D49 -0.06884 0.00019 -0.00676 0.02051 0.01383 -0.05501 D50 0.00308 0.00012 0.00258 0.00607 0.00863 0.01171 D51 3.13745 0.00014 -0.00084 0.00409 0.00322 3.14066 D52 -0.00171 0.00004 -0.00031 0.00405 0.00376 0.00205 D53 -3.13758 -0.00003 0.00091 -0.00119 -0.00028 -3.13786 D54 3.13997 0.00010 -0.00177 0.00263 0.00090 3.14087 D55 0.00410 0.00003 -0.00055 -0.00261 -0.00315 0.00096 D56 0.00119 0.00004 0.00048 -0.00068 -0.00021 0.00098 D57 -3.13607 -0.00007 0.00014 -0.00727 -0.00713 3.13999 D58 3.13702 0.00011 -0.00075 0.00460 0.00386 3.14088 D59 -0.00024 -0.00000 -0.00108 -0.00198 -0.00306 -0.00329 D60 0.00147 -0.00003 0.00089 0.00007 0.00094 0.00241 D61 -3.14120 -0.00006 0.00014 -0.00152 -0.00138 3.14061 D62 3.13872 0.00008 0.00122 0.00666 0.00787 -3.13659 D63 -0.00395 0.00005 0.00047 0.00508 0.00555 0.00160 D64 -0.00363 -0.00005 -0.00243 -0.00281 -0.00524 -0.00887 D65 -3.13796 -0.00007 0.00100 -0.00081 0.00022 -3.13774 D66 3.13903 -0.00002 -0.00168 -0.00123 -0.00292 3.13611 D67 0.00470 -0.00004 0.00175 0.00077 0.00254 0.00724 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.700837 0.001800 NO RMS Displacement 0.177698 0.001200 NO Predicted change in Energy=-7.821980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168530 0.150917 0.094727 2 6 0 0.213465 0.303972 1.636215 3 6 0 1.454278 -0.008784 2.397629 4 6 0 2.599177 -0.542562 1.791018 5 6 0 3.733153 -0.811116 2.547784 6 6 0 3.737920 -0.550989 3.915008 7 6 0 2.601900 -0.026350 4.529726 8 6 0 1.467483 0.237870 3.777278 9 1 0 0.579635 0.644894 4.242715 10 1 0 2.605541 0.176796 5.593734 11 1 0 4.623671 -0.761033 4.502588 12 1 0 4.613196 -1.225469 2.071374 13 1 0 2.603298 -0.759965 0.733522 14 8 0 -0.781545 0.731523 2.200921 15 6 0 0.969246 1.208970 -0.644768 16 6 0 0.917979 2.541423 -0.226902 17 6 0 1.602107 3.532034 -0.924248 18 6 0 2.346371 3.202962 -2.052815 19 6 0 2.399029 1.878670 -2.476837 20 6 0 1.711208 0.887551 -1.781545 21 1 0 1.758195 -0.140633 -2.113000 22 1 0 2.975563 1.613579 -3.355363 23 1 0 2.878654 3.972933 -2.598200 24 1 0 1.554157 4.559744 -0.584115 25 1 0 0.343919 2.816261 0.650296 26 8 0 0.599131 -1.154037 -0.296321 27 1 0 -0.085094 -1.790107 -0.053365 28 1 0 -0.885871 0.274977 -0.170971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549719 0.000000 3 C 2.642349 1.489022 0.000000 4 C 3.044070 2.536179 1.401317 0.000000 5 C 4.432779 3.802971 2.420652 1.389503 0.000000 6 C 5.275203 4.283181 2.794897 2.410008 1.391758 7 C 5.061811 3.766450 2.421401 2.786934 2.413231 8 C 3.905896 2.482153 1.401586 2.415581 2.783036 9 H 4.197479 2.654082 2.143977 3.391079 3.864897 10 H 6.014879 4.626031 3.402195 3.870163 3.394892 11 H 6.333180 5.366586 3.878373 3.391005 2.148671 12 H 5.055356 4.678268 3.400813 2.145049 1.083111 13 H 2.676912 2.767330 2.157260 1.079620 2.137928 14 O 2.382394 1.221367 2.363398 3.636013 4.783570 15 C 1.519037 2.567705 3.312757 3.414322 4.681060 16 C 2.525795 2.995618 3.698559 4.050851 5.183011 17 C 3.811221 4.347951 4.857377 4.996915 5.954773 18 C 4.320869 5.153869 5.560359 5.372887 6.261110 19 C 3.817485 4.916661 5.311822 4.910907 5.853345 20 C 2.538283 3.776887 4.281930 3.949294 5.071176 21 H 2.736073 4.079274 4.522779 4.013746 5.106165 22 H 4.682086 5.853212 6.167923 5.592481 6.426526 23 H 5.404113 6.204415 6.545321 6.303415 7.078026 24 H 4.671033 4.983865 5.456393 5.724234 6.588092 25 H 2.728274 2.701971 3.502421 4.203467 5.314625 26 O 1.428720 2.451372 3.049631 2.954839 4.246013 27 H 1.963117 2.707210 3.398552 3.487611 4.722649 28 H 1.094417 2.115491 3.486334 4.082074 5.468694 6 7 8 9 10 6 C 0.000000 7 C 1.394154 0.000000 8 C 2.407521 1.386685 0.000000 9 H 3.392977 2.150000 1.081930 0.000000 10 H 2.151761 1.083233 2.144392 2.479649 0.000000 11 H 1.083477 2.151291 3.389012 4.289334 2.478502 12 H 2.149422 3.395098 3.866133 4.947989 4.289993 13 H 3.384212 3.866441 3.398559 4.287572 4.949665 14 O 5.000849 4.176770 2.790469 2.455451 4.826101 15 C 5.617345 5.564797 4.554752 4.935329 6.531596 16 C 5.888166 5.661675 4.652072 4.867112 6.505315 17 C 6.682154 6.588439 5.742299 6.006541 7.399229 18 C 7.186338 7.336457 6.599560 7.021308 8.227670 19 C 6.967894 7.263758 6.532530 7.069991 8.250644 20 C 6.215117 6.438998 5.601964 6.134415 7.463226 21 H 6.358033 6.697068 5.909582 6.511619 7.759672 22 H 7.623964 8.062482 7.418992 8.025559 9.071250 23 H 7.976596 8.177909 7.522554 7.947292 9.032885 24 H 7.150561 6.948482 6.140672 6.290789 7.647316 25 H 5.789297 5.313088 4.205771 4.204268 6.043119 26 O 5.286866 5.345418 4.391543 4.882559 6.363139 27 H 5.647906 5.597813 4.604022 4.982711 6.557283 28 H 6.225503 5.861049 4.596555 4.665316 6.740283 11 12 13 14 15 11 H 0.000000 12 H 2.475199 0.000000 13 H 4.276420 2.458910 0.000000 14 O 6.061497 5.740194 3.979316 0.000000 15 C 6.612942 5.155802 2.906288 3.375081 0.000000 16 C 6.856124 5.755535 3.829083 3.472527 1.397381 17 C 7.550551 6.377637 4.708698 4.826110 2.423892 18 C 7.992037 6.462076 4.851234 5.829763 2.802691 19 C 7.786490 5.935018 4.160591 5.771777 2.418523 20 C 7.119733 5.266059 3.136191 4.700872 1.395019 21 H 7.236149 5.180434 3.033226 5.081422 2.144662 22 H 8.372719 6.339678 4.742496 6.765070 3.396519 23 H 8.710723 7.199788 5.794524 6.850938 3.886030 24 H 7.975407 7.062438 5.579979 5.278940 3.401983 25 H 6.778898 6.048287 4.230971 2.831473 2.156760 26 O 6.275420 4.660880 2.287478 3.420208 2.417065 27 H 6.632358 5.187222 2.984600 3.453327 3.233551 28 H 7.298665 6.125291 3.750135 2.417683 2.130324 16 17 18 19 20 16 C 0.000000 17 C 1.391270 0.000000 18 C 2.410787 1.391359 0.000000 19 C 2.773978 2.404002 1.391516 0.000000 20 C 2.404458 2.782112 2.416226 1.392424 0.000000 21 H 3.384783 3.863415 3.395468 2.149564 1.081310 22 H 3.857695 3.387797 2.149105 1.083731 2.145370 23 H 3.393600 2.150832 1.083340 2.151908 3.398446 24 H 2.146146 1.083595 2.150707 3.388859 3.865683 25 H 1.083771 2.138822 3.386172 3.857657 3.391645 26 O 3.709840 4.833169 5.012142 4.146275 2.758748 27 H 4.449542 5.650688 5.902590 5.050149 3.658300 28 H 2.897202 4.167238 4.749928 4.321968 3.116731 21 22 23 24 25 21 H 0.000000 22 H 2.470365 0.000000 23 H 4.290952 2.479766 0.000000 24 H 4.946985 4.287201 2.480963 0.000000 25 H 4.287098 4.941386 4.279661 2.455235 0.000000 26 O 2.381333 4.760763 6.064709 5.800190 4.089559 27 H 3.218785 5.644102 6.962228 6.579472 4.679511 28 H 3.306856 5.181011 5.808439 4.948096 2.940236 26 27 28 26 O 0.000000 27 H 0.965285 0.000000 28 H 2.064709 2.218028 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 -0.658458 1.438400 0.660813 2 6 0 0.656098 1.462708 -0.159541 3 6 0 1.633028 0.342733 -0.067623 4 6 0 1.472861 -0.729152 0.820689 5 6 0 2.412527 -1.751908 0.862118 6 6 0 3.520052 -1.717099 0.019998 7 6 0 3.692569 -0.651885 -0.862739 8 6 0 2.758571 0.372310 -0.902321 9 1 0 2.881328 1.204412 -1.582843 10 1 0 4.554156 -0.624849 -1.518734 11 1 0 4.250998 -2.516144 0.054184 12 1 0 2.282133 -2.575757 1.553059 13 1 0 0.624266 -0.760985 1.487363 14 8 0 0.844485 2.402778 -0.916189 15 6 0 -1.671133 0.424764 0.156328 16 6 0 -1.881804 0.273114 -1.216732 17 6 0 -2.842959 -0.611757 -1.695076 18 6 0 -3.609721 -1.356706 -0.804566 19 6 0 -3.407892 -1.208197 0.564202 20 6 0 -2.448832 -0.319732 1.043452 21 1 0 -2.293333 -0.210570 2.107940 22 1 0 -4.001281 -1.783785 1.264959 23 1 0 -4.359724 -2.045219 -1.174797 24 1 0 -2.990639 -0.719360 -2.763154 25 1 0 -1.293493 0.844523 -1.925211 26 8 0 -0.386109 1.213969 2.045262 27 1 0 0.016303 2.010443 2.413324 28 1 0 -1.087169 2.437751 0.537317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8879509 0.3520910 0.3286628 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 1012.8256702959 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= 1.06D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993547 -0.111534 -0.020032 -0.004840 Ang= -13.03 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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2169 1135. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2009 1381. Error on total polarization charges = 0.01757 SCF Done: E(RB3LYP) = -691.367923073 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 -0.002015943 -0.005739981 0.001900794 2 6 0.001238567 0.007378271 -0.001051604 3 6 0.000475700 -0.003673346 -0.000315816 4 6 0.001420788 0.000801747 -0.000306456 5 6 -0.000120108 0.000545455 0.000721274 6 6 0.000309732 -0.000533699 0.000244900 7 6 -0.000157860 0.000247783 -0.000052137 8 6 0.000133501 0.000477979 -0.000019339 9 1 -0.000071131 0.000061926 0.000122268 10 1 -0.000101499 -0.000106930 -0.000002166 11 1 0.000037415 0.000097536 0.000120139 12 1 -0.000031931 0.000083963 -0.000119684 13 1 0.000023023 0.000268603 0.000725306 14 8 -0.000102203 -0.001594071 -0.001408720 15 6 0.000237298 0.001333640 0.000538710 16 6 0.000336177 0.000760297 0.000722656 17 6 -0.000483044 -0.000747984 0.000290699 18 6 0.000280383 -0.000260849 -0.000697824 19 6 -0.000140704 0.000481103 -0.000400378 20 6 0.000766298 -0.000874555 0.001360759 21 1 -0.000146910 -0.000015412 -0.000305920 22 1 -0.000072742 -0.000087919 0.000012519 23 1 0.000224387 -0.000080100 0.000010335 24 1 -0.000142466 -0.000170127 0.000070255 25 1 -0.000424641 -0.000256950 0.000019570 26 8 -0.001249142 0.000279654 -0.002782004 27 1 0.000172009 0.000663539 -0.000287882 28 1 -0.000394954 0.000660426 0.000889745 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378271 RMS 0.001297344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005263479 RMS 0.001065269 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.68D-04 DEPred=-7.82D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 6.16D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00548 0.00998 0.01165 0.01649 Eigenvalues --- 0.01854 0.02089 0.02118 0.02145 0.02166 Eigenvalues --- 0.02176 0.02182 0.02186 0.02191 0.02194 Eigenvalues --- 0.02196 0.02198 0.02202 0.02205 0.02210 Eigenvalues --- 0.02219 0.02234 0.03588 0.05612 0.07009 Eigenvalues --- 0.07873 0.15615 0.15969 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16070 0.18871 0.20559 0.21974 Eigenvalues --- 0.21998 0.22024 0.22215 0.22912 0.23673 Eigenvalues --- 0.23873 0.24743 0.25289 0.27873 0.31266 Eigenvalues --- 0.32620 0.34326 0.35375 0.35483 0.35555 Eigenvalues --- 0.35573 0.35581 0.35603 0.35622 0.35652 Eigenvalues --- 0.35710 0.35729 0.39675 0.40513 0.42262 Eigenvalues --- 0.42444 0.42607 0.43602 0.45897 0.46216 Eigenvalues --- 0.46637 0.46822 0.46992 0.47063 0.47191 Eigenvalues --- 0.47809 0.54295 0.96341 RFO step: Lambda=-9.93498336D-04 EMin= 1.54661657D-03 Quartic linear search produced a step of -0.29761. Iteration 1 RMS(Cart)= 0.10326579 RMS(Int)= 0.00257331 Iteration 2 RMS(Cart)= 0.00471834 RMS(Int)= 0.00003119 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00003087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92854 -0.00084 -0.00277 0.00406 0.00129 2.92984 R2 2.87056 -0.00050 -0.00097 0.00324 0.00228 2.87284 R3 2.69989 -0.00034 0.00213 -0.00895 -0.00682 2.69307 R4 2.06815 0.00024 0.00051 -0.00099 -0.00048 2.06767 R5 2.81384 0.00253 0.00137 -0.00153 -0.00016 2.81369 R6 2.30805 -0.00113 -0.00001 0.00087 0.00086 2.30891 R7 2.64810 0.00048 -0.00074 0.00255 0.00182 2.64992 R8 2.64861 0.00046 0.00000 0.00072 0.00072 2.64934 R9 2.62578 0.00058 0.00019 -0.00012 0.00007 2.62585 R10 2.04019 -0.00077 0.00019 -0.00199 -0.00180 2.03838 R11 2.63004 -0.00001 0.00012 -0.00005 0.00006 2.63011 R12 2.04678 -0.00001 0.00007 -0.00017 -0.00010 2.04668 R13 2.63457 -0.00023 -0.00001 -0.00023 -0.00025 2.63432 R14 2.04747 0.00008 -0.00001 0.00019 0.00018 2.04766 R15 2.62045 -0.00021 0.00022 -0.00091 -0.00070 2.61976 R16 2.04701 -0.00002 0.00000 -0.00004 -0.00004 2.04698 R17 2.04455 0.00014 0.00008 -0.00011 -0.00003 2.04452 R18 2.64067 -0.00027 -0.00098 0.00228 0.00130 2.64197 R19 2.63620 -0.00021 0.00072 -0.00226 -0.00154 2.63466 R20 2.62912 -0.00048 0.00002 -0.00109 -0.00107 2.62805 R21 2.04803 0.00018 0.00041 -0.00057 -0.00015 2.04787 R22 2.62929 0.00091 0.00015 0.00125 0.00141 2.63069 R23 2.04770 -0.00013 -0.00007 -0.00011 -0.00018 2.04752 R24 2.62958 -0.00031 0.00020 -0.00131 -0.00111 2.62847 R25 2.04722 0.00005 0.00001 0.00002 0.00004 2.04725 R26 2.63130 0.00006 -0.00021 0.00102 0.00081 2.63211 R27 2.04795 -0.00003 -0.00003 0.00007 0.00004 2.04799 R28 2.04338 0.00010 -0.00002 -0.00013 -0.00015 2.04323 R29 1.82412 -0.00063 0.00017 -0.00152 -0.00135 1.82278 A1 1.98248 -0.00397 0.00536 -0.02661 -0.02133 1.96116 A2 1.93234 0.00526 -0.00099 0.02540 0.02446 1.95680 A3 1.83198 -0.00071 -0.00443 -0.00109 -0.00567 1.82632 A4 1.92205 -0.00120 -0.00307 0.00701 0.00405 1.92610 A5 1.88673 0.00168 0.00279 -0.00498 -0.00235 1.88438 A6 1.90441 -0.00105 0.00030 -0.00027 0.00004 1.90445 A7 2.10837 0.00505 0.00366 0.00675 0.01043 2.11880 A8 2.06105 -0.00384 -0.00345 -0.00615 -0.00958 2.05147 A9 2.11294 -0.00118 -0.00001 -0.00009 -0.00008 2.11285 A10 2.14061 0.00411 0.00127 0.00441 0.00564 2.14625 A11 2.06489 -0.00329 -0.00211 -0.00072 -0.00288 2.06201 A12 2.07767 -0.00082 0.00083 -0.00363 -0.00281 2.07486 A13 2.09975 -0.00015 -0.00080 0.00159 0.00080 2.10055 A14 2.09883 0.00006 -0.00151 0.00255 0.00103 2.09987 A15 2.08453 0.00009 0.00230 -0.00407 -0.00179 2.08274 A16 2.09636 0.00058 0.00062 -0.00006 0.00056 2.09692 A17 2.09148 -0.00041 -0.00073 0.00092 0.00018 2.09166 A18 2.09534 -0.00017 0.00011 -0.00086 -0.00074 2.09460 A19 2.09520 -0.00044 -0.00034 -0.00021 -0.00055 2.09465 A20 2.09361 0.00034 0.00021 0.00041 0.00063 2.09423 A21 2.09437 0.00010 0.00013 -0.00020 -0.00007 2.09430 A22 2.09330 0.00004 0.00002 -0.00029 -0.00027 2.09303 A23 2.09547 0.00004 0.00036 -0.00057 -0.00021 2.09526 A24 2.09441 -0.00009 -0.00038 0.00086 0.00048 2.09489 A25 2.10401 0.00079 -0.00034 0.00264 0.00231 2.10632 A26 2.07365 -0.00032 0.00095 -0.00321 -0.00226 2.07139 A27 2.10549 -0.00047 -0.00061 0.00059 -0.00002 2.10547 A28 2.09353 0.00022 0.00349 -0.00984 -0.00637 2.08716 A29 2.11364 -0.00097 -0.00416 0.00963 0.00545 2.11909 A30 2.07475 0.00076 0.00051 0.00085 0.00135 2.07610 A31 2.10716 -0.00073 -0.00070 -0.00060 -0.00129 2.10586 A32 2.09819 -0.00001 0.00080 -0.00177 -0.00098 2.09721 A33 2.07784 0.00074 -0.00010 0.00238 0.00227 2.08011 A34 2.09578 0.00038 0.00068 -0.00020 0.00048 2.09626 A35 2.09002 -0.00038 -0.00084 0.00035 -0.00049 2.08953 A36 2.09739 -0.00000 0.00015 -0.00015 0.00001 2.09739 A37 2.08575 -0.00008 -0.00017 0.00010 -0.00007 2.08567 A38 2.09795 0.00016 0.00007 0.00050 0.00058 2.09852 A39 2.09949 -0.00008 0.00010 -0.00061 -0.00051 2.09898 A40 2.10198 -0.00023 -0.00036 0.00051 0.00015 2.10213 A41 2.09433 0.00022 0.00042 -0.00028 0.00014 2.09447 A42 2.08687 0.00001 -0.00006 -0.00023 -0.00029 2.08658 A43 2.10091 -0.00010 0.00006 -0.00065 -0.00059 2.10032 A44 2.08516 0.00020 0.00038 -0.00043 -0.00006 2.08511 A45 2.09705 -0.00010 -0.00042 0.00111 0.00069 2.09773 A46 1.89583 -0.00052 -0.00139 -0.00094 -0.00233 1.89350 D1 -1.24906 0.00028 0.05151 -0.07315 -0.02150 -1.27056 D2 1.84930 0.00121 0.06961 -0.05954 0.01018 1.85948 D3 0.92401 -0.00017 0.05071 -0.06396 -0.01328 0.91073 D4 -2.26081 0.00076 0.06881 -0.05035 0.01840 -2.24241 D5 2.97671 0.00081 0.04811 -0.05221 -0.00416 2.97255 D6 -0.20812 0.00174 0.06621 -0.03860 0.02753 -0.18059 D7 -0.73260 0.00155 0.03246 -0.11679 -0.08436 -0.81696 D8 2.46365 0.00133 0.03576 -0.13057 -0.09482 2.36883 D9 -2.91121 -0.00150 0.03219 -0.13598 -0.10379 -3.01500 D10 0.28504 -0.00171 0.03549 -0.14976 -0.11426 0.17079 D11 1.29287 -0.00053 0.03194 -0.13671 -0.10476 1.18811 D12 -1.79406 -0.00075 0.03524 -0.15049 -0.11522 -1.90928 D13 1.25216 0.00137 -0.02013 0.07939 0.05921 1.31137 D14 -2.82394 -0.00080 -0.01619 0.06873 0.05262 -2.77132 D15 -0.75566 -0.00011 -0.01443 0.06665 0.05218 -0.70348 D16 -0.08286 0.00167 -0.01805 0.17236 0.15434 0.07148 D17 3.06390 0.00095 -0.02272 0.15985 0.13713 -3.08216 D18 3.10325 0.00077 -0.03672 0.15849 0.12177 -3.05816 D19 -0.03317 0.00005 -0.04139 0.14598 0.10455 0.07138 D20 3.13707 -0.00043 0.00144 -0.01956 -0.01814 3.11893 D21 -0.01768 -0.00033 0.00064 -0.01368 -0.01305 -0.03073 D22 -0.00973 0.00029 0.00616 -0.00696 -0.00080 -0.01053 D23 3.11871 0.00039 0.00536 -0.00107 0.00428 3.12299 D24 -3.13271 0.00030 0.00016 0.00941 0.00954 -3.12317 D25 0.00088 0.00043 0.00070 0.01350 0.01417 0.01505 D26 0.01386 -0.00041 -0.00433 -0.00266 -0.00698 0.00688 D27 -3.13574 -0.00029 -0.00380 0.00143 -0.00235 -3.13808 D28 0.00009 0.00004 -0.00366 0.01089 0.00723 0.00731 D29 3.13951 0.00002 -0.00282 0.00845 0.00564 -3.13804 D30 -3.12846 -0.00006 -0.00283 0.00501 0.00217 -3.12629 D31 0.01097 -0.00008 -0.00198 0.00257 0.00058 0.01155 D32 0.00563 -0.00024 -0.00076 -0.00514 -0.00590 -0.00028 D33 -3.14120 -0.00003 0.00164 -0.00551 -0.00387 3.13812 D34 -3.13379 -0.00022 -0.00161 -0.00270 -0.00431 -3.13811 D35 0.00257 -0.00001 0.00079 -0.00307 -0.00228 0.00029 D36 -0.00153 0.00011 0.00260 -0.00447 -0.00186 -0.00339 D37 -3.14092 0.00012 0.00246 -0.00342 -0.00096 3.14131 D38 -3.13789 -0.00010 0.00020 -0.00410 -0.00390 3.14140 D39 0.00591 -0.00009 0.00006 -0.00305 -0.00299 0.00292 D40 -0.00831 0.00021 -0.00002 0.00834 0.00833 0.00002 D41 3.14144 0.00008 -0.00057 0.00419 0.00361 -3.13814 D42 3.13108 0.00020 0.00013 0.00729 0.00742 3.13851 D43 -0.00235 0.00007 -0.00043 0.00313 0.00270 0.00035 D44 -3.09649 0.00000 0.00577 -0.01317 -0.00740 -3.10389 D45 0.04791 -0.00021 0.00491 -0.01734 -0.01242 0.03549 D46 -0.00835 0.00016 0.00236 0.00058 0.00295 -0.00540 D47 3.13605 -0.00005 0.00150 -0.00358 -0.00208 3.13398 D48 3.09922 -0.00003 -0.00572 0.01184 0.00613 3.10534 D49 -0.05501 0.00024 -0.00411 0.01521 0.01110 -0.04391 D50 0.01171 -0.00023 -0.00257 -0.00147 -0.00403 0.00767 D51 3.14066 0.00005 -0.00096 0.00190 0.00094 -3.14158 D52 0.00205 -0.00006 -0.00112 0.00025 -0.00087 0.00119 D53 -3.13786 -0.00008 0.00008 -0.00332 -0.00323 -3.14109 D54 3.14087 0.00015 -0.00027 0.00436 0.00410 -3.13822 D55 0.00096 0.00012 0.00094 0.00079 0.00174 0.00269 D56 0.00098 0.00002 0.00006 -0.00023 -0.00017 0.00081 D57 3.13999 0.00006 0.00212 -0.00397 -0.00185 3.13814 D58 3.14088 0.00004 -0.00115 0.00335 0.00221 -3.14010 D59 -0.00329 0.00009 0.00091 -0.00039 0.00053 -0.00277 D60 0.00241 -0.00009 -0.00028 -0.00065 -0.00093 0.00148 D61 3.14061 -0.00002 0.00041 -0.00082 -0.00041 3.14020 D62 -3.13659 -0.00013 -0.00234 0.00309 0.00075 -3.13585 D63 0.00160 -0.00006 -0.00165 0.00292 0.00127 0.00287 D64 -0.00887 0.00020 0.00156 0.00151 0.00307 -0.00579 D65 -3.13774 -0.00008 -0.00007 -0.00187 -0.00193 -3.13967 D66 3.13611 0.00013 0.00087 0.00168 0.00255 3.13866 D67 0.00724 -0.00015 -0.00075 -0.00170 -0.00245 0.00478 Item Value Threshold Converged? Maximum Force 0.005263 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.421972 0.001800 NO RMS Displacement 0.103433 0.001200 NO Predicted change in Energy=-6.788017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134177 0.179648 0.121871 2 6 0 0.233213 0.366386 1.657798 3 6 0 1.472606 0.013755 2.403784 4 6 0 2.645249 -0.424170 1.771713 5 6 0 3.780081 -0.713295 2.519636 6 6 0 3.757501 -0.578155 3.904667 7 6 0 2.594926 -0.151628 4.544816 8 6 0 1.463088 0.141462 3.799892 9 1 0 0.555632 0.476434 4.284505 10 1 0 2.576641 -0.046502 5.622761 11 1 0 4.642899 -0.807390 4.485748 12 1 0 4.682359 -1.047785 2.022619 13 1 0 2.672963 -0.547082 0.700431 14 8 0 -0.740579 0.826262 2.234942 15 6 0 0.950581 1.211146 -0.640120 16 6 0 0.860481 2.560817 -0.286750 17 6 0 1.562791 3.528275 -0.997268 18 6 0 2.365037 3.159302 -2.073469 19 6 0 2.456814 1.818324 -2.431284 20 6 0 1.751730 0.848812 -1.722100 21 1 0 1.827447 -0.192637 -2.002657 22 1 0 3.077935 1.522102 -3.268527 23 1 0 2.910536 3.911565 -2.630426 24 1 0 1.482279 4.569892 -0.709991 25 1 0 0.237934 2.865122 0.546445 26 8 0 0.497398 -1.137583 -0.282994 27 1 0 -0.225404 -1.736257 -0.060405 28 1 0 -0.922021 0.347214 -0.109551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550403 0.000000 3 C 2.650667 1.488939 0.000000 4 C 3.064647 2.540841 1.402278 0.000000 5 C 4.454125 3.806409 2.422078 1.389541 0.000000 6 C 5.292664 4.284996 2.797098 2.410458 1.391792 7 C 5.072225 3.765754 2.423009 2.786918 2.412761 8 C 3.910921 2.480273 1.401969 2.414737 2.781748 9 H 4.194428 2.648709 2.142901 3.389943 3.863585 10 H 6.023002 4.624182 3.403577 3.870130 3.394446 11 H 6.351868 5.368461 3.880671 3.391672 2.149164 12 H 5.079901 4.682721 3.402157 2.145149 1.083058 13 H 2.703387 2.775492 2.157963 1.078666 2.136081 14 O 2.376631 1.221824 2.363655 3.638956 4.784104 15 C 1.520242 2.551208 3.312342 3.370920 4.657639 16 C 2.522787 2.998376 3.755156 4.041388 5.207655 17 C 3.808769 4.337591 4.891538 4.945786 5.939352 18 C 4.321411 5.125173 5.544068 5.263574 6.172193 19 C 3.820799 4.875768 5.253858 4.767544 5.715920 20 C 2.542536 3.736621 4.218786 3.824342 4.954464 21 H 2.742149 4.031503 4.425520 3.868886 4.953281 22 H 4.686438 5.804894 6.085007 5.420260 6.244425 23 H 5.404675 6.174562 6.527161 6.184481 6.976287 24 H 4.667293 4.983578 5.518521 5.696667 6.604730 25 H 2.720809 2.734741 3.620002 4.256277 5.407897 26 O 1.425111 2.469492 3.081458 3.056803 4.337137 27 H 1.957859 2.753844 3.466699 3.649504 4.873086 28 H 1.094161 2.111505 3.487447 4.106045 5.490634 6 7 8 9 10 6 C 0.000000 7 C 1.394022 0.000000 8 C 2.406898 1.386315 0.000000 9 H 3.392404 2.149638 1.081912 0.000000 10 H 2.151495 1.083213 2.144336 2.479691 0.000000 11 H 1.083573 2.151210 3.388497 4.288875 2.478139 12 H 2.148958 3.394400 3.864804 4.946640 4.289247 13 H 3.382945 3.865459 3.397727 4.286754 4.948655 14 O 4.999310 4.173414 2.788220 2.450154 4.821098 15 C 5.633426 5.607548 4.595716 4.994770 6.591618 16 C 5.984468 5.806005 4.787177 5.033285 6.683235 17 C 6.760806 6.732138 5.873091 6.182656 7.591554 18 C 7.186491 7.403837 6.664626 7.134113 8.339898 19 C 6.897766 7.250225 6.528929 7.107531 8.267985 20 C 6.141650 6.402039 5.574591 6.135848 7.445069 21 H 6.226573 6.592428 5.823569 6.449308 7.663527 22 H 7.505172 8.005186 7.380816 8.031422 9.042500 23 H 7.973856 8.251863 7.593272 8.072296 9.159305 24 H 7.278331 7.151485 6.320634 6.523808 7.912804 25 H 5.959964 5.535627 4.416361 4.447455 6.302069 26 O 5.336454 5.355323 4.386168 4.844635 6.355442 27 H 5.738164 5.627910 4.612887 4.938042 6.557827 28 H 6.234436 5.854989 4.584193 4.637660 6.727187 11 12 13 14 15 11 H 0.000000 12 H 2.475146 0.000000 13 H 4.275164 2.456940 0.000000 14 O 6.059437 5.741550 3.986611 0.000000 15 C 6.631909 5.110686 2.802685 3.357699 0.000000 16 C 6.959040 5.741249 3.730771 3.454128 1.398070 17 C 7.638620 6.308070 4.552274 4.801413 2.423106 18 C 7.996663 6.312487 4.639679 5.800890 2.801872 19 C 7.714834 5.744988 3.930586 5.742924 2.417782 20 C 7.045512 5.119432 2.943782 4.676569 1.394204 21 H 7.099583 5.008458 2.854333 5.058671 2.143830 22 H 8.246479 6.097108 4.494236 6.734494 3.395710 23 H 8.712608 7.027470 5.570510 6.820670 3.885229 24 H 8.117905 7.018972 5.439710 5.256281 3.401288 25 H 6.957669 6.102691 4.194784 2.822314 2.156720 26 O 6.327330 4.778892 2.459451 3.424803 2.418561 27 H 6.725375 5.375790 3.223901 3.478581 3.225863 28 H 7.308776 6.156399 3.792064 2.399803 2.129442 16 17 18 19 20 16 C 0.000000 17 C 1.390702 0.000000 18 C 2.411273 1.392102 0.000000 19 C 2.774636 2.404083 1.390927 0.000000 20 C 2.405310 2.782194 2.416189 1.392853 0.000000 21 H 3.385390 3.863423 3.395514 2.150300 1.081231 22 H 3.858371 3.388069 2.148676 1.083750 2.145594 23 H 3.394122 2.151867 1.083361 2.151088 3.398285 24 H 2.145262 1.083501 2.151302 3.388761 3.865670 25 H 1.083689 2.139642 3.387486 3.858250 3.391664 26 O 3.716181 4.838954 5.015684 4.146305 2.755020 27 H 4.437929 5.638320 5.893157 5.044839 3.654158 28 H 2.847587 4.132976 4.750744 4.355587 3.162414 21 22 23 24 25 21 H 0.000000 22 H 2.471129 0.000000 23 H 4.290880 2.478856 0.000000 24 H 4.946899 4.287336 2.482213 0.000000 25 H 4.286533 4.941996 4.281396 2.456271 0.000000 26 O 2.370483 4.758834 6.068571 5.807545 4.095966 27 H 3.220139 5.641010 6.952483 6.565490 4.664294 28 H 3.381547 5.230596 5.809295 4.896141 2.848805 26 27 28 26 O 0.000000 27 H 0.964572 0.000000 28 H 2.061420 2.197394 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 -0.654940 1.425940 0.717272 2 6 0 0.646499 1.448296 -0.125049 3 6 0 1.629943 0.332085 -0.063003 4 6 0 1.413048 -0.835539 0.682649 5 6 0 2.356727 -1.855484 0.680497 6 6 0 3.529746 -1.720830 -0.056376 7 6 0 3.760124 -0.561104 -0.794792 8 6 0 2.817801 0.455700 -0.797326 9 1 0 2.983315 1.359306 -1.368845 10 1 0 4.672989 -0.455595 -1.368286 11 1 0 4.265406 -2.516398 -0.053698 12 1 0 2.179255 -2.755170 1.256763 13 1 0 0.515086 -0.947705 1.269678 14 8 0 0.831523 2.411647 -0.853455 15 6 0 -1.671703 0.429132 0.184636 16 6 0 -1.953321 0.395178 -1.184356 17 6 0 -2.911727 -0.476648 -1.689758 18 6 0 -3.603908 -1.326911 -0.831919 19 6 0 -3.329793 -1.296029 0.531380 20 6 0 -2.372058 -0.421346 1.039034 21 1 0 -2.160952 -0.401999 2.099280 22 1 0 -3.864710 -1.953479 1.206758 23 1 0 -4.353207 -2.004640 -1.222951 24 1 0 -3.117557 -0.490650 -2.753437 25 1 0 -1.425703 1.052733 -1.865254 26 8 0 -0.396743 1.181273 2.097277 27 1 0 -0.035722 1.985760 2.488256 28 1 0 -1.075064 2.429839 0.603819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8907876 0.3540258 0.3263434 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 1012.6501979965 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= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999639 -0.026847 -0.001271 -0.000572 Ang= -3.08 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= 14257200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1977 1365. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-12 for 1996 898. Error on total polarization charges = 0.01753 SCF Done: E(RB3LYP) = -691.368547276 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 -0.001181535 -0.001379995 0.000183593 2 6 -0.001643512 0.001351926 -0.000704806 3 6 0.002031449 -0.001867187 -0.000099448 4 6 -0.000978110 0.000332762 0.000418879 5 6 -0.000177200 0.000043991 0.000408645 6 6 0.000256453 -0.000166025 0.000176565 7 6 0.000094160 0.000057518 -0.000013406 8 6 -0.000456261 0.000496892 -0.000285564 9 1 -0.000049039 0.000077228 0.000238250 10 1 -0.000157981 -0.000100852 -0.000015220 11 1 -0.000007686 0.000078693 -0.000013803 12 1 -0.000084955 0.000024707 -0.000196399 13 1 -0.000053332 0.000163580 -0.000636135 14 8 0.001098864 -0.000504482 -0.000862778 15 6 -0.000075250 0.001104699 -0.000108093 16 6 0.000315888 0.000460496 0.000028370 17 6 -0.000288078 -0.000584704 0.000180890 18 6 0.000140416 -0.000107520 -0.000467808 19 6 0.000071578 0.000130139 -0.000419905 20 6 0.000437050 -0.000443779 0.001014217 21 1 -0.000113277 -0.000012912 -0.000407122 22 1 -0.000060943 -0.000063032 0.000001411 23 1 0.000188460 -0.000024010 0.000102147 24 1 -0.000082306 -0.000066671 0.000046771 25 1 -0.000361729 -0.000233793 0.000147886 26 8 0.001122803 0.000433400 -0.000024416 27 1 0.000203635 0.000149013 0.000289135 28 1 -0.000189561 0.000649919 0.001018145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031449 RMS 0.000580554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580966 RMS 0.000339166 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 Update second derivatives using D2CorX and points 6 7 DE= -6.24D-04 DEPred=-6.79D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 7.1352D-01 1.1488D+00 Trust test= 9.20D-01 RLast= 3.83D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00587 0.01086 0.01189 0.01642 Eigenvalues --- 0.01831 0.02086 0.02117 0.02142 0.02166 Eigenvalues --- 0.02176 0.02182 0.02184 0.02190 0.02193 Eigenvalues --- 0.02194 0.02197 0.02198 0.02206 0.02207 Eigenvalues --- 0.02211 0.02225 0.03497 0.05752 0.06947 Eigenvalues --- 0.07768 0.15610 0.15968 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16036 0.18808 0.21125 0.21973 Eigenvalues --- 0.21999 0.22009 0.22030 0.22860 0.23702 Eigenvalues --- 0.23845 0.24841 0.25215 0.27347 0.31641 Eigenvalues --- 0.32460 0.34327 0.35053 0.35484 0.35555 Eigenvalues --- 0.35573 0.35577 0.35602 0.35622 0.35652 Eigenvalues --- 0.35712 0.35733 0.39281 0.40397 0.42314 Eigenvalues --- 0.42445 0.42608 0.44451 0.45999 0.46266 Eigenvalues --- 0.46644 0.46799 0.46998 0.47064 0.47356 Eigenvalues --- 0.47983 0.54279 0.96168 RFO step: Lambda=-2.24479745D-04 EMin= 1.49508707D-03 Quartic linear search produced a step of 0.05659. Iteration 1 RMS(Cart)= 0.06322901 RMS(Int)= 0.00091637 Iteration 2 RMS(Cart)= 0.00220138 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00001247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92984 -0.00158 0.00007 -0.00434 -0.00426 2.92557 R2 2.87284 0.00014 0.00013 0.00237 0.00250 2.87534 R3 2.69307 -0.00027 -0.00039 -0.00335 -0.00374 2.68933 R4 2.06767 0.00007 -0.00003 -0.00002 -0.00004 2.06762 R5 2.81369 0.00054 -0.00001 0.00144 0.00143 2.81511 R6 2.30891 -0.00147 0.00005 -0.00108 -0.00103 2.30788 R7 2.64992 -0.00121 0.00010 -0.00189 -0.00178 2.64814 R8 2.64934 -0.00005 0.00004 0.00011 0.00015 2.64949 R9 2.62585 0.00010 0.00000 0.00020 0.00020 2.62605 R10 2.03838 0.00061 -0.00010 0.00069 0.00059 2.03897 R11 2.63011 0.00017 0.00000 0.00041 0.00041 2.63051 R12 2.04668 0.00001 -0.00001 0.00001 0.00001 2.04669 R13 2.63432 0.00011 -0.00001 0.00012 0.00011 2.63443 R14 2.04766 -0.00003 0.00001 -0.00002 -0.00001 2.04765 R15 2.61976 0.00003 -0.00004 -0.00009 -0.00013 2.61962 R16 2.04698 -0.00002 -0.00000 -0.00005 -0.00005 2.04692 R17 2.04452 0.00017 -0.00000 0.00052 0.00051 2.04503 R18 2.64197 -0.00039 0.00007 0.00008 0.00016 2.64213 R19 2.63466 0.00008 -0.00009 -0.00053 -0.00061 2.63405 R20 2.62805 -0.00031 -0.00006 -0.00093 -0.00099 2.62706 R21 2.04787 0.00026 -0.00001 0.00044 0.00043 2.04831 R22 2.63069 0.00057 0.00008 0.00141 0.00148 2.63217 R23 2.04752 -0.00005 -0.00001 -0.00012 -0.00013 2.04739 R24 2.62847 -0.00013 -0.00006 -0.00059 -0.00066 2.62781 R25 2.04725 0.00003 0.00000 0.00006 0.00006 2.04732 R26 2.63211 0.00008 0.00005 0.00053 0.00058 2.63269 R27 2.04799 -0.00002 0.00000 -0.00004 -0.00004 2.04795 R28 2.04323 0.00011 -0.00001 0.00027 0.00026 2.04349 R29 1.82278 -0.00018 -0.00008 -0.00066 -0.00074 1.82204 A1 1.96116 0.00033 -0.00121 -0.00984 -0.01107 1.95009 A2 1.95680 -0.00026 0.00138 0.00491 0.00628 1.96308 A3 1.82632 -0.00059 -0.00032 -0.00669 -0.00705 1.81926 A4 1.92610 -0.00069 0.00023 -0.00276 -0.00252 1.92358 A5 1.88438 0.00030 -0.00013 0.00366 0.00346 1.88784 A6 1.90445 0.00098 0.00000 0.01136 0.01136 1.91581 A7 2.11880 -0.00054 0.00059 0.00243 0.00301 2.12181 A8 2.05147 0.00006 -0.00054 -0.00331 -0.00386 2.04760 A9 2.11285 0.00049 -0.00000 0.00090 0.00088 2.11374 A10 2.14625 -0.00020 0.00032 0.00192 0.00221 2.14846 A11 2.06201 -0.00040 -0.00016 -0.00301 -0.00320 2.05882 A12 2.07486 0.00060 -0.00016 0.00098 0.00080 2.07566 A13 2.10055 -0.00027 0.00005 -0.00106 -0.00101 2.09953 A14 2.09987 -0.00000 0.00006 0.00030 0.00035 2.10022 A15 2.08274 0.00028 -0.00010 0.00079 0.00068 2.08343 A16 2.09692 0.00019 0.00003 0.00112 0.00115 2.09807 A17 2.09166 -0.00031 0.00001 -0.00167 -0.00166 2.09000 A18 2.09460 0.00013 -0.00004 0.00055 0.00051 2.09511 A19 2.09465 -0.00022 -0.00003 -0.00083 -0.00087 2.09378 A20 2.09423 0.00012 0.00004 0.00061 0.00064 2.09488 A21 2.09430 0.00010 -0.00000 0.00023 0.00023 2.09453 A22 2.09303 -0.00006 -0.00002 -0.00015 -0.00017 2.09287 A23 2.09526 0.00015 -0.00001 0.00061 0.00060 2.09586 A24 2.09489 -0.00010 0.00003 -0.00046 -0.00043 2.09446 A25 2.10632 -0.00024 0.00013 -0.00004 0.00008 2.10641 A26 2.07139 0.00031 -0.00013 0.00076 0.00063 2.07202 A27 2.10547 -0.00007 -0.00000 -0.00070 -0.00071 2.10476 A28 2.08716 0.00041 -0.00036 -0.00050 -0.00089 2.08627 A29 2.11909 -0.00077 0.00031 -0.00042 -0.00014 2.11896 A30 2.07610 0.00036 0.00008 0.00139 0.00146 2.07756 A31 2.10586 -0.00040 -0.00007 -0.00186 -0.00193 2.10394 A32 2.09721 -0.00015 -0.00006 -0.00158 -0.00164 2.09558 A33 2.08011 0.00055 0.00013 0.00343 0.00355 2.08366 A34 2.09626 0.00032 0.00003 0.00130 0.00132 2.09758 A35 2.08953 -0.00026 -0.00003 -0.00112 -0.00115 2.08838 A36 2.09739 -0.00005 0.00000 -0.00017 -0.00017 2.09722 A37 2.08567 -0.00008 -0.00000 -0.00019 -0.00019 2.08548 A38 2.09852 0.00006 0.00003 0.00032 0.00035 2.09887 A39 2.09898 0.00001 -0.00003 -0.00013 -0.00016 2.09883 A40 2.10213 -0.00026 0.00001 -0.00072 -0.00071 2.10142 A41 2.09447 0.00021 0.00001 0.00083 0.00083 2.09531 A42 2.08658 0.00005 -0.00002 -0.00010 -0.00012 2.08646 A43 2.10032 0.00006 -0.00003 0.00011 0.00007 2.10039 A44 2.08511 0.00021 -0.00000 0.00113 0.00111 2.08621 A45 2.09773 -0.00026 0.00004 -0.00117 -0.00116 2.09658 A46 1.89350 -0.00021 -0.00013 -0.00127 -0.00140 1.89210 D1 -1.27056 -0.00006 -0.00122 -0.06259 -0.06376 -1.33433 D2 1.85948 0.00024 0.00058 -0.06162 -0.06101 1.79848 D3 0.91073 -0.00092 -0.00075 -0.07012 -0.07087 0.83986 D4 -2.24241 -0.00062 0.00104 -0.06915 -0.06812 -2.31053 D5 2.97255 -0.00023 -0.00024 -0.05804 -0.05831 2.91424 D6 -0.18059 0.00006 0.00156 -0.05707 -0.05555 -0.23614 D7 -0.81696 -0.00015 -0.00477 -0.04288 -0.04764 -0.86460 D8 2.36883 -0.00027 -0.00537 -0.05561 -0.06096 2.30787 D9 -3.01500 0.00047 -0.00587 -0.03977 -0.04566 -3.06066 D10 0.17079 0.00035 -0.00647 -0.05251 -0.05898 0.11181 D11 1.18811 -0.00050 -0.00593 -0.05418 -0.06012 1.12800 D12 -1.90928 -0.00062 -0.00652 -0.06691 -0.07343 -1.98272 D13 1.31137 -0.00018 0.00335 0.01221 0.01559 1.32696 D14 -2.77132 -0.00046 0.00298 0.00082 0.00379 -2.76753 D15 -0.70348 0.00009 0.00295 0.01058 0.01350 -0.68997 D16 0.07148 0.00023 0.00873 0.06715 0.07588 0.14736 D17 -3.08216 0.00014 0.00776 0.05614 0.06391 -3.01825 D18 -3.05816 -0.00007 0.00689 0.06617 0.07305 -2.98511 D19 0.07138 -0.00016 0.00592 0.05516 0.06108 0.13246 D20 3.11893 -0.00001 -0.00103 -0.00738 -0.00843 3.11051 D21 -0.03073 0.00006 -0.00074 -0.00266 -0.00341 -0.03414 D22 -0.01053 0.00010 -0.00005 0.00373 0.00369 -0.00684 D23 3.12299 0.00016 0.00024 0.00845 0.00870 3.13169 D24 -3.12317 -0.00003 0.00054 0.00255 0.00307 -3.12011 D25 0.01505 0.00004 0.00080 0.00705 0.00784 0.02288 D26 0.00688 -0.00013 -0.00040 -0.00799 -0.00839 -0.00151 D27 -3.13808 -0.00006 -0.00013 -0.00349 -0.00362 3.14149 D28 0.00731 -0.00001 0.00041 0.00210 0.00251 0.00982 D29 -3.13804 0.00001 0.00032 0.00253 0.00285 -3.13518 D30 -3.12629 -0.00008 0.00012 -0.00257 -0.00246 -3.12874 D31 0.01155 -0.00006 0.00003 -0.00214 -0.00211 0.00944 D32 -0.00028 -0.00005 -0.00033 -0.00379 -0.00412 -0.00440 D33 3.13812 0.00001 -0.00022 -0.00106 -0.00128 3.13684 D34 -3.13811 -0.00007 -0.00024 -0.00422 -0.00446 3.14062 D35 0.00029 -0.00001 -0.00013 -0.00149 -0.00162 -0.00133 D36 -0.00339 0.00001 -0.00011 -0.00044 -0.00055 -0.00394 D37 3.14131 -0.00002 -0.00005 -0.00130 -0.00136 3.13995 D38 3.14140 -0.00005 -0.00022 -0.00317 -0.00339 3.13801 D39 0.00292 -0.00008 -0.00017 -0.00403 -0.00420 -0.00129 D40 0.00002 0.00008 0.00047 0.00640 0.00686 0.00688 D41 -3.13814 0.00001 0.00020 0.00180 0.00200 -3.13614 D42 3.13851 0.00011 0.00042 0.00726 0.00768 -3.13700 D43 0.00035 0.00004 0.00015 0.00267 0.00281 0.00316 D44 -3.10389 -0.00006 -0.00042 -0.00901 -0.00943 -3.11332 D45 0.03549 -0.00013 -0.00070 -0.01195 -0.01265 0.02284 D46 -0.00540 0.00003 0.00017 0.00336 0.00353 -0.00187 D47 3.13398 -0.00004 -0.00012 0.00042 0.00031 3.13429 D48 3.10534 0.00004 0.00035 0.00680 0.00715 3.11249 D49 -0.04391 0.00025 0.00063 0.01656 0.01720 -0.02671 D50 0.00767 -0.00008 -0.00023 -0.00581 -0.00604 0.00163 D51 -3.14158 0.00012 0.00005 0.00396 0.00401 -3.13757 D52 0.00119 -0.00001 -0.00005 -0.00085 -0.00090 0.00028 D53 -3.14109 -0.00000 -0.00018 -0.00100 -0.00118 3.14091 D54 -3.13822 0.00006 0.00023 0.00207 0.00230 -3.13591 D55 0.00269 0.00006 0.00010 0.00192 0.00202 0.00472 D56 0.00081 0.00003 -0.00001 0.00075 0.00074 0.00155 D57 3.13814 0.00008 -0.00010 0.00265 0.00255 3.14069 D58 -3.14010 0.00003 0.00012 0.00090 0.00102 -3.13907 D59 -0.00277 0.00008 0.00003 0.00280 0.00283 0.00007 D60 0.00148 -0.00009 -0.00005 -0.00322 -0.00327 -0.00179 D61 3.14020 -0.00004 -0.00002 -0.00130 -0.00132 3.13888 D62 -3.13585 -0.00013 0.00004 -0.00513 -0.00508 -3.14093 D63 0.00287 -0.00009 0.00007 -0.00321 -0.00313 -0.00026 D64 -0.00579 0.00011 0.00017 0.00581 0.00598 0.00019 D65 -3.13967 -0.00009 -0.00011 -0.00404 -0.00414 3.13938 D66 3.13866 0.00007 0.00014 0.00390 0.00404 -3.14048 D67 0.00478 -0.00014 -0.00014 -0.00595 -0.00608 -0.00130 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.227684 0.001800 NO RMS Displacement 0.062754 0.001200 NO Predicted change in Energy=-1.189673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140533 0.201906 0.139434 2 6 0 0.268667 0.421297 1.666590 3 6 0 1.494483 0.020171 2.412017 4 6 0 2.666618 -0.415328 1.779419 5 6 0 3.789415 -0.740544 2.530870 6 6 0 3.754140 -0.647162 3.919294 7 6 0 2.591160 -0.221174 4.559191 8 6 0 1.473205 0.113177 3.810818 9 1 0 0.566307 0.449964 4.295826 10 1 0 2.561090 -0.149259 5.639567 11 1 0 4.629960 -0.905714 4.502572 12 1 0 4.692576 -1.070485 2.032408 13 1 0 2.705157 -0.504041 0.704786 14 8 0 -0.673915 0.946748 2.238393 15 6 0 0.939615 1.230905 -0.646563 16 6 0 0.799545 2.588994 -0.345211 17 6 0 1.493872 3.549284 -1.072089 18 6 0 2.338321 3.165852 -2.111329 19 6 0 2.479327 1.816491 -2.416365 20 6 0 1.784471 0.852824 -1.688760 21 1 0 1.895882 -0.195125 -1.931142 22 1 0 3.131963 1.508132 -3.224729 23 1 0 2.879352 3.913269 -2.679127 24 1 0 1.374087 4.597727 -0.826639 25 1 0 0.141787 2.902151 0.457386 26 8 0 0.511981 -1.114299 -0.254185 27 1 0 -0.203776 -1.715913 -0.018813 28 1 0 -0.921527 0.364181 -0.067533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548146 0.000000 3 C 2.651574 1.489694 0.000000 4 C 3.074351 2.542211 1.401335 0.000000 5 C 4.463353 3.806904 2.420646 1.389647 0.000000 6 C 5.297775 4.285417 2.797010 2.411538 1.392008 7 C 5.071373 3.764822 2.423077 2.787566 2.412395 8 C 3.906782 2.478621 1.402051 2.414567 2.780636 9 H 4.185500 2.646184 2.143587 3.390035 3.862745 10 H 6.019458 4.622259 3.403444 3.870745 3.394465 11 H 6.357575 5.368857 3.880580 3.392750 2.149746 12 H 5.091505 4.682969 3.400210 2.144234 1.083062 13 H 2.719427 2.778093 2.157584 1.078977 2.136850 14 O 2.371444 1.221277 2.364453 3.636628 4.780566 15 C 1.521566 2.540928 3.335966 3.402648 4.701495 16 C 2.523364 3.004678 3.831984 4.126253 5.319491 17 C 3.808445 4.334259 4.959197 5.022408 6.054210 18 C 4.322174 5.107712 5.573871 5.298165 6.238239 19 C 3.822166 4.848104 5.244994 4.756122 5.721005 20 C 2.543329 3.707055 4.194494 3.796664 4.935980 21 H 2.743386 3.996433 4.366979 3.796154 4.877755 22 H 4.687480 5.771020 6.055433 5.381239 6.214154 23 H 5.405518 6.155875 6.556967 6.217768 7.044875 24 H 4.666711 4.988057 5.608690 5.795938 6.753060 25 H 2.718899 2.762772 3.735796 4.373580 5.556415 26 O 1.423132 2.471160 3.059570 3.044103 4.317151 27 H 1.954896 2.762508 3.436132 3.628266 4.837127 28 H 1.094138 2.104045 3.479025 4.110188 5.492275 6 7 8 9 10 6 C 0.000000 7 C 1.394079 0.000000 8 C 2.406771 1.386246 0.000000 9 H 3.392306 2.149376 1.082184 0.000000 10 H 2.151886 1.083184 2.143989 2.478683 0.000000 11 H 1.083570 2.151396 3.388475 4.288809 2.478952 12 H 2.149465 3.394394 3.863696 4.945798 4.289927 13 H 3.384362 3.866451 3.397955 4.287233 4.949614 14 O 4.997363 4.172632 2.788814 2.453155 4.820215 15 C 5.682934 5.651196 4.626260 5.017613 6.636977 16 C 6.114600 5.929595 4.884267 5.115572 6.813123 17 C 6.901658 6.865255 5.970766 6.267430 7.737216 18 C 7.274066 7.485434 6.718562 7.181066 8.433029 19 C 6.916308 7.267942 6.533863 7.112000 8.292702 20 C 6.130238 6.390705 5.557816 6.120579 7.437182 21 H 6.155084 6.527520 5.765744 6.399924 7.600015 22 H 7.487954 7.992020 7.361813 8.016299 9.035960 23 H 8.068577 8.340859 7.650969 8.123707 9.263158 24 H 7.463068 7.328727 6.451900 6.640489 8.108925 25 H 6.134453 5.707836 4.560324 4.574610 6.482216 26 O 5.305444 5.318764 4.353722 4.811701 6.313989 27 H 5.684717 5.568126 4.563322 4.888778 6.489695 28 H 6.227315 5.838509 4.565013 4.610846 6.705462 11 12 13 14 15 11 H 0.000000 12 H 2.476445 0.000000 13 H 4.276609 2.456272 0.000000 14 O 6.057162 5.736800 3.984328 0.000000 15 C 6.685611 5.153446 2.820164 3.317710 0.000000 16 C 7.098314 5.848124 3.781629 3.397510 1.398155 17 C 7.794800 6.419648 4.588458 4.736221 2.421395 18 C 8.097713 6.376491 4.640387 5.737428 2.801060 19 C 7.739982 5.746711 3.895825 5.689127 2.417814 20 C 7.037177 5.099341 2.901346 4.634115 1.393880 21 H 7.026578 4.929247 2.774612 5.029190 2.144330 22 H 8.232972 6.059890 4.435323 6.681733 3.395612 23 H 8.824059 7.093951 5.567211 6.753367 3.884452 24 H 8.324005 7.163459 5.490451 5.188293 3.399512 25 H 7.141923 6.242772 4.270154 2.767843 2.155990 26 O 6.295077 4.765270 2.470235 3.444882 2.415950 27 H 6.668159 5.347742 3.233284 3.522183 3.222600 28 H 7.301883 6.163291 3.808296 2.391232 2.133151 16 17 18 19 20 16 C 0.000000 17 C 1.390179 0.000000 18 C 2.412419 1.392887 0.000000 19 C 2.776348 2.404324 1.390577 0.000000 20 C 2.406136 2.781300 2.415660 1.393157 0.000000 21 H 3.386510 3.862665 3.394759 2.149988 1.081369 22 H 3.860059 3.388732 2.148852 1.083730 2.145778 23 H 3.395064 2.152815 1.083393 2.150707 3.397927 24 H 2.144033 1.083433 2.151846 3.388814 3.864708 25 H 1.083917 2.141544 3.390073 3.860207 3.391768 26 O 3.715556 4.835502 5.010409 4.139445 2.747146 27 H 4.432315 5.631492 5.888337 5.042339 3.652432 28 H 2.826480 4.121670 4.759524 4.380870 3.192111 21 22 23 24 25 21 H 0.000000 22 H 2.470293 0.000000 23 H 4.290174 2.479148 0.000000 24 H 4.946072 4.287956 2.483147 0.000000 25 H 4.286611 4.943926 4.284196 2.458101 0.000000 26 O 2.360560 4.750324 6.063103 5.805013 4.095759 27 H 3.221546 5.639106 6.947707 6.557765 4.655393 28 H 3.423982 5.263771 5.819203 4.875346 2.801333 26 27 28 26 O 0.000000 27 H 0.964183 0.000000 28 H 2.067773 2.200984 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 -0.648025 1.341332 0.843258 2 6 0 0.625318 1.428130 -0.032997 3 6 0 1.636671 0.334478 -0.049633 4 6 0 1.435414 -0.903480 0.575424 5 6 0 2.403905 -1.896550 0.492025 6 6 0 3.586998 -1.664456 -0.203754 7 6 0 3.800226 -0.434229 -0.823860 8 6 0 2.831104 0.554231 -0.750193 9 1 0 2.982958 1.511423 -1.231698 10 1 0 4.720787 -0.251015 -1.364496 11 1 0 4.342061 -2.439359 -0.263169 12 1 0 2.236578 -2.852179 0.973480 13 1 0 0.528573 -1.093761 1.128255 14 8 0 0.765480 2.427678 -0.720584 15 6 0 -1.686081 0.408098 0.237719 16 6 0 -2.040088 0.550901 -1.107318 17 6 0 -3.010242 -0.268221 -1.673391 18 6 0 -3.641068 -1.242090 -0.902825 19 6 0 -3.294052 -1.386601 0.435981 20 6 0 -2.321835 -0.566753 1.004780 21 1 0 -2.056918 -0.681655 2.046882 22 1 0 -3.780857 -2.139659 1.044581 23 1 0 -4.397889 -1.880542 -1.342531 24 1 0 -3.273847 -0.144609 -2.716972 25 1 0 -1.561237 1.308057 -1.717474 26 8 0 -0.361449 0.955167 2.182682 27 1 0 0.011725 1.714390 2.645251 28 1 0 -1.053669 2.357408 0.829819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9080932 0.3495294 0.3232640 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 1012.1721317328 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= 1.06D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998905 -0.046316 -0.005556 -0.003662 Ang= -5.36 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= 13725963. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1125 342. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2117 349. Error on total polarization charges = 0.01760 SCF Done: E(RB3LYP) = -691.368697152 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.000005227 -0.000372671 0.000251278 2 6 -0.000982623 0.000609480 -0.000459876 3 6 0.001149337 -0.000491826 0.000288806 4 6 -0.000758117 0.000030138 0.000185491 5 6 0.000058271 -0.000048688 0.000321014 6 6 0.000112201 0.000033776 -0.000094094 7 6 0.000156084 -0.000023768 0.000033693 8 6 -0.000592642 0.000050435 -0.000165949 9 1 0.000082771 0.000005993 0.000075465 10 1 -0.000068591 0.000007060 0.000005658 11 1 -0.000028889 -0.000018455 -0.000058423 12 1 -0.000002997 -0.000001960 -0.000077656 13 1 0.000002769 0.000081989 -0.000331175 14 8 0.000582441 -0.000146003 0.000125784 15 6 -0.000072477 0.000705564 0.000363739 16 6 0.000031820 0.000162662 -0.000310875 17 6 0.000038808 -0.000188396 -0.000020630 18 6 -0.000013876 0.000049302 -0.000058997 19 6 0.000152656 -0.000046607 -0.000065625 20 6 -0.000027516 -0.000257937 0.000163124 21 1 -0.000043539 0.000045953 -0.000185758 22 1 -0.000029936 -0.000026198 0.000014000 23 1 0.000013032 0.000030787 0.000065207 24 1 -0.000010249 0.000043131 -0.000010988 25 1 -0.000050326 -0.000199401 -0.000021689 26 8 0.000095190 0.000333708 -0.000382293 27 1 0.000178892 -0.000254957 0.000375519 28 1 0.000022280 -0.000113113 -0.000024751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149337 RMS 0.000280352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758388 RMS 0.000170649 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 7 8 DE= -1.50D-04 DEPred=-1.19D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.2000D+00 7.6906D-01 Trust test= 1.26D+00 RLast= 2.56D-01 DXMaxT set to 7.69D-01 ITU= 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00100 0.00579 0.01022 0.01095 0.01647 Eigenvalues --- 0.01890 0.02045 0.02104 0.02140 0.02167 Eigenvalues --- 0.02171 0.02182 0.02187 0.02191 0.02194 Eigenvalues --- 0.02196 0.02198 0.02203 0.02205 0.02210 Eigenvalues --- 0.02224 0.02266 0.03390 0.05833 0.07274 Eigenvalues --- 0.07953 0.15677 0.15796 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16135 0.18658 0.20947 0.21971 Eigenvalues --- 0.21985 0.22018 0.22039 0.22978 0.23568 Eigenvalues --- 0.23781 0.24553 0.25514 0.28058 0.31384 Eigenvalues --- 0.32614 0.34330 0.35042 0.35505 0.35554 Eigenvalues --- 0.35573 0.35588 0.35605 0.35624 0.35653 Eigenvalues --- 0.35716 0.35764 0.39318 0.40398 0.42301 Eigenvalues --- 0.42452 0.42627 0.44087 0.45831 0.46224 Eigenvalues --- 0.46644 0.46840 0.47018 0.47063 0.47224 Eigenvalues --- 0.47917 0.54338 0.95987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.44193226D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.22157 -1.22157 Iteration 1 RMS(Cart)= 0.08337285 RMS(Int)= 0.00146886 Iteration 2 RMS(Cart)= 0.00368101 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00002000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 -0.00016 -0.00521 0.00403 -0.00118 2.92439 R2 2.87534 0.00026 0.00306 -0.00021 0.00284 2.87818 R3 2.68933 -0.00000 -0.00457 0.00099 -0.00358 2.68575 R4 2.06762 -0.00003 -0.00005 -0.00033 -0.00038 2.06724 R5 2.81511 0.00027 0.00174 0.00070 0.00244 2.81756 R6 2.30788 -0.00045 -0.00126 0.00019 -0.00107 2.30681 R7 2.64814 -0.00063 -0.00218 0.00017 -0.00201 2.64613 R8 2.64949 -0.00011 0.00019 -0.00023 -0.00004 2.64945 R9 2.62605 0.00012 0.00024 0.00040 0.00065 2.62670 R10 2.03897 0.00032 0.00072 -0.00000 0.00071 2.03969 R11 2.63051 -0.00009 0.00050 -0.00075 -0.00025 2.63026 R12 2.04669 0.00003 0.00001 0.00011 0.00012 2.04681 R13 2.63443 0.00011 0.00013 0.00018 0.00031 2.63473 R14 2.04765 -0.00005 -0.00001 -0.00017 -0.00018 2.04748 R15 2.61962 0.00014 -0.00016 0.00038 0.00022 2.61984 R16 2.04692 0.00001 -0.00007 0.00008 0.00002 2.04694 R17 2.04503 -0.00003 0.00063 -0.00057 0.00006 2.04509 R18 2.64213 -0.00022 0.00020 -0.00032 -0.00011 2.64202 R19 2.63405 0.00013 -0.00075 0.00035 -0.00039 2.63366 R20 2.62706 -0.00003 -0.00121 0.00049 -0.00072 2.62634 R21 2.04831 -0.00004 0.00053 -0.00070 -0.00018 2.04813 R22 2.63217 0.00000 0.00181 -0.00098 0.00082 2.63300 R23 2.04739 0.00004 -0.00016 0.00028 0.00013 2.04752 R24 2.62781 0.00004 -0.00081 0.00047 -0.00034 2.62747 R25 2.04732 -0.00001 0.00007 -0.00007 0.00000 2.04732 R26 2.63269 0.00005 0.00070 -0.00003 0.00068 2.63336 R27 2.04795 -0.00002 -0.00005 -0.00006 -0.00010 2.04785 R28 2.04349 -0.00001 0.00032 -0.00026 0.00006 2.04355 R29 1.82204 0.00012 -0.00090 0.00063 -0.00027 1.82177 A1 1.95009 0.00031 -0.01352 0.00100 -0.01254 1.93755 A2 1.96308 -0.00024 0.00767 0.00128 0.00890 1.97198 A3 1.81926 0.00000 -0.00862 0.00761 -0.00108 1.81818 A4 1.92358 -0.00023 -0.00308 0.00078 -0.00228 1.92131 A5 1.88784 0.00001 0.00423 -0.00141 0.00274 1.89058 A6 1.91581 0.00017 0.01388 -0.00941 0.00445 1.92025 A7 2.12181 -0.00059 0.00368 -0.00281 0.00087 2.12268 A8 2.04760 0.00076 -0.00472 0.00604 0.00132 2.04892 A9 2.11374 -0.00017 0.00108 -0.00324 -0.00217 2.11157 A10 2.14846 -0.00035 0.00270 -0.00052 0.00215 2.15061 A11 2.05882 -0.00003 -0.00390 0.00049 -0.00344 2.05538 A12 2.07566 0.00038 0.00098 0.00024 0.00120 2.07686 A13 2.09953 -0.00010 -0.00124 0.00032 -0.00093 2.09861 A14 2.10022 0.00001 0.00043 0.00056 0.00098 2.10120 A15 2.08343 0.00009 0.00084 -0.00088 -0.00006 2.08337 A16 2.09807 0.00001 0.00141 -0.00066 0.00075 2.09882 A17 2.09000 -0.00007 -0.00203 0.00074 -0.00130 2.08870 A18 2.09511 0.00007 0.00062 -0.00008 0.00055 2.09565 A19 2.09378 -0.00002 -0.00106 0.00054 -0.00053 2.09325 A20 2.09488 -0.00003 0.00079 -0.00070 0.00009 2.09497 A21 2.09453 0.00005 0.00028 0.00016 0.00044 2.09497 A22 2.09287 -0.00002 -0.00020 0.00016 -0.00006 2.09281 A23 2.09586 0.00008 0.00073 -0.00000 0.00073 2.09659 A24 2.09446 -0.00006 -0.00052 -0.00015 -0.00068 2.09378 A25 2.10641 -0.00024 0.00010 -0.00059 -0.00049 2.10592 A26 2.07202 0.00022 0.00077 0.00035 0.00112 2.07314 A27 2.10476 0.00002 -0.00087 0.00024 -0.00063 2.10412 A28 2.08627 0.00048 -0.00109 0.00094 -0.00021 2.08606 A29 2.11896 -0.00048 -0.00017 -0.00019 -0.00041 2.11854 A30 2.07756 -0.00000 0.00178 -0.00091 0.00085 2.07840 A31 2.10394 0.00000 -0.00235 0.00132 -0.00102 2.10292 A32 2.09558 -0.00020 -0.00200 -0.00134 -0.00335 2.09223 A33 2.08366 0.00020 0.00434 0.00003 0.00437 2.08803 A34 2.09758 0.00008 0.00162 -0.00078 0.00083 2.09841 A35 2.08838 -0.00003 -0.00141 0.00106 -0.00034 2.08804 A36 2.09722 -0.00005 -0.00021 -0.00028 -0.00049 2.09673 A37 2.08548 -0.00003 -0.00024 0.00006 -0.00018 2.08530 A38 2.09887 -0.00004 0.00043 -0.00069 -0.00026 2.09862 A39 2.09883 0.00007 -0.00019 0.00063 0.00044 2.09927 A40 2.10142 -0.00007 -0.00087 0.00041 -0.00045 2.10097 A41 2.09531 0.00007 0.00102 -0.00027 0.00074 2.09605 A42 2.08646 0.00000 -0.00015 -0.00014 -0.00029 2.08617 A43 2.10039 0.00003 0.00009 -0.00011 -0.00003 2.10036 A44 2.08621 0.00011 0.00135 0.00016 0.00148 2.08769 A45 2.09658 -0.00014 -0.00141 -0.00003 -0.00147 2.09510 A46 1.89210 0.00027 -0.00171 0.00430 0.00259 1.89469 D1 -1.33433 -0.00018 -0.07789 -0.00999 -0.08782 -1.42215 D2 1.79848 0.00001 -0.07453 -0.01079 -0.08526 1.71322 D3 0.83986 -0.00042 -0.08658 -0.00720 -0.09379 0.74607 D4 -2.31053 -0.00023 -0.08321 -0.00800 -0.09122 -2.40175 D5 2.91424 -0.00034 -0.07123 -0.01317 -0.08445 2.82979 D6 -0.23614 -0.00015 -0.06786 -0.01397 -0.08188 -0.31803 D7 -0.86460 -0.00021 -0.05819 0.00053 -0.05763 -0.92223 D8 2.30787 -0.00019 -0.07446 0.00646 -0.06796 2.23991 D9 -3.06066 0.00005 -0.05578 -0.00248 -0.05830 -3.11896 D10 0.11181 0.00006 -0.07205 0.00345 -0.06862 0.04319 D11 1.12800 -0.00003 -0.07344 0.00940 -0.06406 1.06394 D12 -1.98272 -0.00002 -0.08970 0.01533 -0.07438 -2.05710 D13 1.32696 -0.00029 0.01904 -0.02417 -0.00506 1.32190 D14 -2.76753 -0.00023 0.00463 -0.02130 -0.01668 -2.78421 D15 -0.68997 -0.00026 0.01650 -0.02839 -0.01195 -0.70192 D16 0.14736 0.00005 0.09270 -0.00498 0.08771 0.23507 D17 -3.01825 0.00015 0.07807 0.00574 0.08381 -2.93444 D18 -2.98511 -0.00015 0.08924 -0.00420 0.08504 -2.90007 D19 0.13246 -0.00005 0.07461 0.00652 0.08114 0.21360 D20 3.11051 0.00007 -0.01029 0.00556 -0.00476 3.10575 D21 -0.03414 0.00010 -0.00417 0.00578 0.00159 -0.03255 D22 -0.00684 -0.00003 0.00450 -0.00526 -0.00075 -0.00759 D23 3.13169 0.00001 0.01063 -0.00504 0.00560 3.13729 D24 -3.12011 -0.00005 0.00374 -0.00314 0.00058 -3.11953 D25 0.02288 -0.00006 0.00957 -0.00667 0.00289 0.02577 D26 -0.00151 0.00003 -0.01024 0.00711 -0.00314 -0.00464 D27 3.14149 0.00002 -0.00442 0.00358 -0.00083 3.14066 D28 0.00982 0.00000 0.00306 0.00061 0.00367 0.01349 D29 -3.13518 0.00001 0.00348 0.00031 0.00379 -3.13139 D30 -3.12874 -0.00003 -0.00300 0.00039 -0.00261 -3.13136 D31 0.00944 -0.00003 -0.00258 0.00009 -0.00249 0.00694 D32 -0.00440 0.00001 -0.00504 0.00231 -0.00272 -0.00712 D33 3.13684 -0.00001 -0.00156 -0.00119 -0.00276 3.13408 D34 3.14062 0.00001 -0.00545 0.00261 -0.00284 3.13777 D35 -0.00133 -0.00002 -0.00198 -0.00089 -0.00287 -0.00421 D36 -0.00394 -0.00001 -0.00067 -0.00049 -0.00116 -0.00509 D37 3.13995 -0.00002 -0.00166 -0.00045 -0.00212 3.13783 D38 3.13801 0.00002 -0.00414 0.00302 -0.00113 3.13689 D39 -0.00129 0.00000 -0.00514 0.00305 -0.00209 -0.00337 D40 0.00688 -0.00002 0.00838 -0.00427 0.00410 0.01099 D41 -3.13614 -0.00000 0.00244 -0.00068 0.00175 -3.13438 D42 -3.13700 -0.00000 0.00938 -0.00431 0.00507 -3.13194 D43 0.00316 0.00001 0.00344 -0.00072 0.00272 0.00588 D44 -3.11332 -0.00005 -0.01152 -0.00106 -0.01258 -3.12590 D45 0.02284 -0.00003 -0.01545 0.00296 -0.01249 0.01035 D46 -0.00187 -0.00007 0.00432 -0.00684 -0.00252 -0.00439 D47 3.13429 -0.00005 0.00038 -0.00281 -0.00242 3.13187 D48 3.11249 0.00007 0.00873 0.00325 0.01199 3.12449 D49 -0.02671 0.00009 0.02102 -0.00259 0.01844 -0.00827 D50 0.00163 0.00008 -0.00738 0.00912 0.00173 0.00336 D51 -3.13757 0.00010 0.00490 0.00328 0.00818 -3.12939 D52 0.00028 0.00002 -0.00110 0.00189 0.00079 0.00107 D53 3.14091 0.00002 -0.00145 0.00166 0.00021 3.14112 D54 -3.13591 -0.00000 0.00281 -0.00210 0.00072 -3.13519 D55 0.00472 -0.00000 0.00247 -0.00234 0.00014 0.00485 D56 0.00155 0.00003 0.00090 0.00084 0.00174 0.00329 D57 3.14069 0.00002 0.00311 -0.00135 0.00177 -3.14073 D58 -3.13907 0.00003 0.00125 0.00107 0.00232 -3.13675 D59 0.00007 0.00002 0.00346 -0.00111 0.00235 0.00242 D60 -0.00179 -0.00002 -0.00399 0.00146 -0.00253 -0.00432 D61 3.13888 -0.00004 -0.00161 -0.00131 -0.00292 3.13596 D62 -3.14093 -0.00002 -0.00621 0.00365 -0.00255 3.13971 D63 -0.00026 -0.00003 -0.00383 0.00087 -0.00295 -0.00321 D64 0.00019 -0.00003 0.00731 -0.00652 0.00079 0.00098 D65 3.13938 -0.00005 -0.00506 -0.00064 -0.00568 3.13369 D66 -3.14048 -0.00002 0.00494 -0.00376 0.00118 -3.13930 D67 -0.00130 -0.00004 -0.00743 0.00212 -0.00529 -0.00659 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.300211 0.001800 NO RMS Displacement 0.082711 0.001200 NO Predicted change in Energy=-7.862763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158154 0.232023 0.162189 2 6 0 0.322863 0.495497 1.678196 3 6 0 1.527041 0.032729 2.425753 4 6 0 2.695500 -0.414445 1.796864 5 6 0 3.797821 -0.792081 2.554724 6 6 0 3.743006 -0.743848 3.944682 7 6 0 2.581504 -0.307209 4.580423 8 6 0 1.485868 0.083684 3.826249 9 1 0 0.581396 0.430662 4.308668 10 1 0 2.534239 -0.271747 5.662002 11 1 0 4.601975 -1.045663 4.532053 12 1 0 4.700228 -1.127557 2.058461 13 1 0 2.750439 -0.466482 0.720165 14 8 0 -0.571170 1.105612 2.242641 15 6 0 0.928965 1.258544 -0.657473 16 6 0 0.723352 2.621578 -0.423952 17 6 0 1.402081 3.575533 -1.172840 18 6 0 2.295310 3.181589 -2.166972 19 6 0 2.498997 1.827157 -2.406194 20 6 0 1.820318 0.869127 -1.655556 21 1 0 1.977339 -0.182788 -1.851127 22 1 0 3.187482 1.509635 -3.180481 23 1 0 2.825104 3.925063 -2.750329 24 1 0 1.231892 4.628159 -0.980521 25 1 0 0.026261 2.938801 0.342929 26 8 0 0.541288 -1.082891 -0.217452 27 1 0 -0.152509 -1.694912 0.053555 28 1 0 -0.910448 0.378261 -0.020570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547522 0.000000 3 C 2.652790 1.490986 0.000000 4 C 3.086780 2.543911 1.400272 0.000000 5 C 4.474392 3.808082 2.419377 1.389990 0.000000 6 C 5.301957 4.286061 2.796555 2.412239 1.391875 7 C 5.067957 3.764136 2.422819 2.787956 2.412050 8 C 3.900021 2.477156 1.402028 2.414487 2.780084 9 H 4.172755 2.643941 2.144286 3.390103 3.862228 10 H 6.012280 4.620558 3.403008 3.871132 3.394490 11 H 6.362054 5.369401 3.880032 3.393278 2.149603 12 H 5.106343 4.684040 3.398570 2.143804 1.083125 13 H 2.742114 2.781430 2.157532 1.079355 2.137435 14 O 2.371362 1.220711 2.363704 3.630486 4.773543 15 C 1.523069 2.530800 3.371438 3.455909 4.770074 16 C 2.524477 3.016560 3.933048 4.247214 5.475211 17 C 3.809031 4.333559 5.051430 5.139260 6.221765 18 C 4.323466 5.088315 5.621269 5.366899 6.351535 19 C 3.823688 4.815716 5.245225 4.767504 5.758304 20 C 2.544186 3.673672 4.176440 3.785856 4.939290 21 H 2.744985 3.956448 4.305917 3.725220 4.805926 22 H 4.688556 5.730729 6.030603 5.358926 6.209910 23 H 5.406840 6.134734 6.605077 6.286898 7.165278 24 H 4.667409 4.997400 5.727808 5.940023 6.961390 25 H 2.716010 2.800115 3.877596 4.525817 5.747711 26 O 1.421238 2.476388 3.033620 3.024057 4.286553 27 H 1.954838 2.768272 3.381266 3.576295 4.761939 28 H 1.093937 2.102524 3.470626 4.115132 5.492689 6 7 8 9 10 6 C 0.000000 7 C 1.394241 0.000000 8 C 2.406971 1.386360 0.000000 9 H 3.392305 2.149124 1.082215 0.000000 10 H 2.152484 1.083192 2.143689 2.477597 0.000000 11 H 1.083477 2.151734 3.388762 4.288880 2.480174 12 H 2.149730 3.394445 3.863197 4.945326 4.290621 13 H 3.385208 3.867234 3.398468 4.288003 4.950396 14 O 4.992951 4.171407 2.789902 2.460169 4.820032 15 C 5.753976 5.711219 4.668426 5.046657 6.697347 16 C 6.287238 6.088866 5.008647 5.217082 6.977784 17 C 7.094084 7.040366 6.098436 6.372649 7.924545 18 C 7.406564 7.601378 6.794918 7.241478 8.560108 19 C 6.963567 7.305830 6.550533 7.121570 8.336812 20 C 6.136863 6.391447 5.547879 6.107302 7.440291 21 H 6.084717 6.461063 5.704836 6.345711 7.534266 22 H 7.493647 7.993733 7.350041 8.002700 9.043758 23 H 8.213675 8.468258 7.733119 8.189902 9.405590 24 H 7.708553 7.556680 6.619804 6.783631 8.356333 25 H 6.352065 5.917956 4.734518 4.725042 6.700008 26 O 5.262064 5.271031 4.313311 4.772653 6.260814 27 H 5.587525 5.467457 4.481172 4.812761 6.379553 28 H 6.215866 5.816591 4.541709 4.579372 6.676826 11 12 13 14 15 11 H 0.000000 12 H 2.476896 0.000000 13 H 4.277163 2.455551 0.000000 14 O 6.052340 5.727879 3.977751 0.000000 15 C 6.762510 5.224193 2.862057 3.268708 0.000000 16 C 7.283841 6.002826 3.867066 3.329363 1.398095 17 C 8.008781 6.590761 4.662556 4.654002 2.420305 18 C 8.250290 6.496664 4.674518 5.654297 2.800640 19 C 7.798390 5.788687 3.885631 5.617671 2.417922 20 C 7.049151 5.106324 2.879761 4.579419 1.393673 21 H 6.955448 4.857118 2.699947 4.991374 2.145073 22 H 8.247030 6.057202 4.394438 6.610670 3.395514 23 H 8.994357 7.222847 5.597818 6.664363 3.884033 24 H 8.598732 7.375163 5.581549 5.103738 3.398592 25 H 7.373050 6.428396 4.377146 2.706735 2.153820 26 O 6.248869 4.741155 2.477788 3.475510 2.413759 27 H 6.563809 5.281155 3.221881 3.579150 3.224601 28 H 7.289769 6.170052 3.829409 2.401307 2.136349 16 17 18 19 20 16 C 0.000000 17 C 1.389797 0.000000 18 C 2.413044 1.393323 0.000000 19 C 2.777283 2.404414 1.390396 0.000000 20 C 2.406504 2.780750 2.415500 1.393516 0.000000 21 H 3.387296 3.862120 3.394096 2.149443 1.081401 22 H 3.860934 3.389133 2.149094 1.083676 2.145877 23 H 3.395359 2.153053 1.083394 2.150810 3.398068 24 H 2.143537 1.083500 2.151996 3.388762 3.864225 25 H 1.083823 2.143796 3.392216 3.861069 3.390594 26 O 3.714684 4.832664 5.006296 4.134198 2.741246 27 H 4.430263 5.630132 5.890910 5.048349 3.658880 28 H 2.804370 4.110726 4.768917 4.406225 3.220437 21 22 23 24 25 21 H 0.000000 22 H 2.468992 0.000000 23 H 4.289721 2.480049 0.000000 24 H 4.945589 4.288280 2.482919 0.000000 25 H 4.285429 4.944720 4.286546 2.461503 0.000000 26 O 2.354001 4.743740 6.058950 5.803042 4.093078 27 H 3.232737 5.646561 6.950688 6.554930 4.646181 28 H 3.464828 5.296988 5.829729 4.855179 2.750622 26 27 28 26 O 0.000000 27 H 0.964038 0.000000 28 H 2.069122 2.208622 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 -0.638196 1.206168 0.992218 2 6 0 0.597352 1.389530 0.078641 3 6 0 1.647077 0.337043 -0.037073 4 6 0 1.476438 -0.971453 0.431419 5 6 0 2.480985 -1.915464 0.253092 6 6 0 3.670399 -1.563106 -0.378139 7 6 0 3.852900 -0.260810 -0.841418 8 6 0 2.846576 0.678584 -0.677566 9 1 0 2.974435 1.690592 -1.039065 10 1 0 4.778667 0.017691 -1.329985 11 1 0 4.453817 -2.300020 -0.509038 12 1 0 2.335432 -2.927439 0.610697 13 1 0 0.563659 -1.257775 0.931280 14 8 0 0.679110 2.430777 -0.553225 15 6 0 -1.706966 0.367544 0.303610 16 6 0 -2.153222 0.731228 -0.970462 17 6 0 -3.140902 -0.008788 -1.609524 18 6 0 -3.698142 -1.122365 -0.984401 19 6 0 -3.261095 -1.484665 0.284822 20 6 0 -2.270018 -0.744666 0.926736 21 1 0 -1.939347 -1.026979 1.916880 22 1 0 -3.691338 -2.345854 0.782413 23 1 0 -4.467515 -1.699841 -1.482727 24 1 0 -3.476755 0.285714 -2.596662 25 1 0 -1.730650 1.599199 -1.463140 26 8 0 -0.315025 0.642657 2.256311 27 1 0 0.095516 1.324519 2.800269 28 1 0 -1.027723 2.220048 1.122660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9358061 0.3427886 0.3179245 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 1011.1159484801 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= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998122 -0.060649 -0.006603 -0.005610 Ang= -7.02 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= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1277 1206. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-10 for 2042 2040. Iteration 2 A*A^-1 deviation from unit magnitude is 1.78D-15 for 504. Iteration 2 A*A^-1 deviation from orthogonality is 1.75D-15 for 1246 704. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 504. Iteration 2 A^-1*A deviation from orthogonality is 6.74D-16 for 1611 580. Error on total polarization charges = 0.01764 SCF Done: E(RB3LYP) = -691.368753617 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.000411092 0.000182743 0.000316626 2 6 0.000071368 -0.000026727 0.000042829 3 6 -0.000035115 0.000109900 0.000396968 4 6 -0.000122372 -0.000051402 -0.000132774 5 6 0.000131088 0.000000170 0.000028023 6 6 -0.000103524 0.000082926 -0.000086455 7 6 0.000138611 -0.000101098 0.000032313 8 6 -0.000285583 -0.000054105 -0.000106632 9 1 0.000056406 -0.000020398 0.000008078 10 1 0.000030000 0.000044263 0.000003939 11 1 0.000000555 -0.000030524 -0.000013273 12 1 0.000009704 -0.000019116 0.000016885 13 1 -0.000119035 0.000023277 -0.000032956 14 8 -0.000049693 -0.000130989 0.000029267 15 6 -0.000156405 0.000246623 0.000499139 16 6 -0.000005575 -0.000174119 -0.000291361 17 6 0.000126873 0.000147384 -0.000126411 18 6 -0.000122704 0.000060223 0.000178698 19 6 -0.000011768 -0.000133980 0.000079545 20 6 -0.000035502 -0.000120857 -0.000353954 21 1 0.000062830 0.000053651 0.000019695 22 1 0.000010020 -0.000001400 -0.000002012 23 1 -0.000052784 0.000026654 0.000004144 24 1 -0.000004461 0.000033017 -0.000041606 25 1 0.000180030 0.000040190 -0.000039727 26 8 -0.000125588 0.000080507 -0.000589589 27 1 0.000040401 -0.000183004 0.000484043 28 1 -0.000038868 -0.000083807 -0.000323445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589589 RMS 0.000163730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626089 RMS 0.000137816 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 7 8 9 DE= -5.65D-05 DEPred=-7.86D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.2934D+00 9.5899D-01 Trust test= 7.18D-01 RLast= 3.20D-01 DXMaxT set to 9.59D-01 ITU= 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00569 0.00881 0.01130 0.01656 Eigenvalues --- 0.01883 0.02075 0.02130 0.02139 0.02167 Eigenvalues --- 0.02170 0.02182 0.02189 0.02192 0.02194 Eigenvalues --- 0.02197 0.02199 0.02204 0.02206 0.02210 Eigenvalues --- 0.02224 0.02264 0.03346 0.05918 0.07354 Eigenvalues --- 0.08090 0.15610 0.15823 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16023 0.16129 0.18454 0.20736 0.21974 Eigenvalues --- 0.21992 0.22023 0.22134 0.22937 0.23577 Eigenvalues --- 0.23782 0.24485 0.25502 0.28370 0.31263 Eigenvalues --- 0.32698 0.34338 0.35154 0.35511 0.35554 Eigenvalues --- 0.35573 0.35591 0.35605 0.35624 0.35652 Eigenvalues --- 0.35717 0.35781 0.39399 0.40403 0.42286 Eigenvalues --- 0.42454 0.42627 0.43895 0.45808 0.46213 Eigenvalues --- 0.46648 0.46841 0.47002 0.47070 0.47262 Eigenvalues --- 0.47932 0.54382 0.95952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.56495529D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79228 0.40071 -0.19299 Iteration 1 RMS(Cart)= 0.00708710 RMS(Int)= 0.00003623 Iteration 2 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92439 0.00013 -0.00058 -0.00024 -0.00082 2.92357 R2 2.87818 0.00016 -0.00011 0.00025 0.00015 2.87833 R3 2.68575 0.00010 0.00002 0.00046 0.00048 2.68623 R4 2.06724 0.00008 0.00007 0.00020 0.00027 2.06751 R5 2.81756 -0.00019 -0.00023 0.00065 0.00042 2.81798 R6 2.30681 -0.00002 0.00002 -0.00043 -0.00041 2.30640 R7 2.64613 -0.00009 0.00007 -0.00076 -0.00069 2.64544 R8 2.64945 -0.00010 0.00004 -0.00023 -0.00019 2.64926 R9 2.62670 0.00002 -0.00010 0.00025 0.00015 2.62685 R10 2.03969 0.00003 -0.00004 0.00037 0.00034 2.04002 R11 2.63026 -0.00005 0.00013 -0.00017 -0.00004 2.63022 R12 2.04681 0.00001 -0.00002 0.00005 0.00003 2.04684 R13 2.63473 0.00001 -0.00004 0.00010 0.00006 2.63479 R14 2.04748 0.00000 0.00004 -0.00005 -0.00002 2.04746 R15 2.61984 0.00014 -0.00007 0.00034 0.00027 2.62011 R16 2.04694 0.00000 -0.00001 0.00001 0.00000 2.04694 R17 2.04509 -0.00005 0.00009 -0.00009 -0.00000 2.04509 R18 2.64202 -0.00001 0.00005 -0.00039 -0.00033 2.64168 R19 2.63366 0.00024 -0.00004 0.00057 0.00053 2.63419 R20 2.62634 0.00010 -0.00004 0.00010 0.00006 2.62640 R21 2.04813 -0.00013 0.00012 -0.00023 -0.00011 2.04802 R22 2.63300 -0.00024 0.00011 -0.00030 -0.00019 2.63281 R23 2.04752 0.00003 -0.00005 0.00008 0.00002 2.04754 R24 2.62747 0.00007 -0.00006 0.00018 0.00012 2.62759 R25 2.04732 -0.00001 0.00001 -0.00001 -0.00000 2.04731 R26 2.63336 -0.00008 -0.00003 -0.00012 -0.00015 2.63321 R27 2.04785 0.00001 0.00001 -0.00001 -0.00000 2.04785 R28 2.04355 -0.00005 0.00004 -0.00006 -0.00002 2.04353 R29 1.82177 0.00022 -0.00009 0.00038 0.00029 1.82206 A1 1.93755 0.00063 0.00047 0.00282 0.00328 1.94084 A2 1.97198 -0.00029 -0.00064 -0.00120 -0.00184 1.97014 A3 1.81818 0.00000 -0.00114 0.00109 -0.00006 1.81812 A4 1.92131 -0.00016 -0.00001 -0.00187 -0.00188 1.91943 A5 1.89058 -0.00017 0.00010 0.00032 0.00040 1.89098 A6 1.92025 -0.00001 0.00127 -0.00098 0.00029 1.92055 A7 2.12268 -0.00028 0.00040 -0.00114 -0.00074 2.12194 A8 2.04892 0.00015 -0.00102 0.00144 0.00042 2.04934 A9 2.11157 0.00013 0.00062 -0.00028 0.00034 2.11191 A10 2.15061 -0.00059 -0.00002 -0.00116 -0.00118 2.14943 A11 2.05538 0.00041 0.00010 0.00017 0.00026 2.05564 A12 2.07686 0.00018 -0.00009 0.00104 0.00094 2.07780 A13 2.09861 0.00000 -0.00000 -0.00036 -0.00037 2.09824 A14 2.10120 -0.00012 -0.00014 -0.00052 -0.00066 2.10054 A15 2.08337 0.00012 0.00014 0.00088 0.00102 2.08439 A16 2.09882 -0.00011 0.00007 -0.00014 -0.00007 2.09875 A17 2.08870 0.00008 -0.00005 -0.00011 -0.00017 2.08854 A18 2.09565 0.00003 -0.00002 0.00025 0.00024 2.09589 A19 2.09325 0.00009 -0.00006 0.00018 0.00012 2.09337 A20 2.09497 -0.00006 0.00011 -0.00021 -0.00011 2.09486 A21 2.09497 -0.00003 -0.00005 0.00003 -0.00002 2.09495 A22 2.09281 0.00001 -0.00002 0.00010 0.00008 2.09289 A23 2.09659 -0.00002 -0.00004 0.00014 0.00010 2.09669 A24 2.09378 0.00001 0.00006 -0.00024 -0.00018 2.09360 A25 2.10592 -0.00018 0.00012 -0.00082 -0.00070 2.10522 A26 2.07314 0.00012 -0.00011 0.00094 0.00083 2.07397 A27 2.10412 0.00006 -0.00000 -0.00012 -0.00013 2.10400 A28 2.08606 0.00053 -0.00013 0.00253 0.00239 2.08845 A29 2.11854 -0.00034 0.00006 -0.00227 -0.00222 2.11632 A30 2.07840 -0.00019 0.00010 -0.00032 -0.00022 2.07818 A31 2.10292 0.00016 -0.00016 0.00027 0.00011 2.10302 A32 2.09223 0.00001 0.00038 -0.00043 -0.00006 2.09217 A33 2.08803 -0.00016 -0.00022 0.00017 -0.00005 2.08798 A34 2.09841 -0.00006 0.00008 -0.00001 0.00007 2.09848 A35 2.08804 0.00007 -0.00015 0.00012 -0.00003 2.08801 A36 2.09673 -0.00001 0.00007 -0.00011 -0.00004 2.09669 A37 2.08530 0.00004 0.00000 0.00003 0.00003 2.08533 A38 2.09862 -0.00007 0.00012 -0.00033 -0.00021 2.09841 A39 2.09927 0.00003 -0.00012 0.00029 0.00017 2.09944 A40 2.10097 0.00004 -0.00004 -0.00010 -0.00015 2.10082 A41 2.09605 -0.00002 0.00001 0.00016 0.00017 2.09622 A42 2.08617 -0.00002 0.00004 -0.00006 -0.00002 2.08614 A43 2.10036 0.00001 0.00002 0.00014 0.00016 2.10052 A44 2.08769 0.00003 -0.00009 0.00055 0.00045 2.08814 A45 2.09510 -0.00005 0.00008 -0.00068 -0.00061 2.09449 A46 1.89469 -0.00004 -0.00081 0.00042 -0.00039 1.89430 D1 -1.42215 -0.00007 0.00594 -0.00285 0.00310 -1.41905 D2 1.71322 0.00006 0.00594 0.00147 0.00742 1.72064 D3 0.74607 -0.00000 0.00580 -0.00404 0.00177 0.74783 D4 -2.40175 0.00012 0.00580 0.00028 0.00609 -2.39566 D5 2.82979 -0.00017 0.00629 -0.00516 0.00111 2.83090 D6 -0.31803 -0.00004 0.00629 -0.00084 0.00543 -0.31260 D7 -0.92223 -0.00013 0.00278 0.00177 0.00456 -0.91768 D8 2.23991 -0.00003 0.00235 0.00498 0.00734 2.24725 D9 -3.11896 -0.00010 0.00330 0.00265 0.00594 -3.11302 D10 0.04319 -0.00000 0.00287 0.00585 0.00872 0.05191 D11 1.06394 0.00011 0.00170 0.00476 0.00646 1.07040 D12 -2.05710 0.00021 0.00128 0.00796 0.00924 -2.04786 D13 1.32190 -0.00049 0.00406 -0.02830 -0.02423 1.29767 D14 -2.78421 -0.00000 0.00420 -0.02691 -0.02272 -2.80692 D15 -0.70192 -0.00031 0.00509 -0.02829 -0.02322 -0.72514 D16 0.23507 0.00003 -0.00357 0.00133 -0.00224 0.23283 D17 -2.93444 0.00009 -0.00508 0.00346 -0.00162 -2.93606 D18 -2.90007 -0.00010 -0.00357 -0.00315 -0.00672 -2.90679 D19 0.21360 -0.00004 -0.00507 -0.00103 -0.00609 0.20751 D20 3.10575 0.00002 -0.00064 0.00184 0.00120 3.10695 D21 -0.03255 0.00002 -0.00099 0.00242 0.00142 -0.03113 D22 -0.00759 -0.00004 0.00087 -0.00029 0.00058 -0.00702 D23 3.13729 -0.00004 0.00052 0.00028 0.00080 3.13809 D24 -3.11953 0.00000 0.00047 -0.00135 -0.00088 -3.12041 D25 0.02577 -0.00002 0.00091 -0.00191 -0.00100 0.02477 D26 -0.00464 0.00005 -0.00097 0.00065 -0.00032 -0.00496 D27 3.14066 0.00002 -0.00053 0.00009 -0.00043 3.14023 D28 0.01349 0.00002 -0.00028 -0.00009 -0.00037 0.01312 D29 -3.13139 0.00000 -0.00024 -0.00028 -0.00052 -3.13191 D30 -3.13136 0.00001 0.00007 -0.00067 -0.00060 -3.13196 D31 0.00694 -0.00000 0.00011 -0.00085 -0.00074 0.00620 D32 -0.00712 0.00001 -0.00023 0.00013 -0.00010 -0.00722 D33 3.13408 -0.00001 0.00033 -0.00027 0.00005 3.13413 D34 3.13777 0.00002 -0.00027 0.00032 0.00005 3.13782 D35 -0.00421 0.00000 0.00028 -0.00008 0.00020 -0.00401 D36 -0.00509 -0.00001 0.00013 0.00022 0.00035 -0.00474 D37 3.13783 0.00001 0.00018 0.00041 0.00058 3.13841 D38 3.13689 0.00001 -0.00042 0.00062 0.00020 3.13709 D39 -0.00337 0.00003 -0.00038 0.00081 0.00043 -0.00294 D40 0.01099 -0.00002 0.00047 -0.00062 -0.00015 0.01084 D41 -3.13438 0.00001 0.00002 -0.00005 -0.00003 -3.13441 D42 -3.13194 -0.00004 0.00043 -0.00080 -0.00037 -3.13231 D43 0.00588 -0.00001 -0.00002 -0.00023 -0.00026 0.00562 D44 -3.12590 0.00008 0.00079 0.00169 0.00248 -3.12342 D45 0.01035 0.00011 0.00015 0.00261 0.00277 0.01312 D46 -0.00439 -0.00001 0.00120 -0.00147 -0.00026 -0.00465 D47 3.13187 0.00001 0.00056 -0.00054 0.00002 3.13189 D48 3.12449 -0.00005 -0.00111 -0.00111 -0.00222 3.12227 D49 -0.00827 -0.00009 -0.00051 -0.00098 -0.00149 -0.00975 D50 0.00336 0.00003 -0.00153 0.00204 0.00052 0.00388 D51 -3.12939 -0.00000 -0.00093 0.00217 0.00125 -3.12815 D52 0.00107 -0.00000 -0.00034 0.00014 -0.00020 0.00087 D53 3.14112 -0.00001 -0.00027 -0.00008 -0.00035 3.14077 D54 -3.13519 -0.00003 0.00030 -0.00078 -0.00048 -3.13568 D55 0.00485 -0.00004 0.00036 -0.00100 -0.00064 0.00422 D56 0.00329 0.00000 -0.00022 0.00063 0.00041 0.00370 D57 -3.14073 -0.00001 0.00012 0.00036 0.00048 -3.14025 D58 -3.13675 0.00001 -0.00029 0.00085 0.00056 -3.13619 D59 0.00242 -0.00000 0.00006 0.00058 0.00064 0.00305 D60 -0.00432 0.00002 -0.00011 -0.00005 -0.00015 -0.00447 D61 3.13596 0.00000 0.00035 -0.00081 -0.00046 3.13550 D62 3.13971 0.00003 -0.00045 0.00022 -0.00023 3.13948 D63 -0.00321 0.00001 0.00001 -0.00055 -0.00054 -0.00374 D64 0.00098 -0.00004 0.00099 -0.00130 -0.00031 0.00067 D65 3.13369 -0.00000 0.00038 -0.00143 -0.00104 3.13265 D66 -3.13930 -0.00002 0.00054 -0.00054 -0.00001 -3.13931 D67 -0.00659 0.00002 -0.00007 -0.00066 -0.00073 -0.00732 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.031915 0.001800 NO RMS Displacement 0.007093 0.001200 NO Predicted change in Energy=-1.727913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159935 0.233748 0.162404 2 6 0 0.319999 0.493118 1.679172 3 6 0 1.524821 0.032279 2.427327 4 6 0 2.694103 -0.410398 1.797597 5 6 0 3.796809 -0.787909 2.555106 6 6 0 3.741068 -0.743376 3.945131 7 6 0 2.578435 -0.310522 4.581457 8 6 0 1.482141 0.080016 3.827792 9 1 0 0.576888 0.424013 4.310873 10 1 0 2.530661 -0.277440 5.663089 11 1 0 4.600332 -1.045027 4.532137 12 1 0 4.700011 -1.120460 2.058291 13 1 0 2.748880 -0.458627 0.720535 14 8 0 -0.579480 1.093777 2.244637 15 6 0 0.930689 1.261058 -0.656467 16 6 0 0.730019 2.624422 -0.421638 17 6 0 1.407952 3.576821 -1.173283 18 6 0 2.295673 3.180929 -2.171428 19 6 0 2.494451 1.826007 -2.412372 20 6 0 1.816363 0.869656 -1.659211 21 1 0 1.969109 -0.182440 -1.857110 22 1 0 3.178313 1.506828 -3.190068 23 1 0 2.825038 3.923384 -2.756468 24 1 0 1.241269 4.629842 -0.979989 25 1 0 0.037565 2.943296 0.348668 26 8 0 0.547631 -1.080000 -0.217597 27 1 0 -0.135621 -1.696492 0.070105 28 1 0 -0.908761 0.377530 -0.022604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547087 0.000000 3 C 2.652052 1.491210 0.000000 4 C 3.083957 2.542978 1.399908 0.000000 5 C 4.471651 3.807427 2.418877 1.390070 0.000000 6 C 5.299841 4.285698 2.795912 2.412242 1.391855 7 C 5.066893 3.764257 2.422373 2.788051 2.412143 8 C 3.899607 2.477458 1.401928 2.414757 2.780416 9 H 4.173709 2.645113 2.144710 3.390487 3.862560 10 H 6.011588 4.620864 3.402616 3.871230 3.394594 11 H 6.359793 5.369037 3.879379 3.393254 2.149514 12 H 5.102995 4.683148 3.398062 2.143785 1.083138 13 H 2.737431 2.779256 2.156953 1.079532 2.138278 14 O 2.371092 1.220493 2.363945 3.630252 4.773786 15 C 1.523147 2.533354 3.372340 3.453379 4.767296 16 C 2.526147 3.020592 3.932876 4.241787 5.469022 17 C 3.810215 4.339281 5.053892 5.135973 6.217587 18 C 4.323658 5.094579 5.626434 5.367451 6.351788 19 C 3.822921 4.821366 5.251697 4.771290 5.762337 20 C 2.542914 3.677728 4.181625 3.789259 4.942687 21 H 2.743129 3.959953 4.312759 3.732889 4.814014 22 H 4.687259 5.736468 6.038498 5.365353 6.217345 23 H 5.407032 6.141404 6.610824 6.287950 7.166132 24 H 4.669045 5.003235 5.729554 5.935463 6.955552 25 H 2.718698 2.802389 3.873858 4.517062 5.737785 26 O 1.421493 2.474722 3.031120 3.019390 4.281397 27 H 1.954917 2.755191 3.361876 3.556066 4.739700 28 H 1.094081 2.102202 3.470401 4.112735 5.490467 6 7 8 9 10 6 C 0.000000 7 C 1.394271 0.000000 8 C 2.407176 1.386503 0.000000 9 H 3.392434 2.149174 1.082213 0.000000 10 H 2.152572 1.083192 2.143708 2.477449 0.000000 11 H 1.083468 2.151743 3.388944 4.288956 2.480279 12 H 2.149867 3.394621 3.863543 4.945672 4.290843 13 H 3.385785 3.867520 3.398501 4.288022 4.950686 14 O 4.993390 4.171955 2.790048 2.460712 4.820687 15 C 5.752451 5.711460 4.669854 5.049781 6.698036 16 C 6.283084 6.087815 5.009724 5.221294 6.977608 17 C 7.092651 7.042620 6.102778 6.380191 7.927912 18 C 7.409564 7.607341 6.802068 7.250865 8.567100 19 C 6.969478 7.313375 6.558422 7.130544 8.344991 20 C 6.141254 6.396835 5.553596 6.113657 7.445947 21 H 6.092659 6.468603 5.711754 6.352171 7.541735 22 H 7.502745 8.003700 7.359562 8.012741 9.054362 23 H 8.217615 8.475371 7.741274 8.200432 9.413954 24 H 7.705665 7.558100 6.623722 6.791437 8.359093 25 H 6.343661 5.912686 4.731752 4.726174 6.695651 26 O 5.257344 5.267559 4.310930 4.771787 6.257714 27 H 5.563540 5.444199 4.460195 4.794614 6.356432 28 H 6.214520 5.816470 4.542078 4.581303 6.677254 11 12 13 14 15 11 H 0.000000 12 H 2.477002 0.000000 13 H 4.277857 2.456528 0.000000 14 O 6.052899 5.728053 3.976282 0.000000 15 C 6.760616 5.220089 2.856443 3.274904 0.000000 16 C 7.279015 5.994583 3.858179 3.341658 1.397918 17 C 8.006534 6.583705 4.655048 4.668786 2.420255 18 C 8.252754 6.494098 4.670676 5.667833 2.800748 19 C 7.804087 5.790768 3.885793 5.627872 2.418206 20 C 7.053317 5.108405 2.880470 4.585882 1.393954 21 H 6.963467 4.864984 2.707134 4.994833 2.145587 22 H 8.256304 6.063290 4.397754 6.620244 3.395784 23 H 8.997808 7.220651 5.594405 6.678957 3.884139 24 H 8.594823 7.366139 5.572897 5.120263 3.398504 25 H 7.363897 6.416800 4.366073 2.719589 2.153577 26 O 6.243844 4.735353 2.472184 3.472503 2.412445 27 H 6.539372 5.260041 3.205575 3.565276 3.226767 28 H 7.288309 6.167043 3.824885 2.400378 2.136816 16 17 18 19 20 16 C 0.000000 17 C 1.389830 0.000000 18 C 2.413035 1.393224 0.000000 19 C 2.777356 2.404406 1.390460 0.000000 20 C 2.406436 2.780588 2.415385 1.393436 0.000000 21 H 3.387388 3.861938 3.393772 2.148991 1.081389 22 H 3.861005 3.389169 2.149254 1.083676 2.145791 23 H 3.395267 2.152839 1.083392 2.150972 3.398037 24 H 2.143558 1.083512 2.151893 3.388757 3.864075 25 H 1.083764 2.143747 3.392109 3.861084 3.390529 26 O 3.714517 4.831093 5.002861 4.129409 2.736620 27 H 4.434122 5.633512 5.892783 5.048562 3.658673 28 H 2.809511 4.114205 4.769160 4.403513 3.216671 21 22 23 24 25 21 H 0.000000 22 H 2.468315 0.000000 23 H 4.289435 2.480434 0.000000 24 H 4.945417 4.288333 2.482596 0.000000 25 H 4.285621 4.944734 4.286309 2.461436 0.000000 26 O 2.348236 4.737905 6.055270 5.802126 4.094842 27 H 3.230542 5.645542 6.952555 6.559041 4.651368 28 H 3.458484 5.292666 5.829952 4.860182 2.759806 26 27 28 26 O 0.000000 27 H 0.964193 0.000000 28 H 2.069660 2.215380 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 -0.636517 1.207183 0.987539 2 6 0 0.601169 1.391053 0.077702 3 6 0 1.648900 0.336266 -0.038011 4 6 0 1.473441 -0.971629 0.429288 5 6 0 2.476121 -1.918085 0.252800 6 6 0 3.667718 -1.568322 -0.375709 7 6 0 3.854434 -0.266331 -0.838254 8 6 0 2.850171 0.675761 -0.676049 9 1 0 2.981521 1.687499 -1.037048 10 1 0 4.781713 0.009990 -1.325189 11 1 0 4.449570 -2.307135 -0.505192 12 1 0 2.327203 -2.929761 0.609903 13 1 0 0.558115 -1.255063 0.926513 14 8 0 0.689021 2.435657 -0.547348 15 6 0 -1.706341 0.369257 0.299546 16 6 0 -2.150251 0.726657 -0.976927 17 6 0 -3.140982 -0.012916 -1.611837 18 6 0 -3.703529 -1.119976 -0.980147 19 6 0 -3.269109 -1.476120 0.291788 20 6 0 -2.275274 -0.736403 0.929577 21 1 0 -1.947676 -1.013652 1.922156 22 1 0 -3.703712 -2.331964 0.794783 23 1 0 -4.474932 -1.697179 -1.475640 24 1 0 -3.475142 0.277021 -2.600914 25 1 0 -1.723291 1.589297 -1.475027 26 8 0 -0.314438 0.641203 2.251094 27 1 0 0.115504 1.316316 2.788720 28 1 0 -1.025242 2.221375 1.119146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9366766 0.3425795 0.3176326 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 1011.0860004092 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= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000624 0.000087 0.000744 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= 14009763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2136 1391. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1239. Iteration 1 A^-1*A deviation from orthogonality is 5.24D-11 for 2095 2048. Error on total polarization charges = 0.01766 SCF Done: E(RB3LYP) = -691.368776093 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000532285 0.000182911 0.000220949 2 6 0.000238997 -0.000273649 0.000156611 3 6 -0.000445401 0.000372940 0.000253869 4 6 0.000168167 -0.000058024 -0.000158210 5 6 0.000115857 -0.000011638 -0.000090730 6 6 -0.000103541 0.000078782 -0.000085683 7 6 0.000038321 -0.000041498 0.000008502 8 6 -0.000039604 -0.000150578 0.000003772 9 1 0.000039818 -0.000026859 -0.000047617 10 1 0.000046637 0.000026577 0.000006959 11 1 0.000002926 -0.000030520 -0.000003056 12 1 0.000023791 -0.000009593 0.000050230 13 1 -0.000030553 -0.000031054 0.000144580 14 8 -0.000186893 0.000194272 0.000133347 15 6 -0.000044639 -0.000072437 0.000225348 16 6 -0.000078927 -0.000272131 -0.000112118 17 6 0.000124061 0.000170909 -0.000096196 18 6 -0.000090091 0.000065634 0.000146901 19 6 -0.000032873 -0.000064620 0.000123226 20 6 -0.000045733 -0.000012995 -0.000392163 21 1 0.000062546 0.000073982 0.000098592 22 1 0.000016101 0.000011451 0.000001197 23 1 -0.000057425 0.000016314 -0.000019003 24 1 0.000011938 0.000018881 -0.000019868 25 1 0.000107617 0.000077797 -0.000008577 26 8 -0.000440012 0.000025274 -0.000548382 27 1 0.000077424 -0.000160601 0.000370799 28 1 -0.000010795 -0.000099529 -0.000363280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548382 RMS 0.000170528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359634 RMS 0.000094409 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.25D-05 DEPred=-1.73D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.6128D+00 1.4245D-01 Trust test= 1.30D+00 RLast= 4.75D-02 DXMaxT set to 9.59D-01 ITU= 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00130 0.00364 0.00620 0.01086 0.01641 Eigenvalues --- 0.01877 0.02087 0.02106 0.02141 0.02167 Eigenvalues --- 0.02180 0.02183 0.02191 0.02191 0.02194 Eigenvalues --- 0.02197 0.02199 0.02204 0.02206 0.02213 Eigenvalues --- 0.02226 0.02266 0.03551 0.06140 0.07271 Eigenvalues --- 0.08051 0.15742 0.15961 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16016 0.16212 0.18961 0.21715 0.21988 Eigenvalues --- 0.22004 0.22021 0.22095 0.23090 0.23668 Eigenvalues --- 0.23882 0.25344 0.27706 0.29087 0.31904 Eigenvalues --- 0.32751 0.34319 0.35041 0.35554 0.35560 Eigenvalues --- 0.35573 0.35602 0.35619 0.35635 0.35659 Eigenvalues --- 0.35736 0.35862 0.39323 0.40397 0.42352 Eigenvalues --- 0.42415 0.42732 0.44767 0.46156 0.46556 Eigenvalues --- 0.46660 0.46781 0.47018 0.47063 0.47589 Eigenvalues --- 0.48294 0.54285 0.96972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-4.65757882D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.69637 -0.42639 0.12277 Iteration 1 RMS(Cart)= 0.01844528 RMS(Int)= 0.00023952 Iteration 2 RMS(Cart)= 0.00025197 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92357 0.00036 -0.00148 0.00139 -0.00009 2.92348 R2 2.87833 0.00003 0.00085 -0.00059 0.00026 2.87859 R3 2.68623 0.00007 0.00033 -0.00001 0.00032 2.68655 R4 2.06751 0.00006 0.00043 0.00015 0.00058 2.06810 R5 2.81798 -0.00015 0.00141 -0.00123 0.00018 2.81815 R6 2.30640 0.00030 -0.00102 0.00072 -0.00030 2.30609 R7 2.64544 0.00024 -0.00177 0.00139 -0.00038 2.64507 R8 2.64926 -0.00005 -0.00041 0.00006 -0.00035 2.64891 R9 2.62685 -0.00002 0.00048 -0.00031 0.00016 2.62701 R10 2.04002 -0.00014 0.00082 -0.00080 0.00002 2.04004 R11 2.63022 -0.00007 -0.00020 -0.00002 -0.00022 2.63000 R12 2.04684 -0.00000 0.00009 -0.00006 0.00002 2.04686 R13 2.63479 -0.00001 0.00019 -0.00013 0.00006 2.63485 R14 2.04746 0.00001 -0.00009 0.00009 0.00000 2.04746 R15 2.62011 0.00005 0.00062 -0.00021 0.00041 2.62052 R16 2.04694 0.00001 0.00001 -0.00000 0.00001 2.04695 R17 2.04509 -0.00006 -0.00005 -0.00012 -0.00017 2.04491 R18 2.64168 -0.00001 -0.00072 0.00011 -0.00061 2.64107 R19 2.63419 0.00013 0.00102 -0.00001 0.00100 2.63520 R20 2.62640 0.00011 0.00003 0.00018 0.00021 2.62661 R21 2.04802 -0.00005 -0.00033 0.00023 -0.00010 2.04792 R22 2.63281 -0.00022 -0.00031 -0.00028 -0.00058 2.63223 R23 2.04754 0.00001 0.00010 -0.00006 0.00004 2.04758 R24 2.62759 0.00006 0.00022 0.00002 0.00024 2.62783 R25 2.04731 -0.00001 -0.00001 0.00000 -0.00001 2.04731 R26 2.63321 -0.00004 -0.00017 -0.00002 -0.00019 2.63302 R27 2.04785 0.00001 -0.00003 0.00004 0.00002 2.04787 R28 2.04353 -0.00008 -0.00006 -0.00028 -0.00034 2.04319 R29 1.82206 0.00016 0.00059 0.00004 0.00063 1.82269 A1 1.94084 0.00010 0.00412 -0.00061 0.00351 1.94435 A2 1.97014 0.00004 -0.00175 0.00254 0.00079 1.97093 A3 1.81812 0.00008 0.00042 -0.00079 -0.00037 1.81776 A4 1.91943 0.00011 -0.00414 0.00349 -0.00065 1.91877 A5 1.89098 -0.00015 0.00120 -0.00292 -0.00171 1.88927 A6 1.92055 -0.00021 0.00054 -0.00228 -0.00174 1.91881 A7 2.12194 0.00003 -0.00159 0.00058 -0.00102 2.12092 A8 2.04934 -0.00000 0.00171 -0.00130 0.00040 2.04975 A9 2.11191 -0.00002 -0.00009 0.00071 0.00061 2.11252 A10 2.14943 -0.00022 -0.00199 -0.00049 -0.00248 2.14695 A11 2.05564 0.00028 -0.00014 0.00157 0.00143 2.05707 A12 2.07780 -0.00005 0.00215 -0.00109 0.00106 2.07886 A13 2.09824 0.00007 -0.00089 0.00081 -0.00008 2.09817 A14 2.10054 -0.00005 -0.00106 0.00014 -0.00092 2.09962 A15 2.08439 -0.00003 0.00194 -0.00095 0.00099 2.08539 A16 2.09875 -0.00010 -0.00006 -0.00057 -0.00063 2.09812 A17 2.08854 0.00011 -0.00052 0.00090 0.00038 2.08891 A18 2.09589 -0.00001 0.00058 -0.00033 0.00025 2.09614 A19 2.09337 0.00009 0.00019 0.00033 0.00052 2.09389 A20 2.09486 -0.00006 -0.00026 -0.00010 -0.00037 2.09450 A21 2.09495 -0.00004 0.00007 -0.00023 -0.00015 2.09480 A22 2.09289 0.00002 0.00016 0.00004 0.00020 2.09309 A23 2.09669 -0.00005 0.00035 -0.00047 -0.00012 2.09657 A24 2.09360 0.00002 -0.00051 0.00043 -0.00008 2.09352 A25 2.10522 -0.00003 -0.00156 0.00048 -0.00108 2.10414 A26 2.07397 -0.00001 0.00192 -0.00090 0.00102 2.07499 A27 2.10400 0.00004 -0.00036 0.00042 0.00006 2.10405 A28 2.08845 -0.00008 0.00483 -0.00346 0.00137 2.08982 A29 2.11632 0.00021 -0.00455 0.00360 -0.00095 2.11538 A30 2.07818 -0.00013 -0.00037 -0.00015 -0.00052 2.07766 A31 2.10302 0.00015 0.00014 0.00047 0.00062 2.10364 A32 2.09217 0.00003 -0.00093 0.00085 -0.00008 2.09209 A33 2.08798 -0.00017 0.00079 -0.00132 -0.00053 2.08744 A34 2.09848 -0.00008 0.00023 -0.00042 -0.00019 2.09829 A35 2.08801 0.00007 -0.00002 0.00023 0.00020 2.08821 A36 2.09669 0.00001 -0.00021 0.00019 -0.00001 2.09668 A37 2.08533 0.00002 0.00003 -0.00000 0.00003 2.08536 A38 2.09841 -0.00004 -0.00053 0.00010 -0.00043 2.09799 A39 2.09944 0.00002 0.00050 -0.00010 0.00040 2.09984 A40 2.10082 0.00007 -0.00034 0.00047 0.00012 2.10095 A41 2.09622 -0.00005 0.00046 -0.00044 0.00002 2.09624 A42 2.08614 -0.00002 -0.00012 -0.00003 -0.00015 2.08600 A43 2.10052 -0.00003 0.00030 -0.00036 -0.00007 2.10045 A44 2.08814 0.00000 0.00120 -0.00040 0.00081 2.08894 A45 2.09449 0.00003 -0.00152 0.00079 -0.00073 2.09376 A46 1.89430 0.00004 0.00018 -0.00041 -0.00023 1.89407 D1 -1.41905 -0.00010 -0.01264 0.00157 -0.01107 -1.43012 D2 1.72064 -0.00011 -0.00356 -0.00341 -0.00697 1.71367 D3 0.74783 0.00016 -0.01624 0.00763 -0.00862 0.73922 D4 -2.39566 0.00014 -0.00716 0.00265 -0.00451 -2.40017 D5 2.83090 -0.00002 -0.01626 0.00573 -0.01053 2.82037 D6 -0.31260 -0.00003 -0.00718 0.00075 -0.00642 -0.31902 D7 -0.91768 0.00003 -0.00254 0.00302 0.00048 -0.91720 D8 2.24725 0.00008 0.00152 0.00323 0.00475 2.25200 D9 -3.11302 -0.00017 -0.00022 -0.00241 -0.00263 -3.11565 D10 0.05191 -0.00012 0.00384 -0.00220 0.00164 0.05355 D11 1.07040 0.00010 0.00085 0.00008 0.00093 1.07133 D12 -2.04786 0.00015 0.00491 0.00029 0.00520 -2.04266 D13 1.29767 -0.00030 -0.05190 -0.00602 -0.05793 1.23974 D14 -2.80692 -0.00006 -0.05097 -0.00227 -0.05324 -2.86016 D15 -0.72514 -0.00030 -0.05172 -0.00511 -0.05683 -0.78196 D16 0.23283 0.00002 0.01283 0.00427 0.01710 0.24993 D17 -2.93606 0.00005 0.01437 0.00344 0.01781 -2.91825 D18 -2.90679 0.00004 0.00341 0.00944 0.01285 -2.89394 D19 0.20751 0.00007 0.00495 0.00860 0.01355 0.22106 D20 3.10695 -0.00000 0.00199 -0.00215 -0.00016 3.10679 D21 -0.03113 -0.00001 0.00375 -0.00299 0.00076 -0.03037 D22 -0.00702 -0.00004 0.00047 -0.00135 -0.00088 -0.00789 D23 3.13809 -0.00004 0.00223 -0.00219 0.00005 3.13814 D24 -3.12041 0.00001 -0.00197 0.00196 -0.00000 -3.12042 D25 0.02477 -0.00001 -0.00208 0.00160 -0.00048 0.02429 D26 -0.00496 0.00004 -0.00056 0.00117 0.00061 -0.00435 D27 3.14023 0.00002 -0.00067 0.00081 0.00014 3.14036 D28 0.01312 0.00001 0.00006 0.00066 0.00072 0.01383 D29 -3.13191 0.00000 -0.00023 0.00034 0.00010 -3.13180 D30 -3.13196 0.00002 -0.00169 0.00149 -0.00020 -3.13216 D31 0.00620 0.00001 -0.00198 0.00117 -0.00081 0.00539 D32 -0.00722 0.00001 -0.00052 0.00023 -0.00028 -0.00750 D33 3.13413 -0.00001 -0.00058 -0.00022 -0.00080 3.13334 D34 3.13782 0.00002 -0.00022 0.00055 0.00033 3.13815 D35 -0.00401 -0.00000 -0.00028 0.00009 -0.00019 -0.00419 D36 -0.00474 -0.00001 0.00042 -0.00041 0.00001 -0.00473 D37 3.13841 0.00001 0.00069 -0.00000 0.00069 3.13910 D38 3.13709 0.00001 0.00048 0.00005 0.00053 3.13762 D39 -0.00294 0.00003 0.00075 0.00046 0.00121 -0.00173 D40 0.01084 -0.00002 0.00011 -0.00030 -0.00019 0.01065 D41 -3.13441 0.00000 0.00023 0.00007 0.00030 -3.13411 D42 -3.13231 -0.00003 -0.00015 -0.00071 -0.00086 -3.13317 D43 0.00562 -0.00001 -0.00003 -0.00034 -0.00038 0.00525 D44 -3.12342 0.00004 0.00230 0.00137 0.00368 -3.11974 D45 0.01312 0.00006 0.00330 0.00188 0.00518 0.01830 D46 -0.00465 -0.00001 -0.00172 0.00122 -0.00051 -0.00515 D47 3.13189 0.00002 -0.00073 0.00173 0.00100 3.13289 D48 3.12227 -0.00003 -0.00167 -0.00148 -0.00315 3.11912 D49 -0.00975 -0.00009 0.00051 -0.00500 -0.00448 -0.01424 D50 0.00388 0.00002 0.00230 -0.00123 0.00107 0.00495 D51 -3.12815 -0.00004 0.00448 -0.00475 -0.00027 -3.12841 D52 0.00087 0.00000 -0.00005 0.00021 0.00017 0.00104 D53 3.14077 -0.00000 -0.00050 -0.00004 -0.00053 3.14023 D54 -3.13568 -0.00002 -0.00103 -0.00031 -0.00134 -3.13701 D55 0.00422 -0.00003 -0.00148 -0.00055 -0.00203 0.00218 D56 0.00370 -0.00001 0.00125 -0.00163 -0.00038 0.00332 D57 -3.14025 -0.00002 0.00119 -0.00144 -0.00025 -3.14050 D58 -3.13619 -0.00001 0.00170 -0.00138 0.00032 -3.13587 D59 0.00305 -0.00002 0.00164 -0.00119 0.00045 0.00351 D60 -0.00447 0.00003 -0.00067 0.00162 0.00095 -0.00352 D61 3.13550 0.00002 -0.00164 0.00206 0.00042 3.13591 D62 3.13948 0.00004 -0.00061 0.00143 0.00082 3.14030 D63 -0.00374 0.00002 -0.00158 0.00187 0.00029 -0.00345 D64 0.00067 -0.00003 -0.00112 -0.00019 -0.00131 -0.00064 D65 3.13265 0.00003 -0.00330 0.00334 0.00004 3.13270 D66 -3.13931 -0.00002 -0.00015 -0.00063 -0.00078 -3.14009 D67 -0.00732 0.00004 -0.00233 0.00290 0.00057 -0.00675 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.097319 0.001800 NO RMS Displacement 0.018453 0.001200 NO Predicted change in Energy=-2.345843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167902 0.241528 0.166152 2 6 0 0.326400 0.503733 1.682549 3 6 0 1.526341 0.034691 2.433630 4 6 0 2.698502 -0.399611 1.803863 5 6 0 3.798005 -0.785890 2.561765 6 6 0 3.734795 -0.758949 3.951806 7 6 0 2.568775 -0.334934 4.587958 8 6 0 1.475595 0.064696 3.834135 9 1 0 0.568022 0.402168 4.317259 10 1 0 2.516060 -0.315171 5.669692 11 1 0 4.591133 -1.068026 4.539228 12 1 0 4.703859 -1.111875 2.065401 13 1 0 2.757501 -0.433433 0.726465 14 8 0 -0.571282 1.109148 2.245444 15 6 0 0.934595 1.267456 -0.658498 16 6 0 0.732212 2.631378 -0.430402 17 6 0 1.403577 3.581659 -1.190774 18 6 0 2.286495 3.182687 -2.191519 19 6 0 2.487606 1.826870 -2.426132 20 6 0 1.815669 0.872825 -1.664760 21 1 0 1.970759 -0.179546 -1.858339 22 1 0 3.168208 1.505207 -3.205673 23 1 0 2.810410 3.923626 -2.783342 24 1 0 1.234933 4.635313 -1.002577 25 1 0 0.044327 2.953025 0.342767 26 8 0 0.556333 -1.072666 -0.212192 27 1 0 -0.101072 -1.694529 0.121604 28 1 0 -0.901366 0.382653 -0.019423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547040 0.000000 3 C 2.651338 1.491303 0.000000 4 C 3.081735 2.541184 1.399709 0.000000 5 C 4.469026 3.806336 2.418724 1.390156 0.000000 6 C 5.296683 4.284980 2.794994 2.411781 1.391738 7 C 5.064471 3.764706 2.421656 2.787867 2.412432 8 C 3.898131 2.478452 1.401745 2.415178 2.781368 9 H 4.173439 2.647715 2.145104 3.391011 3.863422 10 H 6.009385 4.621961 3.402064 3.871053 3.394727 11 H 6.356390 5.368332 3.878463 3.392795 2.149189 12 H 5.100368 4.681764 3.398062 2.144103 1.083150 13 H 2.734145 2.775361 2.156226 1.079542 2.138972 14 O 2.371205 1.220332 2.364296 3.628062 4.773038 15 C 1.523285 2.536469 3.380996 3.457413 4.773410 16 C 2.526995 3.025907 3.946657 4.247955 5.479951 17 C 3.811118 4.346254 5.072708 5.147348 6.236210 18 C 4.324057 5.101683 5.646213 5.381978 6.374008 19 C 3.822862 4.827293 5.268133 4.784824 5.781243 20 C 2.542816 3.682204 4.193207 3.798662 4.954241 21 H 2.743385 3.963416 4.320232 3.740288 4.821182 22 H 4.686996 5.742258 6.054741 5.380000 6.237716 23 H 5.407422 6.148996 6.632454 6.304391 7.192013 24 H 4.670100 5.010517 5.749623 5.947150 6.975909 25 H 2.720051 2.805995 3.883909 4.518806 5.744000 26 O 1.421664 2.475469 3.027793 3.017676 4.276157 27 H 1.955159 2.729769 3.314233 3.513463 4.688583 28 H 1.094389 2.102089 3.468762 4.110396 5.487450 6 7 8 9 10 6 C 0.000000 7 C 1.394303 0.000000 8 C 2.407535 1.386722 0.000000 9 H 3.392669 2.149328 1.082121 0.000000 10 H 2.152530 1.083197 2.143860 2.477600 0.000000 11 H 1.083471 2.151681 3.389217 4.289075 2.480054 12 H 2.149922 3.394925 3.864508 4.946548 4.290934 13 H 3.385837 3.867357 3.398386 4.287873 4.950533 14 O 4.994372 4.175249 2.793658 2.467844 4.825540 15 C 5.762148 5.723942 4.682207 5.063720 6.712059 16 C 6.301870 6.111948 5.032569 5.247535 7.005384 17 C 7.121909 7.077509 6.133834 6.414495 7.967992 18 C 7.441405 7.642948 6.832857 7.283449 8.607343 19 C 6.994285 7.340125 6.581820 7.154571 8.374455 20 C 6.155611 6.412670 5.568354 6.128841 7.462980 21 H 6.099616 6.475841 5.719186 6.359565 7.548973 22 H 7.528408 8.030325 7.382337 8.035681 9.083566 23 H 8.254890 8.516442 7.775865 8.236959 9.460857 24 H 7.739075 7.598459 6.658997 6.831174 8.406411 25 H 6.357945 5.933394 4.751907 4.751601 6.720618 26 O 5.247849 5.256959 4.302487 4.763528 6.245870 27 H 5.500875 5.378188 4.400413 4.737863 6.287550 28 H 6.210306 5.812467 4.538827 4.578897 6.673214 11 12 13 14 15 11 H 0.000000 12 H 2.476782 0.000000 13 H 4.278093 2.457915 0.000000 14 O 6.054095 5.726471 3.970850 0.000000 15 C 6.770607 5.223811 2.852040 3.274997 0.000000 16 C 7.298910 6.001246 3.851389 3.343117 1.397594 17 C 8.038222 6.597257 4.650793 4.671292 2.420495 18 C 8.287514 6.512164 4.670417 5.670370 2.801053 19 C 7.830804 5.807053 3.888531 5.629879 2.418536 20 C 7.068209 5.118083 2.882935 4.587274 1.394485 21 H 6.970267 4.871838 2.713785 4.996372 2.146408 22 H 8.284307 6.082069 4.403261 6.622335 3.396123 23 H 9.039226 7.242357 5.595132 6.681752 3.884441 24 H 8.631556 7.380793 5.567763 5.123074 3.398684 25 H 7.379200 6.418888 4.356218 2.720116 2.153195 26 O 6.233428 4.731907 2.476860 3.474450 2.412145 27 H 6.474928 5.215860 3.182399 3.548577 3.233346 28 H 7.283771 6.164304 3.822257 2.401328 2.135894 16 17 18 19 20 16 C 0.000000 17 C 1.389940 0.000000 18 C 2.412731 1.392916 0.000000 19 C 2.776973 2.404270 1.390586 0.000000 20 C 2.406248 2.780695 2.415495 1.393337 0.000000 21 H 3.387372 3.861864 3.393421 2.148307 1.081207 22 H 3.860630 3.389011 2.149387 1.083684 2.145619 23 H 3.394869 2.152299 1.083389 2.151323 3.398253 24 H 2.143798 1.083534 2.151625 3.388665 3.864202 25 H 1.083712 2.143476 3.391559 3.860652 3.390435 26 O 3.714631 4.830961 5.001922 4.127790 2.735108 27 H 4.439881 5.641318 5.902394 5.058899 3.668283 28 H 2.809670 4.113206 4.766618 4.400356 3.213982 21 22 23 24 25 21 H 0.000000 22 H 2.467303 0.000000 23 H 4.289133 2.480954 0.000000 24 H 4.945365 4.288211 2.481884 0.000000 25 H 4.285907 4.944313 4.285538 2.461217 0.000000 26 O 2.346926 4.735847 6.054305 5.802261 4.095890 27 H 3.241579 5.656614 6.962694 6.566247 4.655084 28 H 3.456411 5.289021 5.827093 4.859576 2.762667 26 27 28 26 O 0.000000 27 H 0.964528 0.000000 28 H 2.068815 2.230481 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 -0.631722 1.185364 0.999642 2 6 0 0.602841 1.384879 0.088940 3 6 0 1.654969 0.335767 -0.039022 4 6 0 1.475592 -0.981523 0.398879 5 6 0 2.480960 -1.923504 0.213293 6 6 0 3.678809 -1.558919 -0.394301 7 6 0 3.869396 -0.247220 -0.826970 8 6 0 2.862464 0.690805 -0.656106 9 1 0 2.996864 1.709895 -0.994305 10 1 0 4.801587 0.039808 -1.298088 11 1 0 4.463071 -2.293995 -0.530339 12 1 0 2.329450 -2.942663 0.547317 13 1 0 0.554555 -1.275091 0.879419 14 8 0 0.686536 2.437789 -0.522277 15 6 0 -1.708474 0.362509 0.304005 16 6 0 -2.160484 0.741702 -0.962947 17 6 0 -3.160591 0.017958 -1.601627 18 6 0 -3.724778 -1.095107 -0.982762 19 6 0 -3.282370 -1.473681 0.280046 20 6 0 -2.279755 -0.749534 0.921733 21 1 0 -1.946582 -1.044878 1.907013 22 1 0 -3.717958 -2.334826 0.773061 23 1 0 -4.503584 -1.659623 -1.481275 24 1 0 -3.501097 0.325433 -2.583239 25 1 0 -1.731569 1.608543 -1.451875 26 8 0 -0.306411 0.597810 2.252670 27 1 0 0.171772 1.247850 2.780973 28 1 0 -1.018651 2.197764 1.151372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9435837 0.3408190 0.3159986 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 1010.6890013019 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= 1.10D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 -0.007729 -0.000735 0.000315 Ang= -0.89 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1401 1118. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 2047 2042. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.368804960 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000105375 0.000070132 0.000100166 2 6 0.000487199 -0.000336957 0.000225444 3 6 -0.000728257 0.000425999 -0.000059706 4 6 0.000390007 -0.000065733 -0.000086464 5 6 -0.000034786 0.000002765 -0.000218669 6 6 -0.000058519 0.000020095 0.000037670 7 6 -0.000073468 0.000047034 -0.000013395 8 6 0.000291837 -0.000137500 0.000062035 9 1 -0.000043574 -0.000002656 -0.000053120 10 1 0.000036089 -0.000018034 0.000002906 11 1 0.000000981 -0.000002492 0.000022127 12 1 0.000018214 0.000013825 0.000057659 13 1 0.000058644 -0.000062688 0.000148249 14 8 -0.000214032 0.000296628 0.000194376 15 6 0.000169931 -0.000548520 -0.000172619 16 6 -0.000134859 -0.000121107 0.000199429 17 6 0.000018032 0.000104010 -0.000028048 18 6 0.000024339 0.000026938 0.000040812 19 6 -0.000051836 0.000004461 0.000080407 20 6 -0.000072667 0.000176160 -0.000097739 21 1 0.000017003 -0.000055252 0.000102520 22 1 0.000007998 0.000019363 -0.000001277 23 1 -0.000022184 -0.000025598 -0.000050248 24 1 0.000022309 -0.000014436 0.000026756 25 1 0.000005494 0.000064311 -0.000021253 26 8 -0.000359373 0.000143471 -0.000353061 27 1 0.000139024 -0.000000634 0.000096943 28 1 0.000001080 -0.000023584 -0.000241901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728257 RMS 0.000175154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418360 RMS 0.000111315 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.89D-05 DEPred=-2.35D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.6128D+00 3.1452D-01 Trust test= 1.23D+00 RLast= 1.05D-01 DXMaxT set to 9.59D-01 ITU= 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00126 0.00274 0.00605 0.01079 0.01641 Eigenvalues --- 0.01882 0.02074 0.02105 0.02141 0.02167 Eigenvalues --- 0.02180 0.02183 0.02190 0.02192 0.02194 Eigenvalues --- 0.02197 0.02203 0.02204 0.02206 0.02217 Eigenvalues --- 0.02229 0.02266 0.03622 0.06136 0.07279 Eigenvalues --- 0.07936 0.15736 0.15975 0.15992 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16014 Eigenvalues --- 0.16052 0.16231 0.19011 0.21836 0.21981 Eigenvalues --- 0.22014 0.22046 0.22073 0.23181 0.23710 Eigenvalues --- 0.23884 0.25325 0.27698 0.29387 0.32329 Eigenvalues --- 0.34301 0.34712 0.35000 0.35554 0.35566 Eigenvalues --- 0.35573 0.35603 0.35622 0.35648 0.35727 Eigenvalues --- 0.35781 0.36146 0.39560 0.40440 0.42354 Eigenvalues --- 0.42475 0.42973 0.45106 0.46145 0.46539 Eigenvalues --- 0.46772 0.46907 0.47061 0.47158 0.47854 Eigenvalues --- 0.51676 0.54405 0.97733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.20491345D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47719 -0.36465 -0.10374 0.01951 -0.02832 Iteration 1 RMS(Cart)= 0.00803010 RMS(Int)= 0.00006743 Iteration 2 RMS(Cart)= 0.00007075 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92348 0.00036 -0.00027 0.00097 0.00070 2.92418 R2 2.87859 -0.00029 0.00024 -0.00098 -0.00074 2.87785 R3 2.68655 -0.00012 0.00007 -0.00041 -0.00033 2.68622 R4 2.06810 0.00004 0.00030 0.00003 0.00034 2.06843 R5 2.81815 -0.00024 0.00019 -0.00086 -0.00067 2.81749 R6 2.30609 0.00039 -0.00023 0.00030 0.00007 2.30616 R7 2.64507 0.00042 -0.00032 0.00073 0.00041 2.64548 R8 2.64891 0.00001 -0.00018 0.00003 -0.00015 2.64876 R9 2.62701 -0.00008 0.00011 -0.00018 -0.00008 2.62694 R10 2.04004 -0.00014 0.00007 -0.00016 -0.00009 2.03995 R11 2.63000 0.00004 -0.00010 0.00017 0.00007 2.63008 R12 2.04686 -0.00002 0.00001 -0.00005 -0.00004 2.04682 R13 2.63485 -0.00006 0.00004 -0.00015 -0.00010 2.63475 R14 2.04746 0.00001 -0.00000 0.00002 0.00002 2.04748 R15 2.62052 -0.00009 0.00023 -0.00025 -0.00002 2.62050 R16 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R17 2.04491 0.00001 -0.00007 0.00011 0.00005 2.04496 R18 2.64107 0.00006 -0.00033 0.00023 -0.00010 2.64097 R19 2.63520 -0.00014 0.00052 -0.00048 0.00004 2.63523 R20 2.62661 0.00006 0.00007 0.00010 0.00017 2.62677 R21 2.04792 -0.00000 -0.00005 -0.00002 -0.00007 2.04785 R22 2.63223 -0.00001 -0.00025 0.00014 -0.00011 2.63212 R23 2.04758 -0.00001 0.00002 -0.00004 -0.00002 2.04756 R24 2.62783 0.00001 0.00011 -0.00003 0.00008 2.62790 R25 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R26 2.63302 -0.00002 -0.00008 -0.00005 -0.00013 2.63289 R27 2.04787 0.00000 0.00001 -0.00000 0.00000 2.04787 R28 2.04319 0.00004 -0.00016 0.00025 0.00009 2.04327 R29 1.82269 -0.00006 0.00031 -0.00022 0.00009 1.82278 A1 1.94435 -0.00027 0.00162 -0.00116 0.00046 1.94481 A2 1.97093 0.00039 0.00043 0.00142 0.00185 1.97278 A3 1.81776 0.00009 -0.00039 0.00148 0.00108 1.81884 A4 1.91877 -0.00007 -0.00062 -0.00128 -0.00190 1.91687 A5 1.88927 0.00002 -0.00065 -0.00023 -0.00088 1.88838 A6 1.91881 -0.00016 -0.00044 -0.00014 -0.00058 1.91823 A7 2.12092 0.00029 -0.00048 0.00061 0.00013 2.12105 A8 2.04975 -0.00010 0.00014 0.00006 0.00020 2.04995 A9 2.11252 -0.00019 0.00034 -0.00066 -0.00033 2.11219 A10 2.14695 0.00024 -0.00123 0.00084 -0.00040 2.14656 A11 2.05707 -0.00003 0.00059 -0.00023 0.00036 2.05743 A12 2.07886 -0.00020 0.00064 -0.00061 0.00003 2.07889 A13 2.09817 0.00004 -0.00012 0.00010 -0.00001 2.09815 A14 2.09962 0.00007 -0.00049 0.00056 0.00006 2.09969 A15 2.08539 -0.00011 0.00061 -0.00066 -0.00005 2.08534 A16 2.09812 -0.00001 -0.00027 0.00008 -0.00019 2.09793 A17 2.08891 0.00007 0.00010 0.00022 0.00033 2.08924 A18 2.09614 -0.00005 0.00016 -0.00030 -0.00014 2.09600 A19 2.09389 0.00004 0.00023 -0.00000 0.00023 2.09412 A20 2.09450 0.00000 -0.00017 0.00015 -0.00002 2.09448 A21 2.09480 -0.00004 -0.00006 -0.00014 -0.00021 2.09459 A22 2.09309 0.00000 0.00010 -0.00015 -0.00005 2.09305 A23 2.09657 -0.00004 -0.00002 -0.00011 -0.00014 2.09643 A24 2.09352 0.00004 -0.00008 0.00026 0.00018 2.09370 A25 2.10414 0.00014 -0.00060 0.00058 -0.00002 2.10412 A26 2.07499 -0.00014 0.00061 -0.00070 -0.00009 2.07491 A27 2.10405 -0.00000 -0.00001 0.00012 0.00010 2.10415 A28 2.08982 -0.00038 0.00090 -0.00117 -0.00028 2.08954 A29 2.11538 0.00034 -0.00071 0.00091 0.00020 2.11558 A30 2.07766 0.00004 -0.00022 0.00029 0.00007 2.07773 A31 2.10364 -0.00001 0.00024 -0.00020 0.00004 2.10368 A32 2.09209 0.00007 -0.00012 0.00036 0.00024 2.09233 A33 2.08744 -0.00006 -0.00012 -0.00016 -0.00028 2.08716 A34 2.09829 -0.00005 -0.00004 -0.00008 -0.00012 2.09818 A35 2.08821 0.00002 0.00006 -0.00005 0.00001 2.08822 A36 2.09668 0.00003 -0.00002 0.00013 0.00010 2.09678 A37 2.08536 -0.00000 0.00001 0.00001 0.00002 2.08538 A38 2.09799 0.00004 -0.00022 0.00030 0.00008 2.09807 A39 2.09984 -0.00003 0.00021 -0.00031 -0.00010 2.09974 A40 2.10095 0.00005 0.00002 0.00009 0.00011 2.10106 A41 2.09624 -0.00005 0.00006 -0.00017 -0.00011 2.09613 A42 2.08600 -0.00001 -0.00008 0.00007 -0.00000 2.08599 A43 2.10045 -0.00003 -0.00001 -0.00011 -0.00012 2.10033 A44 2.08894 -0.00006 0.00048 -0.00044 0.00004 2.08898 A45 2.09376 0.00009 -0.00046 0.00056 0.00010 2.09385 A46 1.89407 0.00006 -0.00017 0.00039 0.00022 1.89429 D1 -1.43012 0.00008 -0.00751 0.00265 -0.00487 -1.43499 D2 1.71367 -0.00003 -0.00497 0.00029 -0.00468 1.70899 D3 0.73922 0.00007 -0.00674 0.00113 -0.00562 0.73360 D4 -2.40017 -0.00004 -0.00420 -0.00123 -0.00543 -2.40560 D5 2.82037 0.00013 -0.00729 0.00263 -0.00466 2.81571 D6 -0.31902 0.00003 -0.00475 0.00028 -0.00447 -0.32349 D7 -0.91720 0.00011 -0.00112 -0.00059 -0.00171 -0.91891 D8 2.25200 0.00009 0.00077 -0.00194 -0.00117 2.25083 D9 -3.11565 -0.00014 -0.00239 -0.00064 -0.00303 -3.11868 D10 0.05355 -0.00016 -0.00051 -0.00198 -0.00249 0.05106 D11 1.07133 0.00009 -0.00110 0.00043 -0.00067 1.07066 D12 -2.04266 0.00007 0.00079 -0.00091 -0.00013 -2.04279 D13 1.23974 0.00004 -0.02997 0.00059 -0.02938 1.21036 D14 -2.86016 -0.00009 -0.02800 -0.00087 -0.02888 -2.88904 D15 -0.78196 -0.00021 -0.02945 -0.00203 -0.03148 -0.81345 D16 0.24993 -0.00000 0.01083 -0.00103 0.00980 0.25973 D17 -2.91825 -0.00002 0.01086 -0.00143 0.00943 -2.90882 D18 -2.89394 0.00011 0.00819 0.00141 0.00960 -2.88433 D19 0.22106 0.00009 0.00823 0.00101 0.00923 0.23029 D20 3.10679 -0.00002 -0.00022 -0.00086 -0.00108 3.10570 D21 -0.03037 -0.00003 0.00044 -0.00100 -0.00057 -0.03093 D22 -0.00789 -0.00001 -0.00026 -0.00046 -0.00071 -0.00861 D23 3.13814 -0.00001 0.00041 -0.00060 -0.00020 3.13794 D24 -3.12042 0.00002 -0.00001 0.00069 0.00068 -3.11973 D25 0.02429 0.00002 -0.00009 0.00085 0.00076 0.02505 D26 -0.00435 0.00001 -0.00001 0.00033 0.00032 -0.00403 D27 3.14036 0.00001 -0.00009 0.00049 0.00039 3.14076 D28 0.01383 0.00000 0.00040 0.00024 0.00064 0.01448 D29 -3.13180 0.00001 0.00011 0.00057 0.00067 -3.13113 D30 -3.13216 0.00001 -0.00026 0.00039 0.00013 -3.13203 D31 0.00539 0.00002 -0.00055 0.00071 0.00016 0.00554 D32 -0.00750 0.00000 -0.00029 0.00011 -0.00018 -0.00768 D33 3.13334 -0.00000 -0.00044 0.00009 -0.00035 3.13299 D34 3.13815 -0.00000 0.00001 -0.00022 -0.00020 3.13795 D35 -0.00419 -0.00001 -0.00014 -0.00024 -0.00038 -0.00457 D36 -0.00473 -0.00000 0.00002 -0.00024 -0.00022 -0.00494 D37 3.13910 -0.00001 0.00034 -0.00054 -0.00020 3.13891 D38 3.13762 -0.00000 0.00017 -0.00022 -0.00005 3.13758 D39 -0.00173 -0.00000 0.00049 -0.00051 -0.00003 -0.00176 D40 0.01065 -0.00000 0.00013 0.00002 0.00014 0.01079 D41 -3.13411 -0.00000 0.00021 -0.00014 0.00007 -3.13404 D42 -3.13317 0.00000 -0.00019 0.00031 0.00012 -3.13305 D43 0.00525 -0.00000 -0.00010 0.00015 0.00005 0.00530 D44 -3.11974 -0.00002 0.00166 -0.00127 0.00039 -3.11935 D45 0.01830 -0.00002 0.00232 -0.00158 0.00074 0.01904 D46 -0.00515 0.00000 -0.00019 0.00006 -0.00014 -0.00529 D47 3.13289 0.00001 0.00047 -0.00025 0.00021 3.13310 D48 3.11912 0.00001 -0.00144 0.00102 -0.00042 3.11870 D49 -0.01424 -0.00003 -0.00166 0.00005 -0.00160 -0.01584 D50 0.00495 -0.00000 0.00041 -0.00029 0.00012 0.00507 D51 -3.12841 -0.00004 0.00020 -0.00126 -0.00106 -3.12947 D52 0.00104 0.00001 0.00004 0.00020 0.00023 0.00127 D53 3.14023 0.00001 -0.00033 0.00055 0.00023 3.14046 D54 -3.13701 0.00000 -0.00062 0.00051 -0.00011 -3.13713 D55 0.00218 0.00001 -0.00098 0.00086 -0.00012 0.00206 D56 0.00332 -0.00001 -0.00010 -0.00022 -0.00032 0.00300 D57 -3.14050 -0.00002 0.00002 -0.00067 -0.00065 -3.14115 D58 -3.13587 -0.00002 0.00027 -0.00057 -0.00031 -3.13617 D59 0.00351 -0.00003 0.00039 -0.00103 -0.00064 0.00286 D60 -0.00352 0.00001 0.00032 -0.00002 0.00030 -0.00322 D61 3.13591 0.00002 0.00008 0.00029 0.00038 3.13629 D62 3.14030 0.00002 0.00020 0.00044 0.00063 3.14093 D63 -0.00345 0.00002 -0.00004 0.00075 0.00071 -0.00275 D64 -0.00064 -0.00000 -0.00048 0.00028 -0.00021 -0.00084 D65 3.13270 0.00004 -0.00026 0.00124 0.00098 3.13368 D66 -3.14009 -0.00001 -0.00025 -0.00003 -0.00028 -3.14037 D67 -0.00675 0.00003 -0.00003 0.00093 0.00091 -0.00584 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.044359 0.001800 NO RMS Displacement 0.008032 0.001200 NO Predicted change in Energy=-6.020316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169207 0.245263 0.167560 2 6 0 0.329641 0.509400 1.683797 3 6 0 1.527194 0.035935 2.435216 4 6 0 2.701087 -0.394493 1.805535 5 6 0 3.799150 -0.784208 2.563692 6 6 0 3.732469 -0.765300 3.953743 7 6 0 2.564761 -0.345811 4.589679 8 6 0 1.473143 0.057685 3.835670 9 1 0 0.564178 0.391810 4.318558 10 1 0 2.509654 -0.332612 5.671394 11 1 0 4.587527 -1.077321 4.541494 12 1 0 4.706572 -1.106553 2.067860 13 1 0 2.762599 -0.422143 0.728147 14 8 0 -0.564814 1.120054 2.246248 15 6 0 0.934654 1.269447 -0.659687 16 6 0 0.731084 2.633644 -0.434639 17 6 0 1.400969 3.582918 -1.197735 18 6 0 2.283292 3.182406 -2.198308 19 6 0 2.485616 1.826189 -2.429782 20 6 0 1.815265 0.873247 -1.665766 21 1 0 1.971997 -0.179479 -1.856325 22 1 0 3.166089 1.503438 -3.208989 23 1 0 2.805659 3.922358 -2.792726 24 1 0 1.231551 4.636822 -1.011713 25 1 0 0.043758 2.956650 0.338407 26 8 0 0.557220 -1.068449 -0.212218 27 1 0 -0.084993 -1.693194 0.145078 28 1 0 -0.900235 0.386328 -0.018105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547412 0.000000 3 C 2.651455 1.490951 0.000000 4 C 3.082640 2.540788 1.399926 0.000000 5 C 4.469648 3.805934 2.418868 1.390116 0.000000 6 C 5.296533 4.284478 2.794841 2.411647 1.391777 7 C 5.063911 3.764479 2.421567 2.787905 2.412578 8 C 3.897495 2.478347 1.401665 2.415318 2.781550 9 H 4.172322 2.647792 2.144999 3.391156 3.863627 10 H 6.008646 4.621945 3.402043 3.871090 3.394782 11 H 6.356264 5.367841 3.878322 3.392695 2.149222 12 H 5.101591 4.681489 3.398334 2.144251 1.083131 13 H 2.735941 2.774946 2.156420 1.079496 2.138868 14 O 2.371707 1.220369 2.363794 3.626872 4.771915 15 C 1.522891 2.536854 3.383944 3.459234 4.776296 16 C 2.526403 3.026770 3.951955 4.250753 5.484955 17 C 3.810670 4.347123 5.078913 5.150703 6.242707 18 C 4.323597 5.102200 5.651682 5.385120 6.380321 19 C 3.822468 4.827390 5.271792 4.787042 5.785701 20 C 2.542628 3.682260 4.195490 3.800234 4.956942 21 H 2.743459 3.962871 4.319905 3.739922 4.820864 22 H 4.686725 5.742204 6.057772 5.381805 6.241630 23 H 5.406959 6.149651 6.638535 6.307943 7.199306 24 H 4.669587 5.011469 5.756465 5.950677 6.983098 25 H 2.719658 2.807282 3.889443 4.521506 5.748815 26 O 1.421487 2.477150 3.028105 3.020217 4.277450 27 H 1.955183 2.718639 3.291468 3.493706 4.665031 28 H 1.094567 2.103381 3.469001 4.111553 5.488174 6 7 8 9 10 6 C 0.000000 7 C 1.394248 0.000000 8 C 2.407446 1.386711 0.000000 9 H 3.392647 2.149400 1.082145 0.000000 10 H 2.152399 1.083198 2.143961 2.477867 0.000000 11 H 1.083482 2.151514 3.389073 4.288983 2.479682 12 H 2.149857 3.394946 3.864669 4.946732 4.290792 13 H 3.385686 3.867350 3.398475 4.287963 4.950524 14 O 4.993670 4.175484 2.794309 2.469703 4.826408 15 C 5.766428 5.729062 4.686851 5.068572 6.717872 16 C 6.310231 6.122360 5.041999 5.258000 7.017522 17 C 7.133065 7.091085 6.145538 6.427509 7.984077 18 C 7.451994 7.655345 6.843180 7.294677 8.621995 19 C 7.001417 7.348244 6.588520 7.161666 8.383916 20 C 6.159496 6.417043 5.572073 6.132629 7.467944 21 H 6.099125 6.475338 5.718733 6.359049 7.548448 22 H 7.534765 8.037447 7.388064 8.041742 9.091930 23 H 8.267282 8.530839 7.787614 8.249810 9.478065 24 H 7.751984 7.614439 6.672630 6.846700 8.425719 25 H 6.366329 5.944327 4.762141 4.763491 6.733546 26 O 5.246840 5.254582 4.300289 4.760287 6.242623 27 H 5.471739 5.347066 4.371937 4.710265 6.254881 28 H 6.209973 5.811531 4.537897 4.577246 6.671927 11 12 13 14 15 11 H 0.000000 12 H 2.476670 0.000000 13 H 4.277994 2.458104 0.000000 14 O 6.053366 5.725131 3.969217 0.000000 15 C 6.775181 5.226112 2.851130 3.273406 0.000000 16 C 7.307894 6.004671 3.849280 3.340279 1.397541 17 C 8.050511 6.601686 4.647965 4.668085 2.420557 18 C 8.299380 6.516720 4.667617 5.667370 2.800998 19 C 7.838820 5.810542 3.886417 5.627523 2.418405 20 C 7.072499 5.120471 2.882065 4.585799 1.394505 21 H 6.969878 4.872021 2.713564 4.995528 2.146487 22 H 8.291610 6.085251 4.401330 6.620139 3.396026 23 H 9.053322 7.247669 5.592235 6.678642 3.884386 24 H 8.645931 7.385519 5.564562 5.119462 3.398719 25 H 7.388146 6.422029 4.354335 2.717224 2.153263 26 O 6.232273 4.734694 2.483081 3.477436 2.410070 27 H 6.445170 5.196185 3.172431 3.543940 3.234898 28 H 7.283388 6.165730 3.824509 2.403780 2.135028 16 17 18 19 20 16 C 0.000000 17 C 1.390029 0.000000 18 C 2.412678 1.392857 0.000000 19 C 2.776861 2.404266 1.390626 0.000000 20 C 2.406266 2.780829 2.415546 1.393265 0.000000 21 H 3.387434 3.862052 3.393542 2.148339 1.081254 22 H 3.860522 3.388957 2.149358 1.083686 2.145554 23 H 3.394881 2.152295 1.083389 2.151298 3.398234 24 H 2.143876 1.083522 2.151626 3.388696 3.864325 25 H 1.083674 2.143353 3.391370 3.860502 3.390503 26 O 3.712841 4.828910 4.999364 4.124952 2.732337 27 H 4.441123 5.643455 5.905226 5.062015 3.671070 28 H 2.808047 4.111600 4.765100 4.399247 3.213381 21 22 23 24 25 21 H 0.000000 22 H 2.467340 0.000000 23 H 4.289162 2.480798 0.000000 24 H 4.945542 4.288188 2.481992 0.000000 25 H 4.286053 4.944167 4.285403 2.461027 0.000000 26 O 2.344131 4.733016 6.051666 5.800347 4.094905 27 H 3.244712 5.660190 6.965701 6.568147 4.655641 28 H 3.456719 5.288163 5.825434 4.857825 2.761300 26 27 28 26 O 0.000000 27 H 0.964575 0.000000 28 H 2.068389 2.239567 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 -0.630721 1.177561 1.004991 2 6 0 0.602614 1.381998 0.093086 3 6 0 1.656656 0.335801 -0.038828 4 6 0 1.476113 -0.985894 0.385813 5 6 0 2.482980 -1.925380 0.196060 6 6 0 3.683649 -1.553833 -0.401761 7 6 0 3.875595 -0.237905 -0.820592 8 6 0 2.867039 0.697674 -0.646024 9 1 0 3.002345 1.720143 -0.973569 10 1 0 4.810147 0.054190 -1.283853 11 1 0 4.469295 -2.286874 -0.540844 12 1 0 2.330712 -2.947966 0.519022 13 1 0 0.552909 -1.284757 0.858768 14 8 0 0.683655 2.436634 -0.515582 15 6 0 -1.709495 0.360200 0.306876 16 6 0 -2.165175 0.749071 -0.955763 17 6 0 -3.167760 0.030685 -1.596800 18 6 0 -3.730820 -1.086400 -0.984319 19 6 0 -3.284606 -1.474641 0.274252 20 6 0 -2.279610 -0.755983 0.918226 21 1 0 -1.942842 -1.059424 1.899867 22 1 0 -3.719137 -2.339266 0.762087 23 1 0 -4.511939 -1.646478 -1.484215 24 1 0 -3.510939 0.345561 -2.575116 25 1 0 -1.737188 1.619019 -1.439878 26 8 0 -0.306259 0.581084 2.253816 27 1 0 0.196389 1.217406 2.776160 28 1 0 -1.017669 2.188966 1.164393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9463784 0.3402775 0.3154652 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 1010.6126838090 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= 1.11D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003190 -0.000236 -0.000054 Ang= -0.37 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1884 803. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 2109 2096. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368811582 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000016459 -0.000046842 0.000014502 2 6 0.000345849 -0.000239178 0.000120963 3 6 -0.000454011 0.000264114 -0.000181517 4 6 0.000303130 -0.000045233 -0.000011902 5 6 -0.000072365 0.000012844 -0.000145568 6 6 -0.000003314 -0.000004837 0.000050489 7 6 -0.000070587 0.000038499 -0.000012173 8 6 0.000234475 -0.000078924 0.000090749 9 1 -0.000028369 0.000001961 -0.000044027 10 1 0.000017125 -0.000016109 -0.000001519 11 1 0.000004630 0.000003594 0.000009876 12 1 0.000011804 0.000006347 0.000031565 13 1 0.000033880 -0.000045506 0.000088848 14 8 -0.000211399 0.000220695 0.000069461 15 6 0.000184861 -0.000323758 -0.000167144 16 6 -0.000058378 0.000007728 0.000137222 17 6 -0.000023878 0.000038486 0.000009880 18 6 0.000032238 0.000001918 -0.000005890 19 6 -0.000029635 0.000046741 0.000034725 20 6 -0.000012481 0.000124636 -0.000013121 21 1 -0.000008863 -0.000004253 0.000063495 22 1 0.000001276 0.000015628 -0.000005973 23 1 -0.000003835 -0.000021833 -0.000031522 24 1 0.000017686 -0.000008593 0.000022397 25 1 -0.000020060 0.000031868 -0.000007130 26 8 -0.000293957 0.000034477 -0.000077022 27 1 0.000080773 -0.000005782 0.000000922 28 1 0.000006946 -0.000008690 -0.000040588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454011 RMS 0.000116440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365418 RMS 0.000085274 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 8 9 10 11 12 DE= -6.62D-06 DEPred=-6.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.6128D+00 1.7090D-01 Trust test= 1.10D+00 RLast= 5.70D-02 DXMaxT set to 9.59D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00128 0.00259 0.00595 0.01086 0.01644 Eigenvalues --- 0.01880 0.02054 0.02109 0.02141 0.02167 Eigenvalues --- 0.02178 0.02182 0.02191 0.02192 0.02194 Eigenvalues --- 0.02197 0.02203 0.02204 0.02206 0.02213 Eigenvalues --- 0.02227 0.02264 0.03560 0.06201 0.07300 Eigenvalues --- 0.08080 0.15733 0.15950 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16010 Eigenvalues --- 0.16037 0.16168 0.19198 0.21917 0.21985 Eigenvalues --- 0.22012 0.22077 0.22172 0.23176 0.23796 Eigenvalues --- 0.23889 0.25447 0.28144 0.30020 0.32008 Eigenvalues --- 0.33500 0.34326 0.35059 0.35554 0.35563 Eigenvalues --- 0.35573 0.35603 0.35621 0.35648 0.35715 Eigenvalues --- 0.35762 0.35899 0.39554 0.40377 0.42367 Eigenvalues --- 0.42471 0.42918 0.45044 0.46127 0.46498 Eigenvalues --- 0.46769 0.46921 0.47056 0.47193 0.47821 Eigenvalues --- 0.48706 0.54364 0.96705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.93980262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52394 -0.59332 0.01177 0.00790 0.06317 RFO-DIIS coefs: -0.01347 Iteration 1 RMS(Cart)= 0.00273378 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92418 0.00010 0.00042 -0.00021 0.00021 2.92440 R2 2.87785 -0.00004 -0.00052 0.00042 -0.00010 2.87775 R3 2.68622 -0.00006 -0.00010 -0.00005 -0.00015 2.68608 R4 2.06843 -0.00000 0.00014 -0.00007 0.00007 2.06850 R5 2.81749 -0.00013 -0.00049 -0.00027 -0.00075 2.81673 R6 2.30616 0.00030 0.00012 0.00017 0.00029 2.30646 R7 2.64548 0.00027 0.00036 0.00020 0.00056 2.64603 R8 2.64876 0.00005 -0.00004 0.00010 0.00006 2.64882 R9 2.62694 -0.00007 -0.00009 -0.00009 -0.00018 2.62675 R10 2.03995 -0.00009 -0.00009 -0.00000 -0.00010 2.03985 R11 2.63008 0.00004 0.00007 0.00006 0.00013 2.63021 R12 2.04682 -0.00001 -0.00003 0.00000 -0.00003 2.04679 R13 2.63475 -0.00004 -0.00008 -0.00001 -0.00009 2.63466 R14 2.04748 0.00001 0.00002 -0.00000 0.00002 2.04750 R15 2.62050 -0.00007 -0.00007 -0.00007 -0.00014 2.62037 R16 2.04695 -0.00000 -0.00000 -0.00001 -0.00001 2.04694 R17 2.04496 0.00001 0.00004 -0.00001 0.00003 2.04499 R18 2.64097 0.00010 0.00002 0.00021 0.00022 2.64119 R19 2.63523 -0.00011 -0.00007 -0.00011 -0.00018 2.63505 R20 2.62677 0.00001 0.00009 -0.00002 0.00007 2.62685 R21 2.04785 0.00002 -0.00001 0.00000 -0.00001 2.04784 R22 2.63212 0.00002 -0.00003 0.00003 0.00000 2.63212 R23 2.04756 -0.00001 -0.00002 0.00001 -0.00002 2.04754 R24 2.62790 -0.00002 0.00002 -0.00006 -0.00003 2.62787 R25 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63289 0.00002 -0.00007 0.00008 0.00001 2.63290 R27 2.04787 0.00000 0.00001 0.00000 0.00001 2.04788 R28 2.04327 -0.00001 0.00007 -0.00008 -0.00001 2.04327 R29 1.82278 -0.00005 -0.00001 -0.00003 -0.00004 1.82274 A1 1.94481 -0.00037 0.00028 -0.00127 -0.00099 1.94383 A2 1.97278 0.00026 0.00066 0.00048 0.00114 1.97392 A3 1.81884 0.00004 0.00056 -0.00048 0.00008 1.81892 A4 1.91687 0.00013 -0.00076 0.00113 0.00036 1.91723 A5 1.88838 0.00006 -0.00046 0.00032 -0.00014 1.88825 A6 1.91823 -0.00014 -0.00027 -0.00027 -0.00054 1.91769 A7 2.12105 0.00021 0.00018 0.00004 0.00022 2.12127 A8 2.04995 -0.00017 -0.00006 -0.00034 -0.00041 2.04954 A9 2.11219 -0.00003 -0.00011 0.00030 0.00019 2.11238 A10 2.14656 0.00024 -0.00004 0.00034 0.00029 2.14685 A11 2.05743 -0.00007 0.00020 -0.00006 0.00014 2.05757 A12 2.07889 -0.00017 -0.00016 -0.00028 -0.00044 2.07845 A13 2.09815 0.00003 0.00005 0.00006 0.00011 2.09826 A14 2.09969 0.00004 0.00009 0.00006 0.00015 2.09983 A15 2.08534 -0.00007 -0.00014 -0.00011 -0.00025 2.08508 A16 2.09793 0.00002 -0.00007 0.00011 0.00004 2.09797 A17 2.08924 0.00002 0.00020 0.00002 0.00022 2.08946 A18 2.09600 -0.00005 -0.00012 -0.00013 -0.00025 2.09575 A19 2.09412 -0.00000 0.00009 -0.00008 0.00001 2.09413 A20 2.09448 0.00001 0.00003 0.00003 0.00005 2.09453 A21 2.09459 -0.00001 -0.00012 0.00006 -0.00006 2.09453 A22 2.09305 -0.00000 -0.00004 -0.00004 -0.00008 2.09296 A23 2.09643 -0.00002 -0.00010 0.00001 -0.00009 2.09634 A24 2.09370 0.00002 0.00014 0.00003 0.00017 2.09387 A25 2.10412 0.00012 0.00013 0.00023 0.00036 2.10448 A26 2.07491 -0.00011 -0.00021 -0.00030 -0.00051 2.07440 A27 2.10415 -0.00001 0.00008 0.00006 0.00014 2.10430 A28 2.08954 -0.00034 -0.00038 -0.00068 -0.00107 2.08848 A29 2.11558 0.00034 0.00032 0.00084 0.00116 2.11673 A30 2.07773 0.00000 0.00006 -0.00014 -0.00008 2.07764 A31 2.10368 0.00000 -0.00000 0.00012 0.00011 2.10380 A32 2.09233 0.00003 0.00028 -0.00009 0.00019 2.09252 A33 2.08716 -0.00003 -0.00028 -0.00003 -0.00030 2.08686 A34 2.09818 -0.00002 -0.00008 -0.00004 -0.00011 2.09806 A35 2.08822 0.00000 -0.00000 0.00002 0.00002 2.08824 A36 2.09678 0.00002 0.00008 0.00002 0.00010 2.09688 A37 2.08538 -0.00001 0.00001 -0.00006 -0.00004 2.08533 A38 2.09807 0.00004 0.00010 0.00013 0.00023 2.09830 A39 2.09974 -0.00003 -0.00011 -0.00008 -0.00019 2.09955 A40 2.10106 0.00004 0.00007 0.00009 0.00016 2.10122 A41 2.09613 -0.00004 -0.00009 -0.00011 -0.00021 2.09592 A42 2.08599 -0.00000 0.00002 0.00002 0.00004 2.08604 A43 2.10033 -0.00001 -0.00007 0.00003 -0.00003 2.10029 A44 2.08898 -0.00005 -0.00012 -0.00016 -0.00028 2.08870 A45 2.09385 0.00006 0.00019 0.00012 0.00032 2.09417 A46 1.89429 0.00009 0.00001 0.00061 0.00061 1.89490 D1 -1.43499 0.00003 0.00155 0.00037 0.00192 -1.43307 D2 1.70899 -0.00006 0.00102 -0.00056 0.00047 1.70946 D3 0.73360 0.00011 0.00126 0.00124 0.00250 0.73610 D4 -2.40560 0.00002 0.00073 0.00032 0.00105 -2.40455 D5 2.81571 0.00011 0.00164 0.00087 0.00250 2.81822 D6 -0.32349 0.00002 0.00111 -0.00006 0.00105 -0.32244 D7 -0.91891 0.00010 0.00103 -0.00056 0.00047 -0.91844 D8 2.25083 0.00008 0.00119 -0.00104 0.00015 2.25098 D9 -3.11868 -0.00006 0.00054 -0.00110 -0.00056 -3.11924 D10 0.05106 -0.00008 0.00070 -0.00158 -0.00088 0.05018 D11 1.07066 -0.00001 0.00159 -0.00163 -0.00004 1.07062 D12 -2.04279 -0.00003 0.00175 -0.00210 -0.00036 -2.04314 D13 1.21036 0.00008 -0.00952 -0.00058 -0.01010 1.20026 D14 -2.88904 -0.00011 -0.00925 -0.00102 -0.01027 -2.89931 D15 -0.81345 -0.00004 -0.01044 -0.00010 -0.01054 -0.82399 D16 0.25973 -0.00002 0.00074 -0.00176 -0.00102 0.25871 D17 -2.90882 -0.00004 0.00049 -0.00162 -0.00113 -2.90996 D18 -2.88433 0.00007 0.00128 -0.00081 0.00048 -2.88386 D19 0.23029 0.00005 0.00104 -0.00067 0.00037 0.23067 D20 3.10570 -0.00002 -0.00050 -0.00013 -0.00064 3.10507 D21 -0.03093 -0.00003 -0.00056 -0.00037 -0.00093 -0.03186 D22 -0.00861 -0.00000 -0.00026 -0.00028 -0.00054 -0.00915 D23 3.13794 -0.00001 -0.00031 -0.00052 -0.00083 3.13711 D24 -3.11973 0.00001 0.00042 0.00013 0.00055 -3.11919 D25 0.02505 0.00001 0.00045 0.00006 0.00051 0.02556 D26 -0.00403 -0.00000 0.00019 0.00027 0.00046 -0.00357 D27 3.14076 0.00000 0.00021 0.00020 0.00042 3.14117 D28 0.01448 0.00000 0.00016 0.00004 0.00020 0.01467 D29 -3.13113 0.00000 0.00022 0.00012 0.00034 -3.13079 D30 -3.13203 0.00001 0.00021 0.00027 0.00049 -3.13154 D31 0.00554 0.00001 0.00028 0.00035 0.00063 0.00618 D32 -0.00768 0.00000 0.00001 0.00023 0.00024 -0.00744 D33 3.13299 0.00000 -0.00001 0.00010 0.00009 3.13308 D34 3.13795 -0.00000 -0.00005 0.00014 0.00009 3.13804 D35 -0.00457 -0.00000 -0.00007 0.00002 -0.00006 -0.00463 D36 -0.00494 -0.00000 -0.00008 -0.00024 -0.00032 -0.00526 D37 3.13891 -0.00001 -0.00010 -0.00028 -0.00038 3.13853 D38 3.13758 -0.00000 -0.00006 -0.00011 -0.00017 3.13740 D39 -0.00176 -0.00001 -0.00008 -0.00015 -0.00023 -0.00199 D40 0.01079 0.00000 -0.00002 -0.00001 -0.00003 0.01077 D41 -3.13404 -0.00000 -0.00004 0.00005 0.00001 -3.13403 D42 -3.13305 0.00000 -0.00000 0.00003 0.00003 -3.13302 D43 0.00530 0.00000 -0.00003 0.00010 0.00006 0.00536 D44 -3.11935 -0.00002 0.00030 -0.00046 -0.00016 -3.11950 D45 0.01904 -0.00002 0.00032 -0.00058 -0.00026 0.01878 D46 -0.00529 0.00001 0.00015 0.00002 0.00017 -0.00512 D47 3.13310 0.00000 0.00017 -0.00010 0.00007 3.13317 D48 3.11870 0.00000 -0.00037 0.00030 -0.00007 3.11863 D49 -0.01584 -0.00001 -0.00113 0.00040 -0.00073 -0.01657 D50 0.00507 -0.00001 -0.00021 -0.00016 -0.00037 0.00470 D51 -3.12947 -0.00002 -0.00096 -0.00007 -0.00103 -3.13050 D52 0.00127 0.00000 0.00007 0.00009 0.00017 0.00144 D53 3.14046 0.00001 0.00015 0.00026 0.00041 3.14087 D54 -3.13713 0.00001 0.00006 0.00021 0.00027 -3.13686 D55 0.00206 0.00001 0.00013 0.00038 0.00051 0.00257 D56 0.00300 -0.00001 -0.00024 -0.00007 -0.00031 0.00269 D57 -3.14115 -0.00001 -0.00040 -0.00015 -0.00056 3.14148 D58 -3.13617 -0.00001 -0.00032 -0.00024 -0.00056 -3.13673 D59 0.00286 -0.00002 -0.00048 -0.00032 -0.00080 0.00206 D60 -0.00322 0.00000 0.00018 -0.00007 0.00012 -0.00310 D61 3.13629 0.00001 0.00032 -0.00009 0.00023 3.13652 D62 3.14093 0.00001 0.00035 0.00002 0.00036 3.14129 D63 -0.00275 0.00001 0.00049 -0.00001 0.00048 -0.00227 D64 -0.00084 0.00001 0.00004 0.00018 0.00023 -0.00062 D65 3.13368 0.00002 0.00080 0.00009 0.00088 3.13456 D66 -3.14037 0.00000 -0.00010 0.00021 0.00011 -3.14025 D67 -0.00584 0.00001 0.00066 0.00011 0.00077 -0.00507 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010671 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-1.920114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167487 0.243907 0.166327 2 6 0 0.328409 0.508219 1.682596 3 6 0 1.526148 0.035813 2.433593 4 6 0 2.700178 -0.395175 1.803893 5 6 0 3.798789 -0.783180 2.561955 6 6 0 3.732885 -0.762370 3.952084 7 6 0 2.565249 -0.342940 4.588089 8 6 0 1.473118 0.058945 3.834096 9 1 0 0.564056 0.393073 4.316834 10 1 0 2.510730 -0.328632 5.669814 11 1 0 4.588462 -1.073004 4.539834 12 1 0 4.706264 -1.105614 2.066306 13 1 0 2.761228 -0.424825 0.726585 14 8 0 -0.565835 1.119780 2.244737 15 6 0 0.934547 1.267589 -0.659946 16 6 0 0.731938 2.631696 -0.432758 17 6 0 1.402746 3.581819 -1.194055 18 6 0 2.284932 3.182232 -2.195118 19 6 0 2.486377 1.826236 -2.428539 20 6 0 1.815297 0.872464 -1.666195 21 1 0 1.971870 -0.180128 -1.857600 22 1 0 3.166937 1.504377 -3.208045 23 1 0 2.807782 3.922550 -2.788656 24 1 0 1.234303 4.635522 -1.006066 25 1 0 0.044582 2.954185 0.340472 26 8 0 0.552742 -1.070205 -0.214585 27 1 0 -0.085203 -1.695135 0.149903 28 1 0 -0.901722 0.386833 -0.019470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547524 0.000000 3 C 2.651369 1.490552 0.000000 4 C 3.082949 2.540891 1.400221 0.000000 5 C 4.469932 3.805854 2.419116 1.390018 0.000000 6 C 5.296849 4.284324 2.795102 2.411647 1.391846 7 C 5.064152 3.764282 2.421784 2.787953 2.412602 8 C 3.897616 2.478136 1.401697 2.415290 2.781413 9 H 4.172077 2.647262 2.144727 3.391050 3.863504 10 H 6.008907 4.621770 3.402257 3.871132 3.394775 11 H 6.356637 5.367693 3.878594 3.392704 2.149322 12 H 5.102119 4.681592 3.398659 2.144286 1.083117 13 H 2.736528 2.775453 2.156731 1.079444 2.138583 14 O 2.371646 1.220525 2.363693 3.627158 4.771983 15 C 1.522837 2.536050 3.381900 3.457274 4.773906 16 C 2.525677 3.024353 3.947828 4.247179 5.480443 17 C 3.810270 4.344691 5.074369 5.146602 6.237135 18 C 4.323627 5.100489 5.648068 5.381669 6.375421 19 C 3.822871 4.826533 5.269533 4.784753 5.782430 20 C 2.543324 3.682107 4.194265 3.798874 4.955064 21 H 2.744427 3.963303 4.319680 3.739413 4.820142 22 H 4.687416 5.741772 6.056149 5.380120 6.238994 23 H 5.406986 6.147930 6.634848 6.304431 7.194097 24 H 4.668927 5.008410 5.750978 5.945803 6.976366 25 H 2.718646 2.804390 3.884983 4.517965 5.744297 26 O 1.421410 2.478114 3.030453 3.023475 4.281166 27 H 1.955507 2.715694 3.287533 3.490549 4.662087 28 H 1.094603 2.103565 3.469191 4.112162 5.488851 6 7 8 9 10 6 C 0.000000 7 C 1.394202 0.000000 8 C 2.407286 1.386639 0.000000 9 H 3.392576 2.149434 1.082161 0.000000 10 H 2.152299 1.083193 2.143995 2.478095 0.000000 11 H 1.083492 2.151444 3.388914 4.288934 2.479499 12 H 2.149753 3.394850 3.864519 4.946597 4.290611 13 H 3.385543 3.867342 3.398512 4.287938 4.950507 14 O 4.993647 4.175468 2.794416 2.469482 4.826417 15 C 5.763875 5.726681 4.684794 5.066594 6.715515 16 C 6.304935 6.117058 5.037305 5.253402 7.012063 17 C 7.126309 7.084373 6.139861 6.421946 7.976964 18 C 7.446109 7.649661 6.838522 7.290153 8.615933 19 C 6.997643 7.344699 6.585636 7.158863 8.380177 20 C 6.157507 6.415272 5.570647 6.131236 7.466144 21 H 6.098574 6.474991 5.718506 6.358783 7.548138 22 H 7.531659 8.034570 7.385800 8.039514 9.088834 23 H 8.260864 8.524647 7.782649 8.244968 9.471352 24 H 7.743604 7.605989 6.665527 6.839653 8.416618 25 H 6.360826 5.938607 4.756947 4.758214 6.727604 26 O 5.250639 5.257831 4.302777 4.761835 6.245783 27 H 5.468494 5.343298 4.367888 4.705897 6.251050 28 H 6.210756 5.812233 4.538430 4.577343 6.672681 11 12 13 14 15 11 H 0.000000 12 H 2.476546 0.000000 13 H 4.277826 2.457944 0.000000 14 O 6.053308 5.725315 3.969879 0.000000 15 C 6.772532 5.224020 2.850175 3.272641 0.000000 16 C 7.302345 6.000672 3.847650 3.337527 1.397660 17 C 8.043236 6.596606 4.646238 4.665001 2.420773 18 C 8.292940 6.512158 4.666268 5.665059 2.801098 19 C 7.834703 5.807518 3.885565 5.626241 2.418302 20 C 7.070367 5.118794 2.881517 4.585449 1.394411 21 H 6.969286 4.871393 2.713111 4.995886 2.146228 22 H 8.288139 6.082792 4.400878 6.619240 3.395945 23 H 9.046168 7.242743 5.590953 6.676216 3.884486 24 H 8.636819 7.379337 5.562435 5.115531 3.398915 25 H 7.382394 6.418080 4.352810 2.713646 2.153481 26 O 6.236309 4.738720 2.485906 3.477861 2.410271 27 H 6.442181 5.194063 3.169925 3.541622 3.236276 28 H 7.284263 6.166633 3.825257 2.403469 2.134906 16 17 18 19 20 16 C 0.000000 17 C 1.390068 0.000000 18 C 2.412632 1.392857 0.000000 19 C 2.776682 2.404221 1.390608 0.000000 20 C 2.406228 2.780956 2.415645 1.393268 0.000000 21 H 3.387323 3.862180 3.393728 2.148531 1.081250 22 H 3.860348 3.388848 2.149220 1.083690 2.145588 23 H 3.394951 2.152435 1.083389 2.151167 3.398231 24 H 2.143914 1.083514 2.151678 3.388688 3.864444 25 H 1.083671 2.143200 3.391223 3.860318 3.390532 26 O 3.712652 4.829410 5.000621 4.126731 2.734078 27 H 4.441699 5.645039 5.908077 5.065712 3.674599 28 H 2.806967 4.110737 4.764710 4.399399 3.213990 21 22 23 24 25 21 H 0.000000 22 H 2.467680 0.000000 23 H 4.289241 2.480411 0.000000 24 H 4.945664 4.288106 2.482296 0.000000 25 H 4.286009 4.943988 4.285377 2.460792 0.000000 26 O 2.346414 4.735324 6.052988 5.800542 4.094146 27 H 3.249133 5.664725 6.968708 6.569215 4.655034 28 H 3.457990 5.288658 5.824956 4.856679 2.759772 26 27 28 26 O 0.000000 27 H 0.964553 0.000000 28 H 2.067969 2.242762 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 -0.631312 1.182122 1.002439 2 6 0 0.602304 1.382866 0.089902 3 6 0 1.655466 0.335966 -0.038919 4 6 0 1.474958 -0.984436 0.390700 5 6 0 2.481014 -1.925035 0.202877 6 6 0 3.681191 -1.556194 -0.397761 7 6 0 3.873457 -0.241793 -0.821061 8 6 0 2.865606 0.694804 -0.648469 9 1 0 3.000938 1.716191 -0.979418 10 1 0 4.807748 0.048170 -1.286172 11 1 0 4.466255 -2.290139 -0.535434 12 1 0 2.328784 -2.946510 0.529308 13 1 0 0.552516 -1.281329 0.866257 14 8 0 0.682942 2.435211 -0.523081 15 6 0 -1.708646 0.361048 0.306578 16 6 0 -2.161895 0.745130 -0.958531 17 6 0 -3.163042 0.024207 -1.599050 18 6 0 -3.727232 -1.090596 -0.983458 19 6 0 -3.283324 -1.474087 0.277364 20 6 0 -2.279636 -0.753039 0.920713 21 1 0 -1.943981 -1.053143 1.903756 22 1 0 -3.718714 -2.337049 0.767379 23 1 0 -4.507588 -1.652567 -1.482421 24 1 0 -3.503971 0.335202 -2.579382 25 1 0 -1.733313 1.613388 -1.445140 26 8 0 -0.308457 0.592312 2.254754 27 1 0 0.201138 1.227791 2.771322 28 1 0 -1.019146 2.194035 1.156620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9451371 0.3405985 0.3157838 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 1010.6904264062 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= 1.11D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001715 0.000148 0.000016 Ang= 0.20 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= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 536 499. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 2089 2047. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368814793 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000077264 -0.000086727 0.000009562 2 6 0.000128452 -0.000094678 0.000031720 3 6 -0.000114542 0.000083252 -0.000096943 4 6 0.000104948 -0.000011578 0.000009616 5 6 -0.000040708 0.000006468 -0.000034894 6 6 0.000013696 -0.000013560 0.000019556 7 6 -0.000031893 0.000016155 -0.000003790 8 6 0.000088914 -0.000010614 0.000049613 9 1 -0.000007280 0.000002108 -0.000012795 10 1 0.000001324 -0.000005688 -0.000001814 11 1 0.000004211 0.000003393 -0.000002831 12 1 0.000001881 -0.000001090 0.000002211 13 1 0.000007117 -0.000010945 0.000035549 14 8 -0.000077555 0.000076755 0.000031333 15 6 0.000091225 -0.000129084 -0.000086768 16 6 -0.000021340 0.000056627 0.000047959 17 6 -0.000028705 -0.000018599 0.000031546 18 6 0.000017897 -0.000016566 -0.000021628 19 6 0.000002262 0.000027101 -0.000002853 20 6 -0.000023123 0.000042394 0.000052898 21 1 -0.000008509 -0.000018762 0.000010598 22 1 -0.000003850 0.000000720 -0.000001875 23 1 0.000002850 -0.000009061 -0.000006873 24 1 0.000003010 -0.000004260 0.000009416 25 1 -0.000016608 0.000002583 -0.000002948 26 8 -0.000034164 0.000077048 -0.000061854 27 1 0.000007850 0.000010433 0.000000160 28 1 0.000009905 0.000026172 -0.000003873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129084 RMS 0.000045171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138389 RMS 0.000032914 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 8 9 10 11 12 13 DE= -3.21D-06 DEPred=-1.92D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.6128D+00 5.6906D-02 Trust test= 1.67D+00 RLast= 1.90D-02 DXMaxT set to 9.59D-01 ITU= 1 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00268 0.00560 0.01106 0.01645 Eigenvalues --- 0.01880 0.02078 0.02116 0.02135 0.02166 Eigenvalues --- 0.02177 0.02182 0.02190 0.02191 0.02194 Eigenvalues --- 0.02195 0.02197 0.02204 0.02206 0.02213 Eigenvalues --- 0.02225 0.02261 0.03395 0.06241 0.07455 Eigenvalues --- 0.08183 0.15668 0.15838 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16034 0.16197 0.18782 0.20900 0.21989 Eigenvalues --- 0.22009 0.22036 0.22161 0.23069 0.23526 Eigenvalues --- 0.24030 0.25353 0.26242 0.28360 0.31222 Eigenvalues --- 0.32936 0.34328 0.35077 0.35550 0.35554 Eigenvalues --- 0.35573 0.35600 0.35612 0.35624 0.35655 Eigenvalues --- 0.35743 0.35838 0.39361 0.40335 0.42286 Eigenvalues --- 0.42433 0.42677 0.44032 0.45754 0.46179 Eigenvalues --- 0.46622 0.46821 0.46985 0.47075 0.47334 Eigenvalues --- 0.47977 0.54324 0.95518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.12739603D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90544 -0.82030 -0.36530 0.43711 -0.12617 RFO-DIIS coefs: -0.04783 0.01705 Iteration 1 RMS(Cart)= 0.00434723 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92440 0.00005 0.00018 -0.00000 0.00018 2.92458 R2 2.87775 -0.00005 -0.00016 0.00008 -0.00008 2.87767 R3 2.68608 -0.00007 -0.00022 -0.00001 -0.00023 2.68584 R4 2.06850 -0.00001 -0.00004 -0.00001 -0.00005 2.06845 R5 2.81673 -0.00002 -0.00067 0.00040 -0.00027 2.81646 R6 2.30646 0.00011 0.00028 -0.00007 0.00021 2.30667 R7 2.64603 0.00007 0.00050 -0.00027 0.00024 2.64627 R8 2.64882 0.00004 0.00011 0.00004 0.00014 2.64897 R9 2.62675 -0.00003 -0.00018 0.00005 -0.00013 2.62662 R10 2.03985 -0.00004 -0.00004 -0.00005 -0.00009 2.03976 R11 2.63021 0.00001 0.00016 -0.00011 0.00006 2.63026 R12 2.04679 -0.00000 -0.00003 0.00003 -0.00000 2.04679 R13 2.63466 -0.00000 -0.00009 0.00008 -0.00001 2.63465 R14 2.04750 0.00000 0.00001 -0.00001 -0.00000 2.04750 R15 2.62037 -0.00003 -0.00019 0.00008 -0.00011 2.62026 R16 2.04694 -0.00000 -0.00001 0.00000 -0.00001 2.04693 R17 2.04499 0.00000 0.00007 -0.00007 0.00000 2.04499 R18 2.64119 0.00004 0.00031 -0.00009 0.00021 2.64141 R19 2.63505 -0.00007 -0.00036 0.00009 -0.00027 2.63479 R20 2.62685 -0.00003 0.00003 -0.00012 -0.00009 2.62676 R21 2.04784 0.00001 -0.00001 0.00002 0.00001 2.04785 R22 2.63212 0.00004 0.00012 -0.00001 0.00012 2.63224 R23 2.04754 -0.00000 -0.00002 0.00001 -0.00001 2.04754 R24 2.62787 -0.00002 -0.00007 0.00001 -0.00006 2.62780 R25 2.04731 -0.00000 0.00000 -0.00001 -0.00000 2.04730 R26 2.63290 0.00001 0.00003 0.00001 0.00004 2.63293 R27 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R28 2.04327 0.00002 0.00009 -0.00004 0.00005 2.04332 R29 1.82274 -0.00001 -0.00016 0.00013 -0.00003 1.82272 A1 1.94383 -0.00013 -0.00152 0.00044 -0.00108 1.94275 A2 1.97392 0.00014 0.00085 -0.00012 0.00072 1.97464 A3 1.81892 0.00001 0.00034 -0.00009 0.00025 1.81917 A4 1.91723 -0.00003 0.00003 -0.00023 -0.00020 1.91704 A5 1.88825 0.00004 0.00037 -0.00031 0.00007 1.88831 A6 1.91769 -0.00002 -0.00006 0.00031 0.00025 1.91795 A7 2.12127 0.00010 0.00035 -0.00003 0.00032 2.12159 A8 2.04954 -0.00007 -0.00029 -0.00004 -0.00033 2.04920 A9 2.11238 -0.00003 -0.00005 0.00007 0.00001 2.11239 A10 2.14685 0.00011 0.00077 -0.00031 0.00046 2.14731 A11 2.05757 -0.00004 -0.00025 0.00018 -0.00007 2.05750 A12 2.07845 -0.00006 -0.00052 0.00013 -0.00039 2.07807 A13 2.09826 0.00001 0.00005 0.00006 0.00011 2.09837 A14 2.09983 0.00001 0.00032 -0.00025 0.00007 2.09990 A15 2.08508 -0.00002 -0.00037 0.00019 -0.00018 2.08491 A16 2.09797 0.00002 0.00018 -0.00006 0.00012 2.09809 A17 2.08946 -0.00001 0.00008 -0.00009 -0.00000 2.08946 A18 2.09575 -0.00001 -0.00027 0.00015 -0.00012 2.09563 A19 2.09413 -0.00001 -0.00010 -0.00000 -0.00010 2.09402 A20 2.09453 0.00000 0.00012 -0.00010 0.00002 2.09454 A21 2.09453 0.00001 -0.00002 0.00011 0.00009 2.09462 A22 2.09296 -0.00000 -0.00012 0.00007 -0.00005 2.09291 A23 2.09634 0.00000 -0.00003 0.00005 0.00002 2.09636 A24 2.09387 0.00000 0.00015 -0.00012 0.00003 2.09391 A25 2.10448 0.00005 0.00050 -0.00020 0.00031 2.10479 A26 2.07440 -0.00004 -0.00060 0.00024 -0.00036 2.07404 A27 2.10430 -0.00001 0.00010 -0.00005 0.00005 2.10435 A28 2.08848 -0.00009 -0.00099 0.00044 -0.00055 2.08793 A29 2.11673 0.00006 0.00097 -0.00050 0.00047 2.11721 A30 2.07764 0.00003 0.00004 0.00005 0.00009 2.07773 A31 2.10380 -0.00003 -0.00005 -0.00005 -0.00009 2.10370 A32 2.09252 0.00001 0.00013 -0.00006 0.00006 2.09258 A33 2.08686 0.00001 -0.00008 0.00011 0.00003 2.08689 A34 2.09806 0.00000 -0.00005 0.00005 -0.00000 2.09806 A35 2.08824 -0.00001 -0.00004 -0.00000 -0.00004 2.08820 A36 2.09688 0.00001 0.00008 -0.00004 0.00004 2.09692 A37 2.08533 -0.00000 -0.00004 0.00005 0.00001 2.08534 A38 2.09830 0.00001 0.00029 -0.00016 0.00013 2.09843 A39 2.09955 -0.00001 -0.00025 0.00011 -0.00014 2.09941 A40 2.10122 -0.00000 0.00010 -0.00010 -0.00000 2.10122 A41 2.09592 0.00000 -0.00017 0.00014 -0.00003 2.09589 A42 2.08604 0.00000 0.00007 -0.00004 0.00003 2.08607 A43 2.10029 -0.00000 -0.00000 -0.00000 -0.00000 2.10029 A44 2.08870 -0.00002 -0.00038 0.00018 -0.00019 2.08851 A45 2.09417 0.00002 0.00038 -0.00018 0.00020 2.09437 A46 1.89490 -0.00000 0.00068 -0.00057 0.00011 1.89501 D1 -1.43307 0.00004 0.00329 0.00015 0.00345 -1.42963 D2 1.70946 0.00000 0.00156 0.00028 0.00184 1.71130 D3 0.73610 0.00000 0.00280 0.00010 0.00289 0.73899 D4 -2.40455 -0.00004 0.00106 0.00023 0.00129 -2.40326 D5 2.81822 0.00006 0.00339 0.00035 0.00374 2.82196 D6 -0.32244 0.00002 0.00165 0.00048 0.00214 -0.32030 D7 -0.91844 0.00003 -0.00010 -0.00125 -0.00135 -0.91979 D8 2.25098 0.00002 -0.00119 -0.00081 -0.00200 2.24898 D9 -3.11924 -0.00003 -0.00012 -0.00123 -0.00135 -3.12059 D10 0.05018 -0.00004 -0.00121 -0.00080 -0.00201 0.04818 D11 1.07062 -0.00001 -0.00029 -0.00130 -0.00158 1.06903 D12 -2.04314 -0.00002 -0.00138 -0.00086 -0.00224 -2.04538 D13 1.20026 0.00006 0.00036 -0.00024 0.00012 1.20038 D14 -2.89931 -0.00004 -0.00098 0.00007 -0.00092 -2.90022 D15 -0.82399 -0.00003 -0.00055 -0.00026 -0.00080 -0.82479 D16 0.25871 -0.00002 -0.00383 -0.00080 -0.00463 0.25407 D17 -2.90996 -0.00003 -0.00397 -0.00049 -0.00447 -2.91442 D18 -2.88386 0.00002 -0.00203 -0.00094 -0.00297 -2.88683 D19 0.23067 0.00001 -0.00218 -0.00063 -0.00281 0.22786 D20 3.10507 -0.00000 -0.00044 0.00067 0.00023 3.10529 D21 -0.03186 -0.00001 -0.00077 0.00045 -0.00032 -0.03219 D22 -0.00915 0.00001 -0.00030 0.00036 0.00006 -0.00909 D23 3.13711 -0.00000 -0.00063 0.00014 -0.00050 3.13661 D24 -3.11919 -0.00000 0.00038 -0.00050 -0.00012 -3.11931 D25 0.02556 0.00000 0.00046 -0.00050 -0.00004 0.02552 D26 -0.00357 -0.00001 0.00027 -0.00022 0.00005 -0.00352 D27 3.14117 -0.00000 0.00034 -0.00021 0.00013 3.14130 D28 0.01467 -0.00000 0.00004 -0.00022 -0.00018 0.01450 D29 -3.13079 -0.00000 0.00032 -0.00045 -0.00012 -3.13092 D30 -3.13154 0.00000 0.00037 -0.00000 0.00037 -3.13117 D31 0.00618 0.00000 0.00065 -0.00023 0.00042 0.00660 D32 -0.00744 -0.00000 0.00025 -0.00006 0.00019 -0.00725 D33 3.13308 0.00000 0.00022 -0.00001 0.00021 3.13329 D34 3.13804 -0.00000 -0.00003 0.00017 0.00014 3.13818 D35 -0.00463 0.00000 -0.00006 0.00022 0.00015 -0.00447 D36 -0.00526 0.00000 -0.00028 0.00020 -0.00009 -0.00535 D37 3.13853 -0.00000 -0.00050 0.00027 -0.00023 3.13830 D38 3.13740 -0.00000 -0.00025 0.00015 -0.00010 3.13730 D39 -0.00199 -0.00000 -0.00047 0.00022 -0.00025 -0.00224 D40 0.01077 0.00000 0.00002 -0.00006 -0.00004 0.01073 D41 -3.13403 -0.00000 -0.00005 -0.00007 -0.00012 -3.13415 D42 -3.13302 0.00000 0.00024 -0.00013 0.00011 -3.13291 D43 0.00536 0.00000 0.00016 -0.00014 0.00003 0.00539 D44 -3.11950 -0.00001 -0.00098 0.00024 -0.00074 -3.12024 D45 0.01878 -0.00001 -0.00136 0.00040 -0.00096 0.01783 D46 -0.00512 0.00000 0.00011 -0.00020 -0.00009 -0.00521 D47 3.13317 -0.00000 -0.00028 -0.00003 -0.00031 3.13286 D48 3.11863 0.00001 0.00068 -0.00012 0.00057 3.11920 D49 -0.01657 0.00001 0.00050 -0.00002 0.00048 -0.01609 D50 0.00470 -0.00000 -0.00038 0.00031 -0.00007 0.00463 D51 -3.13050 -0.00000 -0.00057 0.00040 -0.00016 -3.13066 D52 0.00144 0.00000 0.00013 0.00003 0.00016 0.00160 D53 3.14087 0.00000 0.00051 -0.00024 0.00028 3.14115 D54 -3.13686 0.00000 0.00051 -0.00013 0.00038 -3.13648 D55 0.00257 0.00001 0.00089 -0.00040 0.00050 0.00307 D56 0.00269 -0.00000 -0.00010 0.00002 -0.00007 0.00262 D57 3.14148 -0.00000 -0.00040 0.00027 -0.00013 3.14135 D58 -3.13673 -0.00000 -0.00048 0.00029 -0.00018 -3.13692 D59 0.00206 -0.00000 -0.00079 0.00054 -0.00025 0.00181 D60 -0.00310 -0.00000 -0.00018 0.00009 -0.00009 -0.00320 D61 3.13652 0.00000 -0.00002 -0.00004 -0.00005 3.13647 D62 3.14129 -0.00000 0.00013 -0.00016 -0.00003 3.14126 D63 -0.00227 -0.00000 0.00029 -0.00028 0.00001 -0.00226 D64 -0.00062 0.00000 0.00043 -0.00026 0.00017 -0.00045 D65 3.13456 0.00000 0.00060 -0.00035 0.00025 3.13482 D66 -3.14025 0.00000 0.00026 -0.00013 0.00013 -3.14013 D67 -0.00507 0.00000 0.00044 -0.00022 0.00022 -0.00486 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017067 0.001800 NO RMS Displacement 0.004347 0.001200 NO Predicted change in Energy=-4.927511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164852 0.242165 0.165012 2 6 0 0.326243 0.505600 1.681483 3 6 0 1.525202 0.035374 2.431620 4 6 0 2.698372 -0.397850 1.801573 5 6 0 3.797946 -0.783840 2.559139 6 6 0 3.734319 -0.758711 3.949332 7 6 0 2.567729 -0.337111 4.585813 8 6 0 1.474615 0.062643 3.832214 9 1 0 0.566262 0.398337 4.315204 10 1 0 2.514782 -0.319600 5.667564 11 1 0 4.590803 -1.067635 4.536657 12 1 0 4.704571 -1.108092 2.063122 13 1 0 2.757834 -0.431284 0.724335 14 8 0 -0.568403 1.116376 2.244078 15 6 0 0.933596 1.265974 -0.659460 16 6 0 0.730802 2.629977 -0.431117 17 6 0 1.403526 3.580690 -1.189895 18 6 0 2.287660 3.181902 -2.189645 19 6 0 2.489126 1.826135 -2.424174 20 6 0 1.816244 0.871720 -1.664191 21 1 0 1.972902 -0.180788 -1.856152 22 1 0 3.171137 1.504957 -3.202691 23 1 0 2.811990 3.922603 -2.781394 24 1 0 1.235160 4.634226 -1.000925 25 1 0 0.041699 2.951804 0.340839 26 8 0 0.548852 -1.071690 -0.217590 27 1 0 -0.089448 -1.696597 0.146280 28 1 0 -0.904077 0.386746 -0.020945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547621 0.000000 3 C 2.651570 1.490409 0.000000 4 C 3.083289 2.541188 1.400347 0.000000 5 C 4.470335 3.806002 2.419243 1.389949 0.000000 6 C 5.297539 4.284460 2.795392 2.411696 1.391875 7 C 5.064864 3.764246 2.422014 2.787965 2.412551 8 C 3.898215 2.478026 1.401773 2.415189 2.781208 9 H 4.172483 2.646809 2.144574 3.390892 3.863300 10 H 6.009645 4.621634 3.402442 3.871139 3.394751 11 H 6.357350 5.367826 3.878882 3.392727 2.149358 12 H 5.102456 4.681816 3.398778 2.144222 1.083116 13 H 2.736773 2.776062 2.156844 1.079396 2.138372 14 O 2.371587 1.220636 2.363666 3.627742 4.772325 15 C 1.522796 2.535165 3.379223 3.455347 4.771333 16 C 2.525335 3.023198 3.944401 4.245465 5.477513 17 C 3.809965 4.342986 5.069461 5.143372 6.231984 18 C 4.323515 5.098567 5.642524 5.377093 6.368597 19 C 3.822969 4.824759 5.264477 4.779836 5.775673 20 C 2.543505 3.680718 4.190447 3.794927 4.950206 21 H 2.744638 3.962004 4.316497 3.735287 4.815522 22 H 4.687624 5.739974 6.050970 5.374648 6.231386 23 H 5.406873 6.145903 6.628868 6.299429 7.186376 24 H 4.668529 5.006695 5.745949 5.942791 6.971181 25 H 2.718130 2.803963 3.883003 4.517946 5.743282 26 O 1.421286 2.478685 3.032683 3.025147 4.283654 27 H 1.955458 2.716491 3.290835 3.492660 4.665495 28 H 1.094575 2.103824 3.469860 4.112760 5.489638 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407197 1.386582 0.000000 9 H 3.392522 2.149414 1.082163 0.000000 10 H 2.152303 1.083188 2.143960 2.478113 0.000000 11 H 1.083490 2.151491 3.388863 4.288945 2.479591 12 H 2.149707 3.394771 3.864313 4.946392 4.290559 13 H 3.385460 3.867301 3.398460 4.287843 4.950461 14 O 4.993722 4.175125 2.794004 2.468321 4.825797 15 C 5.760586 5.723037 4.681436 5.063102 6.711589 16 C 6.300210 6.111260 5.031944 5.247366 7.005462 17 C 7.118612 7.075544 6.132152 6.413618 7.966925 18 C 7.436954 7.639942 6.830345 7.281793 8.605105 19 C 6.989529 7.336602 6.578870 7.152289 8.371444 20 C 6.152150 6.410035 5.566128 6.126966 7.460686 21 H 6.094278 6.471257 5.715335 6.356072 7.544482 22 H 7.522819 8.026089 7.378913 8.032978 9.079716 23 H 8.250337 8.513551 7.773524 8.235621 9.458833 24 H 7.735283 7.596155 6.657023 6.830183 8.405152 25 H 6.358033 5.934441 4.752916 4.752993 6.722517 26 O 5.254369 5.261953 4.306351 4.765239 6.250245 27 H 5.473941 5.349602 4.373480 4.711543 6.258012 28 H 6.212075 5.813744 4.539830 4.578670 6.674328 11 12 13 14 15 11 H 0.000000 12 H 2.476480 0.000000 13 H 4.277677 2.457683 0.000000 14 O 6.053366 5.725841 3.970986 0.000000 15 C 6.769086 5.221962 2.850161 3.272448 0.000000 16 C 7.297310 5.998769 3.849058 3.337003 1.397773 17 C 8.034865 6.592699 4.646973 4.664067 2.420765 18 C 8.282885 6.506269 4.665561 5.664044 2.801024 19 C 7.825863 5.801182 3.883459 5.625373 2.418196 20 C 7.064687 5.114191 2.879143 4.584863 1.394270 21 H 6.964762 4.866479 2.708833 4.995273 2.146008 22 H 8.278357 6.075215 4.397884 6.618342 3.395840 23 H 9.034408 7.235958 5.590116 6.675128 3.884410 24 H 8.627652 7.375596 5.563672 5.114504 3.398920 25 H 7.379373 6.418052 4.355427 2.713548 2.153625 26 O 6.240213 4.740567 2.485346 3.477887 2.409969 27 H 6.447927 5.196464 3.168939 3.541606 3.236150 28 H 7.285648 6.167236 3.825468 2.403199 2.134897 16 17 18 19 20 16 C 0.000000 17 C 1.390020 0.000000 18 C 2.412644 1.392920 0.000000 19 C 2.776714 2.404253 1.390574 0.000000 20 C 2.406268 2.780973 2.415632 1.393289 0.000000 21 H 3.387320 3.862227 3.393814 2.148692 1.081278 22 H 3.860380 3.388874 2.149172 1.083690 2.145625 23 H 3.395000 2.152567 1.083386 2.151051 3.398167 24 H 2.143844 1.083510 2.151756 3.388722 3.864458 25 H 1.083675 2.143179 3.391259 3.860353 3.390562 26 O 3.712282 4.829128 5.000550 4.126872 2.734187 27 H 4.441334 5.644829 5.908210 5.066154 3.675012 28 H 2.805915 4.110079 4.764803 4.400134 3.214903 21 22 23 24 25 21 H 0.000000 22 H 2.467929 0.000000 23 H 4.289284 2.480219 0.000000 24 H 4.945708 4.288135 2.482513 0.000000 25 H 4.285959 4.944022 4.285476 2.460736 0.000000 26 O 2.346595 4.735644 6.052920 5.800181 4.093599 27 H 3.249722 5.665419 6.968861 6.568865 4.654320 28 H 3.459348 5.289733 5.825077 4.855696 2.757699 26 27 28 26 O 0.000000 27 H 0.964539 0.000000 28 H 2.068020 2.243191 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 -0.632512 1.187989 0.999579 2 6 0 0.601930 1.384720 0.087121 3 6 0 1.653766 0.336352 -0.038916 4 6 0 1.474005 -0.981762 0.398384 5 6 0 2.479085 -1.923772 0.212934 6 6 0 3.677758 -1.558946 -0.393200 7 6 0 3.869448 -0.246966 -0.824185 8 6 0 2.862540 0.690965 -0.653800 9 1 0 2.997359 1.710524 -0.990548 10 1 0 4.802590 0.040056 -1.293397 11 1 0 4.461986 -2.294102 -0.529155 12 1 0 2.327359 -2.943354 0.545459 13 1 0 0.553058 -1.275688 0.878551 14 8 0 0.683200 2.434958 -0.529602 15 6 0 -1.707741 0.362603 0.305657 16 6 0 -2.159730 0.741795 -0.961501 17 6 0 -3.158351 0.016776 -1.601235 18 6 0 -3.721388 -1.097123 -0.982816 19 6 0 -3.278780 -1.475560 0.279950 20 6 0 -2.277437 -0.750488 0.922474 21 1 0 -1.942472 -1.046664 1.906974 22 1 0 -3.713341 -2.337713 0.772123 23 1 0 -4.499895 -1.662316 -1.481022 24 1 0 -3.498160 0.323780 -2.583210 25 1 0 -1.732283 1.609482 -1.450131 26 8 0 -0.311628 0.604291 2.255120 27 1 0 0.197110 1.242209 2.769495 28 1 0 -1.021439 2.200306 1.148048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9431741 0.3411195 0.3162352 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 1010.8103171346 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-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001951 0.000152 -0.000086 Ang= 0.22 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= 13906227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1752 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 8.61D-15 for 1306 1280. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815860 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000002254 -0.000022101 -0.000000034 2 6 -0.000003472 0.000014786 -0.000005139 3 6 0.000039100 -0.000008981 0.000005243 4 6 -0.000018769 -0.000008276 -0.000006760 5 6 0.000010106 -0.000002910 0.000023211 6 6 0.000003866 -0.000003039 -0.000009855 7 6 -0.000000312 -0.000000012 -0.000003816 8 6 -0.000011918 0.000010217 0.000000666 9 1 0.000003248 0.000001037 0.000006931 10 1 0.000000680 0.000003753 -0.000000026 11 1 0.000001290 -0.000001512 -0.000001891 12 1 -0.000001843 -0.000001441 -0.000005931 13 1 -0.000003157 0.000007068 0.000006039 14 8 0.000005957 -0.000020510 -0.000003972 15 6 -0.000005052 0.000028975 0.000000122 16 6 0.000000526 0.000005431 -0.000016609 17 6 -0.000005736 -0.000005661 0.000008066 18 6 0.000002894 -0.000009986 -0.000005918 19 6 0.000003526 0.000009966 -0.000010396 20 6 0.000001070 -0.000011636 0.000022869 21 1 -0.000000512 0.000001757 -0.000010708 22 1 -0.000003302 -0.000002138 0.000000075 23 1 -0.000000868 0.000004094 0.000004109 24 1 -0.000000776 0.000001802 -0.000004776 25 1 -0.000000214 -0.000004430 0.000005394 26 8 -0.000007738 0.000015139 -0.000020486 27 1 -0.000003621 -0.000008460 0.000012302 28 1 -0.000002720 0.000007069 0.000011292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039100 RMS 0.000009924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049102 RMS 0.000007802 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 8 9 10 11 12 13 14 DE= -1.07D-06 DEPred=-4.93D-07 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.6128D+00 3.4281D-02 Trust test= 2.17D+00 RLast= 1.14D-02 DXMaxT set to 9.59D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00241 0.00450 0.01002 0.01642 Eigenvalues --- 0.01876 0.02086 0.02108 0.02140 0.02166 Eigenvalues --- 0.02180 0.02184 0.02190 0.02192 0.02194 Eigenvalues --- 0.02196 0.02204 0.02204 0.02207 0.02219 Eigenvalues --- 0.02241 0.02264 0.03614 0.06248 0.07317 Eigenvalues --- 0.08152 0.15752 0.15911 0.15992 0.15996 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16114 0.16302 0.18889 0.20758 0.21977 Eigenvalues --- 0.22007 0.22047 0.22154 0.23273 0.23560 Eigenvalues --- 0.24068 0.25271 0.26574 0.28533 0.31537 Eigenvalues --- 0.33469 0.34344 0.35105 0.35554 0.35559 Eigenvalues --- 0.35573 0.35602 0.35622 0.35641 0.35701 Eigenvalues --- 0.35750 0.35843 0.38764 0.40571 0.42227 Eigenvalues --- 0.42499 0.42901 0.43763 0.46003 0.46205 Eigenvalues --- 0.46601 0.46807 0.47077 0.47144 0.47400 Eigenvalues --- 0.47978 0.54426 0.96129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.39598661D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.18559 -0.07055 -0.07583 -0.04550 -0.01366 RFO-DIIS coefs: 0.01995 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086350 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92458 0.00001 0.00010 -0.00004 0.00006 2.92464 R2 2.87767 0.00002 -0.00006 0.00005 -0.00001 2.87765 R3 2.68584 -0.00001 -0.00008 0.00003 -0.00005 2.68579 R4 2.06845 0.00000 0.00000 0.00001 0.00001 2.06846 R5 2.81646 0.00002 -0.00017 0.00015 -0.00002 2.81644 R6 2.30667 -0.00002 0.00009 -0.00007 0.00001 2.30668 R7 2.64627 -0.00002 0.00014 -0.00011 0.00003 2.64630 R8 2.64897 0.00000 0.00003 -0.00002 0.00002 2.64898 R9 2.62662 0.00001 -0.00005 0.00006 0.00000 2.62663 R10 2.03976 -0.00001 -0.00004 0.00001 -0.00003 2.03974 R11 2.63026 -0.00001 0.00003 -0.00003 -0.00000 2.63026 R12 2.04679 0.00000 -0.00001 0.00000 -0.00000 2.04679 R13 2.63465 0.00000 -0.00002 0.00002 0.00000 2.63465 R14 2.04750 -0.00000 0.00000 -0.00000 0.00000 2.04750 R15 2.62026 -0.00000 -0.00004 0.00002 -0.00002 2.62024 R16 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R17 2.04499 0.00000 0.00001 0.00000 0.00001 2.04500 R18 2.64141 -0.00001 0.00007 -0.00007 0.00000 2.64141 R19 2.63479 0.00000 -0.00009 0.00007 -0.00002 2.63477 R20 2.62676 -0.00001 -0.00000 -0.00001 -0.00001 2.62675 R21 2.04785 0.00000 0.00000 0.00001 0.00001 2.04786 R22 2.63224 0.00000 0.00003 -0.00001 0.00002 2.63225 R23 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R24 2.62780 -0.00001 -0.00002 0.00000 -0.00001 2.62779 R25 2.04730 0.00000 -0.00000 0.00000 0.00000 2.04730 R26 2.63293 0.00001 0.00001 0.00001 0.00002 2.63295 R27 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R28 2.04332 0.00000 0.00002 -0.00001 0.00001 2.04333 R29 1.82272 0.00001 -0.00002 0.00003 0.00001 1.82273 A1 1.94275 0.00000 -0.00038 0.00021 -0.00017 1.94258 A2 1.97464 0.00001 0.00037 -0.00013 0.00024 1.97488 A3 1.81917 -0.00001 0.00010 -0.00013 -0.00002 1.81914 A4 1.91704 -0.00000 -0.00003 -0.00001 -0.00004 1.91700 A5 1.88831 0.00000 -0.00004 -0.00000 -0.00004 1.88827 A6 1.91795 0.00000 -0.00003 0.00005 0.00002 1.91797 A7 2.12159 0.00005 0.00011 0.00006 0.00017 2.12176 A8 2.04920 -0.00003 -0.00011 0.00002 -0.00009 2.04911 A9 2.11239 -0.00002 0.00000 -0.00008 -0.00008 2.11231 A10 2.14731 0.00002 0.00014 -0.00004 0.00010 2.14741 A11 2.05750 -0.00002 0.00000 -0.00008 -0.00007 2.05743 A12 2.07807 0.00001 -0.00015 0.00012 -0.00003 2.07804 A13 2.09837 -0.00000 0.00004 -0.00004 0.00000 2.09838 A14 2.09990 -0.00000 0.00005 -0.00005 0.00000 2.09990 A15 2.08491 0.00001 -0.00009 0.00008 -0.00001 2.08490 A16 2.09809 0.00000 0.00002 -0.00002 0.00001 2.09810 A17 2.08946 -0.00001 0.00004 -0.00005 -0.00001 2.08945 A18 2.09563 0.00000 -0.00006 0.00006 0.00000 2.09563 A19 2.09402 -0.00000 -0.00002 0.00001 -0.00001 2.09402 A20 2.09454 0.00000 0.00001 -0.00001 0.00000 2.09455 A21 2.09462 0.00000 0.00000 -0.00000 0.00000 2.09462 A22 2.09291 0.00000 -0.00002 0.00002 0.00000 2.09291 A23 2.09636 0.00000 -0.00001 0.00002 0.00001 2.09637 A24 2.09391 -0.00000 0.00004 -0.00004 -0.00001 2.09390 A25 2.10479 -0.00000 0.00012 -0.00010 0.00002 2.10482 A26 2.07404 0.00001 -0.00015 0.00014 -0.00001 2.07403 A27 2.10435 -0.00000 0.00003 -0.00004 -0.00001 2.10434 A28 2.08793 0.00001 -0.00029 0.00017 -0.00012 2.08781 A29 2.11721 -0.00001 0.00028 -0.00017 0.00011 2.11732 A30 2.07773 -0.00000 0.00002 -0.00000 0.00002 2.07775 A31 2.10370 0.00000 -0.00001 -0.00000 -0.00001 2.10370 A32 2.09258 -0.00001 0.00004 -0.00007 -0.00002 2.09256 A33 2.08689 0.00001 -0.00004 0.00007 0.00003 2.08692 A34 2.09806 0.00000 -0.00002 0.00002 -0.00000 2.09806 A35 2.08820 0.00000 -0.00001 0.00002 0.00001 2.08821 A36 2.09692 -0.00000 0.00002 -0.00004 -0.00001 2.09691 A37 2.08534 0.00000 -0.00000 0.00000 0.00000 2.08535 A38 2.09843 -0.00001 0.00006 -0.00007 -0.00001 2.09842 A39 2.09941 0.00001 -0.00006 0.00006 0.00000 2.09942 A40 2.10122 -0.00000 0.00002 -0.00003 -0.00000 2.10122 A41 2.09589 0.00000 -0.00004 0.00004 0.00000 2.09590 A42 2.08607 -0.00000 0.00001 -0.00001 -0.00000 2.08607 A43 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A44 2.08851 0.00001 -0.00008 0.00010 0.00002 2.08853 A45 2.09437 -0.00001 0.00009 -0.00011 -0.00002 2.09435 A46 1.89501 0.00000 0.00011 -0.00005 0.00006 1.89506 D1 -1.42963 -0.00001 0.00068 -0.00056 0.00011 -1.42951 D2 1.71130 -0.00000 0.00011 -0.00009 0.00002 1.71132 D3 0.73899 -0.00000 0.00062 -0.00051 0.00011 0.73911 D4 -2.40326 0.00000 0.00005 -0.00004 0.00002 -2.40325 D5 2.82196 -0.00000 0.00084 -0.00059 0.00025 2.82221 D6 -0.32030 0.00000 0.00027 -0.00012 0.00016 -0.32014 D7 -0.91979 0.00000 -0.00036 -0.00016 -0.00051 -0.92030 D8 2.24898 0.00000 -0.00058 -0.00010 -0.00067 2.24831 D9 -3.12059 -0.00001 -0.00054 -0.00014 -0.00068 -3.12127 D10 0.04818 -0.00001 -0.00076 -0.00008 -0.00083 0.04734 D11 1.06903 -0.00001 -0.00046 -0.00020 -0.00066 1.06838 D12 -2.04538 -0.00001 -0.00068 -0.00014 -0.00081 -2.04620 D13 1.20038 -0.00001 -0.00144 -0.00020 -0.00164 1.19874 D14 -2.90022 -0.00000 -0.00170 -0.00002 -0.00172 -2.90194 D15 -0.82479 -0.00000 -0.00178 0.00000 -0.00177 -0.82656 D16 0.25407 -0.00001 -0.00066 -0.00027 -0.00092 0.25315 D17 -2.91442 -0.00001 -0.00067 -0.00024 -0.00091 -2.91533 D18 -2.88683 -0.00001 -0.00007 -0.00076 -0.00082 -2.88765 D19 0.22786 -0.00001 -0.00008 -0.00073 -0.00081 0.22705 D20 3.10529 0.00000 -0.00010 0.00016 0.00006 3.10535 D21 -0.03219 0.00000 -0.00022 0.00029 0.00006 -0.03212 D22 -0.00909 0.00000 -0.00009 0.00013 0.00005 -0.00904 D23 3.13661 0.00000 -0.00021 0.00026 0.00005 3.13667 D24 -3.11931 -0.00000 0.00008 -0.00012 -0.00003 -3.11934 D25 0.02552 -0.00000 0.00010 -0.00014 -0.00004 0.02548 D26 -0.00352 -0.00000 0.00008 -0.00009 -0.00002 -0.00354 D27 3.14130 -0.00000 0.00010 -0.00012 -0.00002 3.14128 D28 0.01450 -0.00000 0.00002 -0.00005 -0.00003 0.01447 D29 -3.13092 -0.00000 0.00005 -0.00007 -0.00001 -3.13093 D30 -3.13117 -0.00000 0.00014 -0.00018 -0.00003 -3.13121 D31 0.00660 -0.00000 0.00018 -0.00019 -0.00002 0.00658 D32 -0.00725 -0.00000 0.00006 -0.00008 -0.00002 -0.00727 D33 3.13329 0.00000 0.00004 -0.00002 0.00002 3.13331 D34 3.13818 -0.00000 0.00003 -0.00006 -0.00004 3.13814 D35 -0.00447 0.00000 0.00000 -0.00000 0.00000 -0.00447 D36 -0.00535 0.00000 -0.00007 0.00012 0.00005 -0.00530 D37 3.13830 0.00000 -0.00011 0.00015 0.00004 3.13834 D38 3.13730 0.00000 -0.00005 0.00006 0.00001 3.13732 D39 -0.00224 0.00000 -0.00009 0.00009 0.00000 -0.00223 D40 0.01073 -0.00000 -0.00000 -0.00003 -0.00003 0.01070 D41 -3.13415 -0.00000 -0.00002 -0.00001 -0.00003 -3.13418 D42 -3.13291 -0.00000 0.00004 -0.00007 -0.00002 -3.13294 D43 0.00539 -0.00000 0.00002 -0.00004 -0.00002 0.00537 D44 -3.12024 0.00000 -0.00021 0.00008 -0.00013 -3.12037 D45 0.01783 0.00000 -0.00027 0.00015 -0.00011 0.01771 D46 -0.00521 -0.00000 0.00001 0.00002 0.00002 -0.00518 D47 3.13286 0.00000 -0.00005 0.00009 0.00004 3.13290 D48 3.11920 -0.00000 0.00014 -0.00006 0.00009 3.11928 D49 -0.01609 0.00000 -0.00000 0.00017 0.00017 -0.01592 D50 0.00463 0.00000 -0.00007 0.00000 -0.00007 0.00456 D51 -3.13066 0.00000 -0.00021 0.00023 0.00001 -3.13065 D52 0.00160 -0.00000 0.00006 -0.00005 0.00001 0.00161 D53 3.14115 -0.00000 0.00012 -0.00012 -0.00000 3.14115 D54 -3.13648 -0.00000 0.00012 -0.00012 -0.00001 -3.13649 D55 0.00307 -0.00000 0.00017 -0.00019 -0.00002 0.00305 D56 0.00262 0.00000 -0.00007 0.00007 0.00000 0.00262 D57 3.14135 0.00000 -0.00012 0.00011 -0.00001 3.14134 D58 -3.13692 0.00000 -0.00012 0.00014 0.00002 -3.13690 D59 0.00181 0.00000 -0.00018 0.00018 0.00000 0.00181 D60 -0.00320 -0.00000 0.00000 -0.00005 -0.00005 -0.00324 D61 3.13647 -0.00000 0.00004 -0.00006 -0.00002 3.13644 D62 3.14126 -0.00000 0.00006 -0.00009 -0.00003 3.14123 D63 -0.00226 -0.00000 0.00009 -0.00010 -0.00001 -0.00227 D64 -0.00045 0.00000 0.00006 0.00002 0.00008 -0.00037 D65 3.13482 -0.00000 0.00021 -0.00021 -0.00000 3.13482 D66 -3.14013 0.00000 0.00003 0.00002 0.00005 -3.14007 D67 -0.00486 -0.00000 0.00018 -0.00020 -0.00003 -0.00488 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003758 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-6.282146D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164649 0.242010 0.164735 2 6 0 0.326287 0.505336 1.681234 3 6 0 1.525273 0.035177 2.431341 4 6 0 2.698140 -0.399028 1.801375 5 6 0 3.797696 -0.784954 2.559005 6 6 0 3.734379 -0.758753 3.949190 7 6 0 2.568124 -0.336118 4.585597 8 6 0 1.475033 0.063531 3.831935 9 1 0 0.566934 0.399998 4.314875 10 1 0 2.515420 -0.317731 5.667346 11 1 0 4.590852 -1.067613 4.536567 12 1 0 4.704070 -1.109978 2.063036 13 1 0 2.757381 -0.433273 0.724164 14 8 0 -0.568292 1.116153 2.243907 15 6 0 0.933445 1.265914 -0.659558 16 6 0 0.730210 2.629856 -0.431231 17 6 0 1.403027 3.580764 -1.189671 18 6 0 2.287688 3.182237 -2.189071 19 6 0 2.489576 1.826537 -2.423586 20 6 0 1.816636 0.871914 -1.663898 21 1 0 1.973637 -0.180546 -1.855862 22 1 0 3.171981 1.505560 -3.201840 23 1 0 2.812082 3.923098 -2.780564 24 1 0 1.234326 4.634253 -1.000738 25 1 0 0.040697 2.951448 0.340464 26 8 0 0.548385 -1.071758 -0.218330 27 1 0 -0.089064 -1.696855 0.146724 28 1 0 -0.904278 0.386852 -0.021061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547655 0.000000 3 C 2.651713 1.490396 0.000000 4 C 3.083520 2.541259 1.400360 0.000000 5 C 4.470594 3.806049 2.419259 1.389951 0.000000 6 C 5.297792 4.284465 2.795414 2.411701 1.391873 7 C 5.065071 3.764201 2.422028 2.787967 2.412546 8 C 3.898373 2.477968 1.401781 2.415187 2.781194 9 H 4.172584 2.646710 2.144577 3.390895 3.863291 10 H 6.009839 4.621562 3.402450 3.871141 3.394748 11 H 6.357617 5.367832 3.878904 3.392734 2.149359 12 H 5.102721 4.681880 3.398790 2.144218 1.083115 13 H 2.737010 2.776182 2.156847 1.079382 2.138358 14 O 2.371558 1.220644 2.363611 3.627835 4.772352 15 C 1.522789 2.535040 3.379147 3.455773 4.771701 16 C 2.525241 3.023118 3.944465 4.246341 5.478312 17 C 3.809892 4.342778 5.069306 5.144164 6.232696 18 C 4.323498 5.098250 5.642116 5.377508 6.368905 19 C 3.823012 4.824411 5.263950 4.779846 5.775575 20 C 2.543568 3.680411 4.189988 3.794793 4.950021 21 H 2.744777 3.961722 4.315979 3.734705 4.814930 22 H 4.687690 5.739585 6.050323 5.374397 6.230996 23 H 5.406856 6.145560 6.628405 6.299835 7.186666 24 H 4.668440 5.006542 5.745896 5.943779 6.972118 25 H 2.717959 2.804049 3.883345 4.519066 5.744359 26 O 1.421259 2.478890 3.033211 3.025428 4.284141 27 H 1.955477 2.716042 3.290212 3.491523 4.664500 28 H 1.094580 2.103838 3.469967 4.112943 5.489848 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407187 1.386570 0.000000 9 H 3.392513 2.149400 1.082167 0.000000 10 H 2.152307 1.083188 2.143945 2.478086 0.000000 11 H 1.083491 2.151492 3.388853 4.288933 2.479597 12 H 2.149705 3.394766 3.864299 4.946382 4.290558 13 H 3.385447 3.867289 3.398451 4.287844 4.950449 14 O 4.993620 4.174891 2.793747 2.467899 4.825478 15 C 5.760648 5.722791 4.681085 5.062522 6.711207 16 C 6.300460 6.110933 5.031438 5.246375 7.004847 17 C 7.118603 7.074825 6.131284 6.412204 7.965826 18 C 7.436570 7.638953 6.829294 7.280328 8.603774 19 C 6.988958 7.335659 6.577920 7.151114 8.370289 20 C 6.151713 6.409389 5.565461 6.126189 7.459939 21 H 6.093699 6.470705 5.714824 6.355615 7.543939 22 H 7.522011 8.024999 7.377878 8.031784 9.078433 23 H 8.249845 8.512389 7.772329 8.233965 9.457263 24 H 7.735410 7.595443 6.656138 6.828622 8.403969 25 H 6.358599 5.934403 4.752657 4.752133 6.722162 26 O 5.255164 5.262910 4.307226 4.766168 6.251317 27 H 5.473345 5.349379 4.373344 4.711753 6.258003 28 H 6.212282 5.813911 4.539960 4.578753 6.674485 11 12 13 14 15 11 H 0.000000 12 H 2.476483 0.000000 13 H 4.277665 2.457663 0.000000 14 O 6.053255 5.725921 3.971202 0.000000 15 C 6.769172 5.222546 2.851081 3.272271 0.000000 16 C 7.297592 5.999940 3.850599 3.336730 1.397775 17 C 8.034889 6.593941 4.648606 4.663675 2.420756 18 C 8.282511 6.507106 4.666847 5.663623 2.801014 19 C 7.825292 5.801455 3.884172 5.625006 2.418189 20 C 7.064262 5.114216 2.879471 4.584591 1.394259 21 H 6.964184 4.865889 2.708258 4.995092 2.146016 22 H 8.277522 6.075135 4.398236 6.617964 3.395831 23 H 9.033915 7.236846 5.591429 6.674667 3.884401 24 H 8.627821 7.377129 5.565501 5.114116 3.398918 25 H 7.379976 6.419461 4.357056 2.713350 2.153618 26 O 6.241041 4.740865 2.485080 3.478007 2.409910 27 H 6.447347 5.195268 3.167384 3.541307 3.236296 28 H 7.285870 6.167457 3.825665 2.403091 2.134867 16 17 18 19 20 16 C 0.000000 17 C 1.390015 0.000000 18 C 2.412647 1.392929 0.000000 19 C 2.776719 2.404256 1.390567 0.000000 20 C 2.406273 2.780977 2.415634 1.393298 0.000000 21 H 3.387335 3.862235 3.393812 2.148694 1.081282 22 H 3.860384 3.388878 2.149167 1.083689 2.145632 23 H 3.395001 2.152572 1.083387 2.151049 3.398173 24 H 2.143847 1.083510 2.151757 3.388719 3.864461 25 H 1.083681 2.143198 3.391280 3.860364 3.390559 26 O 3.712187 4.829067 5.000547 4.126923 2.734226 27 H 4.441359 5.644958 5.908504 5.066573 3.675407 28 H 2.805505 4.109791 4.764777 4.400349 3.215210 21 22 23 24 25 21 H 0.000000 22 H 2.467922 0.000000 23 H 4.289284 2.480220 0.000000 24 H 4.945716 4.288132 2.482506 0.000000 25 H 4.285964 4.944032 4.285498 2.460773 0.000000 26 O 2.346724 4.735733 6.052930 5.800107 4.093432 27 H 3.250273 5.665929 6.969184 6.568938 4.654148 28 H 3.459889 5.290062 5.825052 4.855287 2.756961 26 27 28 26 O 0.000000 27 H 0.964547 0.000000 28 H 2.068016 2.243783 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 -0.632768 1.187917 0.999967 2 6 0 0.601721 1.384657 0.087517 3 6 0 1.653631 0.336407 -0.038730 4 6 0 1.474526 -0.981561 0.399324 5 6 0 2.479738 -1.923387 0.213649 6 6 0 3.677892 -1.558546 -0.393499 7 6 0 3.868914 -0.246734 -0.825295 8 6 0 2.861891 0.691008 -0.654650 9 1 0 2.996211 1.710437 -0.992001 10 1 0 4.801635 0.040303 -1.295335 11 1 0 4.462220 -2.293560 -0.529644 12 1 0 2.328512 -2.942845 0.546778 13 1 0 0.553996 -1.275512 0.880243 14 8 0 0.682895 2.434928 -0.529177 15 6 0 -1.707802 0.362470 0.305831 16 6 0 -2.159944 0.742163 -0.961124 17 6 0 -3.158281 0.017091 -1.601230 18 6 0 -3.720885 -1.097357 -0.983386 19 6 0 -3.278132 -1.476277 0.279178 20 6 0 -2.277025 -0.751177 0.922058 21 1 0 -1.941955 -1.047747 1.906408 22 1 0 -3.712367 -2.338843 0.770912 23 1 0 -4.499182 -1.662584 -1.481883 24 1 0 -3.498231 0.324472 -2.583038 25 1 0 -1.732808 1.610275 -1.449283 26 8 0 -0.312242 0.604287 2.255601 27 1 0 0.197689 1.241624 2.769528 28 1 0 -1.021793 2.200229 1.148262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9430032 0.3411360 0.3162652 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 1010.8105606009 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-13362/632220/Gau-8593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000004 -0.000058 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 4.88D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1064 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 2046 2041. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815900 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000000539 -0.000010354 -0.000002855 2 6 -0.000020410 0.000009265 -0.000006243 3 6 0.000054886 -0.000015699 0.000007203 4 6 -0.000027114 -0.000001180 -0.000000431 5 6 0.000009265 -0.000004083 0.000023815 6 6 0.000006559 -0.000000595 -0.000010954 7 6 0.000003056 -0.000002941 -0.000001209 8 6 -0.000020215 0.000008875 0.000001461 9 1 0.000006600 -0.000000219 0.000004424 10 1 0.000001292 0.000003391 0.000000008 11 1 0.000001205 -0.000001820 -0.000002310 12 1 -0.000001551 -0.000002187 -0.000006121 13 1 -0.000006808 0.000005358 -0.000004476 14 8 0.000006185 -0.000019395 -0.000013023 15 6 -0.000005423 0.000035023 0.000014097 16 6 0.000002482 0.000009593 -0.000022140 17 6 -0.000003309 -0.000003954 0.000004681 18 6 -0.000001728 -0.000006403 -0.000003321 19 6 0.000004071 0.000004054 -0.000006073 20 6 -0.000001474 -0.000014314 0.000013976 21 1 -0.000000525 0.000002694 -0.000009236 22 1 -0.000002616 -0.000002368 0.000000054 23 1 -0.000001281 0.000003431 0.000004019 24 1 -0.000000867 0.000002081 -0.000003962 25 1 0.000002607 -0.000003746 0.000001161 26 8 0.000003492 0.000006330 -0.000005186 27 1 -0.000005448 -0.000003117 0.000007009 28 1 -0.000002391 0.000002275 0.000015631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054886 RMS 0.000010953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030877 RMS 0.000007176 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 8 9 10 11 12 13 14 15 DE= -3.99D-08 DEPred=-6.28D-08 R= 6.35D-01 Trust test= 6.35D-01 RLast= 3.90D-03 DXMaxT set to 9.59D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00214 0.00324 0.00920 0.01657 Eigenvalues --- 0.01859 0.02053 0.02106 0.02138 0.02166 Eigenvalues --- 0.02178 0.02182 0.02190 0.02192 0.02194 Eigenvalues --- 0.02197 0.02200 0.02204 0.02207 0.02215 Eigenvalues --- 0.02224 0.02267 0.03530 0.06320 0.07437 Eigenvalues --- 0.08078 0.15745 0.15906 0.15974 0.15989 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16013 Eigenvalues --- 0.16015 0.16229 0.19214 0.21290 0.21967 Eigenvalues --- 0.22006 0.22025 0.22156 0.23095 0.23518 Eigenvalues --- 0.24192 0.25294 0.27966 0.29541 0.32388 Eigenvalues --- 0.34219 0.34431 0.34716 0.35554 0.35568 Eigenvalues --- 0.35573 0.35604 0.35622 0.35649 0.35745 Eigenvalues --- 0.35857 0.36121 0.38393 0.40474 0.42263 Eigenvalues --- 0.42496 0.43151 0.44292 0.46043 0.46331 Eigenvalues --- 0.46664 0.46865 0.47075 0.47201 0.47751 Eigenvalues --- 0.47897 0.54372 0.96012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.28890781D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.16766 -0.69440 -0.82885 0.45488 -0.09928 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195960 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92464 -0.00001 0.00016 -0.00014 0.00002 2.92466 R2 2.87765 0.00002 -0.00009 0.00018 0.00009 2.87775 R3 2.68579 -0.00000 -0.00015 0.00007 -0.00008 2.68571 R4 2.06846 -0.00000 -0.00000 -0.00000 -0.00001 2.06845 R5 2.81644 0.00002 0.00005 0.00003 0.00008 2.81652 R6 2.30668 -0.00002 0.00002 -0.00002 -0.00000 2.30668 R7 2.64630 -0.00003 -0.00001 -0.00003 -0.00004 2.64626 R8 2.64898 0.00000 0.00005 -0.00001 0.00004 2.64902 R9 2.62663 0.00001 0.00000 0.00003 0.00003 2.62666 R10 2.03974 0.00000 -0.00005 0.00003 -0.00001 2.03972 R11 2.63026 -0.00001 -0.00002 -0.00001 -0.00003 2.63023 R12 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R13 2.63465 0.00001 0.00002 0.00001 0.00002 2.63467 R14 2.04750 -0.00000 -0.00001 0.00000 -0.00000 2.04750 R15 2.62024 0.00000 -0.00003 0.00001 -0.00002 2.62022 R16 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R17 2.04500 -0.00000 0.00000 -0.00001 -0.00001 2.04499 R18 2.64141 -0.00000 0.00002 -0.00000 0.00001 2.64143 R19 2.63477 0.00001 -0.00008 0.00007 -0.00002 2.63475 R20 2.62675 -0.00000 -0.00006 0.00003 -0.00003 2.62671 R21 2.04786 -0.00000 0.00001 -0.00001 0.00001 2.04787 R22 2.63225 -0.00000 0.00006 -0.00004 0.00002 2.63228 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62779 -0.00000 -0.00003 0.00000 -0.00002 2.62777 R25 2.04730 -0.00000 -0.00000 0.00000 0.00000 2.04731 R26 2.63295 0.00000 0.00002 0.00002 0.00004 2.63299 R27 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04787 R28 2.04333 -0.00000 0.00005 -0.00005 -0.00000 2.04332 R29 1.82273 0.00001 0.00003 -0.00000 0.00002 1.82275 A1 1.94258 0.00002 -0.00031 0.00005 -0.00026 1.94232 A2 1.97488 -0.00001 0.00040 -0.00015 0.00026 1.97514 A3 1.81914 -0.00001 0.00017 -0.00032 -0.00015 1.81899 A4 1.91700 -0.00001 -0.00046 0.00049 0.00003 1.91703 A5 1.88827 0.00000 -0.00005 0.00010 0.00005 1.88832 A6 1.91797 0.00001 0.00028 -0.00021 0.00006 1.91803 A7 2.12176 0.00001 0.00028 -0.00008 0.00020 2.12196 A8 2.04911 -0.00002 -0.00010 -0.00008 -0.00018 2.04893 A9 2.11231 0.00000 -0.00018 0.00016 -0.00002 2.11230 A10 2.14741 -0.00001 0.00019 -0.00010 0.00009 2.14750 A11 2.05743 -0.00000 -0.00013 0.00005 -0.00009 2.05734 A12 2.07804 0.00001 -0.00006 0.00005 -0.00000 2.07804 A13 2.09838 -0.00000 0.00002 -0.00001 0.00000 2.09838 A14 2.09990 -0.00001 -0.00001 -0.00003 -0.00004 2.09986 A15 2.08490 0.00001 -0.00001 0.00005 0.00004 2.08494 A16 2.09810 -0.00000 0.00004 -0.00002 0.00001 2.09811 A17 2.08945 -0.00000 -0.00006 0.00001 -0.00005 2.08940 A18 2.09563 0.00000 0.00002 0.00001 0.00003 2.09566 A19 2.09402 -0.00000 -0.00004 0.00002 -0.00002 2.09400 A20 2.09455 0.00000 -0.00001 0.00001 0.00000 2.09455 A21 2.09462 0.00000 0.00004 -0.00003 0.00002 2.09463 A22 2.09291 0.00000 0.00000 0.00002 0.00002 2.09293 A23 2.09637 0.00000 0.00003 -0.00002 0.00002 2.09639 A24 2.09390 -0.00000 -0.00003 0.00000 -0.00003 2.09387 A25 2.10482 -0.00001 0.00004 -0.00005 -0.00001 2.10481 A26 2.07403 0.00001 -0.00001 0.00004 0.00003 2.07406 A27 2.10434 -0.00000 -0.00003 0.00001 -0.00002 2.10431 A28 2.08781 0.00003 -0.00005 -0.00000 -0.00005 2.08775 A29 2.11732 -0.00003 -0.00004 0.00010 0.00006 2.11737 A30 2.07775 -0.00000 0.00010 -0.00010 0.00000 2.07775 A31 2.10370 0.00000 -0.00009 0.00009 0.00000 2.10370 A32 2.09256 -0.00001 -0.00004 -0.00004 -0.00008 2.09248 A33 2.08692 0.00000 0.00013 -0.00005 0.00008 2.08700 A34 2.09806 0.00000 0.00003 -0.00002 0.00000 2.09807 A35 2.08821 0.00000 -0.00001 0.00004 0.00003 2.08825 A36 2.09691 -0.00000 -0.00002 -0.00002 -0.00004 2.09687 A37 2.08535 0.00000 0.00002 -0.00002 0.00000 2.08535 A38 2.09842 -0.00001 -0.00002 -0.00002 -0.00004 2.09838 A39 2.09942 0.00000 -0.00000 0.00004 0.00004 2.09946 A40 2.10122 -0.00000 -0.00005 0.00004 -0.00001 2.10121 A41 2.09590 0.00000 0.00005 -0.00003 0.00003 2.09592 A42 2.08607 -0.00000 -0.00000 -0.00001 -0.00002 2.08605 A43 2.10028 0.00000 -0.00001 0.00001 0.00000 2.10028 A44 2.08853 0.00001 0.00004 0.00004 0.00008 2.08861 A45 2.09435 -0.00001 -0.00003 -0.00005 -0.00008 2.09427 A46 1.89506 -0.00000 -0.00008 0.00013 0.00005 1.89511 D1 -1.42951 -0.00000 0.00060 -0.00051 0.00009 -1.42943 D2 1.71132 0.00000 0.00026 -0.00032 -0.00006 1.71126 D3 0.73911 -0.00000 0.00005 0.00007 0.00012 0.73923 D4 -2.40325 0.00000 -0.00028 0.00026 -0.00002 -2.40327 D5 2.82221 -0.00001 0.00071 -0.00047 0.00024 2.82245 D6 -0.32014 -0.00000 0.00038 -0.00028 0.00009 -0.32005 D7 -0.92030 -0.00001 -0.00157 -0.00031 -0.00189 -0.92219 D8 2.24831 -0.00000 -0.00190 -0.00013 -0.00204 2.24627 D9 -3.12127 -0.00001 -0.00153 -0.00052 -0.00205 -3.12332 D10 0.04734 -0.00000 -0.00186 -0.00035 -0.00220 0.04514 D11 1.06838 -0.00001 -0.00157 -0.00061 -0.00218 1.06620 D12 -2.04620 -0.00001 -0.00190 -0.00043 -0.00233 -2.04852 D13 1.19874 -0.00001 -0.00119 -0.00014 -0.00133 1.19741 D14 -2.90194 0.00000 -0.00165 0.00020 -0.00146 -2.90339 D15 -0.82656 0.00000 -0.00183 0.00049 -0.00134 -0.82790 D16 0.25315 -0.00001 -0.00193 0.00013 -0.00180 0.25135 D17 -2.91533 -0.00000 -0.00184 0.00020 -0.00164 -2.91698 D18 -2.88765 -0.00001 -0.00158 -0.00007 -0.00165 -2.88930 D19 0.22705 -0.00001 -0.00149 -0.00000 -0.00149 0.22555 D20 3.10535 0.00000 0.00030 -0.00006 0.00024 3.10559 D21 -0.03212 0.00000 0.00019 0.00000 0.00020 -0.03192 D22 -0.00904 0.00000 0.00021 -0.00012 0.00008 -0.00896 D23 3.13667 0.00000 0.00010 -0.00006 0.00004 3.13671 D24 -3.11934 -0.00000 -0.00022 0.00009 -0.00013 -3.11947 D25 0.02548 -0.00000 -0.00017 -0.00002 -0.00019 0.02529 D26 -0.00354 0.00000 -0.00013 0.00014 0.00002 -0.00352 D27 3.14128 -0.00000 -0.00007 0.00004 -0.00004 3.14124 D28 0.01447 -0.00000 -0.00013 0.00003 -0.00010 0.01436 D29 -3.13093 -0.00000 -0.00013 0.00004 -0.00009 -3.13102 D30 -3.13121 -0.00000 -0.00002 -0.00004 -0.00006 -3.13127 D31 0.00658 -0.00000 -0.00003 -0.00003 -0.00005 0.00653 D32 -0.00727 0.00000 -0.00003 0.00006 0.00002 -0.00724 D33 3.13331 0.00000 0.00005 -0.00003 0.00003 3.13333 D34 3.13814 0.00000 -0.00003 0.00004 0.00001 3.13816 D35 -0.00447 0.00000 0.00006 -0.00004 0.00002 -0.00445 D36 -0.00530 0.00000 0.00011 -0.00004 0.00008 -0.00522 D37 3.13834 0.00000 0.00005 0.00003 0.00008 3.13842 D38 3.13732 0.00000 0.00002 0.00005 0.00007 3.13739 D39 -0.00223 0.00000 -0.00003 0.00011 0.00008 -0.00216 D40 0.01070 -0.00000 -0.00003 -0.00006 -0.00009 0.01060 D41 -3.13418 -0.00000 -0.00008 0.00005 -0.00004 -3.13422 D42 -3.13294 -0.00000 0.00003 -0.00013 -0.00010 -3.13304 D43 0.00537 -0.00000 -0.00003 -0.00002 -0.00004 0.00533 D44 -3.12037 0.00000 -0.00041 0.00023 -0.00018 -3.12056 D45 0.01771 0.00000 -0.00042 0.00026 -0.00016 0.01755 D46 -0.00518 -0.00000 -0.00009 0.00006 -0.00003 -0.00522 D47 3.13290 -0.00000 -0.00010 0.00009 -0.00001 3.13289 D48 3.11928 -0.00000 0.00035 -0.00018 0.00017 3.11946 D49 -0.01592 0.00000 0.00052 -0.00015 0.00038 -0.01555 D50 0.00456 0.00000 0.00003 -0.00001 0.00002 0.00458 D51 -3.13065 0.00000 0.00020 0.00003 0.00023 -3.13042 D52 0.00161 -0.00000 0.00005 -0.00006 -0.00001 0.00161 D53 3.14115 -0.00000 0.00000 -0.00006 -0.00006 3.14109 D54 -3.13649 -0.00000 0.00006 -0.00009 -0.00003 -3.13651 D55 0.00305 -0.00000 0.00001 -0.00009 -0.00008 0.00297 D56 0.00262 0.00000 0.00005 0.00001 0.00006 0.00268 D57 3.14134 0.00000 0.00006 0.00000 0.00006 3.14140 D58 -3.13690 0.00000 0.00010 0.00001 0.00011 -3.13679 D59 0.00181 0.00000 0.00011 0.00000 0.00011 0.00193 D60 -0.00324 -0.00000 -0.00011 0.00004 -0.00007 -0.00331 D61 3.13644 -0.00000 -0.00010 0.00001 -0.00008 3.13636 D62 3.14123 -0.00000 -0.00012 0.00005 -0.00007 3.14116 D63 -0.00227 -0.00000 -0.00010 0.00002 -0.00009 -0.00235 D64 -0.00037 -0.00000 0.00007 -0.00005 0.00003 -0.00035 D65 3.13482 -0.00000 -0.00010 -0.00008 -0.00018 3.13464 D66 -3.14007 -0.00000 0.00006 -0.00001 0.00004 -3.14003 D67 -0.00488 -0.00000 -0.00011 -0.00004 -0.00016 -0.00504 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007606 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-6.083361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164326 0.241977 0.164537 2 6 0 0.326390 0.505061 1.681042 3 6 0 1.525495 0.034855 2.431015 4 6 0 2.697586 -0.401284 1.800990 5 6 0 3.797158 -0.787395 2.558534 6 6 0 3.734641 -0.759334 3.948703 7 6 0 2.569154 -0.334664 4.585190 8 6 0 1.476036 0.065054 3.831619 9 1 0 0.568554 0.403044 4.314645 10 1 0 2.517060 -0.314741 5.666942 11 1 0 4.591119 -1.068316 4.536006 12 1 0 4.702902 -1.114003 2.062452 13 1 0 2.756186 -0.436915 0.723797 14 8 0 -0.568054 1.115961 2.243837 15 6 0 0.933168 1.266128 -0.659499 16 6 0 0.728371 2.630009 -0.432162 17 6 0 1.401319 3.581127 -1.190192 18 6 0 2.287699 3.182891 -2.188202 19 6 0 2.491109 1.827270 -2.421778 20 6 0 1.818029 0.872415 -1.662468 21 1 0 1.976149 -0.179978 -1.853867 22 1 0 3.174791 1.506495 -3.198992 23 1 0 2.812222 3.923962 -2.779319 24 1 0 1.231378 4.634569 -1.002101 25 1 0 0.037525 2.951290 0.338474 26 8 0 0.547679 -1.071671 -0.219153 27 1 0 -0.089072 -1.696933 0.146864 28 1 0 -0.904628 0.387157 -0.020827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547665 0.000000 3 C 2.651905 1.490438 0.000000 4 C 3.083694 2.541342 1.400338 0.000000 5 C 4.470827 3.806135 2.419259 1.389969 0.000000 6 C 5.298083 4.284524 2.795432 2.411712 1.391857 7 C 5.065361 3.764200 2.422032 2.787957 2.412529 8 C 3.898638 2.477957 1.401802 2.415183 2.781191 9 H 4.172857 2.646679 2.144612 3.390897 3.863283 10 H 6.010137 4.621526 3.402446 3.871132 3.394739 11 H 6.357917 5.367890 3.878921 3.392744 2.149345 12 H 5.102885 4.681954 3.398769 2.144207 1.083117 13 H 2.737043 2.776246 2.156794 1.079374 2.138392 14 O 2.371437 1.220642 2.363635 3.628023 4.772513 15 C 1.522839 2.534864 3.379077 3.456506 4.772330 16 C 2.525251 3.023678 3.945632 4.248942 5.480909 17 C 3.809903 4.342999 5.069971 5.146559 6.235140 18 C 4.323548 5.097898 5.641653 5.378473 6.369705 19 C 3.823101 4.823628 5.262582 4.779211 5.774578 20 C 2.543645 3.679537 4.188518 3.793609 4.948614 21 H 2.744941 3.960627 4.313868 3.731947 4.811893 22 H 4.687775 5.738553 6.048379 5.372817 6.228835 23 H 5.406908 6.145166 6.627850 6.300803 7.187465 24 H 4.668459 5.007105 5.747187 5.947008 6.975604 25 H 2.717850 2.805347 3.885663 4.522679 5.748154 26 O 1.421215 2.479072 3.033796 3.025309 4.284329 27 H 1.955479 2.715711 3.289872 3.490029 4.663282 28 H 1.094577 2.103727 3.470035 4.112979 5.489942 6 7 8 9 10 6 C 0.000000 7 C 1.394210 0.000000 8 C 2.407201 1.386560 0.000000 9 H 3.392513 2.149374 1.082162 0.000000 10 H 2.152328 1.083189 2.143918 2.478023 0.000000 11 H 1.083490 2.151513 3.388869 4.288931 2.479640 12 H 2.149712 3.394770 3.864297 4.946376 4.290580 13 H 3.385461 3.867272 3.398428 4.287826 4.950433 14 O 4.993644 4.174724 2.793522 2.467463 4.825193 15 C 5.760752 5.722390 4.680537 5.061617 6.710567 16 C 6.302165 6.111595 5.031682 5.245673 7.005000 17 C 7.119848 7.074765 6.130819 6.410689 7.965108 18 C 7.436154 7.637490 6.827734 7.278051 8.601705 19 C 6.987126 7.333325 6.575771 7.148709 8.367573 20 C 6.149898 6.407375 5.563612 6.124326 7.457763 21 H 6.090793 6.468156 5.712697 6.353879 7.541440 22 H 7.519106 8.021855 7.375162 8.028998 9.074927 23 H 8.249266 8.510638 7.770525 8.231356 9.454789 24 H 7.737634 7.596101 6.656214 6.827366 8.403856 25 H 6.361694 5.936433 4.754128 4.752418 6.723661 26 O 5.255978 5.264148 4.308451 4.767656 6.252801 27 H 5.473010 5.349830 4.373966 4.713043 6.258884 28 H 6.212441 5.814085 4.540116 4.578955 6.674678 11 12 13 14 15 11 H 0.000000 12 H 2.476500 0.000000 13 H 4.277685 2.457672 0.000000 14 O 6.053278 5.726135 3.971462 0.000000 15 C 6.769306 5.223498 2.852588 3.271937 0.000000 16 C 7.299392 6.003134 3.854127 3.336769 1.397782 17 C 8.036261 6.597302 4.652277 4.663478 2.420748 18 C 8.282118 6.508807 4.669284 5.663081 2.801012 19 C 7.823377 5.800986 3.884771 5.624269 2.418200 20 C 7.062403 5.113059 2.879018 4.583876 1.394251 21 H 6.961156 4.862626 2.705333 4.994357 2.146054 22 H 8.274408 6.073296 4.397766 6.617083 3.395832 23 H 9.033343 7.238681 5.593944 6.674071 3.884399 24 H 8.630260 7.381670 5.569894 5.114163 3.398926 25 H 7.383205 6.423741 4.361138 2.713957 2.153578 26 O 6.241871 4.740611 2.483862 3.478062 2.409940 27 H 6.447008 5.193486 3.164804 3.541058 3.236499 28 H 7.286039 6.167489 3.825587 2.402736 2.134944 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.412645 1.392941 0.000000 19 C 2.776726 2.404259 1.390554 0.000000 20 C 2.406272 2.780974 2.415634 1.393320 0.000000 21 H 3.387362 3.862228 3.393779 2.148664 1.081280 22 H 3.860389 3.388890 2.149170 1.083688 2.145640 23 H 3.394980 2.152558 1.083388 2.151061 3.398193 24 H 2.143853 1.083512 2.151748 3.388707 3.864460 25 H 1.083684 2.143233 3.391315 3.860374 3.390529 26 O 3.712204 4.829094 5.000612 4.127026 2.734303 27 H 4.441387 5.645078 5.908829 5.067077 3.675903 28 H 2.804687 4.109289 4.764934 4.401082 3.216103 21 22 23 24 25 21 H 0.000000 22 H 2.467853 0.000000 23 H 4.289266 2.480267 0.000000 24 H 4.945711 4.288127 2.482445 0.000000 25 H 4.285961 4.944041 4.285518 2.460865 0.000000 26 O 2.346898 4.735831 6.053012 5.800141 4.093339 27 H 3.251033 5.666525 6.969542 6.568990 4.653893 28 H 3.461293 5.291059 5.825224 4.854475 2.755273 26 27 28 26 O 0.000000 27 H 0.964558 0.000000 28 H 2.068021 2.244255 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 -0.633073 1.187269 1.001091 2 6 0 0.601343 1.384604 0.088654 3 6 0 1.653460 0.336613 -0.038502 4 6 0 1.475558 -0.981174 0.400512 5 6 0 2.481026 -1.922617 0.214136 6 6 0 3.678196 -1.557573 -0.394789 7 6 0 3.867989 -0.245921 -0.827650 8 6 0 2.860766 0.691447 -0.656203 9 1 0 2.994181 1.710730 -0.994341 10 1 0 4.799917 0.041297 -1.299153 11 1 0 4.462707 -2.292286 -0.531496 12 1 0 2.330704 -2.941929 0.548124 13 1 0 0.555772 -1.275259 0.882752 14 8 0 0.682158 2.435251 -0.527446 15 6 0 -1.707888 0.362039 0.306250 16 6 0 -2.161490 0.743811 -0.959566 17 6 0 -3.159463 0.018887 -1.600370 18 6 0 -3.720256 -1.097517 -0.984385 19 6 0 -3.276104 -1.478487 0.277055 20 6 0 -2.275323 -0.753523 0.920641 21 1 0 -1.939320 -1.051665 1.904195 22 1 0 -3.708963 -2.342535 0.767395 23 1 0 -4.498237 -1.662639 -1.483497 24 1 0 -3.500618 0.327896 -2.581250 25 1 0 -1.735705 1.613440 -1.446211 26 8 0 -0.312764 0.603071 2.256466 27 1 0 0.198113 1.239704 2.770350 28 1 0 -1.022148 2.199508 1.149727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9427386 0.3411662 0.3162909 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 1010.8059114694 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-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000360 -0.000071 -0.000135 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1401 1119. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 1307 1279. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815874 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000005662 0.000027827 -0.000005619 2 6 -0.000011804 -0.000001342 0.000002586 3 6 0.000019887 -0.000008337 0.000015289 4 6 -0.000012834 0.000002933 -0.000002502 5 6 0.000005134 -0.000002788 0.000006717 6 6 0.000001599 0.000000723 -0.000007162 7 6 0.000004526 -0.000002873 0.000001558 8 6 -0.000009835 0.000004075 -0.000003600 9 1 0.000003740 -0.000000557 0.000000980 10 1 0.000003782 0.000000874 0.000000031 11 1 0.000001013 -0.000000810 -0.000000848 12 1 -0.000000169 -0.000001666 -0.000002370 13 1 -0.000003832 -0.000000499 -0.000003232 14 8 0.000007051 -0.000010536 -0.000002678 15 6 -0.000014896 0.000007678 0.000014304 16 6 -0.000003387 -0.000006346 -0.000011216 17 6 0.000003298 0.000003766 -0.000002241 18 6 -0.000005276 0.000001452 0.000003731 19 6 -0.000000980 -0.000008529 0.000001904 20 6 -0.000001162 -0.000002804 -0.000003529 21 1 -0.000000262 -0.000001993 -0.000003081 22 1 -0.000001111 -0.000001085 -0.000000254 23 1 -0.000002218 0.000000175 -0.000000018 24 1 -0.000000928 0.000000033 -0.000000292 25 1 0.000003914 0.000001745 -0.000000734 26 8 0.000010719 -0.000007871 -0.000002705 27 1 -0.000002157 0.000006747 0.000001357 28 1 0.000000524 0.000000009 0.000003626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027827 RMS 0.000006470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036535 RMS 0.000005981 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 8 9 10 11 12 13 14 15 16 DE= 2.62D-08 DEPred=-6.08D-08 R=-4.30D-01 Trust test=-4.30D-01 RLast= 6.68D-03 DXMaxT set to 4.79D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00187 0.00265 0.00904 0.01662 Eigenvalues --- 0.01848 0.02059 0.02102 0.02140 0.02165 Eigenvalues --- 0.02169 0.02181 0.02189 0.02191 0.02194 Eigenvalues --- 0.02195 0.02198 0.02204 0.02207 0.02211 Eigenvalues --- 0.02222 0.02281 0.03459 0.06338 0.07573 Eigenvalues --- 0.08072 0.15664 0.15780 0.15985 0.15990 Eigenvalues --- 0.15998 0.15999 0.16001 0.16008 0.16015 Eigenvalues --- 0.16028 0.16239 0.19320 0.21365 0.21984 Eigenvalues --- 0.22010 0.22074 0.22245 0.22968 0.23510 Eigenvalues --- 0.24255 0.25375 0.27861 0.28582 0.31839 Eigenvalues --- 0.33563 0.34255 0.34925 0.35555 0.35564 Eigenvalues --- 0.35574 0.35603 0.35621 0.35645 0.35688 Eigenvalues --- 0.35800 0.35892 0.38952 0.40495 0.42251 Eigenvalues --- 0.42490 0.42953 0.44308 0.45871 0.46154 Eigenvalues --- 0.46553 0.46786 0.46883 0.47184 0.47250 Eigenvalues --- 0.47885 0.54420 0.95609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.44362666D-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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56986 -0.92450 0.40853 -0.05390 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095371 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92466 0.00001 -0.00000 0.00005 0.00005 2.92471 R2 2.87775 -0.00001 0.00005 -0.00009 -0.00003 2.87772 R3 2.68571 0.00001 -0.00004 0.00004 -0.00000 2.68570 R4 2.06845 -0.00000 -0.00001 -0.00000 -0.00001 2.06844 R5 2.81652 0.00001 0.00004 0.00002 0.00006 2.81658 R6 2.30668 -0.00001 0.00000 -0.00002 -0.00002 2.30666 R7 2.64626 -0.00001 -0.00002 -0.00001 -0.00003 2.64623 R8 2.64902 -0.00000 0.00002 -0.00002 0.00001 2.64903 R9 2.62666 0.00000 0.00001 0.00001 0.00002 2.62668 R10 2.03972 0.00000 -0.00000 -0.00000 -0.00001 2.03971 R11 2.63023 -0.00000 -0.00001 -0.00001 -0.00002 2.63021 R12 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04680 R13 2.63467 0.00000 0.00001 -0.00000 0.00001 2.63469 R14 2.04750 -0.00000 -0.00000 0.00000 -0.00000 2.04750 R15 2.62022 0.00001 -0.00001 0.00001 0.00000 2.62022 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04499 -0.00000 -0.00001 0.00000 -0.00001 2.04498 R18 2.64143 -0.00000 0.00002 -0.00004 -0.00002 2.64141 R19 2.63475 0.00001 -0.00002 0.00002 0.00001 2.63476 R20 2.62671 0.00000 -0.00002 0.00001 -0.00001 2.62671 R21 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 R22 2.63228 -0.00000 0.00001 -0.00001 0.00000 2.63228 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62777 0.00000 -0.00001 0.00001 0.00000 2.62777 R25 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R26 2.63299 -0.00001 0.00002 -0.00002 -0.00000 2.63299 R27 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 R28 2.04332 0.00000 -0.00000 0.00001 0.00001 2.04333 R29 1.82275 -0.00000 0.00001 -0.00001 -0.00000 1.82275 A1 1.94232 0.00004 -0.00015 0.00022 0.00007 1.94239 A2 1.97514 -0.00002 0.00010 -0.00008 0.00002 1.97515 A3 1.81899 -0.00000 -0.00006 0.00002 -0.00004 1.81895 A4 1.91703 -0.00002 0.00002 -0.00007 -0.00005 1.91698 A5 1.88832 -0.00001 0.00004 -0.00006 -0.00001 1.88831 A6 1.91803 0.00001 0.00004 -0.00003 0.00002 1.91805 A7 2.12196 -0.00000 0.00007 0.00002 0.00009 2.12205 A8 2.04893 0.00000 -0.00009 0.00004 -0.00005 2.04888 A9 2.11230 0.00000 0.00002 -0.00005 -0.00004 2.11226 A10 2.14750 -0.00001 0.00004 -0.00003 0.00001 2.14751 A11 2.05734 0.00001 -0.00003 -0.00000 -0.00003 2.05732 A12 2.07804 0.00001 -0.00001 0.00003 0.00002 2.07805 A13 2.09838 -0.00000 0.00001 -0.00001 -0.00000 2.09838 A14 2.09986 -0.00000 -0.00002 0.00001 -0.00002 2.09984 A15 2.08494 0.00000 0.00002 0.00000 0.00002 2.08496 A16 2.09811 -0.00000 0.00001 -0.00002 -0.00001 2.09810 A17 2.08940 0.00000 -0.00002 0.00001 -0.00001 2.08939 A18 2.09566 0.00000 0.00001 0.00001 0.00002 2.09568 A19 2.09400 0.00000 -0.00001 0.00002 0.00000 2.09400 A20 2.09455 0.00000 0.00000 0.00000 0.00001 2.09456 A21 2.09463 -0.00000 0.00001 -0.00002 -0.00001 2.09463 A22 2.09293 -0.00000 0.00001 0.00000 0.00001 2.09294 A23 2.09639 -0.00000 0.00001 -0.00001 -0.00001 2.09638 A24 2.09387 0.00000 -0.00001 0.00001 -0.00000 2.09387 A25 2.10481 -0.00001 0.00000 -0.00002 -0.00002 2.10479 A26 2.07406 0.00000 0.00000 0.00002 0.00002 2.07408 A27 2.10431 0.00000 -0.00001 0.00000 -0.00000 2.10431 A28 2.08775 0.00002 -0.00002 0.00005 0.00003 2.08778 A29 2.11737 -0.00002 0.00002 -0.00006 -0.00004 2.11734 A30 2.07775 -0.00000 -0.00000 0.00001 0.00001 2.07776 A31 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A32 2.09248 0.00000 -0.00003 0.00002 -0.00001 2.09247 A33 2.08700 -0.00000 0.00004 -0.00002 0.00001 2.08702 A34 2.09807 -0.00000 0.00000 -0.00001 -0.00001 2.09806 A35 2.08825 0.00000 0.00001 -0.00000 0.00001 2.08826 A36 2.09687 0.00000 -0.00001 0.00001 -0.00001 2.09687 A37 2.08535 0.00000 0.00000 0.00001 0.00001 2.08536 A38 2.09838 -0.00000 -0.00002 -0.00001 -0.00002 2.09835 A39 2.09946 0.00000 0.00001 0.00000 0.00001 2.09947 A40 2.10121 -0.00000 -0.00001 -0.00000 -0.00001 2.10120 A41 2.09592 0.00000 0.00001 0.00000 0.00002 2.09594 A42 2.08605 0.00000 -0.00001 0.00000 -0.00000 2.08605 A43 2.10028 0.00000 0.00000 -0.00001 -0.00000 2.10028 A44 2.08861 0.00000 0.00002 0.00002 0.00005 2.08866 A45 2.09427 -0.00000 -0.00003 -0.00001 -0.00004 2.09423 A46 1.89511 -0.00001 0.00001 -0.00007 -0.00005 1.89506 D1 -1.42943 0.00000 0.00019 -0.00009 0.00011 -1.42932 D2 1.71126 0.00000 0.00006 0.00004 0.00010 1.71135 D3 0.73923 -0.00001 0.00018 -0.00008 0.00011 0.73934 D4 -2.40327 -0.00000 0.00005 0.00005 0.00010 -2.40317 D5 2.82245 -0.00001 0.00025 -0.00014 0.00011 2.82256 D6 -0.32005 -0.00000 0.00011 -0.00001 0.00010 -0.31995 D7 -0.92219 -0.00001 -0.00096 -0.00003 -0.00099 -0.92318 D8 2.24627 -0.00001 -0.00103 0.00003 -0.00100 2.24528 D9 -3.12332 -0.00000 -0.00100 -0.00003 -0.00103 -3.12435 D10 0.04514 -0.00000 -0.00107 0.00004 -0.00103 0.04411 D11 1.06620 0.00000 -0.00109 0.00008 -0.00101 1.06519 D12 -2.04852 0.00000 -0.00116 0.00014 -0.00101 -2.04954 D13 1.19741 -0.00001 -0.00017 -0.00003 -0.00020 1.19721 D14 -2.90339 0.00001 -0.00027 0.00014 -0.00013 -2.90352 D15 -0.82790 0.00000 -0.00018 0.00001 -0.00017 -0.82807 D16 0.25135 -0.00000 -0.00095 -0.00006 -0.00101 0.25034 D17 -2.91698 -0.00000 -0.00085 -0.00011 -0.00097 -2.91795 D18 -2.88930 -0.00001 -0.00081 -0.00019 -0.00100 -2.89030 D19 0.22555 -0.00001 -0.00071 -0.00024 -0.00096 0.22460 D20 3.10559 0.00000 0.00013 -0.00003 0.00010 3.10569 D21 -0.03192 0.00000 0.00007 -0.00005 0.00003 -0.03190 D22 -0.00896 -0.00000 0.00003 0.00003 0.00006 -0.00890 D23 3.13671 -0.00000 -0.00002 0.00001 -0.00002 3.13669 D24 -3.11947 -0.00000 -0.00007 0.00004 -0.00003 -3.11951 D25 0.02529 -0.00000 -0.00010 0.00003 -0.00006 0.02523 D26 -0.00352 0.00000 0.00002 -0.00001 0.00001 -0.00351 D27 3.14124 0.00000 -0.00001 -0.00002 -0.00002 3.14122 D28 0.01436 -0.00000 -0.00006 -0.00002 -0.00007 0.01429 D29 -3.13102 -0.00000 -0.00005 -0.00002 -0.00007 -3.13110 D30 -3.13127 0.00000 -0.00000 0.00000 -0.00000 -3.13127 D31 0.00653 0.00000 -0.00000 -0.00000 -0.00000 0.00653 D32 -0.00724 0.00000 0.00003 -0.00000 0.00003 -0.00722 D33 3.13333 0.00000 0.00002 0.00001 0.00003 3.13336 D34 3.13816 0.00000 0.00003 -0.00000 0.00003 3.13818 D35 -0.00445 0.00000 0.00002 0.00001 0.00003 -0.00442 D36 -0.00522 -0.00000 0.00002 0.00002 0.00004 -0.00518 D37 3.13842 0.00000 0.00002 0.00004 0.00006 3.13848 D38 3.13739 0.00000 0.00003 0.00001 0.00004 3.13742 D39 -0.00216 0.00000 0.00003 0.00002 0.00005 -0.00210 D40 0.01060 -0.00000 -0.00004 -0.00001 -0.00005 0.01055 D41 -3.13422 -0.00000 -0.00002 -0.00000 -0.00002 -3.13424 D42 -3.13304 -0.00000 -0.00004 -0.00003 -0.00007 -3.13311 D43 0.00533 -0.00000 -0.00002 -0.00002 -0.00004 0.00529 D44 -3.12056 0.00000 -0.00010 0.00005 -0.00005 -3.12060 D45 0.01755 0.00000 -0.00010 0.00010 0.00000 0.01755 D46 -0.00522 -0.00000 -0.00003 -0.00001 -0.00004 -0.00526 D47 3.13289 -0.00000 -0.00004 0.00004 0.00000 3.13289 D48 3.11946 -0.00000 0.00010 -0.00003 0.00006 3.11952 D49 -0.01555 -0.00000 0.00018 -0.00006 0.00012 -0.01543 D50 0.00458 0.00000 0.00003 0.00003 0.00006 0.00464 D51 -3.13042 0.00000 0.00011 -0.00000 0.00011 -3.13031 D52 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D53 3.14109 -0.00000 -0.00002 -0.00002 -0.00003 3.14105 D54 -3.13651 -0.00000 0.00001 -0.00005 -0.00004 -3.13655 D55 0.00297 -0.00000 -0.00001 -0.00007 -0.00008 0.00289 D56 0.00268 0.00000 0.00003 -0.00002 0.00001 0.00269 D57 3.14140 0.00000 0.00003 -0.00002 0.00001 3.14140 D58 -3.13679 0.00000 0.00005 0.00001 0.00005 -3.13674 D59 0.00193 0.00000 0.00005 -0.00000 0.00005 0.00197 D60 -0.00331 0.00000 -0.00003 0.00003 0.00000 -0.00331 D61 3.13636 -0.00000 -0.00004 0.00003 -0.00001 3.13635 D62 3.14116 0.00000 -0.00003 0.00004 0.00001 3.14117 D63 -0.00235 0.00000 -0.00005 0.00004 -0.00001 -0.00236 D64 -0.00035 -0.00000 -0.00000 -0.00004 -0.00004 -0.00039 D65 3.13464 -0.00000 -0.00009 -0.00001 -0.00009 3.13455 D66 -3.14003 -0.00000 0.00001 -0.00004 -0.00002 -3.14005 D67 -0.00504 -0.00000 -0.00007 -0.00001 -0.00008 -0.00512 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003721 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-2.209009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164280 0.242113 0.164499 2 6 0 0.326422 0.504862 1.681078 3 6 0 1.525585 0.034614 2.430995 4 6 0 2.697296 -0.402403 1.800905 5 6 0 3.796899 -0.788613 2.558378 6 6 0 3.734780 -0.759681 3.948536 7 6 0 2.569669 -0.334070 4.585095 8 6 0 1.476509 0.065671 3.831597 9 1 0 0.569323 0.404362 4.314682 10 1 0 2.517910 -0.313422 5.666850 11 1 0 4.591272 -1.068712 4.535794 12 1 0 4.702333 -1.115972 2.062224 13 1 0 2.755555 -0.438704 0.723720 14 8 0 -0.568053 1.115576 2.244008 15 6 0 0.933072 1.266361 -0.659432 16 6 0 0.727480 2.630215 -0.432709 17 6 0 1.400445 3.581383 -1.190655 18 6 0 2.287630 3.183211 -2.187975 19 6 0 2.491823 1.827606 -2.420963 20 6 0 1.818708 0.872703 -1.661744 21 1 0 1.977398 -0.179675 -1.852771 22 1 0 3.176128 1.506872 -3.197646 23 1 0 2.812163 3.924338 -2.779012 24 1 0 1.229864 4.634813 -1.003075 25 1 0 0.036028 2.951424 0.337414 26 8 0 0.547568 -1.071457 -0.219518 27 1 0 -0.089110 -1.696759 0.146554 28 1 0 -0.904679 0.387378 -0.020742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547689 0.000000 3 C 2.652020 1.490470 0.000000 4 C 3.083731 2.541365 1.400323 0.000000 5 C 4.470903 3.806172 2.419255 1.389982 0.000000 6 C 5.298208 4.284547 2.795421 2.411709 1.391846 7 C 5.065526 3.764210 2.422021 2.787951 2.412526 8 C 3.898805 2.477967 1.401806 2.415186 2.781204 9 H 4.173057 2.646690 2.144627 3.390901 3.863293 10 H 6.010330 4.621535 3.402440 3.871128 3.394734 11 H 6.358046 5.367913 3.878910 3.392747 2.149339 12 H 5.102910 4.681984 3.398760 2.144211 1.083117 13 H 2.736960 2.776246 2.156767 1.079370 2.138411 14 O 2.371415 1.220634 2.363634 3.628100 4.772585 15 C 1.522822 2.534935 3.379203 3.456953 4.772706 16 C 2.525249 3.024247 3.946507 4.250410 5.482364 17 C 3.809891 4.343427 5.070659 5.147991 6.236594 18 C 4.323517 5.097986 5.641742 5.379184 6.370333 19 C 3.823069 4.823417 5.262122 4.779051 5.774224 20 C 2.543607 3.679223 4.187938 3.793119 4.947994 21 H 2.744937 3.960101 4.312853 3.730577 4.810366 22 H 4.687735 5.738187 6.047597 5.372162 6.227874 23 H 5.406877 6.145252 6.627926 6.301549 7.188139 24 H 4.668459 5.007732 5.748228 5.948883 6.977619 25 H 2.717851 2.806319 3.887112 4.524634 5.750192 26 O 1.421213 2.479104 3.033995 3.025074 4.284257 27 H 1.955442 2.715615 3.289918 3.489454 4.662905 28 H 1.094572 2.103711 3.470106 4.112952 5.489959 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407212 1.386561 0.000000 9 H 3.392518 2.149369 1.082159 0.000000 10 H 2.152330 1.083190 2.143918 2.478016 0.000000 11 H 1.083490 2.151513 3.388874 4.288929 2.479634 12 H 2.149715 3.394776 3.864311 4.946387 4.290585 13 H 3.385461 3.867262 3.398419 4.287817 4.950425 14 O 4.993634 4.174621 2.793380 2.467213 4.825044 15 C 5.760884 5.722315 4.680419 5.061340 6.710385 16 C 6.303218 6.112202 5.032120 5.245680 7.005374 17 C 7.120762 7.075108 6.130989 6.410379 7.965150 18 C 7.436222 7.637099 6.827314 7.277302 8.601032 19 C 6.986381 7.332377 6.574936 7.147765 8.366445 20 C 6.149086 6.406500 5.562840 6.123559 7.456814 21 H 6.089332 6.466895 5.711665 6.353050 7.540208 22 H 7.517797 8.020469 7.374009 8.027828 9.073368 23 H 8.249313 8.510165 7.770034 8.230495 9.453982 24 H 7.739097 7.596876 6.656721 6.827267 8.404284 25 H 6.363432 5.937727 4.755193 4.752955 6.724719 26 O 5.256254 5.264688 4.309005 4.768383 6.253495 27 H 5.473145 5.350390 4.374570 4.713971 6.259700 28 H 6.212527 5.814233 4.540271 4.579177 6.674873 11 12 13 14 15 11 H 0.000000 12 H 2.476512 0.000000 13 H 4.277695 2.457688 0.000000 14 O 6.053266 5.726240 3.971578 0.000000 15 C 6.769444 5.224008 2.853385 3.272014 0.000000 16 C 7.300478 6.004837 3.855993 3.337267 1.397772 17 C 8.037225 6.599155 4.654274 4.663915 2.420736 18 C 8.282190 6.509835 4.670673 5.663260 2.800997 19 C 7.822584 5.800860 3.885196 5.624214 2.418200 20 C 7.061564 5.112540 2.878873 4.583723 1.394255 21 H 6.959632 4.860979 2.703873 4.994055 2.146088 22 H 8.272990 6.072467 4.397643 6.616918 3.395832 23 H 9.033392 7.239823 5.595398 6.674259 3.884384 24 H 8.631821 7.384148 5.572265 5.114791 3.398918 25 H 7.384994 6.425969 4.363259 2.714839 2.153561 26 O 6.242159 4.740296 2.482999 3.478029 2.409883 27 H 6.447158 5.192786 3.163533 3.540893 3.236441 28 H 7.286130 6.167446 3.825434 2.402640 2.134916 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.412640 1.392942 0.000000 19 C 2.776732 2.404267 1.390555 0.000000 20 C 2.406273 2.780974 2.415626 1.393318 0.000000 21 H 3.387381 3.862231 3.393760 2.148639 1.081283 22 H 3.860395 3.388902 2.149180 1.083688 2.145636 23 H 3.394966 2.152544 1.083388 2.151070 3.398192 24 H 2.143856 1.083512 2.151745 3.388711 3.864460 25 H 1.083684 2.143240 3.391317 3.860381 3.390525 26 O 3.712169 4.829020 5.000484 4.126870 2.734150 27 H 4.441291 5.644970 5.908724 5.067002 3.675847 28 H 2.804279 4.109010 4.764916 4.401312 3.216406 21 22 23 24 25 21 H 0.000000 22 H 2.467809 0.000000 23 H 4.289251 2.480295 0.000000 24 H 4.945713 4.288134 2.482418 0.000000 25 H 4.285978 4.944047 4.285511 2.460885 0.000000 26 O 2.346743 4.735648 6.052881 5.800087 4.093339 27 H 3.251046 5.666454 6.969437 6.568877 4.653782 28 H 3.461827 5.291405 5.825209 4.854066 2.754549 26 27 28 26 O 0.000000 27 H 0.964556 0.000000 28 H 2.068026 2.244274 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 -0.633226 1.186796 1.001574 2 6 0 0.601290 1.384602 0.089333 3 6 0 1.653509 0.336732 -0.038351 4 6 0 1.476119 -0.981003 0.400979 5 6 0 2.481676 -1.922285 0.214187 6 6 0 3.678382 -1.557120 -0.395553 7 6 0 3.867643 -0.245510 -0.828792 8 6 0 2.860362 0.691709 -0.656863 9 1 0 2.993382 1.710951 -0.995269 10 1 0 4.799201 0.041783 -1.300979 11 1 0 4.462959 -2.291698 -0.532612 12 1 0 2.331760 -2.941553 0.548496 13 1 0 0.556687 -1.275153 0.883846 14 8 0 0.682096 2.435571 -0.526202 15 6 0 -1.707971 0.361810 0.306370 16 6 0 -2.162412 0.744714 -0.958792 17 6 0 -3.160309 0.019947 -1.599884 18 6 0 -3.720188 -1.097427 -0.984827 19 6 0 -3.275217 -1.479524 0.275984 20 6 0 -2.274522 -0.754701 0.919861 21 1 0 -1.937963 -1.053701 1.902969 22 1 0 -3.707365 -2.344329 0.765614 23 1 0 -4.498106 -1.662419 -1.484184 24 1 0 -3.502154 0.329850 -2.580241 25 1 0 -1.737305 1.615083 -1.444707 26 8 0 -0.313029 0.602090 2.256739 27 1 0 0.197899 1.238500 2.770843 28 1 0 -1.022348 2.198958 1.150571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426587 0.3411622 0.3162811 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 1010.7966241792 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-13362/632220/Gau-8593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000225 -0.000038 -0.000057 Ang= -0.03 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 4.00D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1039 98. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-14 for 2042 2040. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815836 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000006314 0.000026648 -0.000004492 2 6 0.000001428 -0.000005126 0.000003692 3 6 -0.000001612 0.000000487 0.000005231 4 6 0.000001318 0.000000523 -0.000000953 5 6 -0.000000167 -0.000000613 -0.000003292 6 6 0.000001243 0.000000489 -0.000001723 7 6 0.000002377 -0.000000687 0.000001020 8 6 0.000000698 -0.000001196 -0.000000767 9 1 0.000002145 -0.000000258 -0.000000613 10 1 0.000003448 -0.000000531 -0.000000428 11 1 0.000001402 -0.000000670 -0.000000924 12 1 0.000000500 -0.000000915 -0.000000865 13 1 -0.000001851 -0.000001769 -0.000001455 14 8 -0.000001108 0.000000575 -0.000001292 15 6 -0.000007644 -0.000003494 0.000008283 16 6 -0.000001969 -0.000006376 -0.000001202 17 6 0.000003278 0.000004370 -0.000005194 18 6 -0.000003807 0.000004638 0.000004195 19 6 -0.000003520 -0.000006751 0.000002426 20 6 0.000002662 0.000002404 -0.000007044 21 1 -0.000001809 0.000000269 0.000001004 22 1 -0.000001417 0.000000362 -0.000000868 23 1 -0.000001439 -0.000001000 -0.000001600 24 1 -0.000000118 -0.000000086 0.000001069 25 1 0.000001739 0.000002182 -0.000000288 26 8 -0.000000275 -0.000012815 0.000002177 27 1 -0.000000698 0.000001244 0.000000517 28 1 -0.000001118 -0.000001902 0.000003386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026648 RMS 0.000004277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011441 RMS 0.000002354 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= 3.79D-08 DEPred=-2.21D-08 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.22D-03 DXMaxT set to 2.40D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00183 0.00270 0.00918 0.01650 Eigenvalues --- 0.01852 0.02085 0.02098 0.02151 0.02166 Eigenvalues --- 0.02176 0.02182 0.02186 0.02190 0.02194 Eigenvalues --- 0.02196 0.02200 0.02204 0.02207 0.02210 Eigenvalues --- 0.02222 0.02291 0.03434 0.06342 0.07379 Eigenvalues --- 0.08135 0.15677 0.15791 0.15985 0.15994 Eigenvalues --- 0.15998 0.15999 0.16001 0.16010 0.16024 Eigenvalues --- 0.16155 0.16199 0.18116 0.20279 0.21986 Eigenvalues --- 0.22005 0.22068 0.22155 0.23004 0.23544 Eigenvalues --- 0.24440 0.25481 0.27317 0.28218 0.31831 Eigenvalues --- 0.33649 0.34277 0.34978 0.35555 0.35560 Eigenvalues --- 0.35574 0.35603 0.35621 0.35639 0.35668 Eigenvalues --- 0.35781 0.35903 0.39075 0.40624 0.42228 Eigenvalues --- 0.42521 0.42825 0.43820 0.45802 0.46167 Eigenvalues --- 0.46626 0.46791 0.46972 0.47136 0.47369 Eigenvalues --- 0.47895 0.54461 0.95846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.10539986D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09428 -0.05875 -0.03553 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023492 RMS(Int)= 0.00000002 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 2.92471 0.00000 0.00000 0.00000 0.00001 2.92471 R2 2.87772 -0.00000 0.00000 -0.00002 -0.00002 2.87770 R3 2.68570 0.00001 -0.00000 0.00003 0.00003 2.68573 R4 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R5 2.81658 -0.00000 0.00001 -0.00000 0.00001 2.81659 R6 2.30666 0.00000 -0.00000 -0.00000 -0.00000 2.30666 R7 2.64623 0.00000 -0.00000 0.00000 -0.00000 2.64622 R8 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R9 2.62668 -0.00000 0.00000 -0.00000 0.00000 2.62669 R10 2.03971 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 2.63469 0.00000 0.00000 -0.00000 0.00000 2.63469 R14 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 R15 2.62022 0.00000 -0.00000 0.00000 0.00000 2.62022 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 2.64141 -0.00000 -0.00000 -0.00001 -0.00001 2.64140 R19 2.63476 0.00000 0.00000 0.00001 0.00001 2.63477 R20 2.62671 0.00000 -0.00000 0.00001 0.00001 2.62672 R21 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R22 2.63228 -0.00000 0.00000 -0.00001 -0.00001 2.63227 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62777 0.00000 -0.00000 0.00001 0.00001 2.62777 R25 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R26 2.63299 -0.00000 0.00000 -0.00001 -0.00001 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 1.82275 -0.00000 0.00000 -0.00000 -0.00000 1.82275 A1 1.94239 0.00001 -0.00000 0.00006 0.00006 1.94245 A2 1.97515 -0.00001 0.00001 -0.00005 -0.00003 1.97512 A3 1.81895 -0.00000 -0.00001 -0.00002 -0.00003 1.81892 A4 1.91698 0.00000 -0.00000 0.00002 0.00002 1.91699 A5 1.88831 -0.00000 0.00000 0.00001 0.00001 1.88832 A6 1.91805 0.00000 0.00000 -0.00002 -0.00002 1.91803 A7 2.12205 -0.00000 0.00002 -0.00001 0.00000 2.12205 A8 2.04888 -0.00000 -0.00001 -0.00000 -0.00001 2.04887 A9 2.11226 0.00001 -0.00000 0.00002 0.00001 2.11227 A10 2.14751 -0.00001 0.00000 -0.00003 -0.00002 2.14749 A11 2.05732 0.00001 -0.00001 0.00002 0.00002 2.05733 A12 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 A13 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A14 2.09984 -0.00000 -0.00000 -0.00000 -0.00001 2.09983 A15 2.08496 0.00000 0.00000 0.00000 0.00001 2.08497 A16 2.09810 -0.00000 -0.00000 -0.00001 -0.00001 2.09810 A17 2.08939 0.00000 -0.00000 0.00001 0.00000 2.08940 A18 2.09568 -0.00000 0.00000 -0.00000 0.00000 2.09568 A19 2.09400 0.00000 -0.00000 0.00001 0.00000 2.09401 A20 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A21 2.09463 -0.00000 -0.00000 -0.00001 -0.00001 2.09462 A22 2.09294 -0.00000 0.00000 -0.00000 0.00000 2.09294 A23 2.09638 -0.00000 0.00000 -0.00001 -0.00001 2.09637 A24 2.09387 0.00000 -0.00000 0.00001 0.00001 2.09387 A25 2.10479 -0.00000 -0.00000 -0.00001 -0.00001 2.10478 A26 2.07408 -0.00000 0.00000 -0.00000 0.00000 2.07409 A27 2.10431 0.00000 -0.00000 0.00001 0.00001 2.10431 A28 2.08778 0.00000 0.00000 0.00001 0.00001 2.08779 A29 2.11734 -0.00000 -0.00000 -0.00000 -0.00000 2.11733 A30 2.07776 -0.00000 0.00000 -0.00001 -0.00001 2.07775 A31 2.10370 0.00000 -0.00000 0.00001 0.00001 2.10371 A32 2.09247 0.00000 -0.00000 0.00001 0.00000 2.09247 A33 2.08702 -0.00000 0.00000 -0.00002 -0.00001 2.08700 A34 2.09806 -0.00000 -0.00000 -0.00000 -0.00001 2.09805 A35 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A36 2.09687 0.00000 -0.00000 0.00001 0.00001 2.09687 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09835 0.00000 -0.00000 0.00001 0.00000 2.09835 A39 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A40 2.10120 0.00000 -0.00000 0.00000 0.00000 2.10120 A41 2.09594 -0.00000 0.00000 -0.00001 -0.00000 2.09593 A42 2.08605 0.00000 -0.00000 0.00000 0.00000 2.08605 A43 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10028 A44 2.08866 -0.00000 0.00001 -0.00000 0.00000 2.08866 A45 2.09423 0.00000 -0.00001 0.00000 -0.00000 2.09423 A46 1.89506 -0.00000 -0.00000 -0.00001 -0.00001 1.89505 D1 -1.42932 -0.00000 0.00001 -0.00007 -0.00006 -1.42938 D2 1.71135 -0.00000 0.00001 -0.00005 -0.00004 1.71131 D3 0.73934 0.00000 0.00001 -0.00003 -0.00002 0.73932 D4 -2.40317 0.00000 0.00001 -0.00001 0.00000 -2.40317 D5 2.82256 -0.00000 0.00002 -0.00010 -0.00008 2.82248 D6 -0.31995 -0.00000 0.00001 -0.00007 -0.00006 -0.32001 D7 -0.92318 -0.00000 -0.00016 -0.00013 -0.00030 -0.92348 D8 2.24528 -0.00000 -0.00017 -0.00010 -0.00026 2.24501 D9 -3.12435 -0.00000 -0.00017 -0.00013 -0.00030 -3.12466 D10 0.04411 0.00000 -0.00018 -0.00010 -0.00027 0.04383 D11 1.06519 -0.00000 -0.00017 -0.00012 -0.00029 1.06490 D12 -2.04954 0.00000 -0.00018 -0.00008 -0.00026 -2.04980 D13 1.19721 -0.00001 -0.00007 0.00008 0.00002 1.19723 D14 -2.90352 0.00000 -0.00006 0.00014 0.00008 -2.90344 D15 -0.82807 0.00000 -0.00006 0.00015 0.00009 -0.82798 D16 0.25034 -0.00000 -0.00016 0.00016 -0.00000 0.25034 D17 -2.91795 0.00000 -0.00015 0.00016 0.00001 -2.91794 D18 -2.89030 -0.00000 -0.00015 0.00013 -0.00002 -2.89032 D19 0.22460 -0.00000 -0.00014 0.00013 -0.00002 0.22458 D20 3.10569 -0.00000 0.00002 -0.00003 -0.00001 3.10568 D21 -0.03190 -0.00000 0.00001 -0.00004 -0.00003 -0.03193 D22 -0.00890 -0.00000 0.00001 -0.00003 -0.00002 -0.00893 D23 3.13669 -0.00000 0.00000 -0.00004 -0.00004 3.13665 D24 -3.11951 0.00000 -0.00001 0.00003 0.00002 -3.11949 D25 0.02523 0.00000 -0.00001 0.00002 0.00001 0.02523 D26 -0.00351 0.00000 0.00000 0.00002 0.00003 -0.00349 D27 3.14122 0.00000 -0.00000 0.00002 0.00002 3.14123 D28 0.01429 0.00000 -0.00001 0.00001 0.00000 0.01429 D29 -3.13110 0.00000 -0.00001 0.00001 -0.00000 -3.13110 D30 -3.13127 0.00000 -0.00000 0.00002 0.00002 -3.13125 D31 0.00653 0.00000 -0.00000 0.00002 0.00002 0.00654 D32 -0.00722 0.00000 0.00000 0.00001 0.00002 -0.00720 D33 3.13336 0.00000 0.00000 -0.00000 0.00000 3.13336 D34 3.13818 0.00000 0.00000 0.00002 0.00002 3.13820 D35 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D36 -0.00518 -0.00000 0.00001 -0.00002 -0.00001 -0.00520 D37 3.13848 -0.00000 0.00001 -0.00001 -0.00001 3.13847 D38 3.13742 0.00000 0.00001 -0.00000 0.00000 3.13743 D39 -0.00210 0.00000 0.00001 0.00000 0.00001 -0.00209 D40 0.01055 -0.00000 -0.00001 -0.00000 -0.00001 0.01054 D41 -3.13424 0.00000 -0.00000 0.00000 0.00000 -3.13424 D42 -3.13311 -0.00000 -0.00001 -0.00001 -0.00002 -3.13313 D43 0.00529 -0.00000 -0.00001 -0.00000 -0.00001 0.00528 D44 -3.12060 0.00000 -0.00001 0.00004 0.00003 -3.12058 D45 0.01755 0.00000 -0.00001 0.00004 0.00003 0.01759 D46 -0.00526 -0.00000 -0.00001 -0.00000 -0.00001 -0.00527 D47 3.13289 -0.00000 -0.00000 0.00000 0.00000 3.13289 D48 3.11952 -0.00000 0.00001 -0.00003 -0.00002 3.11951 D49 -0.01543 -0.00000 0.00002 -0.00004 -0.00002 -0.01545 D50 0.00464 0.00000 0.00001 0.00001 0.00001 0.00466 D51 -3.13031 -0.00000 0.00002 -0.00000 0.00002 -3.13029 D52 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D53 3.14105 0.00000 -0.00001 -0.00000 -0.00001 3.14105 D54 -3.13655 -0.00000 -0.00000 -0.00001 -0.00001 -3.13656 D55 0.00289 0.00000 -0.00001 -0.00000 -0.00001 0.00288 D56 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D57 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D58 -3.13674 -0.00000 0.00001 -0.00000 0.00001 -3.13673 D59 0.00197 -0.00000 0.00001 -0.00002 -0.00001 0.00197 D60 -0.00331 0.00000 -0.00000 0.00001 0.00001 -0.00330 D61 3.13635 0.00000 -0.00000 0.00000 0.00000 3.13635 D62 3.14117 0.00000 -0.00000 0.00002 0.00002 3.14119 D63 -0.00236 0.00000 -0.00000 0.00002 0.00001 -0.00235 D64 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D65 3.13455 0.00000 -0.00002 -0.00000 -0.00002 3.13453 D66 -3.14005 -0.00000 -0.00000 -0.00001 -0.00001 -3.14006 D67 -0.00512 0.00000 -0.00001 0.00000 -0.00001 -0.00513 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.643409D-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) 111.2909 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.168 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2182 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8348 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1922 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5843 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3921 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0235 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0435 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8755 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0637 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.312 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4593 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2125 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7133 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0738 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9775 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0093 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0132 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9165 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1137 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9697 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5955 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8362 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.568 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.621 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3145 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0469 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5329 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8896 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5772 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.21 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6483 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1415 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4823 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2268 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2907 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3898 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0884 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5217 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3372 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6712 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9906 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5791 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.8941 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0534 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3609 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6916 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7207 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3318 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.8944 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6448 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0121 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.5271 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.0308 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4299 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.5951 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.3595 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4448 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3435 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.186 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.6021 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8684 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.943 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8275 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5102 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7192 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7346 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4453 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2014 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9785 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8188 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3986 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4086 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.374 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4135 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5284 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8047 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2534 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2971 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8215 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.761 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1204 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6044 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5787 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.514 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.303 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7974 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0057 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3016 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5015 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7355 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8841 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.266 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3535 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0926 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9692 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7111 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1654 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1541 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9891 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7218 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1132 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1894 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6996 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9757 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1353 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0221 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5962 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9118 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164280 0.242113 0.164499 2 6 0 0.326422 0.504862 1.681078 3 6 0 1.525585 0.034614 2.430995 4 6 0 2.697296 -0.402403 1.800905 5 6 0 3.796899 -0.788613 2.558378 6 6 0 3.734780 -0.759681 3.948536 7 6 0 2.569669 -0.334070 4.585095 8 6 0 1.476509 0.065671 3.831597 9 1 0 0.569323 0.404362 4.314682 10 1 0 2.517910 -0.313422 5.666850 11 1 0 4.591272 -1.068712 4.535794 12 1 0 4.702333 -1.115972 2.062224 13 1 0 2.755555 -0.438704 0.723720 14 8 0 -0.568053 1.115576 2.244008 15 6 0 0.933072 1.266361 -0.659432 16 6 0 0.727480 2.630215 -0.432709 17 6 0 1.400445 3.581383 -1.190655 18 6 0 2.287630 3.183211 -2.187975 19 6 0 2.491823 1.827606 -2.420963 20 6 0 1.818708 0.872703 -1.661744 21 1 0 1.977398 -0.179675 -1.852771 22 1 0 3.176128 1.506872 -3.197646 23 1 0 2.812163 3.924338 -2.779012 24 1 0 1.229864 4.634813 -1.003075 25 1 0 0.036028 2.951424 0.337414 26 8 0 0.547568 -1.071457 -0.219518 27 1 0 -0.089110 -1.696759 0.146554 28 1 0 -0.904679 0.387378 -0.020742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547689 0.000000 3 C 2.652020 1.490470 0.000000 4 C 3.083731 2.541365 1.400323 0.000000 5 C 4.470903 3.806172 2.419255 1.389982 0.000000 6 C 5.298208 4.284547 2.795421 2.411709 1.391846 7 C 5.065526 3.764210 2.422021 2.787951 2.412526 8 C 3.898805 2.477967 1.401806 2.415186 2.781204 9 H 4.173057 2.646690 2.144627 3.390901 3.863293 10 H 6.010330 4.621535 3.402440 3.871128 3.394734 11 H 6.358046 5.367913 3.878910 3.392747 2.149339 12 H 5.102910 4.681984 3.398760 2.144211 1.083117 13 H 2.736960 2.776246 2.156767 1.079370 2.138411 14 O 2.371415 1.220634 2.363634 3.628100 4.772585 15 C 1.522822 2.534935 3.379203 3.456953 4.772706 16 C 2.525249 3.024247 3.946507 4.250410 5.482364 17 C 3.809891 4.343427 5.070659 5.147991 6.236594 18 C 4.323517 5.097986 5.641742 5.379184 6.370333 19 C 3.823069 4.823417 5.262122 4.779051 5.774224 20 C 2.543607 3.679223 4.187938 3.793119 4.947994 21 H 2.744937 3.960101 4.312853 3.730577 4.810366 22 H 4.687735 5.738187 6.047597 5.372162 6.227874 23 H 5.406877 6.145252 6.627926 6.301549 7.188139 24 H 4.668459 5.007732 5.748228 5.948883 6.977619 25 H 2.717851 2.806319 3.887112 4.524634 5.750192 26 O 1.421213 2.479104 3.033995 3.025074 4.284257 27 H 1.955442 2.715615 3.289918 3.489454 4.662905 28 H 1.094572 2.103711 3.470106 4.112952 5.489959 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407212 1.386561 0.000000 9 H 3.392518 2.149369 1.082159 0.000000 10 H 2.152330 1.083190 2.143918 2.478016 0.000000 11 H 1.083490 2.151513 3.388874 4.288929 2.479634 12 H 2.149715 3.394776 3.864311 4.946387 4.290585 13 H 3.385461 3.867262 3.398419 4.287817 4.950425 14 O 4.993634 4.174621 2.793380 2.467213 4.825044 15 C 5.760884 5.722315 4.680419 5.061340 6.710385 16 C 6.303218 6.112202 5.032120 5.245680 7.005374 17 C 7.120762 7.075108 6.130989 6.410379 7.965150 18 C 7.436222 7.637099 6.827314 7.277302 8.601032 19 C 6.986381 7.332377 6.574936 7.147765 8.366445 20 C 6.149086 6.406500 5.562840 6.123559 7.456814 21 H 6.089332 6.466895 5.711665 6.353050 7.540208 22 H 7.517797 8.020469 7.374009 8.027828 9.073368 23 H 8.249313 8.510165 7.770034 8.230495 9.453982 24 H 7.739097 7.596876 6.656721 6.827267 8.404284 25 H 6.363432 5.937727 4.755193 4.752955 6.724719 26 O 5.256254 5.264688 4.309005 4.768383 6.253495 27 H 5.473145 5.350390 4.374570 4.713971 6.259700 28 H 6.212527 5.814233 4.540271 4.579177 6.674873 11 12 13 14 15 11 H 0.000000 12 H 2.476512 0.000000 13 H 4.277695 2.457688 0.000000 14 O 6.053266 5.726240 3.971578 0.000000 15 C 6.769444 5.224008 2.853385 3.272014 0.000000 16 C 7.300478 6.004837 3.855993 3.337267 1.397772 17 C 8.037225 6.599155 4.654274 4.663915 2.420736 18 C 8.282190 6.509835 4.670673 5.663260 2.800997 19 C 7.822584 5.800860 3.885196 5.624214 2.418200 20 C 7.061564 5.112540 2.878873 4.583723 1.394255 21 H 6.959632 4.860979 2.703873 4.994055 2.146088 22 H 8.272990 6.072467 4.397643 6.616918 3.395832 23 H 9.033392 7.239823 5.595398 6.674259 3.884384 24 H 8.631821 7.384148 5.572265 5.114791 3.398918 25 H 7.384994 6.425969 4.363259 2.714839 2.153561 26 O 6.242159 4.740296 2.482999 3.478029 2.409883 27 H 6.447158 5.192786 3.163533 3.540893 3.236441 28 H 7.286130 6.167446 3.825434 2.402640 2.134916 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.412640 1.392942 0.000000 19 C 2.776732 2.404267 1.390555 0.000000 20 C 2.406273 2.780974 2.415626 1.393318 0.000000 21 H 3.387381 3.862231 3.393760 2.148639 1.081283 22 H 3.860395 3.388902 2.149180 1.083688 2.145636 23 H 3.394966 2.152544 1.083388 2.151070 3.398192 24 H 2.143856 1.083512 2.151745 3.388711 3.864460 25 H 1.083684 2.143240 3.391317 3.860381 3.390525 26 O 3.712169 4.829020 5.000484 4.126870 2.734150 27 H 4.441291 5.644970 5.908724 5.067002 3.675847 28 H 2.804279 4.109010 4.764916 4.401312 3.216406 21 22 23 24 25 21 H 0.000000 22 H 2.467809 0.000000 23 H 4.289251 2.480295 0.000000 24 H 4.945713 4.288134 2.482418 0.000000 25 H 4.285978 4.944047 4.285511 2.460885 0.000000 26 O 2.346743 4.735648 6.052881 5.800087 4.093339 27 H 3.251046 5.666454 6.969437 6.568877 4.653782 28 H 3.461827 5.291405 5.825209 4.854066 2.754549 26 27 28 26 O 0.000000 27 H 0.964556 0.000000 28 H 2.068026 2.244274 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 -0.633226 1.186796 1.001574 2 6 0 0.601290 1.384602 0.089333 3 6 0 1.653509 0.336732 -0.038351 4 6 0 1.476119 -0.981003 0.400979 5 6 0 2.481676 -1.922285 0.214187 6 6 0 3.678382 -1.557120 -0.395553 7 6 0 3.867643 -0.245510 -0.828792 8 6 0 2.860362 0.691709 -0.656863 9 1 0 2.993382 1.710951 -0.995269 10 1 0 4.799201 0.041783 -1.300979 11 1 0 4.462959 -2.291698 -0.532612 12 1 0 2.331760 -2.941553 0.548496 13 1 0 0.556687 -1.275153 0.883846 14 8 0 0.682096 2.435571 -0.526202 15 6 0 -1.707971 0.361810 0.306370 16 6 0 -2.162412 0.744714 -0.958792 17 6 0 -3.160309 0.019947 -1.599884 18 6 0 -3.720188 -1.097427 -0.984827 19 6 0 -3.275217 -1.479524 0.275984 20 6 0 -2.274522 -0.754701 0.919861 21 1 0 -1.937963 -1.053701 1.902969 22 1 0 -3.707365 -2.344329 0.765614 23 1 0 -4.498106 -1.662419 -1.484184 24 1 0 -3.502154 0.329850 -2.580241 25 1 0 -1.737305 1.615083 -1.444707 26 8 0 -0.313029 0.602090 2.256739 27 1 0 0.197899 1.238500 2.770843 28 1 0 -1.022348 2.198958 1.150571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426587 0.3411622 0.3162811 ********************************************************************** 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 -10.24815 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19032 -10.18895 -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 -- -0.79070 -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 -0.45325 -0.44428 -0.44290 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41151 -0.38480 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35924 -0.35594 -0.35209 Alpha occ. eigenvalues -- -0.32108 -0.28059 -0.27149 -0.26983 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07995 -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 0.04477 0.04567 0.05260 Alpha virt. eigenvalues -- 0.05747 0.06388 0.07216 0.07429 0.07844 Alpha virt. eigenvalues -- 0.08129 0.09088 0.09414 0.10618 0.10851 Alpha virt. eigenvalues -- 0.11083 0.11694 0.12286 0.12495 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13774 0.14040 0.14222 0.14642 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15929 0.16112 0.16647 Alpha virt. eigenvalues -- 0.16741 0.17587 0.17840 0.17975 0.18394 Alpha virt. eigenvalues -- 0.18918 0.19116 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20788 0.21318 0.21771 Alpha virt. eigenvalues -- 0.22138 0.22404 0.22796 0.23096 0.23159 Alpha virt. eigenvalues -- 0.23499 0.23878 0.24165 0.24241 0.24901 Alpha virt. eigenvalues -- 0.25059 0.26055 0.26400 0.26861 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27580 0.28071 0.28553 0.28674 Alpha virt. eigenvalues -- 0.29821 0.30270 0.30951 0.31787 0.32028 Alpha virt. eigenvalues -- 0.32290 0.32564 0.32987 0.33767 0.34061 Alpha virt. eigenvalues -- 0.34444 0.35872 0.36325 0.37459 0.38499 Alpha virt. eigenvalues -- 0.38913 0.41846 0.42521 0.43366 0.45020 Alpha virt. eigenvalues -- 0.45328 0.46569 0.47270 0.48499 0.49321 Alpha virt. eigenvalues -- 0.49673 0.50457 0.50779 0.50837 0.51283 Alpha virt. eigenvalues -- 0.51987 0.52287 0.52539 0.52904 0.53343 Alpha virt. eigenvalues -- 0.53760 0.54800 0.55143 0.55573 0.57160 Alpha virt. eigenvalues -- 0.57491 0.58883 0.59920 0.60358 0.60748 Alpha virt. eigenvalues -- 0.61006 0.62474 0.62684 0.63037 0.63517 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64629 0.65085 0.65487 Alpha virt. eigenvalues -- 0.66066 0.66693 0.66986 0.67862 0.68768 Alpha virt. eigenvalues -- 0.69873 0.70273 0.70557 0.70668 0.71113 Alpha virt. eigenvalues -- 0.72116 0.72909 0.73811 0.74648 0.75631 Alpha virt. eigenvalues -- 0.75831 0.76332 0.76764 0.77047 0.78236 Alpha virt. eigenvalues -- 0.79214 0.79689 0.79920 0.80277 0.80879 Alpha virt. eigenvalues -- 0.80989 0.81489 0.81550 0.82198 0.83058 Alpha virt. eigenvalues -- 0.83236 0.83895 0.84353 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86146 0.87888 0.89317 0.90063 0.92105 Alpha virt. eigenvalues -- 0.93165 0.95394 0.96512 0.99068 0.99499 Alpha virt. eigenvalues -- 1.01498 1.02873 1.03207 1.04359 1.06103 Alpha virt. eigenvalues -- 1.06855 1.07992 1.08545 1.11036 1.11983 Alpha virt. eigenvalues -- 1.13375 1.14844 1.15390 1.15867 1.16944 Alpha virt. eigenvalues -- 1.17486 1.18773 1.19285 1.20282 1.21856 Alpha virt. eigenvalues -- 1.22067 1.22728 1.23533 1.25245 1.25713 Alpha virt. eigenvalues -- 1.27554 1.28330 1.28708 1.29798 1.30377 Alpha virt. eigenvalues -- 1.31771 1.32685 1.33029 1.33337 1.33823 Alpha virt. eigenvalues -- 1.34271 1.34936 1.35697 1.36364 1.37445 Alpha virt. eigenvalues -- 1.38144 1.39163 1.40376 1.42770 1.43326 Alpha virt. eigenvalues -- 1.46053 1.47102 1.48143 1.48402 1.51034 Alpha virt. eigenvalues -- 1.51644 1.52981 1.54473 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57555 1.58117 1.59194 1.60372 1.61740 Alpha virt. eigenvalues -- 1.62628 1.63902 1.65044 1.66113 1.67053 Alpha virt. eigenvalues -- 1.68672 1.72182 1.75229 1.75977 1.76485 Alpha virt. eigenvalues -- 1.78390 1.78901 1.79983 1.81228 1.83000 Alpha virt. eigenvalues -- 1.85160 1.86318 1.91573 1.93130 1.95770 Alpha virt. eigenvalues -- 1.96381 1.98508 1.99957 2.00636 2.02851 Alpha virt. eigenvalues -- 2.07118 2.10400 2.12500 2.15841 2.17977 Alpha virt. eigenvalues -- 2.20521 2.21673 2.23183 2.24760 2.30407 Alpha virt. eigenvalues -- 2.33701 2.34529 2.34784 2.35686 2.38780 Alpha virt. eigenvalues -- 2.42757 2.44691 2.47926 2.54674 2.58795 Alpha virt. eigenvalues -- 2.60943 2.62339 2.63681 2.64534 2.65899 Alpha virt. eigenvalues -- 2.66475 2.66746 2.66896 2.68292 2.70226 Alpha virt. eigenvalues -- 2.73345 2.74459 2.75408 2.75692 2.76808 Alpha virt. eigenvalues -- 2.77721 2.78894 2.81957 2.82935 2.83573 Alpha virt. eigenvalues -- 2.83768 2.84584 2.85330 2.87307 2.89316 Alpha virt. eigenvalues -- 2.90160 2.92661 2.94284 2.94630 2.97861 Alpha virt. eigenvalues -- 2.98403 2.99592 3.02897 3.05997 3.07646 Alpha virt. eigenvalues -- 3.09191 3.10452 3.11571 3.11916 3.12241 Alpha virt. eigenvalues -- 3.14041 3.16016 3.16778 3.17740 3.17974 Alpha virt. eigenvalues -- 3.19549 3.21980 3.23139 3.26456 3.28305 Alpha virt. eigenvalues -- 3.28546 3.29586 3.29959 3.30084 3.30769 Alpha virt. eigenvalues -- 3.31925 3.32629 3.33096 3.33662 3.36491 Alpha virt. eigenvalues -- 3.39123 3.39464 3.41012 3.42485 3.43291 Alpha virt. eigenvalues -- 3.44791 3.46033 3.47341 3.48159 3.48759 Alpha virt. eigenvalues -- 3.49933 3.51131 3.51926 3.54845 3.55161 Alpha virt. eigenvalues -- 3.56977 3.57364 3.58001 3.58388 3.59137 Alpha virt. eigenvalues -- 3.60814 3.61848 3.62130 3.62841 3.63782 Alpha virt. eigenvalues -- 3.65149 3.65508 3.66437 3.68171 3.68833 Alpha virt. eigenvalues -- 3.70127 3.71013 3.74223 3.75055 3.75499 Alpha virt. eigenvalues -- 3.76002 3.76463 3.77537 3.79014 3.80163 Alpha virt. eigenvalues -- 3.83106 3.86059 3.86982 3.87217 3.88972 Alpha virt. eigenvalues -- 3.89953 3.91138 3.92090 3.92736 3.93880 Alpha virt. eigenvalues -- 3.94463 3.95637 3.96975 3.97304 4.02131 Alpha virt. eigenvalues -- 4.03594 4.07327 4.09177 4.10555 4.11741 Alpha virt. eigenvalues -- 4.16915 4.18354 4.26301 4.33180 4.53159 Alpha virt. eigenvalues -- 4.53766 4.56108 4.58289 4.64980 4.66253 Alpha virt. eigenvalues -- 4.82180 4.83082 4.86500 4.91579 5.12321 Alpha virt. eigenvalues -- 5.15562 5.29122 5.29533 5.42247 5.51507 Alpha virt. eigenvalues -- 5.85968 6.05277 6.82237 6.87787 6.91173 Alpha virt. eigenvalues -- 7.01530 7.05302 7.06508 7.20254 7.25721 Alpha virt. eigenvalues -- 7.29209 7.36732 23.66671 23.68674 23.90420 Alpha virt. eigenvalues -- 23.97427 24.00282 24.00324 24.05300 24.07913 Alpha virt. eigenvalues -- 24.09868 24.10805 24.13321 24.14023 24.19475 Alpha virt. eigenvalues -- 24.20931 50.02285 50.05061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.601690 -1.305485 0.307683 -0.136130 -0.187632 0.019853 2 C -1.305485 8.427712 -1.971221 0.369728 0.229587 -0.068357 3 C 0.307683 -1.971221 10.017997 -0.131380 0.036777 -1.005866 4 C -0.136130 0.369728 -0.131380 8.786183 -1.112990 0.282452 5 C -0.187632 0.229587 0.036777 -1.112990 8.965105 -0.209879 6 C 0.019853 -0.068357 -1.005866 0.282452 -0.209879 5.635954 7 C -0.112413 -0.076393 0.542419 -0.375626 0.774186 -0.042350 8 C 0.057009 -0.285194 -2.706697 -1.624406 -2.484955 1.134606 9 H 0.006281 -0.006817 -0.126833 0.004011 -0.011768 0.033632 10 H 0.000292 0.003248 0.022350 -0.007361 0.022559 -0.080354 11 H -0.000055 0.001095 -0.001213 0.021217 -0.068783 0.447489 12 H 0.001568 -0.000768 0.043456 -0.066819 0.438893 -0.090068 13 H 0.017488 0.026107 -0.129922 0.460580 -0.039169 0.021028 14 O -0.039121 0.402960 0.084530 -0.041209 -0.002791 -0.010430 15 C -2.062755 0.610510 -0.275073 0.343718 0.179359 -0.028072 16 C 0.498323 -0.173872 -0.133191 0.444178 0.152996 -0.005548 17 C -0.531928 0.154337 -0.066148 0.089125 0.016332 -0.002674 18 C 0.113817 -0.015919 0.024360 -0.013135 -0.010370 -0.000048 19 C -0.470401 -0.128831 0.046929 -0.055939 0.049565 -0.000842 20 C 0.674470 -0.120050 0.382443 -0.561796 -0.241228 0.014803 21 H 0.028485 -0.016642 -0.007180 0.002810 0.004426 0.000387 22 H 0.001222 0.001883 -0.000790 0.000266 -0.000315 0.000002 23 H 0.000302 -0.000296 0.000257 -0.000253 -0.000094 -0.000004 24 H 0.003504 -0.000940 0.000501 -0.000190 -0.000121 0.000004 25 H -0.002641 0.035400 -0.012212 0.006770 0.000059 -0.000087 26 O 0.067644 -0.276469 0.190318 -0.136389 -0.032674 -0.000272 27 H 0.176440 -0.044811 0.032037 -0.032792 -0.015583 0.001689 28 H 0.457041 -0.152996 0.026459 0.004896 0.002165 -0.000138 7 8 9 10 11 12 1 C -0.112413 0.057009 0.006281 0.000292 -0.000055 0.001568 2 C -0.076393 -0.285194 -0.006817 0.003248 0.001095 -0.000768 3 C 0.542419 -2.706697 -0.126833 0.022350 -0.001213 0.043456 4 C -0.375626 -1.624406 0.004011 -0.007361 0.021217 -0.066819 5 C 0.774186 -2.484955 -0.011768 0.022559 -0.068783 0.438893 6 C -0.042350 1.134606 0.033632 -0.080354 0.447489 -0.090068 7 C 5.998263 -0.865748 -0.054797 0.447797 -0.079961 0.020054 8 C -0.865748 12.578557 0.494265 -0.064467 0.023051 -0.001935 9 H -0.054797 0.494265 0.534239 -0.005315 -0.000325 0.000088 10 H 0.447797 -0.064467 -0.005315 0.555529 -0.005040 -0.000340 11 H -0.079961 0.023051 -0.000325 -0.005040 0.554125 -0.005045 12 H 0.020054 -0.001935 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003467 -0.005281 -0.000289 0.000098 -0.000370 -0.004262 14 O 0.025281 -0.139196 0.010374 0.000127 0.000001 0.000034 15 C 0.104299 -0.314074 -0.000576 -0.000099 0.000067 -0.000195 16 C -0.050159 -0.382256 -0.001554 0.000020 -0.000050 -0.000256 17 C -0.012209 -0.106574 -0.000314 0.000019 -0.000016 -0.000036 18 C -0.001992 0.009382 -0.000017 -0.000001 0.000002 0.000000 19 C 0.000610 0.011900 0.000005 -0.000003 0.000005 0.000337 20 C 0.004643 0.562292 0.000533 -0.000054 0.000045 -0.000072 21 H -0.000042 -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 0.000265 -0.006140 -0.000003 0.000000 -0.000000 0.000000 26 O 0.000012 0.107493 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002264 0.029593 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001654 -0.002253 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017488 -0.039121 -2.062755 0.498323 -0.531928 0.113817 2 C 0.026107 0.402960 0.610510 -0.173872 0.154337 -0.015919 3 C -0.129922 0.084530 -0.275073 -0.133191 -0.066148 0.024360 4 C 0.460580 -0.041209 0.343718 0.444178 0.089125 -0.013135 5 C -0.039169 -0.002791 0.179359 0.152996 0.016332 -0.010370 6 C 0.021028 -0.010430 -0.028072 -0.005548 -0.002674 -0.000048 7 C -0.003467 0.025281 0.104299 -0.050159 -0.012209 -0.001992 8 C -0.005281 -0.139196 -0.314074 -0.382256 -0.106574 0.009382 9 H -0.000289 0.010374 -0.000576 -0.001554 -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 -0.004262 0.000034 -0.000195 -0.000256 -0.000036 0.000000 13 H 0.542280 -0.000084 -0.011407 -0.007958 -0.000520 -0.001031 14 O -0.000084 8.221618 -0.085036 0.001698 0.034434 -0.000477 15 C -0.011407 -0.085036 9.134528 -1.168357 0.388562 -0.833212 16 C -0.007958 0.001698 -1.168357 9.188353 -0.508916 0.459841 17 C -0.000520 0.034434 0.388562 -0.508916 6.991221 0.069038 18 C -0.001031 -0.000477 -0.833212 0.459841 0.069038 5.492927 19 C -0.004577 0.007021 0.473433 -0.515219 0.815315 0.109786 20 C 0.007455 -0.004338 -1.212076 -1.616119 -1.408884 0.368379 21 H 0.001228 -0.000026 -0.132575 0.013861 -0.009235 0.029931 22 H 0.000008 -0.000006 0.026022 -0.012158 0.027486 -0.083004 23 H 0.000002 0.000000 -0.007583 0.033141 -0.088040 0.460703 24 H 0.000002 -0.000017 0.024799 -0.075599 0.455938 -0.082006 25 H 0.000009 -0.000526 -0.085677 0.440977 -0.064014 0.025938 26 O -0.008675 0.006416 0.181614 0.221444 0.028417 -0.005021 27 H 0.000011 -0.000965 -0.089997 -0.005607 -0.002716 0.000918 28 H -0.000170 0.001331 0.002282 -0.070379 -0.003642 -0.001355 19 20 21 22 23 24 1 C -0.470401 0.674470 0.028485 0.001222 0.000302 0.003504 2 C -0.128831 -0.120050 -0.016642 0.001883 -0.000296 -0.000940 3 C 0.046929 0.382443 -0.007180 -0.000790 0.000257 0.000501 4 C -0.055939 -0.561796 0.002810 0.000266 -0.000253 -0.000190 5 C 0.049565 -0.241228 0.004426 -0.000315 -0.000094 -0.000121 6 C -0.000842 0.014803 0.000387 0.000002 -0.000004 0.000004 7 C 0.000610 0.004643 -0.000042 0.000006 -0.000001 -0.000010 8 C 0.011900 0.562292 -0.002771 -0.000012 -0.000000 -0.000125 9 H 0.000005 0.000533 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 0.000045 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000072 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004577 0.007455 0.001228 0.000008 0.000002 0.000002 14 O 0.007021 -0.004338 -0.000026 -0.000006 0.000000 -0.000017 15 C 0.473433 -1.212076 -0.132575 0.026022 -0.007583 0.024799 16 C -0.515219 -1.616119 0.013861 -0.012158 0.033141 -0.075599 17 C 0.815315 -1.408884 -0.009235 0.027486 -0.088040 0.455938 18 C 0.109786 0.368379 0.029931 -0.083004 0.460703 -0.082006 19 C 7.028139 -1.560829 -0.055002 0.462347 -0.079946 0.026221 20 C -1.560829 10.501692 0.489545 -0.080446 0.024825 -0.009515 21 H -0.055002 0.489545 0.531778 -0.005105 -0.000358 0.000081 22 H 0.462347 -0.080446 -0.005105 0.562180 -0.005160 -0.000367 23 H -0.079946 0.024825 -0.000358 -0.005160 0.562435 -0.005015 24 H 0.026221 -0.009515 0.000081 -0.000367 -0.005015 0.561304 25 H -0.011959 0.018406 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098885 -0.367812 0.004459 -0.000020 -0.000009 0.000025 27 H -0.020858 0.025083 -0.001042 -0.000002 -0.000000 -0.000001 28 H 0.017882 0.043291 -0.000059 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002641 0.067644 0.176440 0.457041 2 C 0.035400 -0.276469 -0.044811 -0.152996 3 C -0.012212 0.190318 0.032037 0.026459 4 C 0.006770 -0.136389 -0.032792 0.004896 5 C 0.000059 -0.032674 -0.015583 0.002165 6 C -0.000087 -0.000272 0.001689 -0.000138 7 C 0.000265 0.000012 -0.002264 0.001654 8 C -0.006140 0.107493 0.029593 -0.002253 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 -0.008675 0.000011 -0.000170 14 O -0.000526 0.006416 -0.000965 0.001331 15 C -0.085677 0.181614 -0.089997 0.002282 16 C 0.440977 0.221444 -0.005607 -0.070379 17 C -0.064014 0.028417 -0.002716 -0.003642 18 C 0.025938 -0.005021 0.000918 -0.001355 19 C -0.011959 0.098885 -0.020858 0.017882 20 C 0.018406 -0.367812 0.025083 0.043291 21 H -0.000301 0.004459 -0.001042 -0.000059 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 0.539865 0.000191 -0.000066 0.001114 26 O 0.000191 8.135365 0.227313 -0.038820 27 H -0.000066 0.227313 0.451195 -0.011269 28 H 0.001114 -0.038820 -0.011269 0.573592 Mulliken charges: 1 1 C -0.184553 2 C 0.382494 3 C 0.809208 4 C -0.519520 5 C -0.453658 6 C -0.046909 7 C -0.242060 8 C -0.016064 9 H 0.125366 10 H 0.111008 11 H 0.113748 12 H 0.110737 13 H 0.140887 14 O -0.471605 15 C 0.837571 16 C -0.727633 17 C -0.264360 18 C -0.117436 19 C -0.243974 20 C 0.065313 21 H 0.123349 22 H 0.105864 23 H 0.105445 24 H 0.106726 25 H 0.120089 26 O -0.403107 27 H 0.283682 28 H 0.149391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035162 2 C 0.382494 3 C 0.809208 4 C -0.378633 5 C -0.342922 6 C 0.066839 7 C -0.131052 8 C 0.109303 14 O -0.471605 15 C 0.837571 16 C -0.607544 17 C -0.157634 18 C -0.011991 19 C -0.138110 20 C 0.188662 26 O -0.119425 Electronic spatial extent (au): = 3738.3732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1172 Y= -2.1640 Z= 1.2302 Tot= 2.7285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0939 YY= -92.7706 ZZ= -90.2131 XY= -1.0596 XZ= 2.3260 YZ= 3.8572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2653 YY= -4.4114 ZZ= -1.8539 XY= -1.0596 XZ= 2.3260 YZ= 3.8572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4398 YYY= -23.6198 ZZZ= 16.0490 XYY= 0.5735 XXY= -26.1739 XXZ= -29.3810 XZZ= -6.0561 YZZ= 17.5693 YYZ= 23.3742 XYZ= 5.0359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3353.8132 YYYY= -989.0873 ZZZZ= -600.0785 XXXY= 37.1006 XXXZ= -33.1588 YYYX= -32.0285 YYYZ= 20.5642 ZZZX= 43.6328 ZZZY= 27.5025 XXYY= -673.5514 XXZZ= -675.5318 YYZZ= -246.0716 XXYZ= 1.0998 YYXZ= -1.6241 ZZXY= 17.0328 N-N= 1.010796624179D+03 E-N=-3.632383638584D+03 KE= 6.885119443097D+02 B after Tr= 0.076379 -0.319464 -0.120629 Rot= 0.999337 -0.001935 0.016224 -0.032542 Ang= -4.17 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=1.54768875 B2=1.49047007 B3=1.40032283 B4=1.38998172 B5=1.39184594 B6=1.39421527 B7=1.40180556 B8=1.08215895 B9=1.08318964 B10=1.08348979 B11=1.08311737 B12=1.07936998 B13=1.22063372 B14=1.52282215 B15=1.3977725 B16=1.38999432 B17=1.39294172 B18=1.3905547 B19=1.39425507 B20=1.0812832 B21=1.08368764 B22=1.0833875 B23=1.08351192 B24=1.0836844 B25=1.42121289 B26=0.96455643 B27=1.09457227 A1=121.58433929 A2=123.04346417 A3=120.22832378 A4=120.21250309 A5=119.97749723 A6=119.06371602 A7=118.83624641 A8=119.96967362 A9=120.01322438 A10=119.71334867 A11=119.45928253 A12=117.39210804 A13=111.29092608 A14=119.62103251 A15=120.53289348 A16=120.20998745 A17=119.48232254 A18=119.04694075 A19=119.67116119 A20=119.52170138 A21=120.29070979 A22=120.14154767 A23=119.88960193 A24=113.16802239 A25=108.57912329 A26=104.21820404 D1=14.34345927 D2=177.94304222 D3=0.81882149 D4=-0.41352661 D5=-0.51018515 D6=179.97853344 D7=-179.51398529 D8=179.76104215 D9=-179.39858375 D10=-179.40863513 D11=179.94746606 D12=-81.89406475 D13=-52.89443338 D14=-178.79738938 D15=0.09263373 D16=0.15413944 D17=-0.30158467 D18=-179.35354604 D19=-179.91177796 D20=179.97574575 D21=-179.72180277 D22=179.50154786 D23=42.36088493 D24=68.59513568 D25=161.72072646 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin I (PCM=ethanol)\\0,1\C,0.164279810 9,0.2421131968,0.1644986235\C,0.3264216779,0.5048623417,1.6810781182\C ,1.5255848526,0.0346135564,2.4309946359\C,2.697296069,-0.4024034862,1. 8009049932\C,3.7968987967,-0.7886130178,2.5583779193\C,3.7347801819,-0 .7596813155,3.9485359517\C,2.569668982,-0.334070255,4.5850949309\C,1.4 765088333,0.065671162,3.8315965761\H,0.5693232499,0.40436153,4.3146815 953\H,2.5179099224,-0.313421823,5.6668501891\H,4.5912720485,-1.0687121 01,4.5357937941\H,4.7023328629,-1.1159723886,2.0622244932\H,2.75555492 01,-0.4387044926,0.7237199111\O,-0.5680532975,1.1155760355,2.244007946 3\C,0.9330718642,1.2663613965,-0.6594320219\C,0.7274801238,2.630215075 9,-0.4327094318\C,1.4004446291,3.5813834258,-1.1906551859\C,2.28763040 73,3.1832106502,-2.1879748333\C,2.4918227305,1.8276058882,-2.420963269 \C,1.8187079886,0.8727034806,-1.6617440042\H,1.9773976712,-0.179674657 9,-1.8527706777\H,3.1761275057,1.5068723428,-3.1976458744\H,2.81216269 62,3.9243375479,-2.7790122983\H,1.229863902,4.6348130434,-1.0030749483 \H,0.0360280538,2.9514238717,0.3374144681\O,0.5475675991,-1.0714574359 ,-0.2195179621\H,-0.0891101408,-1.6967586974,0.1465542812\H,-0.9046789 243,0.3873775035,-0.0207416616\\Version=ES64L-G16RevC.01\State=1-A\HF= -691.3688158\RMSD=3.210e-09\RMSF=4.277e-06\Dipole=0.8030992,-0.7122789 ,-0.0068398\Quadrupole=-1.8702503,0.8288914,1.0413589,1.7349223,2.5264 007,-4.1213343\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 18 hours 27 minutes 17.1 seconds. Elapsed time: 0 days 1 hours 32 minutes 41.6 seconds. File lengths (MBytes): RWF= 252 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:08:57 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-13362/632220/Gau-8593.chk" -------------------------------- C14H12O2 benzoin I (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1642798109,0.2421131968,0.1644986235 C,0,0.3264216779,0.5048623417,1.6810781182 C,0,1.5255848526,0.0346135564,2.4309946359 C,0,2.697296069,-0.4024034862,1.8009049932 C,0,3.7968987967,-0.7886130178,2.5583779193 C,0,3.7347801819,-0.7596813155,3.9485359517 C,0,2.569668982,-0.334070255,4.5850949309 C,0,1.4765088333,0.065671162,3.8315965761 H,0,0.5693232499,0.40436153,4.3146815953 H,0,2.5179099224,-0.313421823,5.6668501891 H,0,4.5912720485,-1.068712101,4.5357937941 H,0,4.7023328629,-1.1159723886,2.0622244932 H,0,2.7555549201,-0.4387044926,0.7237199111 O,0,-0.5680532975,1.1155760355,2.2440079463 C,0,0.9330718642,1.2663613965,-0.6594320219 C,0,0.7274801238,2.6302150759,-0.4327094318 C,0,1.4004446291,3.5813834258,-1.1906551859 C,0,2.2876304073,3.1832106502,-2.1879748333 C,0,2.4918227305,1.8276058882,-2.420963269 C,0,1.8187079886,0.8727034806,-1.6617440042 H,0,1.9773976712,-0.1796746579,-1.8527706777 H,0,3.1761275057,1.5068723428,-3.1976458744 H,0,2.8121626962,3.9243375479,-2.7790122983 H,0,1.229863902,4.6348130434,-1.0030749483 H,0,0.0360280538,2.9514238717,0.3374144681 O,0,0.5475675991,-1.0714574359,-0.2195179621 H,0,-0.0891101408,-1.6967586974,0.1465542812 H,0,-0.9046789243,0.3873775035,-0.0207416616 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) 111.2909 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 113.168 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.2182 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.8348 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1922 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.896 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5843 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.3921 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0235 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.0435 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8755 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0637 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2283 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.312 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4593 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2125 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7133 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0738 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9775 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0093 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0132 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9165 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1137 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9697 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5955 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8362 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.568 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.621 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.3145 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0469 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5329 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8896 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.5772 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.21 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6483 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1415 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.4823 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2268 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2907 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.3898 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0884 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.5217 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3372 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6712 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9906 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.5791 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -81.8941 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 98.0534 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 42.3609 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -137.6916 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 161.7207 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -18.3318 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -52.8944 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 128.6448 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -179.0121 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 2.5271 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 61.0308 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -117.4299 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 68.5951 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -166.3595 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -47.4448 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 14.3435 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -167.186 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -165.6021 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 12.8684 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.943 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.8275 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.5102 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.7192 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.7346 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.4453 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2014 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9785 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.8188 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3986 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.4086 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.374 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4135 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.5284 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.8047 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2534 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.2971 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8215 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.761 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1204 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6044 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5787 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.514 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.303 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.7974 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.0057 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3016 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.5015 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.7355 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.8841 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.266 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.3535 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0926 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.9692 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.7111 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1654 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1541 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9891 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7218 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1132 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1894 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6996 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9757 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.1353 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0221 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.5962 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9118 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2934 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 0.164280 0.242113 0.164499 2 6 0 0.326422 0.504862 1.681078 3 6 0 1.525585 0.034614 2.430995 4 6 0 2.697296 -0.402403 1.800905 5 6 0 3.796899 -0.788613 2.558378 6 6 0 3.734780 -0.759681 3.948536 7 6 0 2.569669 -0.334070 4.585095 8 6 0 1.476509 0.065671 3.831597 9 1 0 0.569323 0.404362 4.314682 10 1 0 2.517910 -0.313422 5.666850 11 1 0 4.591272 -1.068712 4.535794 12 1 0 4.702333 -1.115972 2.062224 13 1 0 2.755555 -0.438704 0.723720 14 8 0 -0.568053 1.115576 2.244008 15 6 0 0.933072 1.266361 -0.659432 16 6 0 0.727480 2.630215 -0.432709 17 6 0 1.400445 3.581383 -1.190655 18 6 0 2.287630 3.183211 -2.187975 19 6 0 2.491823 1.827606 -2.420963 20 6 0 1.818708 0.872703 -1.661744 21 1 0 1.977398 -0.179675 -1.852771 22 1 0 3.176128 1.506872 -3.197646 23 1 0 2.812163 3.924338 -2.779012 24 1 0 1.229864 4.634813 -1.003075 25 1 0 0.036028 2.951424 0.337414 26 8 0 0.547568 -1.071457 -0.219518 27 1 0 -0.089110 -1.696759 0.146554 28 1 0 -0.904679 0.387378 -0.020742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547689 0.000000 3 C 2.652020 1.490470 0.000000 4 C 3.083731 2.541365 1.400323 0.000000 5 C 4.470903 3.806172 2.419255 1.389982 0.000000 6 C 5.298208 4.284547 2.795421 2.411709 1.391846 7 C 5.065526 3.764210 2.422021 2.787951 2.412526 8 C 3.898805 2.477967 1.401806 2.415186 2.781204 9 H 4.173057 2.646690 2.144627 3.390901 3.863293 10 H 6.010330 4.621535 3.402440 3.871128 3.394734 11 H 6.358046 5.367913 3.878910 3.392747 2.149339 12 H 5.102910 4.681984 3.398760 2.144211 1.083117 13 H 2.736960 2.776246 2.156767 1.079370 2.138411 14 O 2.371415 1.220634 2.363634 3.628100 4.772585 15 C 1.522822 2.534935 3.379203 3.456953 4.772706 16 C 2.525249 3.024247 3.946507 4.250410 5.482364 17 C 3.809891 4.343427 5.070659 5.147991 6.236594 18 C 4.323517 5.097986 5.641742 5.379184 6.370333 19 C 3.823069 4.823417 5.262122 4.779051 5.774224 20 C 2.543607 3.679223 4.187938 3.793119 4.947994 21 H 2.744937 3.960101 4.312853 3.730577 4.810366 22 H 4.687735 5.738187 6.047597 5.372162 6.227874 23 H 5.406877 6.145252 6.627926 6.301549 7.188139 24 H 4.668459 5.007732 5.748228 5.948883 6.977619 25 H 2.717851 2.806319 3.887112 4.524634 5.750192 26 O 1.421213 2.479104 3.033995 3.025074 4.284257 27 H 1.955442 2.715615 3.289918 3.489454 4.662905 28 H 1.094572 2.103711 3.470106 4.112952 5.489959 6 7 8 9 10 6 C 0.000000 7 C 1.394215 0.000000 8 C 2.407212 1.386561 0.000000 9 H 3.392518 2.149369 1.082159 0.000000 10 H 2.152330 1.083190 2.143918 2.478016 0.000000 11 H 1.083490 2.151513 3.388874 4.288929 2.479634 12 H 2.149715 3.394776 3.864311 4.946387 4.290585 13 H 3.385461 3.867262 3.398419 4.287817 4.950425 14 O 4.993634 4.174621 2.793380 2.467213 4.825044 15 C 5.760884 5.722315 4.680419 5.061340 6.710385 16 C 6.303218 6.112202 5.032120 5.245680 7.005374 17 C 7.120762 7.075108 6.130989 6.410379 7.965150 18 C 7.436222 7.637099 6.827314 7.277302 8.601032 19 C 6.986381 7.332377 6.574936 7.147765 8.366445 20 C 6.149086 6.406500 5.562840 6.123559 7.456814 21 H 6.089332 6.466895 5.711665 6.353050 7.540208 22 H 7.517797 8.020469 7.374009 8.027828 9.073368 23 H 8.249313 8.510165 7.770034 8.230495 9.453982 24 H 7.739097 7.596876 6.656721 6.827267 8.404284 25 H 6.363432 5.937727 4.755193 4.752955 6.724719 26 O 5.256254 5.264688 4.309005 4.768383 6.253495 27 H 5.473145 5.350390 4.374570 4.713971 6.259700 28 H 6.212527 5.814233 4.540271 4.579177 6.674873 11 12 13 14 15 11 H 0.000000 12 H 2.476512 0.000000 13 H 4.277695 2.457688 0.000000 14 O 6.053266 5.726240 3.971578 0.000000 15 C 6.769444 5.224008 2.853385 3.272014 0.000000 16 C 7.300478 6.004837 3.855993 3.337267 1.397772 17 C 8.037225 6.599155 4.654274 4.663915 2.420736 18 C 8.282190 6.509835 4.670673 5.663260 2.800997 19 C 7.822584 5.800860 3.885196 5.624214 2.418200 20 C 7.061564 5.112540 2.878873 4.583723 1.394255 21 H 6.959632 4.860979 2.703873 4.994055 2.146088 22 H 8.272990 6.072467 4.397643 6.616918 3.395832 23 H 9.033392 7.239823 5.595398 6.674259 3.884384 24 H 8.631821 7.384148 5.572265 5.114791 3.398918 25 H 7.384994 6.425969 4.363259 2.714839 2.153561 26 O 6.242159 4.740296 2.482999 3.478029 2.409883 27 H 6.447158 5.192786 3.163533 3.540893 3.236441 28 H 7.286130 6.167446 3.825434 2.402640 2.134916 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.412640 1.392942 0.000000 19 C 2.776732 2.404267 1.390555 0.000000 20 C 2.406273 2.780974 2.415626 1.393318 0.000000 21 H 3.387381 3.862231 3.393760 2.148639 1.081283 22 H 3.860395 3.388902 2.149180 1.083688 2.145636 23 H 3.394966 2.152544 1.083388 2.151070 3.398192 24 H 2.143856 1.083512 2.151745 3.388711 3.864460 25 H 1.083684 2.143240 3.391317 3.860381 3.390525 26 O 3.712169 4.829020 5.000484 4.126870 2.734150 27 H 4.441291 5.644970 5.908724 5.067002 3.675847 28 H 2.804279 4.109010 4.764916 4.401312 3.216406 21 22 23 24 25 21 H 0.000000 22 H 2.467809 0.000000 23 H 4.289251 2.480295 0.000000 24 H 4.945713 4.288134 2.482418 0.000000 25 H 4.285978 4.944047 4.285511 2.460885 0.000000 26 O 2.346743 4.735648 6.052881 5.800087 4.093339 27 H 3.251046 5.666454 6.969437 6.568877 4.653782 28 H 3.461827 5.291405 5.825209 4.854066 2.754549 26 27 28 26 O 0.000000 27 H 0.964556 0.000000 28 H 2.068026 2.244274 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 -0.633226 1.186796 1.001574 2 6 0 0.601290 1.384602 0.089333 3 6 0 1.653509 0.336732 -0.038351 4 6 0 1.476119 -0.981003 0.400979 5 6 0 2.481676 -1.922285 0.214187 6 6 0 3.678382 -1.557120 -0.395553 7 6 0 3.867643 -0.245510 -0.828792 8 6 0 2.860362 0.691709 -0.656863 9 1 0 2.993382 1.710951 -0.995269 10 1 0 4.799201 0.041783 -1.300979 11 1 0 4.462959 -2.291698 -0.532612 12 1 0 2.331760 -2.941553 0.548496 13 1 0 0.556687 -1.275153 0.883846 14 8 0 0.682096 2.435571 -0.526202 15 6 0 -1.707971 0.361810 0.306370 16 6 0 -2.162412 0.744714 -0.958792 17 6 0 -3.160309 0.019947 -1.599884 18 6 0 -3.720188 -1.097427 -0.984827 19 6 0 -3.275217 -1.479524 0.275984 20 6 0 -2.274522 -0.754701 0.919861 21 1 0 -1.937963 -1.053701 1.902969 22 1 0 -3.707365 -2.344329 0.765614 23 1 0 -4.498106 -1.662419 -1.484184 24 1 0 -3.502154 0.329850 -2.580241 25 1 0 -1.737305 1.615083 -1.444707 26 8 0 -0.313029 0.602090 2.256739 27 1 0 0.197899 1.238500 2.770843 28 1 0 -1.022348 2.198958 1.150571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426587 0.3411622 0.3162811 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 1010.7966241792 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-13362/632220/Gau-8593.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= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 2036 1384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-14 for 2042 2040. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815836 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.16802805D+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 7.26D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.40D-03 4.20D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 6.03D-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= 6.31D-15 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 -10.24815 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19032 -10.18895 -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 -- -0.79070 -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 -0.45325 -0.44428 -0.44290 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41151 -0.38480 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35924 -0.35594 -0.35209 Alpha occ. eigenvalues -- -0.32108 -0.28059 -0.27149 -0.26983 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07995 -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 0.04477 0.04567 0.05260 Alpha virt. eigenvalues -- 0.05747 0.06388 0.07216 0.07429 0.07844 Alpha virt. eigenvalues -- 0.08129 0.09088 0.09414 0.10618 0.10851 Alpha virt. eigenvalues -- 0.11083 0.11694 0.12286 0.12495 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13774 0.14040 0.14222 0.14642 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15929 0.16112 0.16647 Alpha virt. eigenvalues -- 0.16741 0.17587 0.17840 0.17975 0.18394 Alpha virt. eigenvalues -- 0.18918 0.19116 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20788 0.21318 0.21771 Alpha virt. eigenvalues -- 0.22138 0.22404 0.22796 0.23096 0.23159 Alpha virt. eigenvalues -- 0.23499 0.23878 0.24165 0.24241 0.24901 Alpha virt. eigenvalues -- 0.25059 0.26055 0.26400 0.26861 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27580 0.28071 0.28553 0.28674 Alpha virt. eigenvalues -- 0.29821 0.30270 0.30951 0.31787 0.32028 Alpha virt. eigenvalues -- 0.32290 0.32564 0.32987 0.33767 0.34061 Alpha virt. eigenvalues -- 0.34444 0.35872 0.36325 0.37459 0.38499 Alpha virt. eigenvalues -- 0.38913 0.41846 0.42521 0.43366 0.45020 Alpha virt. eigenvalues -- 0.45328 0.46569 0.47270 0.48499 0.49321 Alpha virt. eigenvalues -- 0.49673 0.50457 0.50779 0.50837 0.51283 Alpha virt. eigenvalues -- 0.51987 0.52287 0.52539 0.52904 0.53343 Alpha virt. eigenvalues -- 0.53760 0.54800 0.55143 0.55573 0.57160 Alpha virt. eigenvalues -- 0.57491 0.58883 0.59920 0.60358 0.60748 Alpha virt. eigenvalues -- 0.61006 0.62474 0.62684 0.63037 0.63517 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64629 0.65085 0.65487 Alpha virt. eigenvalues -- 0.66066 0.66693 0.66986 0.67862 0.68768 Alpha virt. eigenvalues -- 0.69873 0.70273 0.70557 0.70668 0.71113 Alpha virt. eigenvalues -- 0.72116 0.72909 0.73811 0.74648 0.75631 Alpha virt. eigenvalues -- 0.75831 0.76332 0.76764 0.77047 0.78236 Alpha virt. eigenvalues -- 0.79214 0.79689 0.79920 0.80277 0.80879 Alpha virt. eigenvalues -- 0.80989 0.81489 0.81550 0.82198 0.83058 Alpha virt. eigenvalues -- 0.83236 0.83895 0.84353 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86146 0.87888 0.89317 0.90063 0.92105 Alpha virt. eigenvalues -- 0.93165 0.95394 0.96512 0.99068 0.99499 Alpha virt. eigenvalues -- 1.01498 1.02873 1.03207 1.04359 1.06103 Alpha virt. eigenvalues -- 1.06855 1.07992 1.08545 1.11036 1.11983 Alpha virt. eigenvalues -- 1.13375 1.14844 1.15390 1.15867 1.16944 Alpha virt. eigenvalues -- 1.17486 1.18773 1.19285 1.20282 1.21856 Alpha virt. eigenvalues -- 1.22067 1.22728 1.23533 1.25245 1.25713 Alpha virt. eigenvalues -- 1.27554 1.28330 1.28708 1.29798 1.30377 Alpha virt. eigenvalues -- 1.31771 1.32685 1.33029 1.33337 1.33823 Alpha virt. eigenvalues -- 1.34271 1.34936 1.35697 1.36364 1.37445 Alpha virt. eigenvalues -- 1.38144 1.39163 1.40376 1.42770 1.43326 Alpha virt. eigenvalues -- 1.46053 1.47102 1.48143 1.48402 1.51034 Alpha virt. eigenvalues -- 1.51644 1.52981 1.54473 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57555 1.58117 1.59194 1.60372 1.61740 Alpha virt. eigenvalues -- 1.62628 1.63902 1.65044 1.66113 1.67053 Alpha virt. eigenvalues -- 1.68672 1.72182 1.75229 1.75977 1.76485 Alpha virt. eigenvalues -- 1.78390 1.78901 1.79983 1.81228 1.83000 Alpha virt. eigenvalues -- 1.85160 1.86318 1.91573 1.93130 1.95770 Alpha virt. eigenvalues -- 1.96381 1.98508 1.99957 2.00636 2.02851 Alpha virt. eigenvalues -- 2.07118 2.10400 2.12500 2.15841 2.17977 Alpha virt. eigenvalues -- 2.20521 2.21673 2.23183 2.24760 2.30407 Alpha virt. eigenvalues -- 2.33701 2.34529 2.34784 2.35686 2.38780 Alpha virt. eigenvalues -- 2.42757 2.44691 2.47926 2.54674 2.58795 Alpha virt. eigenvalues -- 2.60943 2.62339 2.63681 2.64534 2.65899 Alpha virt. eigenvalues -- 2.66475 2.66746 2.66896 2.68292 2.70226 Alpha virt. eigenvalues -- 2.73345 2.74459 2.75408 2.75692 2.76808 Alpha virt. eigenvalues -- 2.77721 2.78894 2.81957 2.82935 2.83573 Alpha virt. eigenvalues -- 2.83768 2.84584 2.85330 2.87307 2.89316 Alpha virt. eigenvalues -- 2.90160 2.92661 2.94284 2.94630 2.97861 Alpha virt. eigenvalues -- 2.98403 2.99592 3.02897 3.05997 3.07646 Alpha virt. eigenvalues -- 3.09191 3.10452 3.11571 3.11916 3.12241 Alpha virt. eigenvalues -- 3.14041 3.16016 3.16778 3.17740 3.17974 Alpha virt. eigenvalues -- 3.19549 3.21980 3.23139 3.26456 3.28305 Alpha virt. eigenvalues -- 3.28546 3.29586 3.29959 3.30084 3.30769 Alpha virt. eigenvalues -- 3.31925 3.32629 3.33096 3.33662 3.36491 Alpha virt. eigenvalues -- 3.39123 3.39464 3.41012 3.42485 3.43291 Alpha virt. eigenvalues -- 3.44791 3.46033 3.47341 3.48159 3.48759 Alpha virt. eigenvalues -- 3.49933 3.51131 3.51926 3.54845 3.55161 Alpha virt. eigenvalues -- 3.56977 3.57364 3.58001 3.58388 3.59137 Alpha virt. eigenvalues -- 3.60814 3.61848 3.62130 3.62841 3.63782 Alpha virt. eigenvalues -- 3.65149 3.65508 3.66437 3.68171 3.68833 Alpha virt. eigenvalues -- 3.70127 3.71013 3.74223 3.75055 3.75499 Alpha virt. eigenvalues -- 3.76002 3.76463 3.77537 3.79014 3.80163 Alpha virt. eigenvalues -- 3.83106 3.86059 3.86982 3.87217 3.88972 Alpha virt. eigenvalues -- 3.89953 3.91138 3.92090 3.92736 3.93880 Alpha virt. eigenvalues -- 3.94463 3.95637 3.96975 3.97304 4.02131 Alpha virt. eigenvalues -- 4.03594 4.07327 4.09177 4.10555 4.11741 Alpha virt. eigenvalues -- 4.16915 4.18354 4.26301 4.33180 4.53159 Alpha virt. eigenvalues -- 4.53766 4.56108 4.58289 4.64980 4.66253 Alpha virt. eigenvalues -- 4.82180 4.83082 4.86500 4.91579 5.12321 Alpha virt. eigenvalues -- 5.15562 5.29122 5.29533 5.42247 5.51507 Alpha virt. eigenvalues -- 5.85968 6.05277 6.82237 6.87787 6.91173 Alpha virt. eigenvalues -- 7.01530 7.05302 7.06508 7.20254 7.25721 Alpha virt. eigenvalues -- 7.29209 7.36732 23.66671 23.68674 23.90420 Alpha virt. eigenvalues -- 23.97427 24.00282 24.00324 24.05300 24.07913 Alpha virt. eigenvalues -- 24.09868 24.10805 24.13321 24.14023 24.19475 Alpha virt. eigenvalues -- 24.20931 50.02285 50.05061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.601690 -1.305485 0.307683 -0.136130 -0.187632 0.019853 2 C -1.305485 8.427712 -1.971221 0.369728 0.229586 -0.068357 3 C 0.307683 -1.971221 10.017997 -0.131380 0.036778 -1.005866 4 C -0.136130 0.369728 -0.131380 8.786183 -1.112990 0.282452 5 C -0.187632 0.229586 0.036778 -1.112990 8.965105 -0.209879 6 C 0.019853 -0.068357 -1.005866 0.282452 -0.209879 5.635954 7 C -0.112413 -0.076393 0.542419 -0.375626 0.774186 -0.042350 8 C 0.057009 -0.285194 -2.706697 -1.624406 -2.484955 1.134606 9 H 0.006281 -0.006817 -0.126833 0.004011 -0.011768 0.033632 10 H 0.000292 0.003248 0.022350 -0.007361 0.022559 -0.080354 11 H -0.000055 0.001095 -0.001213 0.021217 -0.068783 0.447489 12 H 0.001568 -0.000768 0.043456 -0.066819 0.438893 -0.090068 13 H 0.017488 0.026107 -0.129922 0.460580 -0.039169 0.021028 14 O -0.039121 0.402960 0.084530 -0.041209 -0.002791 -0.010430 15 C -2.062755 0.610511 -0.275073 0.343718 0.179359 -0.028072 16 C 0.498323 -0.173872 -0.133191 0.444178 0.152996 -0.005548 17 C -0.531928 0.154337 -0.066148 0.089125 0.016332 -0.002674 18 C 0.113817 -0.015919 0.024360 -0.013135 -0.010370 -0.000048 19 C -0.470401 -0.128831 0.046929 -0.055939 0.049565 -0.000842 20 C 0.674470 -0.120050 0.382443 -0.561796 -0.241228 0.014803 21 H 0.028485 -0.016642 -0.007180 0.002810 0.004426 0.000387 22 H 0.001222 0.001883 -0.000790 0.000266 -0.000315 0.000002 23 H 0.000302 -0.000296 0.000257 -0.000253 -0.000094 -0.000004 24 H 0.003504 -0.000940 0.000501 -0.000190 -0.000121 0.000004 25 H -0.002641 0.035400 -0.012212 0.006770 0.000059 -0.000087 26 O 0.067644 -0.276469 0.190318 -0.136389 -0.032674 -0.000272 27 H 0.176440 -0.044811 0.032037 -0.032792 -0.015583 0.001689 28 H 0.457041 -0.152996 0.026459 0.004896 0.002165 -0.000138 7 8 9 10 11 12 1 C -0.112413 0.057009 0.006281 0.000292 -0.000055 0.001568 2 C -0.076393 -0.285194 -0.006817 0.003248 0.001095 -0.000768 3 C 0.542419 -2.706697 -0.126833 0.022350 -0.001213 0.043456 4 C -0.375626 -1.624406 0.004011 -0.007361 0.021217 -0.066819 5 C 0.774186 -2.484955 -0.011768 0.022559 -0.068783 0.438893 6 C -0.042350 1.134606 0.033632 -0.080354 0.447489 -0.090068 7 C 5.998263 -0.865748 -0.054797 0.447797 -0.079961 0.020054 8 C -0.865748 12.578557 0.494265 -0.064467 0.023051 -0.001935 9 H -0.054797 0.494265 0.534239 -0.005315 -0.000325 0.000088 10 H 0.447797 -0.064467 -0.005315 0.555529 -0.005040 -0.000340 11 H -0.079961 0.023051 -0.000325 -0.005040 0.554125 -0.005045 12 H 0.020054 -0.001935 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003467 -0.005281 -0.000289 0.000098 -0.000370 -0.004262 14 O 0.025281 -0.139196 0.010374 0.000127 0.000001 0.000034 15 C 0.104299 -0.314074 -0.000576 -0.000099 0.000067 -0.000195 16 C -0.050159 -0.382256 -0.001554 0.000020 -0.000050 -0.000256 17 C -0.012209 -0.106574 -0.000314 0.000019 -0.000016 -0.000036 18 C -0.001992 0.009382 -0.000017 -0.000001 0.000002 0.000000 19 C 0.000610 0.011900 0.000005 -0.000003 0.000005 0.000337 20 C 0.004643 0.562292 0.000533 -0.000054 0.000045 -0.000072 21 H -0.000042 -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 0.000265 -0.006140 -0.000003 0.000000 -0.000000 0.000000 26 O 0.000012 0.107493 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002264 0.029593 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001654 -0.002253 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017488 -0.039121 -2.062755 0.498323 -0.531928 0.113817 2 C 0.026107 0.402960 0.610511 -0.173872 0.154337 -0.015919 3 C -0.129922 0.084530 -0.275073 -0.133191 -0.066148 0.024360 4 C 0.460580 -0.041209 0.343718 0.444178 0.089125 -0.013135 5 C -0.039169 -0.002791 0.179359 0.152996 0.016332 -0.010370 6 C 0.021028 -0.010430 -0.028072 -0.005548 -0.002674 -0.000048 7 C -0.003467 0.025281 0.104299 -0.050159 -0.012209 -0.001992 8 C -0.005281 -0.139196 -0.314074 -0.382256 -0.106574 0.009382 9 H -0.000289 0.010374 -0.000576 -0.001554 -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 -0.004262 0.000034 -0.000195 -0.000256 -0.000036 0.000000 13 H 0.542280 -0.000084 -0.011407 -0.007958 -0.000520 -0.001031 14 O -0.000084 8.221618 -0.085036 0.001698 0.034434 -0.000477 15 C -0.011407 -0.085036 9.134528 -1.168357 0.388562 -0.833212 16 C -0.007958 0.001698 -1.168357 9.188353 -0.508916 0.459841 17 C -0.000520 0.034434 0.388562 -0.508916 6.991221 0.069038 18 C -0.001031 -0.000477 -0.833212 0.459841 0.069038 5.492927 19 C -0.004577 0.007021 0.473433 -0.515219 0.815315 0.109786 20 C 0.007455 -0.004338 -1.212076 -1.616119 -1.408884 0.368379 21 H 0.001228 -0.000026 -0.132575 0.013861 -0.009235 0.029931 22 H 0.000008 -0.000006 0.026022 -0.012158 0.027486 -0.083004 23 H 0.000002 0.000000 -0.007583 0.033141 -0.088040 0.460703 24 H 0.000002 -0.000017 0.024799 -0.075599 0.455938 -0.082006 25 H 0.000009 -0.000526 -0.085677 0.440977 -0.064014 0.025938 26 O -0.008675 0.006416 0.181614 0.221444 0.028417 -0.005021 27 H 0.000011 -0.000965 -0.089997 -0.005607 -0.002716 0.000918 28 H -0.000170 0.001331 0.002282 -0.070379 -0.003642 -0.001355 19 20 21 22 23 24 1 C -0.470401 0.674470 0.028485 0.001222 0.000302 0.003504 2 C -0.128831 -0.120050 -0.016642 0.001883 -0.000296 -0.000940 3 C 0.046929 0.382443 -0.007180 -0.000790 0.000257 0.000501 4 C -0.055939 -0.561796 0.002810 0.000266 -0.000253 -0.000190 5 C 0.049565 -0.241228 0.004426 -0.000315 -0.000094 -0.000121 6 C -0.000842 0.014803 0.000387 0.000002 -0.000004 0.000004 7 C 0.000610 0.004643 -0.000042 0.000006 -0.000001 -0.000010 8 C 0.011900 0.562292 -0.002771 -0.000012 -0.000000 -0.000125 9 H 0.000005 0.000533 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 0.000045 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000072 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004577 0.007455 0.001228 0.000008 0.000002 0.000002 14 O 0.007021 -0.004338 -0.000026 -0.000006 0.000000 -0.000017 15 C 0.473433 -1.212076 -0.132575 0.026022 -0.007583 0.024799 16 C -0.515219 -1.616119 0.013861 -0.012158 0.033141 -0.075599 17 C 0.815315 -1.408884 -0.009235 0.027486 -0.088040 0.455938 18 C 0.109786 0.368379 0.029931 -0.083004 0.460703 -0.082006 19 C 7.028139 -1.560829 -0.055002 0.462347 -0.079946 0.026221 20 C -1.560829 10.501692 0.489545 -0.080446 0.024825 -0.009515 21 H -0.055002 0.489545 0.531778 -0.005105 -0.000358 0.000081 22 H 0.462347 -0.080446 -0.005105 0.562180 -0.005160 -0.000367 23 H -0.079946 0.024825 -0.000358 -0.005160 0.562435 -0.005015 24 H 0.026221 -0.009515 0.000081 -0.000367 -0.005015 0.561304 25 H -0.011959 0.018406 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098885 -0.367812 0.004459 -0.000020 -0.000009 0.000025 27 H -0.020858 0.025083 -0.001042 -0.000002 -0.000000 -0.000001 28 H 0.017882 0.043291 -0.000059 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002641 0.067644 0.176440 0.457041 2 C 0.035400 -0.276469 -0.044811 -0.152996 3 C -0.012212 0.190318 0.032037 0.026459 4 C 0.006770 -0.136389 -0.032792 0.004896 5 C 0.000059 -0.032674 -0.015583 0.002165 6 C -0.000087 -0.000272 0.001689 -0.000138 7 C 0.000265 0.000012 -0.002264 0.001654 8 C -0.006140 0.107493 0.029593 -0.002253 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 -0.008675 0.000011 -0.000170 14 O -0.000526 0.006416 -0.000965 0.001331 15 C -0.085677 0.181614 -0.089997 0.002282 16 C 0.440977 0.221444 -0.005607 -0.070379 17 C -0.064014 0.028417 -0.002716 -0.003642 18 C 0.025938 -0.005021 0.000918 -0.001355 19 C -0.011959 0.098885 -0.020858 0.017882 20 C 0.018406 -0.367812 0.025083 0.043291 21 H -0.000301 0.004459 -0.001042 -0.000059 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 0.539865 0.000191 -0.000066 0.001114 26 O 0.000191 8.135366 0.227313 -0.038820 27 H -0.000066 0.227313 0.451195 -0.011269 28 H 0.001114 -0.038820 -0.011269 0.573592 Mulliken charges: 1 1 C -0.184553 2 C 0.382494 3 C 0.809208 4 C -0.519520 5 C -0.453658 6 C -0.046909 7 C -0.242060 8 C -0.016064 9 H 0.125366 10 H 0.111008 11 H 0.113748 12 H 0.110737 13 H 0.140887 14 O -0.471605 15 C 0.837571 16 C -0.727633 17 C -0.264360 18 C -0.117436 19 C -0.243974 20 C 0.065313 21 H 0.123349 22 H 0.105864 23 H 0.105445 24 H 0.106726 25 H 0.120089 26 O -0.403107 27 H 0.283682 28 H 0.149391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035162 2 C 0.382494 3 C 0.809208 4 C -0.378633 5 C -0.342921 6 C 0.066839 7 C -0.131052 8 C 0.109302 14 O -0.471605 15 C 0.837571 16 C -0.607544 17 C -0.157634 18 C -0.011991 19 C -0.138110 20 C 0.188662 26 O -0.119425 APT charges: 1 1 C 0.470935 2 C 1.315956 3 C -0.418149 4 C 0.038397 5 C -0.125268 6 C 0.047207 7 C -0.132212 8 C 0.045210 9 H 0.089553 10 H 0.043100 11 H 0.048540 12 H 0.045398 13 H 0.100997 14 O -1.036640 15 C 0.034903 16 C -0.105885 17 C -0.014971 18 C -0.061926 19 C -0.016431 20 C -0.116030 21 H 0.090490 22 H 0.037574 23 H 0.043209 24 H 0.041306 25 H 0.071099 26 O -0.805517 27 H 0.340710 28 H -0.071557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399378 2 C 1.315956 3 C -0.418149 4 C 0.139394 5 C -0.079870 6 C 0.095747 7 C -0.089112 8 C 0.134763 14 O -1.036640 15 C 0.034903 16 C -0.034786 17 C 0.026335 18 C -0.018717 19 C 0.021143 20 C -0.025540 26 O -0.464806 Electronic spatial extent (au): = 3738.3732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1172 Y= -2.1640 Z= 1.2302 Tot= 2.7285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0939 YY= -92.7706 ZZ= -90.2131 XY= -1.0596 XZ= 2.3260 YZ= 3.8573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2653 YY= -4.4114 ZZ= -1.8539 XY= -1.0596 XZ= 2.3260 YZ= 3.8573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4399 YYY= -23.6198 ZZZ= 16.0490 XYY= 0.5735 XXY= -26.1739 XXZ= -29.3810 XZZ= -6.0561 YZZ= 17.5693 YYZ= 23.3742 XYZ= 5.0359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3353.8132 YYYY= -989.0873 ZZZZ= -600.0785 XXXY= 37.1005 XXXZ= -33.1588 YYYX= -32.0285 YYYZ= 20.5642 ZZZX= 43.6328 ZZZY= 27.5025 XXYY= -673.5514 XXZZ= -675.5318 YYZZ= -246.0716 XXYZ= 1.0998 YYXZ= -1.6241 ZZXY= 17.0328 N-N= 1.010796624179D+03 E-N=-3.632383638968D+03 KE= 6.885119446976D+02 Exact polarizability: 253.284 5.547 242.935 -2.168 -22.340 191.685 Approx polarizability: 275.555 9.730 299.189 -3.068 -35.106 232.619 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 --- -4.5553 -2.5910 0.0003 0.0005 0.0007 8.5176 Low frequencies --- 23.4760 30.4485 47.1248 Diagonal vibrational polarizability: 127.8413461 46.8069753 83.1264499 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 -- 23.3685 30.4259 47.1139 Red. masses -- 5.2049 3.8276 4.2864 Frc consts -- 0.0017 0.0021 0.0056 IR Inten -- 1.8308 0.1495 0.8339 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 0.10 -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 -0.13 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 0.29 -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 0.11 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 -0.00 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 -- 101.6987 135.6925 169.1427 Red. masses -- 7.0916 5.3358 5.3945 Frc consts -- 0.0432 0.0579 0.0909 IR Inten -- 4.7574 0.9868 1.8203 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 0.17 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 0.07 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 -- 201.2109 246.8985 260.2844 Red. masses -- 4.1498 4.0316 5.5893 Frc consts -- 0.0990 0.1448 0.2231 IR Inten -- 6.2164 7.6376 65.9663 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 0.01 -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 0.30 0.11 -0.08 -0.02 -0.02 -0.02 22 1 -0.11 0.01 -0.09 0.17 0.09 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 -- 272.3888 371.3382 408.1176 Red. masses -- 1.2036 7.5656 3.2558 Frc consts -- 0.0526 0.6147 0.3195 IR Inten -- 151.0519 6.5406 0.4828 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 -- 414.2846 417.2050 450.7756 Red. masses -- 3.3846 3.4917 4.6997 Frc consts -- 0.3423 0.3581 0.5626 IR Inten -- 1.7981 1.1514 8.0658 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 0.15 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 0.05 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 -0.07 -0.12 0.17 0.24 16 17 18 A A A Frequencies -- 461.1509 503.9507 618.5600 Red. masses -- 3.7465 4.8758 5.4937 Frc consts -- 0.4694 0.7296 1.2385 IR Inten -- 3.2373 12.2375 96.6351 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 -0.12 -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 -0.02 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 0.10 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 -- 631.8092 634.7702 656.2017 Red. masses -- 6.4021 6.4183 5.7766 Frc consts -- 1.5057 1.5237 1.4655 IR Inten -- 1.2078 0.0747 75.9288 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 -0.09 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 -0.04 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 -- 697.1959 711.5521 717.3538 Red. masses -- 1.8697 2.5187 2.1472 Frc consts -- 0.5355 0.7513 0.6510 IR Inten -- 61.4468 56.1863 49.0789 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 0.15 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 -- 727.5209 777.9638 793.2074 Red. masses -- 2.6914 2.2371 2.9447 Frc consts -- 0.8393 0.7977 1.0916 IR Inten -- 56.2437 16.2158 8.4698 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 0.07 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 0.16 -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 0.14 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 -0.06 0.06 -0.16 -0.13 0.02 28 29 30 A A A Frequencies -- 857.2108 862.1914 866.5941 Red. masses -- 1.2551 1.2555 3.0081 Frc consts -- 0.5434 0.5499 1.3310 IR Inten -- 0.5273 0.1359 9.7188 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 0.00 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 0.06 0.28 12 1 -0.17 -0.11 -0.41 0.01 0.00 0.01 0.07 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 -0.07 -0.16 -0.09 23 1 -0.00 -0.00 0.00 -0.04 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 -0.00 -0.00 -0.02 -0.02 -0.00 0.24 0.25 0.08 31 32 33 A A A Frequencies -- 941.8426 958.7686 993.6994 Red. masses -- 1.4675 1.4967 1.3714 Frc consts -- 0.7670 0.8106 0.7979 IR Inten -- 1.8791 3.6138 0.0197 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 -- 996.8441 1009.2996 1016.6121 Red. masses -- 1.3919 1.3134 1.8262 Frc consts -- 0.8149 0.7883 1.1120 IR Inten -- 0.9462 0.2950 0.1841 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 0.13 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 -0.36 0.00 -0.01 0.01 -0.03 -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 -0.02 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 0.04 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 -0.11 -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 -- 1017.1518 1017.7020 1037.4693 Red. masses -- 3.2006 4.6114 4.4823 Frc consts -- 1.9510 2.8140 2.8425 IR Inten -- 0.8469 0.5353 25.7135 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 -0.11 -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 -0.12 -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 -0.07 -0.26 -0.38 -0.16 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 -0.18 -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 -- 1047.2315 1056.6321 1073.3713 Red. masses -- 2.3933 2.4140 3.3715 Frc consts -- 1.5464 1.5879 2.2886 IR Inten -- 24.3743 24.3661 77.0789 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 -- 1105.0994 1112.3829 1177.4617 Red. masses -- 1.5948 1.9260 1.3922 Frc consts -- 1.1475 1.4041 1.1372 IR Inten -- 6.5599 12.0601 34.1948 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 -0.03 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 0.02 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 -0.02 -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 -- 1179.8213 1181.6949 1198.9926 Red. masses -- 1.5478 1.1399 1.1620 Frc consts -- 1.2694 0.9379 0.9842 IR Inten -- 36.7060 7.4170 40.6972 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 -0.11 -0.14 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 -0.22 -0.04 -0.30 0.03 0.01 0.05 -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 -- 1203.0991 1230.3462 1256.1223 Red. masses -- 1.2258 1.3905 2.8802 Frc consts -- 1.0454 1.2402 2.6776 IR Inten -- 8.7203 33.1373 218.2890 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 -0.27 -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 0.13 -0.55 52 53 54 A A A Frequencies -- 1315.3836 1328.1845 1333.1148 Red. masses -- 1.6628 4.7027 3.5415 Frc consts -- 1.6951 4.8878 3.7083 IR Inten -- 74.0432 7.3892 18.8919 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 -0.05 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 -0.08 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 -- 1358.5302 1361.8989 1403.7037 Red. masses -- 1.4615 1.3575 1.3396 Frc consts -- 1.5892 1.4834 1.5552 IR Inten -- 4.9730 9.5509 9.0228 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 -- 1480.2452 1481.9743 1524.2979 Red. masses -- 2.1585 2.1637 2.1027 Frc consts -- 2.7866 2.7998 2.8785 IR Inten -- 26.9746 17.0676 1.6870 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 -0.38 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 -- 1528.3063 1611.7562 1617.8930 Red. masses -- 2.1288 5.1229 5.4341 Frc consts -- 2.9296 7.8409 8.3806 IR Inten -- 23.4754 34.1446 0.9836 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 -0.04 -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 -0.05 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 -- 1630.1100 1637.0613 1695.8368 Red. masses -- 5.3205 5.3180 11.0962 Frc consts -- 8.3299 8.3970 18.8015 IR Inten -- 92.9664 13.9918 407.7629 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 -- 3025.4188 3163.3224 3168.7007 Red. masses -- 1.0843 1.0858 1.0866 Frc consts -- 5.8475 6.4018 6.4282 IR Inten -- 28.4270 0.7445 0.2568 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 -0.36 0.92 0.15 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3169.9311 3178.3970 3178.5813 Red. masses -- 1.0884 1.0924 1.0899 Frc consts -- 6.4436 6.5018 6.4876 IR Inten -- 7.5267 27.0390 13.2498 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 -0.00 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 0.01 25 1 -0.22 -0.46 0.26 0.25 0.51 -0.29 -0.01 -0.02 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 -- 3187.8772 3188.0111 3197.6783 Red. masses -- 1.0964 1.0942 1.0940 Frc consts -- 6.5648 6.5521 6.5908 IR Inten -- 25.2130 19.3543 13.5058 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 -0.28 10 1 0.04 0.01 -0.02 -0.26 -0.08 0.13 0.35 0.11 -0.18 11 1 0.07 -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 -0.03 -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 0.03 -0.02 -0.00 -0.00 0.00 23 1 0.45 0.33 0.29 0.07 0.05 0.04 -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 -- 3203.8468 3227.0157 3817.9622 Red. masses -- 1.0919 1.0916 1.0671 Frc consts -- 6.6036 6.6976 9.1647 IR Inten -- 5.4574 2.7333 102.5894 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 -- 1914.522442 5289.979898 5706.129838 X 0.999999 -0.000188 0.001157 Y 0.000206 0.999879 -0.015548 Z -0.001154 0.015548 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04524 0.01637 0.01518 Rotational constants (GHZ): 0.94266 0.34116 0.31628 Zero-point vibrational energy 585535.3 (Joules/Mol) 139.94630 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.62 43.78 67.79 146.32 195.23 (Kelvin) 243.36 289.50 355.23 374.49 391.91 534.27 587.19 596.06 600.26 648.57 663.49 725.07 889.97 909.03 913.29 944.13 1003.11 1023.76 1032.11 1046.74 1119.32 1141.25 1233.34 1240.50 1246.84 1355.10 1379.45 1429.71 1434.24 1452.16 1462.68 1463.45 1464.25 1492.69 1506.73 1520.26 1544.34 1589.99 1600.47 1694.10 1697.50 1700.20 1725.08 1730.99 1770.19 1807.28 1892.54 1910.96 1918.05 1954.62 1959.47 2019.62 2129.74 2132.23 2193.12 2198.89 2318.96 2327.79 2345.36 2355.37 2439.93 4352.90 4551.32 4559.05 4560.82 4573.00 4573.27 4586.64 4586.84 4600.75 4609.62 4642.96 5493.20 Zero-point correction= 0.223019 (Hartree/Particle) Thermal correction to Energy= 0.236441 Thermal correction to Enthalpy= 0.237385 Thermal correction to Gibbs Free Energy= 0.181001 Sum of electronic and zero-point Energies= -691.145797 Sum of electronic and thermal Energies= -691.132375 Sum of electronic and thermal Enthalpies= -691.131431 Sum of electronic and thermal Free Energies= -691.187815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.369 52.199 118.671 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.424 Vibrational 146.591 46.237 44.288 Vibration 1 0.593 1.985 6.325 Vibration 2 0.594 1.984 5.801 Vibration 3 0.595 1.979 4.935 Vibration 4 0.604 1.948 3.421 Vibration 5 0.614 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 1.581 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 0.556693D-83 -83.254384 -191.700305 Total V=0 0.212311D+20 19.326973 44.502000 Vib (Bot) 0.168510D-97 -97.773373 -225.131511 Vib (Bot) 1 0.886300D+01 0.947581 2.181885 Vib (Bot) 2 0.680469D+01 0.832808 1.917612 Vib (Bot) 3 0.438892D+01 0.642357 1.479082 Vib (Bot) 4 0.201733D+01 0.304776 0.701773 Vib (Bot) 5 0.150022D+01 0.176154 0.405610 Vib (Bot) 6 0.119179D+01 0.076198 0.175453 Vib (Bot) 7 0.990516D+00 -0.004139 -0.009529 Vib (Bot) 8 0.791648D+00 -0.101468 -0.233638 Vib (Bot) 9 0.746124D+00 -0.127189 -0.292864 Vib (Bot) 10 0.708638D+00 -0.149575 -0.344410 Vib (Bot) 11 0.489829D+00 -0.309955 -0.713699 Vib (Bot) 12 0.434117D+00 -0.362393 -0.834441 Vib (Bot) 13 0.425681D+00 -0.370916 -0.854065 Vib (Bot) 14 0.421767D+00 -0.374927 -0.863301 Vib (Bot) 15 0.380187D+00 -0.420003 -0.967092 Vib (Bot) 16 0.368482D+00 -0.433584 -0.998364 Vib (Bot) 17 0.324984D+00 -0.488139 -1.123981 Vib (Bot) 18 0.236780D+00 -0.625655 -1.440624 Vib (V=0) 0.642664D+05 4.807984 11.070793 Vib (V=0) 1 0.937709D+01 0.972068 2.238270 Vib (V=0) 2 0.732303D+01 0.864691 1.991024 Vib (V=0) 3 0.491730D+01 0.691727 1.592761 Vib (V=0) 4 0.257837D+01 0.411345 0.947156 Vib (V=0) 5 0.208134D+01 0.318344 0.733014 Vib (V=0) 6 0.179242D+01 0.253440 0.583568 Vib (V=0) 7 0.160956D+01 0.206707 0.475960 Vib (V=0) 8 0.143633D+01 0.157253 0.362089 Vib (V=0) 9 0.139816D+01 0.145558 0.335161 Vib (V=0) 10 0.136728D+01 0.135856 0.312821 Vib (V=0) 11 0.119995D+01 0.079164 0.182281 Vib (V=0) 12 0.116216D+01 0.065266 0.150281 Vib (V=0) 13 0.115666D+01 0.063206 0.145538 Vib (V=0) 14 0.115413D+01 0.062255 0.143348 Vib (V=0) 15 0.112813D+01 0.052358 0.120558 Vib (V=0) 16 0.112111D+01 0.049649 0.114320 Vib (V=0) 17 0.109633D+01 0.039943 0.091972 Vib (V=0) 18 0.105323D+01 0.022524 0.051863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.272128D+07 6.434774 14.816614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006318 0.000026684 -0.000004494 2 6 0.000001428 -0.000005137 0.000003682 3 6 -0.000001620 0.000000486 0.000005206 4 6 0.000001320 0.000000523 -0.000000959 5 6 -0.000000173 -0.000000610 -0.000003279 6 6 0.000001253 0.000000485 -0.000001733 7 6 0.000002399 -0.000000696 0.000001025 8 6 0.000000703 -0.000001196 -0.000000753 9 1 0.000002134 -0.000000253 -0.000000607 10 1 0.000003446 -0.000000530 -0.000000425 11 1 0.000001395 -0.000000667 -0.000000927 12 1 0.000000494 -0.000000913 -0.000000862 13 1 -0.000001852 -0.000001769 -0.000001456 14 8 -0.000001107 0.000000576 -0.000001291 15 6 -0.000007646 -0.000003487 0.000008290 16 6 -0.000001957 -0.000006386 -0.000001206 17 6 0.000003276 0.000004360 -0.000005193 18 6 -0.000003815 0.000004654 0.000004205 19 6 -0.000003516 -0.000006732 0.000002421 20 6 0.000002634 0.000002391 -0.000007023 21 1 -0.000001806 0.000000261 0.000001001 22 1 -0.000001410 0.000000357 -0.000000877 23 1 -0.000001440 -0.000001004 -0.000001599 24 1 -0.000000116 -0.000000092 0.000001067 25 1 0.000001743 0.000002180 -0.000000292 26 8 -0.000000273 -0.000012812 0.000002175 27 1 -0.000000701 0.000001233 0.000000519 28 1 -0.000001112 -0.000001906 0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026684 RMS 0.000004279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011448 RMS 0.000002354 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 0.00278 0.00870 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 0.03655 0.06000 0.06590 Eigenvalues --- 0.07049 0.10797 0.10817 0.11293 0.11370 Eigenvalues --- 0.11797 0.11878 0.12353 0.12412 0.12729 Eigenvalues --- 0.12768 0.15799 0.16257 0.17235 0.18248 Eigenvalues --- 0.18759 0.19178 0.19340 0.19561 0.19613 Eigenvalues --- 0.19935 0.20507 0.22696 0.25029 0.27402 Eigenvalues --- 0.28250 0.30005 0.31603 0.33395 0.34024 Eigenvalues --- 0.35363 0.35501 0.35590 0.35608 0.35676 Eigenvalues --- 0.35789 0.35825 0.36359 0.36609 0.37070 Eigenvalues --- 0.38609 0.40664 0.40949 0.41359 0.42145 Eigenvalues --- 0.45164 0.45659 0.45712 0.45834 0.50122 Eigenvalues --- 0.50150 0.52406 0.77701 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031642 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92471 0.00000 0.00000 0.00002 0.00002 2.92472 R2 2.87772 -0.00000 0.00000 -0.00005 -0.00005 2.87767 R3 2.68570 0.00001 0.00000 0.00005 0.00005 2.68576 R4 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R5 2.81658 -0.00000 0.00000 -0.00000 -0.00000 2.81658 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 2.64903 -0.00000 0.00000 -0.00001 -0.00001 2.64902 R9 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R10 2.03971 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 2.04679 R13 2.63469 0.00000 0.00000 -0.00000 -0.00000 2.63468 R14 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R15 2.62022 0.00000 0.00000 0.00001 0.00001 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 2.64141 -0.00000 0.00000 -0.00001 -0.00001 2.64140 R19 2.63476 0.00000 0.00000 0.00002 0.00002 2.63478 R20 2.62671 0.00000 0.00000 0.00001 0.00001 2.62672 R21 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R22 2.63228 -0.00000 0.00000 -0.00002 -0.00002 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 2.63299 -0.00000 0.00000 -0.00002 -0.00002 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 1.82275 -0.00000 0.00000 -0.00000 -0.00000 1.82275 A1 1.94239 0.00001 0.00000 0.00009 0.00009 1.94248 A2 1.97515 -0.00001 0.00000 -0.00005 -0.00005 1.97510 A3 1.81895 -0.00000 0.00000 -0.00004 -0.00004 1.81892 A4 1.91698 0.00000 0.00000 0.00002 0.00002 1.91700 A5 1.88831 -0.00000 0.00000 0.00002 0.00002 1.88832 A6 1.91805 0.00000 0.00000 -0.00003 -0.00003 1.91801 A7 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12205 A8 2.04888 -0.00000 0.00000 -0.00002 -0.00002 2.04886 A9 2.11226 0.00001 0.00000 0.00001 0.00001 2.11227 A10 2.14751 -0.00001 0.00000 -0.00003 -0.00003 2.14748 A11 2.05732 0.00001 0.00000 0.00002 0.00002 2.05734 A12 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 A13 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A14 2.09984 -0.00000 0.00000 -0.00001 -0.00001 2.09983 A15 2.08496 0.00000 0.00000 0.00001 0.00001 2.08497 A16 2.09810 -0.00000 0.00000 -0.00001 -0.00001 2.09810 A17 2.08939 0.00000 0.00000 0.00001 0.00001 2.08940 A18 2.09568 -0.00000 0.00000 -0.00001 -0.00001 2.09568 A19 2.09400 0.00000 0.00000 0.00001 0.00001 2.09401 A20 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A21 2.09463 -0.00000 0.00000 -0.00001 -0.00001 2.09462 A22 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A23 2.09638 -0.00000 0.00000 -0.00001 -0.00001 2.09637 A24 2.09387 0.00000 0.00000 0.00001 0.00001 2.09388 A25 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A26 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07408 A27 2.10431 0.00000 0.00000 0.00001 0.00001 2.10432 A28 2.08778 0.00000 0.00000 -0.00001 -0.00001 2.08777 A29 2.11734 -0.00000 0.00000 0.00002 0.00002 2.11735 A30 2.07776 -0.00000 0.00000 -0.00001 -0.00001 2.07775 A31 2.10370 0.00000 0.00000 0.00001 0.00001 2.10371 A32 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A33 2.08702 -0.00000 0.00000 -0.00002 -0.00002 2.08699 A34 2.09806 -0.00000 0.00000 -0.00001 -0.00001 2.09805 A35 2.08826 -0.00000 0.00000 -0.00001 -0.00001 2.08825 A36 2.09687 0.00000 0.00000 0.00002 0.00002 2.09688 A37 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A38 2.09835 0.00000 0.00000 0.00001 0.00001 2.09837 A39 2.09947 -0.00000 0.00000 -0.00001 -0.00001 2.09946 A40 2.10120 0.00000 0.00000 0.00001 0.00001 2.10120 A41 2.09594 -0.00000 0.00000 -0.00001 -0.00001 2.09592 A42 2.08605 0.00000 0.00000 0.00001 0.00001 2.08605 A43 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A44 2.08866 -0.00000 0.00000 -0.00001 -0.00001 2.08865 A45 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A46 1.89506 -0.00000 0.00000 -0.00001 -0.00001 1.89505 D1 -1.42932 -0.00000 0.00000 -0.00010 -0.00010 -1.42943 D2 1.71135 -0.00000 0.00000 -0.00007 -0.00007 1.71129 D3 0.73934 0.00000 0.00000 -0.00005 -0.00005 0.73929 D4 -2.40317 0.00000 0.00000 -0.00001 -0.00001 -2.40319 D5 2.82256 -0.00000 0.00000 -0.00014 -0.00014 2.82242 D6 -0.31995 -0.00000 0.00000 -0.00011 -0.00011 -0.32006 D7 -0.92318 -0.00000 0.00000 -0.00039 -0.00039 -0.92357 D8 2.24528 -0.00000 0.00000 -0.00037 -0.00037 2.24491 D9 -3.12435 -0.00000 0.00000 -0.00040 -0.00040 -3.12475 D10 0.04411 0.00000 0.00000 -0.00038 -0.00038 0.04373 D11 1.06519 -0.00000 0.00000 -0.00038 -0.00038 1.06481 D12 -2.04954 0.00000 0.00000 -0.00036 -0.00036 -2.04989 D13 1.19721 -0.00001 0.00000 -0.00002 -0.00002 1.19719 D14 -2.90352 0.00000 0.00000 0.00007 0.00007 -2.90346 D15 -0.82807 0.00000 0.00000 0.00008 0.00008 -0.82799 D16 0.25034 -0.00000 0.00000 0.00009 0.00009 0.25043 D17 -2.91795 0.00000 0.00000 0.00008 0.00008 -2.91786 D18 -2.89030 -0.00000 0.00000 0.00005 0.00005 -2.89025 D19 0.22460 -0.00000 0.00000 0.00004 0.00004 0.22464 D20 3.10569 -0.00000 0.00000 -0.00004 -0.00004 3.10565 D21 -0.03190 -0.00000 0.00000 -0.00007 -0.00007 -0.03197 D22 -0.00890 -0.00000 0.00000 -0.00003 -0.00003 -0.00893 D23 3.13669 -0.00000 0.00000 -0.00006 -0.00006 3.13663 D24 -3.11951 0.00000 0.00000 0.00004 0.00004 -3.11947 D25 0.02523 0.00000 0.00000 0.00003 0.00003 0.02526 D26 -0.00351 0.00000 0.00000 0.00003 0.00003 -0.00349 D27 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D28 0.01429 0.00000 0.00000 0.00001 0.00001 0.01430 D29 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13109 D30 -3.13127 0.00000 0.00000 0.00004 0.00004 -3.13123 D31 0.00653 0.00000 0.00000 0.00003 0.00003 0.00656 D32 -0.00722 0.00000 0.00000 0.00002 0.00002 -0.00720 D33 3.13336 0.00000 0.00000 0.00000 0.00000 3.13337 D34 3.13818 0.00000 0.00000 0.00002 0.00002 3.13821 D35 -0.00442 0.00000 0.00000 0.00001 0.00001 -0.00442 D36 -0.00518 -0.00000 0.00000 -0.00002 -0.00002 -0.00521 D37 3.13848 -0.00000 0.00000 -0.00002 -0.00002 3.13846 D38 3.13742 0.00000 0.00000 -0.00001 -0.00001 3.13741 D39 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D40 0.01055 -0.00000 0.00000 -0.00000 -0.00000 0.01055 D41 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D42 -3.13311 -0.00000 0.00000 -0.00001 -0.00001 -3.13312 D43 0.00529 -0.00000 0.00000 0.00000 0.00000 0.00529 D44 -3.12060 0.00000 0.00000 0.00001 0.00001 -3.12059 D45 0.01755 0.00000 0.00000 0.00002 0.00002 0.01757 D46 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D47 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D48 3.11952 -0.00000 0.00000 -0.00001 -0.00001 3.11951 D49 -0.01543 -0.00000 0.00000 -0.00001 -0.00001 -0.01544 D50 0.00464 0.00000 0.00000 0.00001 0.00001 0.00466 D51 -3.13031 -0.00000 0.00000 0.00001 0.00001 -3.13030 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 -3.13655 -0.00000 0.00000 -0.00001 -0.00001 -3.13656 D55 0.00289 0.00000 0.00000 -0.00001 -0.00001 0.00288 D56 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D57 3.14140 -0.00000 0.00000 -0.00002 -0.00002 3.14138 D58 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D59 0.00197 -0.00000 0.00000 -0.00002 -0.00002 0.00195 D60 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D61 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D62 3.14117 0.00000 0.00000 0.00003 0.00003 3.14120 D63 -0.00236 0.00000 0.00000 0.00002 0.00002 -0.00234 D64 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D65 3.13455 0.00000 0.00000 -0.00001 -0.00001 3.13453 D66 -3.14005 -0.00000 0.00000 -0.00001 -0.00001 -3.14006 D67 -0.00512 0.00000 0.00000 -0.00001 -0.00001 -0.00513 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.749307D-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) 111.2909 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.168 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2182 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8348 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1922 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5843 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3921 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0235 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0435 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8755 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0637 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.312 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4593 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2125 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7133 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0738 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9775 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0093 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0132 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9165 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1137 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9697 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5955 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8362 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.568 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.621 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3145 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0469 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5329 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8896 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5772 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.21 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6483 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1415 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.4823 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2268 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2907 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3898 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0884 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5217 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3372 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6712 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9906 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5791 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.8941 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0534 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3609 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6916 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7207 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3318 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.8944 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6448 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0121 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.5271 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 61.0308 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4299 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.5951 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.3595 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4448 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.3435 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.186 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.6021 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8684 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.943 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8275 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5102 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7192 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7346 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4453 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2014 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9785 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8188 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3986 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4086 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.374 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4135 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5284 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8047 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2534 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2971 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8215 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.761 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1204 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6044 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5787 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.514 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.303 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7974 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0057 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3016 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5015 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7355 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8841 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.266 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3535 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0926 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9692 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7111 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1654 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1541 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9891 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7218 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1132 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1894 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6996 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9757 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1353 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0221 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5962 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9118 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2934 -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 0.107348D+01 0.272851D+01 0.910133D+01 x 0.803099D+00 0.204127D+01 0.680896D+01 y -0.712279D+00 -0.181043D+01 -0.603895D+01 z -0.683950D-02 -0.173843D-01 -0.579877D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229301D+03 0.339790D+02 0.378067D+02 aniso 0.697694D+02 0.103388D+02 0.115034D+02 xx 0.231872D+03 0.343598D+02 0.382305D+02 yx -0.252423D+02 -0.374053D+01 -0.416190D+01 yy 0.206645D+03 0.306216D+02 0.340711D+02 zx -0.151576D+02 -0.224612D+01 -0.249915D+01 zy -0.171451D+02 -0.254064D+01 -0.282684D+01 zz 0.249388D+03 0.369555D+02 0.411185D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.13158800 0.61615708 -0.07330936 6 -1.63062024 2.94735832 -0.19179541 6 -2.14513386 4.52486832 2.08413564 6 -0.69993617 4.38107517 4.29620312 6 -1.22795776 5.96251131 6.32591390 6 -3.21725446 7.67740382 6.18507880 6 -4.67691952 7.82353585 3.99656595 6 -4.13642499 6.26740675 1.95894822 1 -5.24831591 6.37312615 0.24591534 1 -6.22948023 9.15279157 3.88447616 1 -3.63240347 8.89711960 7.77636655 1 -0.08833944 5.85067704 8.02242022 1 0.83675029 3.04721322 4.43705344 8 -2.58809176 3.45147408 -2.22890409 6 2.89785772 1.38677896 -0.26078671 6 3.69524005 2.91230460 -2.26427991 6 6.22014630 3.59828479 -2.49639535 6 7.98637878 2.76629628 -0.73086219 6 7.20448755 1.24027415 1.26038487 6 4.67413163 0.55181919 1.49695464 1 4.08163371 -0.64542632 3.04315748 1 8.56446922 0.57490053 2.63933773 1 9.95452497 3.30037743 -0.91146786 1 6.80869597 4.78108941 -4.06068617 1 2.33908099 3.56320697 -3.65385424 8 -0.24930005 -0.88591889 2.12024787 1 -1.88260243 -1.68605655 1.99978447 1 -0.35156938 -0.47241254 -1.76447070 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107348D+01 0.272851D+01 0.910133D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107348D+01 0.272851D+01 0.910133D+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 0.229301D+03 0.339790D+02 0.378067D+02 aniso 0.697694D+02 0.103388D+02 0.115034D+02 xx 0.247085D+03 0.366143D+02 0.407389D+02 yx -0.254204D+02 -0.376691D+01 -0.419125D+01 yy 0.194993D+03 0.288950D+02 0.321500D+02 zx 0.639557D+01 0.947725D+00 0.105449D+01 zy 0.723165D+01 0.107162D+01 0.119234D+01 zz 0.245826D+03 0.364276D+02 0.405312D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin I (PCM=ethanol)\\0,1\C,0.1642798109,0 .2421131968,0.1644986235\C,0.3264216779,0.5048623417,1.6810781182\C,1. 5255848526,0.0346135564,2.4309946359\C,2.697296069,-0.4024034862,1.800 9049932\C,3.7968987967,-0.7886130178,2.5583779193\C,3.7347801819,-0.75 96813155,3.9485359517\C,2.569668982,-0.334070255,4.5850949309\C,1.4765 088333,0.065671162,3.8315965761\H,0.5693232499,0.40436153,4.3146815953 \H,2.5179099224,-0.313421823,5.6668501891\H,4.5912720485,-1.068712101, 4.5357937941\H,4.7023328629,-1.1159723886,2.0622244932\H,2.7555549201, -0.4387044926,0.7237199111\O,-0.5680532975,1.1155760355,2.2440079463\C ,0.9330718642,1.2663613965,-0.6594320219\C,0.7274801238,2.6302150759,- 0.4327094318\C,1.4004446291,3.5813834258,-1.1906551859\C,2.2876304073, 3.1832106502,-2.1879748333\C,2.4918227305,1.8276058882,-2.420963269\C, 1.8187079886,0.8727034806,-1.6617440042\H,1.9773976712,-0.1796746579,- 1.8527706777\H,3.1761275057,1.5068723428,-3.1976458744\H,2.8121626962, 3.9243375479,-2.7790122983\H,1.229863902,4.6348130434,-1.0030749483\H, 0.0360280538,2.9514238717,0.3374144681\O,0.5475675991,-1.0714574359,-0 .2195179621\H,-0.0891101408,-1.6967586974,0.1465542812\H,-0.9046789243 ,0.3873775035,-0.0207416616\\Version=ES64L-G16RevC.01\State=1-A\HF=-69 1.3688158\RMSD=2.663e-09\RMSF=4.279e-06\ZeroPoint=0.2230186\Thermal=0. 2364408\ETot=-691.132375\HTot=-691.1314308\GTot=-691.1878153\Dipole=0. 8030992,-0.7122786,-0.0068395\DipoleDeriv=0.3010933,-0.1685442,0.14047 62,0.0549872,0.9883311,0.1791601,0.1394609,0.1666593,0.1233807,1.90223 5,-0.7735373,0.5213931,-0.864515,0.4522509,0.0345602,0.139301,-0.19114 92,1.5933815,-0.6601327,0.2861895,-0.4095946,0.2145473,-0.1011676,0.06 34783,-0.5281871,0.2254101,-0.4931467,0.1272705,-0.0604668,0.2439817,- 0.1272903,-0.0571379,-0.0874333,-0.043662,0.0243769,0.0450589,0.035789 9,-0.0877914,-0.1805614,-0.0712238,-0.1537512,0.0843575,-0.1590616,0.0 728256,-0.2578415,0.1195957,-0.0825809,0.0007555,-0.08414,-0.0929598,- 0.0041945,-0.013295,0.0215041,0.1149842,-0.3236495,0.0776417,-0.012008 6,0.0544883,-0.2012608,0.0106109,-0.0342269,0.0199524,0.128274,0.12162 51,-0.0792578,-0.0982691,-0.0435871,-0.096241,0.0676947,0.2575221,-0.1 195905,0.1102461,0.0295263,0.0386547,0.0840689,0.0396561,0.1517362,-0. 0426201,0.0559948,-0.0225329,0.0873973,0.0962805,0.0283553,0.0050852,0 .0199913,0.1600945,-0.0001955,-0.0034684,0.0052348,-0.1270746,-0.02722 14,0.0707855,-0.095956,0.0662919,0.1385172,0.0314331,-0.0929014,0.0371 87,0.0343238,-0.0499255,0.0844099,0.0640139,0.0809427,0.1362662,-0.019 905,0.0834665,-0.0308979,0.0498534,0.1320898,-0.0035665,0.0376016,0.01 94517,0.1810384,-0.0267988,0.0313711,-0.015972,-0.0101374,-1.5478449,0 .4980593,-0.0693463,0.6286901,-0.6715131,-0.0700157,0.3340135,-0.13739 57,-0.8905608,0.0187097,0.1339875,-0.2409833,0.0723665,0.1043923,-0.29 82759,-0.0984967,-0.0779395,-0.0183917,-0.0806172,-0.0419,-0.068978,-0 .0467387,-0.1246056,0.0795029,-0.0863143,0.0676107,-0.112432,-0.098355 7,-0.0143172,-0.073201,-0.0336328,0.11657,0.021157,-0.0801182,0.007406 1,-0.0631277,-0.0840459,0.0329044,-0.0673846,0.0429497,-0.0043604,-0.0 2992,-0.0949188,-0.0344076,-0.0973727,-0.0387225,-0.0396177,-0.1284835 ,-0.009519,-0.0059205,0.0152134,-0.1447746,0.0427589,-0.0046506,-0.136 9362,-0.0112248,-0.0306599,-0.0220897,-0.0207897,0.1251009,-0.006494,0 .0582107,-0.1903647,0.1435969,0.044784,0.0229474,0.0389196,-0.0235591, -0.040977,0.0263318,-0.0458167,0.151433,0.0444381,0.0303933,0.1540859, 0.0406509,0.0663354,-0.0398661,0.1373124,-0.039975,0.0019475,0.0858767 ,-0.0753934,0.0988908,-0.07332,-0.0111746,0.0888516,0.0959559,0.086582 8,0.0549264,0.1283842,0.0323413,0.0468362,0.0321332,-0.1209511,-0.0206 987,0.0437858,-0.035816,0.1164852,0.064076,0.0325934,0.1083207,0.01192 78,0.1048507,-0.0497371,0.1171241,-0.0449476,0.0443706,-0.4650823,0.03 13976,-0.1532844,-0.0433852,-1.2115615,-0.1546095,-0.1848181,-0.099217 3,-0.739907,0.3030362,-0.0043952,0.0972348,0.0257498,0.3698662,0.04013 25,0.119408,0.034228,0.349229,-0.14109,0.0200957,0.0030189,-0.0243023, -0.0732953,0.0439938,-0.0103109,0.0257104,-0.0002842\Polar=231.8716344 ,-25.2423443,206.6445556,-15.1575702,-17.1450754,249.3880861\Quadrupol e=-1.8702474,0.828893,1.0413544,1.7349203,2.5264043,-4.1213353\PG=C01 [X(C14H12O2)]\NImag=0\\0.57654830,-0.02705945,0.44791536,0.00193070,0. 00454747,0.40821041,-0.08975085,-0.00323483,-0.03082230,0.61961269,-0. 00635515,-0.07543503,0.01878995,-0.23736991,0.37985308,-0.03809015,-0. 00552866,-0.13414945,-0.10222041,0.11752792,0.55004625,0.00783144,0.00 423490,-0.00231579,-0.12479365,0.01385437,-0.04458390,0.56632763,0.001 28012,0.01275267,-0.00562851,0.01551000,-0.07921407,0.01359636,-0.1660 8352,0.20807747,-0.02324482,0.00883004,-0.00731092,-0.03185799,0.00813 169,-0.14798867,-0.03448851,0.02472093,0.63858781,0.00163583,-0.001499 91,-0.00108881,-0.02799588,0.01118177,0.00823983,-0.23897528,0.0634363 9,0.04983097,0.58512873,-0.00096903,-0.00076560,0.00032762,0.01251201, -0.00678486,-0.00171996,0.06217407,-0.08710304,-0.02122733,-0.15885971 ,0.20000474,-0.00083371,0.00127316,-0.00046986,-0.00615571,0.00128780, 0.01782665,0.09362002,-0.03689229,-0.17049943,0.00515261,0.00616315,0. 74568187,-0.00056245,0.00019099,0.00022815,0.00130381,0.00218315,0.005 96449,-0.04881441,0.02157577,0.01219812,-0.24784602,0.06369731,-0.1150 1768,0.65261684,-0.00039529,-0.00144242,0.00034923,0.00283648,0.007690 34,-0.00194639,0.02193563,0.00170759,-0.00516066,0.06469722,-0.0877406 0,0.04088533,-0.18585551,0.20089421,0.00079999,-0.00013817,0.00016698, 0.00687846,-0.00262198,0.00171495,-0.02750566,0.01153335,0.05639175,-0 .05392622,0.01743038,-0.18905808,-0.03298590,0.01474889,0.66982517,0.0 0014754,0.00010111,0.00006062,-0.00080027,0.00017829,0.00298488,-0.016 15601,0.00390290,0.02681557,0.03591419,-0.01078195,-0.02602776,-0.1252 7662,0.02171862,-0.02145111,0.64278268,0.00009817,0.00032068,-0.000144 34,-0.00033518,-0.00106738,-0.00101023,0.00329107,-0.00878907,-0.00965 132,-0.01103512,0.01101912,0.00895390,0.02222689,-0.07240755,0.0068214 4,-0.18226047,0.20651223,0.00036612,-0.00006407,0.00007984,0.00287332, -0.00091409,-0.00208178,0.02553757,-0.01070945,-0.04451824,-0.06888367 ,0.02482400,-0.03414189,0.04018041,-0.01521698,-0.32575186,0.03921624, -0.01203413,0.67645383,0.00107105,-0.00022071,0.00033981,0.00959901,-0 .00108818,0.00183168,0.02635198,-0.00851234,-0.06653795,-0.05903571,0. 01894874,-0.00332955,0.02744715,-0.00626467,0.07347555,-0.25586580,0.0 6972849,0.04203102,0.59020974,-0.00082007,-0.00069411,0.00005252,-0.00 048673,0.00769716,-0.00013347,-0.00623547,0.01156376,0.02321428,0.0194 3262,-0.01300995,0.00140584,-0.00700395,0.01016747,-0.02713722,0.06969 641,-0.08993205,-0.01538729,-0.16621199,0.19534205,-0.00138533,0.00066 111,-0.00018442,0.00296832,-0.00179731,-0.00712589,-0.02456470,0.00934 569,-0.03111584,-0.00422229,0.00185424,-0.00003039,0.03256329,-0.01202 255,-0.02099376,0.10331239,-0.03793370,-0.17264900,0.00121717,0.000607 34,0.73984212,-0.00478758,0.00296312,-0.00047790,-0.00175126,0.0012033 0,-0.03295048,-0.11524675,0.02027965,0.03780443,0.02412652,-0.00518156 ,0.03231904,-0.01344637,0.00218983,-0.02471939,-0.05156361,0.02147802, 0.01608328,-0.24959283,0.06727349,-0.11925100,0.66371922,0.00292227,-0 .00013717,-0.00076449,0.00006272,0.00257705,0.01200834,0.01934261,-0.0 7537971,-0.01409292,-0.00561363,0.00997015,-0.01245019,0.00206102,-0.0 0700243,0.00871605,0.02102446,-0.00054386,-0.00504543,0.06914619,-0.08 959279,0.04340556,-0.19410751,0.21385250,-0.00185758,0.00041981,0.0006 8040,-0.02664192,0.01191793,-0.02064317,-0.00650829,0.00096020,-0.2934 4598,0.06975272,-0.02502262,-0.02277791,-0.02650299,0.00908385,-0.0519 0533,-0.02647743,0.00987278,0.06527704,-0.05837535,0.02132069,-0.19367 713,-0.01785747,0.00843367,0.65235694,0.00011399,-0.00010298,0.0000699 6,-0.00211600,-0.00024959,-0.00019951,0.00262423,0.00064002,0.00184236 ,0.00183052,0.00153518,-0.00035725,0.00001504,-0.00039898,-0.00062877, -0.00102558,0.00335399,-0.00340966,-0.01488204,0.00751303,0.01205142,- 0.25139637,0.07824503,0.10632970,0.26508799,0.00005592,0.00018870,0.00 003781,0.00012492,-0.00417612,-0.00022001,-0.00029654,0.00414931,-0.00 202384,0.00171993,0.00527784,0.00009263,-0.00042307,-0.00082958,0.0002 4131,0.00313604,0.00654093,0.00122543,0.00711620,0.00216678,-0.0042936 9,0.07889238,-0.06843670,-0.03938510,-0.08872102,0.05918478,0.00000418 ,-0.00010694,0.00003901,0.00267087,-0.00146088,-0.00038149,0.02681617, -0.00988570,-0.00940922,-0.00128459,0.00029656,-0.00586372,-0.00058377 ,0.00023052,-0.00055127,-0.00304013,0.00108567,-0.00144496,-0.01588375 ,0.00595711,0.01211910,0.10536203,-0.03980317,-0.11664785,-0.11403513, 0.04325300,0.11896419,-0.00042360,0.00018653,0.00004546,0.00074317,-0. 00031222,-0.00135699,-0.00263494,0.00398324,-0.00216065,-0.00113646,0. 00009276,-0.00007299,-0.00330400,0.00379386,0.00174996,0.00303688,0.00 014625,0.02776276,-0.05792478,0.00744790,0.01343165,0.00498181,-0.0006 6536,-0.02655025,0.00049258,-0.00180395,0.00059591,0.05562202,-0.00000 912,-0.00020647,0.00014048,-0.00005958,0.00033490,0.00039835,0.0037501 7,0.00632763,0.00073156,0.00012515,-0.00092925,0.00000658,0.00383272,0 .00573806,-0.00066724,0.00012147,0.00325901,-0.01017011,0.00735503,-0. 03997653,-0.00546694,-0.00051180,0.00359036,0.00970482,-0.00187729,-0. 00367199,-0.00020972,-0.01087116,0.02968286,-0.00021194,0.00023834,0.0 0011719,0.00114520,-0.00058272,-0.00056157,-0.00310856,0.00121493,0.00 041496,0.00001992,-0.00001096,0.00054807,0.00251196,-0.00091726,0.0008 7197,-0.00125620,0.00042667,-0.00977904,0.01343792,-0.00543091,-0.3353 3770,0.00226903,-0.00086308,-0.01278813,0.00000390,-0.00000741,0.00095 623,-0.01422700,0.00575701,0.35549588,0.00000062,0.00010543,0.00001709 ,0.00004400,-0.00052740,0.00006569,-0.00018033,-0.00029609,0.00074080, 0.00223066,0.00191974,0.00079918,0.00538690,-0.00028621,0.00249169,-0. 23022959,0.06882694,-0.11796555,-0.01565078,0.00727539,-0.01605676,-0. 00209787,0.00341456,0.00351709,-0.00077518,0.00018481,-0.00081147,0.00 062544,-0.00161350,0.00011486,0.24057721,0.00009758,0.00013124,-0.0000 3046,-0.00045663,-0.00123409,-0.00008622,-0.00048730,-0.00089753,-0.00 013795,0.00190150,0.00677431,-0.00044274,-0.00041267,0.00473655,-0.001 05498,0.06883254,-0.06429704,0.04251665,0.00729644,0.00186499,0.005940 04,0.00357954,0.00603348,-0.00128569,0.00016287,-0.00026959,0.00026428 ,-0.00161202,-0.00325736,-0.00003914,-0.07755255,0.05380577,0.00012558 ,-0.00004227,0.00002566,0.00026043,-0.00012212,0.00011639,0.00068666,- 0.00029183,-0.00077620,0.00136505,-0.00051026,-0.00548521,-0.02627690, 0.00949516,-0.01179926,-0.11790879,0.04248630,-0.14164655,0.01262505,- 0.00455961,0.01206727,0.00294622,-0.00109346,-0.00051592,0.00061730,-0 .00022015,0.00038201,-0.00060299,0.00023322,0.00083101,0.12749057,-0.0 4585836,0.14604750,0.00001543,0.00013855,0.00005689,0.00054546,-0.0001 0323,0.00127034,-0.00141528,0.00296448,-0.00398516,-0.01674513,0.00730 215,0.01268921,-0.25018677,0.07701216,0.10602255,0.00310709,0.00008934 ,-0.00137096,0.00217922,0.00177303,-0.00020092,0.00015312,-0.00037511, -0.00059714,-0.00017380,-0.00031533,0.00008654,0.00000889,0.00004262,- 0.00014775,0.00016387,-0.00148154,0.00032931,0.26297063,-0.00002625,-0 .00006821,-0.00005269,-0.00003599,0.00058688,-0.00049020,0.00317172,0. 00630423,0.00143274,0.00707672,0.00080185,-0.00458133,0.07708563,-0.06 501580,-0.03832789,0.00026568,0.00324859,0.00037139,0.00177062,0.00649 190,-0.00001292,-0.00028825,-0.00076139,0.00015281,-0.00033768,-0.0009 3190,-0.00002139,0.00005963,0.00012810,0.00005521,-0.00149636,-0.00341 067,-0.00010427,-0.08570152,0.05669237,-0.00001429,0.00005418,0.000017 56,-0.00053655,0.00012738,0.00063250,-0.00290621,0.00087099,-0.0013037 6,-0.01621937,0.00585348,0.01172449,0.10610829,-0.03842085,-0.11799752 ,0.02782192,-0.01006919,-0.00983493,-0.00089342,0.00027971,-0.00545833 ,-0.00070009,0.00023122,-0.00090643,0.00007758,-0.00001949,0.00011488, 0.00131884,-0.00048546,-0.00057995,-0.00038355,0.00015319,0.00131818,- 0.11389898,0.04134590,0.12142654,-0.00178926,0.00166026,-0.00040305,0. 00061765,-0.00170333,0.00062052,0.00369120,-0.00011253,0.02723590,-0.0 5848607,0.00847236,0.01591621,0.00572750,-0.00047073,-0.02643943,-0.00 288941,0.00367348,-0.00239408,-0.00099143,0.00003783,-0.00012744,-0.00 390546,0.00368330,0.00174787,0.00014304,0.00015686,0.00140935,0.000020 94,-0.00041486,0.00000707,0.00006753,-0.00009868,-0.00124066,0.0005608 6,-0.00168559,0.00052293,0.05721845,0.00079729,0.00128695,-0.00000885, -0.00211770,-0.00347364,-0.00061963,0.00007680,0.00238939,-0.00930955, 0.00817924,-0.04135266,-0.01083158,-0.00009121,0.00536704,0.00989327,0 .00387117,0.00615566,0.00067991,-0.00013973,-0.00086787,0.00006837,0.0 0371447,0.00514591,-0.00054418,0.00020936,0.00054496,-0.00046621,-0.00 043326,-0.00101931,0.00000612,-0.00010195,-0.00019560,0.00046518,-0.00 171098,-0.00361892,-0.00014537,-0.01263749,0.02987946,0.00044469,-0.00 038443,0.00038851,-0.00055556,0.00048969,0.00016466,-0.00038977,-0.000 12902,-0.00911640,0.01765896,-0.00991319,-0.34414946,0.00217313,-0.000 93303,-0.01162377,-0.00267985,0.00072969,0.00033089,-0.00025437,0.0001 2684,0.00057961,0.00224383,-0.00105736,0.00105904,-0.00023258,0.000108 68,-0.00047419,0.00000810,0.00003498,-0.00007160,0.00021536,-0.0000924 8,-0.00055584,0.00006569,0.00012949,0.00094728,-0.01486370,0.01062401, 0.36579206,0.00006947,0.01060409,0.01617356,-0.37804494,0.21340794,0.1 9298282,-0.05846038,0.04226664,0.00596360,0.00418664,-0.00060501,-0.00 916369,-0.00396485,-0.00007414,-0.00274047,-0.00111041,0.00046847,0.00 051713,-0.00253629,0.00011119,0.00064060,0.00047960,0.00110842,0.00916 615,-0.00001555,0.00019796,-0.00109091,-0.00010118,0.00014527,-0.00050 998,-0.00013773,0.00022385,-0.00020396,-0.00107807,0.00017677,-0.00034 864,0.00041652,0.00053932,0.00031225,0.43387596,0.01914317,0.01039881, -0.02542937,0.21058395,-0.21143464,-0.13923149,0.04097363,-0.00390269, -0.00203902,-0.00107839,0.00416962,0.00558699,0.00150814,-0.00197754,0 .00100746,0.00039583,-0.00014258,-0.00024566,0.00114045,-0.00096258,-0 .00018581,-0.00034444,-0.00057129,-0.00567977,-0.00010399,0.00033362,0 .00059504,0.00015045,0.00005480,0.00029647,0.00018146,0.00016343,0.000 11411,0.00048065,-0.00047621,0.00025268,-0.00006675,0.00032300,-0.0002 7998,-0.27070605,0.20901510,0.03592435,-0.02582336,-0.02373075,0.18217 188,-0.13654505,-0.22916282,0.00152601,0.00123575,0.02585507,-0.003932 14,0.00170024,-0.00153288,-0.00100353,0.00033813,0.00068083,-0.0015733 0,0.00041302,0.00080849,0.00168474,-0.00087590,0.00248326,-0.00225781, 0.00189226,-0.00794245,-0.00230903,0.00134297,0.00200844,0.00021687,-0 .00001609,0.00010804,-0.00015547,0.00011280,0.00010984,-0.00012254,0.0 0002808,-0.00012049,-0.00044793,-0.00001723,-0.00013154,-0.21488790,0. 16652056,0.24358397,-0.10653670,-0.03476831,0.03138857,0.00085775,0.00 587903,0.00895888,-0.00033151,-0.00057205,-0.00149668,-0.00010182,0.00 030528,-0.00042721,0.00006805,0.00021140,-0.00012478,-0.00003030,-0.00 002095,-0.00018562,-0.00024048,0.00016768,-0.00018781,-0.00045532,0.00 010864,0.00052218,0.00007062,-0.00003817,0.00004541,-0.00005769,0.0000 2253,-0.00007153,-0.00004268,-0.00003445,-0.00002965,-0.00006889,0.000 03752,-0.00000955,-0.00023879,0.00023696,-0.00078269,0.00251244,-0.002 27096,-0.00236073,0.37736270,-0.02175083,-0.11504787,0.01199230,0.0016 9144,0.01028771,0.01772056,-0.00098092,-0.00079483,-0.00198727,0.00093 888,-0.00073359,-0.00049456,-0.00026325,0.00004072,-0.00012927,-0.0000 3573,0.00005486,-0.00004214,-0.00022981,0.00010696,-0.00017933,-0.0005 4974,0.00029172,0.00053679,0.00008386,-0.00008216,0.00010154,-0.000080 87,0.00002460,-0.00009845,-0.00003266,0.00003278,-0.00001134,-0.000106 86,0.00002712,-0.00001893,0.00032454,-0.00016481,0.00076568,0.00200579 ,-0.00608989,-0.00420763,-0.02137108,0.62918361,0.04139370,0.04165437, -0.10841625,0.02024049,0.01929086,-0.02140190,-0.00254339,-0.00205514, 0.00076968,-0.00042025,0.00093967,-0.00075735,0.00026169,0.00034330,0. 00010992,0.00006195,-0.00015339,-0.00023728,-0.00029249,0.00042532,0.0 0013116,0.00044024,-0.00060057,0.00041976,-0.00001278,-0.00005186,0.00 002597,0.00005921,0.00003994,0.00001851,-0.00002248,-0.00007797,-0.000 00331,0.00001462,0.00001544,0.00000757,-0.00058826,-0.00005642,-0.0004 2105,-0.00196913,-0.00348555,-0.00068397,-0.23170972,0.02615975,0.4289 2927,0.00477022,-0.01522316,-0.00317072,0.00128263,-0.00164294,-0.0009 4830,-0.00011019,0.00009176,0.00040377,-0.00016365,0.00015037,0.000007 87,0.00007933,0.00004152,0.00000477,-0.00000455,-0.00002735,-0.0000249 2,-0.00002390,-0.00000434,0.00004537,0.00014718,-0.00005431,0.00000130 ,-0.00001041,0.00001481,-0.00000581,0.00001410,-0.00000254,0.00001296, 0.00000126,-0.00000869,-0.00000175,0.00000989,0.00000107,0.00000407,-0 .00001107,-0.00004029,-0.00008310,-0.00045436,0.00086831,0.00054962,-0 .09940957,0.04858169,0.03511936,0.40143658,-0.00406377,-0.02267817,0.0 0547349,-0.00122347,-0.00086682,-0.00183670,0.00024053,-0.00000037,0.0 0020981,-0.00047365,0.00050712,0.00035346,0.00025081,0.00000514,-0.000 05918,-0.00000680,-0.00004447,-0.00010883,-0.00004411,0.00002976,-0.00 002562,0.00021210,-0.00006968,-0.00001925,-0.00001533,0.00001462,-0.00 005188,0.00001561,-0.00000326,0.00001296,-0.00000239,-0.00002602,-0.00 002737,0.00001853,0.00001062,0.00001093,0.00024596,-0.00029654,-0.0003 4365,0.00014450,-0.00150707,0.00103764,0.00868970,-0.29260640,-0.00856 897,-0.00752129,0.65113880,-0.00406041,0.01576637,0.00531068,0.0001074 6,0.00127008,0.00142103,-0.00020694,0.00021723,-0.00020711,-0.00001226 ,0.00006513,-0.00007639,0.00010244,0.00004426,-0.00000913,0.00000588,- 0.00002351,-0.00011154,-0.00013369,0.00007850,-0.00003034,0.00000331,- 0.00001258,0.00020393,0.00000853,-0.00001330,0.00000492,-0.00000815,0. 00000760,-0.00001971,-0.00001195,-0.00000762,-0.00001494,-0.00002055,0 .00000578,0.00000247,0.00008102,-0.00007145,-0.00006446,0.00047873,0.0 0018397,-0.00070036,0.03525088,-0.05335461,-0.10720087,-0.29538580,0.0 0600424,0.46799585,0.00446494,0.00175021,0.00175110,-0.00064301,-0.000 30203,0.00080015,0.00008258,0.00022529,-0.00011333,0.00032196,-0.00020 760,-0.00014856,-0.00008975,-0.00005147,0.00010017,0.00004631,0.000012 60,0.00002288,-0.00000533,-0.00000875,0.00000195,-0.00003993,0.0000353 3,0.00003874,-0.00000409,-0.00001407,0.00000926,-0.00000471,-0.0000038 8,0.00000189,0.00000482,0.00001381,0.00001477,0.00000007,-0.00001064,- 0.00000389,-0.00010246,0.00013234,0.00016419,0.00003094,0.00002339,0.0 0020217,0.02814672,-0.03890341,-0.02336432,-0.14021056,-0.04518932,0.0 8598890,0.36664007,0.00465238,-0.00227017,-0.00397481,0.00039876,-0.00 035219,-0.00007144,-0.00018145,-0.00003998,0.00000409,0.00013461,-0.00 008253,-0.00018930,-0.00003079,0.00003975,0.00007610,0.00001886,-0.000 00768,-0.00001744,-0.00004729,0.00002320,0.00001844,-0.00001720,0.0000 2135,0.00008460,0.00000151,-0.00000746,0.00002110,-0.00000254,0.000001 61,-0.00000378,-0.00000248,0.00000081,0.00001004,-0.00000632,-0.000004 73,-0.00000325,-0.00013588,0.00007295,-0.00000558,-0.00017780,0.000772 27,0.00000272,-0.00799448,-0.04921148,0.00861777,-0.08797629,-0.223565 94,0.09949729,-0.01290677,0.73119330,0.00086770,-0.00268779,0.00530709 ,0.00013555,-0.00056160,-0.00136508,0.00023334,0.00001545,0.00009919,- 0.00023713,0.00015737,0.00018893,0.00004603,-0.00001656,-0.00010081,-0 .00003600,0.00000911,0.00001876,0.00004823,-0.00002757,-0.00000600,-0. 00000187,-0.00003188,-0.00010274,-0.00000395,0.00001549,-0.00000750,0. 00000410,0.00000048,0.00000276,-0.00000172,-0.00000788,-0.00001215,0.0 0000460,0.00000497,0.00000202,0.00013493,-0.00010539,-0.00011252,-0.00 045662,0.00069823,0.00019554,-0.02321952,0.04459967,0.03327314,0.08649 729,0.05100973,-0.16025082,-0.25815032,0.01277002,0.42682006,-0.002359 67,0.00015315,0.00095718,-0.00008728,-0.00004909,-0.00106141,0.0001702 6,0.00003091,0.00018251,-0.00011795,0.00006621,0.00010219,0.00000600,- 0.00002366,-0.00003147,-0.00000686,0.00000668,0.00005169,0.00007856,-0 .00004325,0.00001260,0.00004265,-0.00001778,-0.00012381,-0.00000762,0. 00001293,-0.00001528,0.00000789,-0.00000540,0.00001264,0.00000548,-0.0 0000148,0.00000063,0.00001531,-0.00000390,0.00000250,0.00003142,-0.000 04362,-0.00002814,-0.00013077,-0.00011241,0.00029469,-0.01683963,0.024 46080,0.01192935,-0.01835806,-0.03400073,0.03015847,-0.17234585,0.0563 3863,0.12078787,0.38213673,0.00097359,0.00024223,-0.00068011,-0.000053 31,-0.00068467,-0.00047072,-0.00011930,0.00012201,0.00022538,0.0002968 7,-0.00024707,-0.00021850,-0.00009669,-0.00001121,0.00016825,0.0000530 6,0.00000049,0.00002762,0.00000870,-0.00000138,0.00005416,0.00007494,0 .00003638,-0.00000512,-0.00001284,-0.00001325,0.00000852,0.00000428,-0 .00001408,0.00001388,0.00000946,0.00001084,0.00002604,0.00001430,-0.00 001612,-0.00000270,-0.00020014,0.00017461,0.00013559,-0.00006087,0.000 19526,0.00034885,0.02369922,-0.03674758,-0.02659141,-0.00343155,0.0578 0527,0.00324826,0.01424760,-0.14640517,-0.01570093,0.02995822,0.693256 62,0.00159412,0.00001216,-0.00228040,0.00009514,0.00037758,0.00128117, -0.00025470,-0.00012552,-0.00018606,0.00017165,-0.00015772,-0.00016814 ,-0.00004261,0.00003355,0.00005386,0.00001613,0.00000055,-0.00003587,- 0.00006982,0.00004478,-0.00000439,-0.00005046,0.00005695,0.00012531,0. 00000975,-0.00001839,0.00002244,-0.00001069,0.00000164,-0.00001381,-0. 00000553,0.00000256,0.00000638,-0.00001374,-0.00000006,-0.00000349,-0. 00006656,0.00007317,0.00005992,0.00020022,-0.00009299,-0.00038358,0.01 157714,-0.02741247,-0.02014757,0.02993807,0.03811884,-0.02559904,0.121 06394,-0.06314275,-0.20060587,-0.27781163,-0.03318921,0.44827793,0.002 65524,0.00193812,0.00585674,-0.00126394,-0.00125918,-0.00049525,0.0003 5025,0.00020806,0.00007003,-0.00019386,0.00023510,0.00030546,0.0000677 0,-0.00005821,-0.00016097,-0.00006086,0.00001174,0.00005918,0.00010310 ,-0.00005787,-0.00001730,-0.00000053,-0.00004597,-0.00015494,-0.000004 34,0.00001690,-0.00002997,0.00000588,-0.00000038,0.00000396,0.00000233 ,0.00000156,-0.00001934,0.00000689,0.00000209,0.00000666,0.00014747,-0 .00014973,-0.00001003,0.00004708,0.00042046,0.00036787,-0.02008863,-0. 00170130,0.02990946,-0.00595608,-0.01208498,-0.00019266,0.00748518,0.0 2583388,0.00099021,-0.09788745,0.04900016,0.03763156,0.39406084,0.0003 8139,-0.00098689,-0.00259031,0.00031181,0.00089501,0.00033240,0.000287 62,-0.00000574,-0.00015548,-0.00028058,0.00035523,0.00029674,0.0000798 1,-0.00002419,-0.00019577,-0.00006422,-0.00000077,0.00004206,0.0000756 3,-0.00005139,-0.00004540,-0.00007106,-0.00007877,-0.00011049,0.000006 75,0.00002326,-0.00001800,0.00000281,0.00001449,-0.00000321,-0.0000026 8,-0.00000390,-0.00002429,-0.00000405,0.00001289,0.00000318,0.00013996 ,-0.00023899,-0.00023450,0.00004453,-0.00050487,-0.00027342,-0.0325574 1,0.05927471,0.03756587,-0.01221021,-0.06221905,0.01404852,0.05659107, -0.00127700,-0.06372913,0.00717918,-0.31933793,-0.00868899,-0.01689172 ,0.66164918,0.00499727,-0.00299785,0.00143203,0.00018583,-0.00069570,0 .00025264,-0.00002461,0.00007213,0.00004408,0.00014225,-0.00009216,-0. 00006329,-0.00007860,-0.00004799,0.00002151,0.00000011,0.00002318,0.00 003557,0.00001872,-0.00002137,0.00002015,-0.00000211,0.00006310,-0.000 01610,-0.00000188,-0.00000669,0.00001330,-0.00000373,-0.00000897,0.000 00060,0.00000348,0.00000893,0.00000876,0.00000127,-0.00000293,-0.00000 195,-0.00002792,0.00007070,-0.00002445,-0.00017007,0.00014883,-0.00006 486,0.02997045,0.00252276,-0.02740251,-0.00032932,0.01369158,-0.006131 79,0.00086431,-0.02922253,0.00747234,0.03770187,-0.05618944,-0.1074201 7,-0.29100796,0.02055832,0.46675435,-0.00873312,-0.00146088,0.01566921 ,-0.00055916,-0.00125118,-0.00170011,-0.00046881,-0.00014563,0.0003668 8,-0.00016576,0.00047944,-0.00015918,0.00018738,0.00009876,0.00002684, 0.00001055,-0.00005695,-0.00014694,-0.00015599,0.00008758,0.00002465,0 .00025246,-0.00003387,0.00015875,-0.00001478,0.00000101,-0.00001889,0. 00001448,-0.00000138,0.00000221,-0.00001093,-0.00002505,-0.00001504,-0 .00000178,0.00001058,0.00001082,-0.00005865,-0.00017528,-0.00037465,-0 .00012008,0.00043813,0.00067660,-0.16390942,0.01410970,0.11107257,0.00 742730,0.05481718,0.00169307,-0.03213366,-0.00983577,0.02862964,0.0282 5445,-0.03839371,-0.02286581,-0.13737203,-0.04258349,0.08304571,0.3598 3393,-0.01493793,0.01034695,0.02000326,-0.00245986,-0.00415722,-0.0034 4637,0.00040369,0.00052649,0.00071247,0.00014248,-0.00032197,0.0001958 0,-0.00006876,-0.00007752,0.00016635,0.00006749,0.00001953,0.00008089, 0.00012117,-0.00008995,0.00006930,0.00017046,-0.00000227,-0.00020691,- 0.00002767,0.00002332,-0.00003502,0.00002154,-0.00002363,0.00004243,0. 00002317,0.00000934,0.00002682,0.00004362,-0.00002504,0.00000046,0.000 02908,0.00021057,0.00068297,-0.00042995,0.00226052,0.00187101,0.053976 52,-0.14458416,-0.06152552,0.02602535,-0.00108191,-0.02892759,-0.01031 423,-0.00377855,0.01151065,-0.00749186,-0.04822933,0.00846942,-0.08592 044,-0.22110582,0.09684537,-0.00638101,0.73477401,0.01336672,0.0020670 4,-0.01304826,0.00050755,0.00176674,0.00196077,0.00003158,-0.00011338, -0.00053877,-0.00029405,0.00035178,0.00027211,0.00009658,0.00002640,-0 .00027380,-0.00008907,-0.00000977,0.00001181,0.00001751,-0.00000247,-0 .00004888,-0.00010089,-0.00008450,-0.00001328,0.00000702,-0.00000442,- 0.00001059,-0.00000096,0.00002699,-0.00002100,-0.00000732,0.00000275,- 0.00003167,-0.00002002,0.00001203,0.00001037,-0.00010914,0.00020835,-0 .00058783,0.00043995,-0.00082344,-0.00088069,0.11258521,-0.01662749,-0 .19195256,0.00187849,-0.06167000,0.00711959,0.02870209,0.01109066,-0.0 3888247,-0.02281851,0.04312472,0.03389872,0.08318116,0.04819147,-0.158 04380,-0.25335443,0.01012040,0.42416065,-0.00171573,0.00103732,-0.0022 5039,0.00047268,0.00042334,0.00015741,-0.00009144,-0.00000265,-0.00003 414,0.00005076,-0.00010886,-0.00004520,-0.00001059,-0.00000726,0.00004 017,0.00001690,0.00000021,-0.00002426,-0.00003596,0.00002353,-0.000003 07,-0.00001260,0.00000039,0.00006610,0.00000257,-0.00000815,0.00000678 ,-0.00000275,0.00000028,-0.00000229,0.00000059,0.00000324,0.00000320,- 0.00000599,0.00000005,-0.00000363,0.00006214,0.00008370,-0.00012755,0. 00005588,-0.00019004,-0.00025318,0.00143534,0.01957503,0.00283404,0.00 104276,0.00046703,0.00610396,-0.00093171,-0.00028863,0.00000073,0.0028 8054,-0.00194756,0.00506021,0.00586394,-0.01555848,-0.00287851,-0.0529 4430,0.04061041,0.01801783,0.04665729,-0.00037676,-0.00181987,0.000285 97,0.00029762,0.00002052,0.00018953,-0.00001674,-0.00003518,0.00000066 ,0.00002237,-0.00003736,-0.00015365,-0.00002266,0.00002924,0.00007742, 0.00002503,-0.00000906,-0.00001272,-0.00002110,0.00001137,0.00000235,- 0.00003940,0.00001264,0.00003376,0.00000479,0.00000038,0.00001471,-0.0 0000287,0.00000050,-0.00000039,-0.00000167,-0.00000313,0.00000923,0.00 000061,-0.00000073,-0.00000283,-0.00003701,0.00006985,-0.00001747,-0.0 0000411,-0.00009244,-0.00019351,0.00216183,-0.00483622,-0.00263579,0.0 0081891,0.00118272,-0.00103279,-0.00022519,0.00049949,0.00027228,-0.00 241269,-0.00052424,0.00260949,0.00409081,-0.01551418,-0.00480546,0.041 83566,-0.32347894,-0.04997337,-0.04371000,0.34535788,-0.00190529,-0.00 097120,-0.00132701,0.00033117,0.00027493,-0.00024663,-0.00004788,-0.00 009659,0.00005932,0.00011349,-0.00002520,-0.00021856,-0.00005332,0.000 03702,0.00016732,0.00005360,-0.00002370,-0.00000894,-0.00002411,0.0000 1803,0.00002262,-0.00000957,0.00001287,0.00003337,-0.00000381,-0.00000 230,0.00001807,0.00000097,-0.00000010,0.00000914,0.00000386,-0.0000041 9,0.00002252,0.00000897,-0.00000259,-0.00000641,-0.00029479,0.00004526 ,-0.00040543,-0.00016473,0.00006586,0.00015295,0.00255209,-0.02230632, 0.00079910,0.00605048,-0.00054596,-0.00035364,0.00009286,0.00035858,-0 .00104303,0.00507219,0.00233311,0.00158865,-0.00293295,0.01772831,0.00 678921,0.01821157,-0.04926058,-0.05893836,-0.02389609,0.05255884,0.054 57883,-0.00014099,0.00054393,0.00057624,-0.00015322,-0.00026949,-0.000 41668,0.00008446,0.00005336,0.00006633,-0.00001293,-0.00001289,0.00001 551,-0.00000247,-0.00000486,0.00002157,0.00000792,-0.00000026,0.000013 24,0.00002026,-0.00001488,0.00000730,0.00001385,-0.00001168,-0.0000358 6,-0.00000373,0.00000628,-0.00000461,0.00000342,-0.00000098,0.00000669 ,0.00000320,-0.00000032,0.00000376,0.00000639,-0.00000197,-0.00000028, -0.00003063,0.00003045,-0.00000826,-0.00008445,0.00015920,0.00021809,0 .00346129,-0.00247531,0.00421987,-0.00038230,-0.00037838,-0.00070400,0 .00487022,0.00083734,0.00277722,0.00087115,0.00010187,0.00310181,-0.15 640828,0.05122754,0.13545203,-0.00570583,0.00556734,0.01047208,-0.0018 3666,0.00003252,-0.00261824,0.15808791,-0.00054334,0.00051512,0.000885 95,-0.00016781,-0.00026403,-0.00030381,0.00003937,0.00002721,0.0000428 4,-0.00001435,0.00001059,0.00001789,0.00000324,-0.00000178,0.00000384, 0.00000153,-0.00000120,0.00000566,0.00001057,-0.00000654,0.00000379,0. 00001117,-0.00000578,-0.00001809,-0.00000238,0.00000226,-0.00000343,0. 00000205,-0.00000062,0.00000293,0.00000119,-0.00000034,0.00000070,0.00 000383,-0.00000061,0.00000089,-0.00000952,0.00000319,-0.00000177,-0.00 003370,0.00016837,0.00013935,-0.00228403,-0.00231398,0.00259293,-0.000 29676,-0.00102923,0.00033721,0.00023432,-0.00553947,-0.00029944,0.0204 0555,-0.00416640,-0.02314756,0.05131734,-0.08408173,-0.05840718,-0.014 51922,0.00994843,0.01651598,0.00044275,0.00105432,-0.00048505,-0.05539 047,0.08467754,0.00037943,-0.00070476,-0.00043615,0.00017121,0.0002262 4,0.00042454,-0.00001409,-0.00002554,-0.00009718,-0.00000584,0.0000017 9,0.00000134,0.00001066,0.00000337,-0.00001839,-0.00000711,-0.00000014 ,-0.00001621,-0.00001998,0.00000900,-0.00001218,-0.00002533,0.00000707 ,0.00002988,0.00000434,-0.00000112,0.00000361,-0.00000379,0.00000259,- 0.00000558,-0.00000288,-0.00000069,-0.00000428,-0.00000798,0.00000479, -0.00000148,0.00003450,-0.00002138,0.00001314,0.00001412,-0.00012670,- 0.00018633,0.00406410,0.00283305,0.00247712,-0.00071440,0.00038584,-0. 00018953,0.00276918,-0.00094877,0.00415733,0.00310182,0.00002542,0.000 08153,0.13545601,-0.05848669,-0.19073320,0.01054128,-0.00630760,-0.008 50936,-0.00263296,0.00005424,-0.00119101,-0.15048457,0.06294945,0.1962 8264,-0.00038867,0.00011956,-0.00056986,-0.00003493,0.00014239,-0.0000 4581,-0.00001682,-0.00002407,0.00002382,-0.00000663,-0.00000337,-0.000 01169,0.00000324,0.00000351,0.00001516,0.00000541,-0.00000194,-0.00000 456,-0.00000279,0.00000264,0.00000325,0.00001135,-0.00000656,0.0000011 0,-0.00000076,0.00000021,-0.00000173,0.00000130,0.00000006,0.00000215, 0.00000103,-0.00000063,0.00000149,0.00000140,-0.00000024,-0.00000022,- 0.00001128,0.00000987,-0.00000243,0.00005187,-0.00012365,0.00002628,-0 .00064973,0.00054645,-0.00027207,0.00202408,0.00204709,0.00564035,-0.0 0566983,-0.01496451,0.01002305,-0.11143671,-0.09108424,0.08433346,0.00 589487,0.00430181,-0.00296187,0.00452658,0.00128104,0.00317844,0.00019 877,0.00024402,-0.00003783,-0.00196098,-0.00034837,-0.00237458,0.10953 696,0.00001486,0.00003589,0.00006002,-0.00001150,-0.00008480,-0.000183 90,0.00001576,0.00000953,0.00003839,0.00000695,-0.00000885,-0.00001868 ,-0.00000901,0.00000060,0.00002047,0.00000678,-0.00000038,0.00000636,0 .00000729,-0.00000469,0.00000646,0.00000572,-0.00000161,-0.00001219,-0 .00000175,0.00000154,0.00000023,0.00000137,-0.00000090,0.00000327,0.00 000158,-0.00000026,0.00000369,0.00000302,-0.00000218,-0.00000071,-0.00 003090,0.00002020,-0.00002345,-0.00004117,0.00007319,0.00007912,0.0006 2809,-0.00039305,-0.00068698,0.00151170,0.00055073,-0.00168028,0.00548 956,0.01026031,-0.00620712,-0.09111719,-0.18880864,0.10263075,-0.01611 184,-0.01591338,0.01817315,0.00184418,-0.00464449,-0.00209983,-0.00072 834,-0.00074740,0.00085464,0.00019830,0.00131447,-0.00021244,0.0985887 3,0.19737293,-0.00042168,0.00003290,-0.00047661,0.00010847,0.00005514, 0.00018938,-0.00006194,-0.00003967,-0.00002310,0.00000641,-0.00000267, -0.00002116,0.00000330,0.00000688,-0.00000206,-0.00000256,-0.00000120, -0.00001401,-0.00001907,0.00000959,-0.00000204,-0.00000304,0.00000674, 0.00002849,0.00000241,-0.00000236,0.00000338,-0.00000150,0.00000112,-0 .00000345,-0.00000171,0.00000006,-0.00000155,-0.00000400,0.00000248,-0 .00000003,0.00000545,-0.00000811,0.00000576,0.00002686,-0.00000696,-0. 00010193,-0.00031828,-0.00077622,-0.00056643,0.00564613,-0.00228052,0. 00072179,0.00997002,0.01685163,-0.00807531,0.08440305,0.10265904,-0.13 166144,-0.00299488,-0.00492545,0.00662001,0.00320966,-0.00145022,0.003 69253,-0.00003604,-0.00027535,0.00021467,-0.00238136,0.00042782,-0.001 36440,-0.09491536,-0.11104182,0.13225118,0.00055621,-0.00038350,-0.000 11686,0.00004349,-0.00003334,-0.00019260,-0.00000262,-0.00000010,0.000 01444,0.00000584,0.00000183,0.00000028,-0.00000407,-0.00000171,0.00000 477,0.00000081,-0.00000067,0.00000309,0.00000343,-0.00000286,0.0000034 7,0.00000702,-0.00000366,-0.00000757,-0.00000100,0.00000057,-0.0000002 3,0.00000132,0.00000036,0.00000149,0.00000074,0.00000046,0.00000104,0. 00000167,0.00000034,0.00000033,-0.00001309,0.00000424,0.00001389,-0.00 002419,0.00007700,0.00005241,0.00286237,-0.00213400,0.00518311,0.00597 162,-0.01566012,-0.00279772,-0.05416420,0.04231973,0.01898799,0.001039 56,0.02036676,0.00266935,0.00155981,0.00059232,0.00620088,-0.00102281, -0.00028513,0.00012114,-0.00054183,0.00003050,-0.00060006,-0.00003732, 0.00100099,0.00020882,-0.00161329,-0.00041487,-0.00258800,0.04751766,0 .00060018,-0.00020259,-0.00045118,-0.00007671,-0.00012583,-0.00050323, 0.00004453,0.00003710,0.00009195,-0.00000254,-0.00000829,-0.00000246,- 0.00000670,-0.00000358,0.00002427,0.00000899,-0.00000160,0.00001695,0. 00002356,-0.00001042,0.00001367,0.00002398,-0.00001521,-0.00003717,-0. 00000534,0.00000307,-0.00000358,0.00000420,-0.00000249,0.00000797,0.00 000362,-0.00000016,0.00000486,0.00000685,-0.00000340,-0.00000033,-0.00 003464,0.00002605,-0.00000535,-0.00006257,0.00008974,0.00021580,-0.002 48862,-0.00057955,0.00290325,0.00458706,-0.01674853,-0.00505338,0.0421 2690,-0.31973058,-0.04627228,0.00000781,-0.00452587,0.00001742,0.00113 220,0.00154158,-0.00123840,-0.00027353,0.00045768,0.00031542,0.0000311 5,-0.00008487,-0.00003451,-0.00005941,-0.00036188,0.00006252,0.0001466 3,0.00075517,-0.00019077,-0.04549069,0.33915230,-0.00029367,0.00043730 ,0.00047305,0.00004476,0.00004056,0.00012364,-0.00000092,-0.00000159,- 0.00003219,0.00000324,0.00000060,0.00000206,-0.00000163,-0.00000255,-0 .00000415,-0.00000238,0.00000071,-0.00000357,-0.00000469,0.00000078,-0 .00000440,-0.00000884,0.00000217,0.00000660,0.00000173,0.00000053,0.00 000063,-0.00000109,0.00000118,-0.00000174,-0.00000040,0.00000055,-0.00 000075,-0.00000142,0.00000153,-0.00000023,0.00000803,-0.00000062,0.000 00360,0.00001929,-0.00002872,-0.00006922,0.00526638,0.00229091,0.00157 236,-0.00284354,0.01786310,0.00650524,0.01883688,-0.04649707,-0.058004 75,0.00287096,-0.02297317,0.00036108,0.00620317,-0.00057379,0.00009958 ,0.00005898,0.00026250,-0.00097641,-0.00060754,-0.00001737,-0.00039023 ,0.00019656,-0.00110875,-0.00010399,-0.00259586,0.00045626,-0.00100780 ,-0.02448299,0.04992030,0.05286928,-0.00140709,-0.00013982,-0.00173485 ,-0.00010428,0.00059408,0.00029644,-0.00006037,-0.00008083,-0.00006151 ,-0.00005685,0.00001308,0.00001436,0.00001997,0.00001650,0.00000666,0. 00000335,-0.00000769,-0.00001222,-0.00000477,0.00000585,-0.00000865,0. 00000743,0.00000275,-0.00000209,0.00000274,0.00000269,-0.00001031,0.00 000119,0.00000226,0.00000059,0.00000107,-0.00000244,-0.00000091,0.0000 0203,-0.00000050,0.00000108,0.00000323,-0.00001546,-0.00001016,0.00006 501,-0.00099537,0.00020205,0.00066925,0.00058464,0.00316700,-0.1590672 2,0.05248316,0.13482589,-0.00570180,0.00565460,0.01051117,0.00373014,- 0.00259536,0.00425312,-0.00032370,-0.00032233,-0.00069037,0.00438607,0 .00073912,0.00249147,0.00005917,-0.00012716,0.00026708,-0.00067598,0.0 0004751,-0.00052359,-0.00032465,0.00030733,0.00050175,-0.00189545,-0.0 0002492,-0.00269091,0.16090818,0.00050633,0.00059133,-0.00041880,0.001 47919,-0.00199206,0.00010562,-0.00022657,0.00000935,-0.00006044,0.0000 7380,-0.00006717,-0.00010306,-0.00004213,0.00002013,-0.00004921,-0.000 03486,0.00001157,-0.00000765,-0.00004605,0.00000789,0.00000943,-0.0000 5773,0.00004874,0.00007601,0.00000941,-0.00000077,0.00003273,-0.000008 22,0.00000174,-0.00001604,-0.00000735,0.00000465,-0.00000268,-0.000018 25,0.00000749,-0.00000298,-0.00000703,0.00001849,-0.00002144,-0.000765 31,0.00134837,0.00006201,0.02029974,-0.00383947,-0.02250694,0.05218549 ,-0.08556366,-0.05806643,-0.01484010,0.01063537,0.01659093,-0.00208397 ,-0.00251312,0.00240492,-0.00039760,-0.00096614,0.00042892,0.00017656, -0.00584499,-0.00013399,0.00104206,-0.00025876,-0.00116773,0.00003856, 0.00014943,-0.00005509,-0.00071940,0.00030141,0.00081859,0.00038643,0. 00103259,-0.00047018,-0.05647989,0.08658388,-0.00099294,0.00093780,-0. 00195337,-0.00026671,0.00125441,0.00005163,0.00006312,-0.00015352,0.00 011235,-0.00006461,0.00001684,-0.00000191,0.00000685,0.00001510,0.0000 3283,0.00000575,-0.00000563,0.00000014,0.00001711,-0.00000074,0.000001 34,0.00000069,-0.00001266,-0.00003634,0.00000156,0.00000396,-0.0000022 2,0.00000133,-0.00000023,0.00000313,0.00000198,-0.00000159,0.00000248, 0.00000201,-0.00000220,-0.00000107,-0.00002944,0.00001091,-0.00002424, 0.00035829,0.00008342,-0.00067569,0.00319520,-0.00167413,-0.00004514,0 .13505573,-0.05843384,-0.18743837,0.01060222,-0.00630841,-0.00815482,0 .00420326,0.00297017,0.00272364,-0.00066555,0.00027018,-0.00016960,0.0 0253975,-0.00064590,0.00365070,0.00022911,0.00012003,0.00000895,-0.000 51850,-0.00004424,-0.00054553,0.00050642,-0.00033600,-0.00043311,-0.00 268291,0.00001780,-0.00126689,-0.15083752,0.06238320,0.19380483,-0.099 13742,0.01853012,0.02215854,0.00184684,0.00147302,0.00293712,-0.000420 98,-0.00061740,0.00138853,-0.00412678,-0.00104792,0.00044215,0.0005579 0,-0.00065313,-0.00072617,-0.00003260,0.00030510,-0.00032664,-0.000232 70,0.00011914,-0.00014803,0.00053558,-0.00037133,0.00045687,0.00002481 ,-0.00000499,-0.00012941,0.00003329,-0.00002208,-0.00001241,0.00000382 ,0.00005468,-0.00015472,-0.00006880,-0.00005681,0.00003902,-0.00056964 ,-0.00017500,-0.00298851,0.00194463,-0.00051793,0.00161484,0.00783618, -0.02190081,-0.00657306,-0.00199270,-0.00124575,0.00297485,0.00023609, -0.00134004,0.00016845,0.00014159,-0.00038684,-0.00013127,0.00070551,- 0.00069581,-0.00081365,-0.00110921,0.00022677,0.00157616,-0.00058303,- 0.00236467,0.00049665,0.00002256,0.00013189,-0.00004189,-0.00005005,-0 .00010432,-0.00001669,-0.00021778,-0.00024665,0.00010809,-0.00004670,- 0.00011543,-0.00019120,0.34441795,0.05277034,-0.18594596,-0.04152887,0 .00575143,-0.02247642,-0.00175797,0.00041349,0.00248007,-0.00240579,-0 .00071951,0.00004269,-0.00003199,-0.00033471,0.00003505,-0.00073804,-0 .00027575,0.00018244,0.00008471,-0.00005229,-0.00020521,-0.00011348,-0 .00077398,0.00102266,0.00006998,0.00012811,-0.00007799,0.00021062,-0.0 0013264,-0.00006986,-0.00013446,-0.00004218,0.00002766,-0.00004097,-0. 00011015,0.00002992,-0.00000894,-0.00034796,-0.00026390,-0.00037737,0. 00237957,-0.00118721,-0.00995868,0.00693264,-0.03798574,-0.00784724,-0 .00496466,-0.00225009,0.00533655,0.00135066,-0.00150135,-0.00143998,-0 .00058022,0.00009098,0.00063124,0.00002723,-0.00090172,-0.00008999,0.0 0087312,-0.00001097,-0.00089776,-0.00051791,-0.00092017,0.00048875,-0. 00016310,-0.00003841,0.00018759,-0.00012082,-0.00010932,0.00014322,-0. 00030393,-0.00059832,0.00038720,0.00016046,0.00054981,-0.00026750,0.15 393117,0.50058484,0.02408629,-0.02756032,-0.07664268,0.01509012,-0.036 43954,0.00385161,-0.00135782,0.00349024,-0.00084219,-0.00186980,-0.001 25698,-0.00132383,0.00016343,-0.00096247,0.00012802,0.00023513,0.00019 892,-0.00080244,-0.00119912,0.00015628,-0.00007688,0.00041380,0.000143 67,0.00180377,0.00012626,-0.00003314,0.00014229,-0.00004881,-0.0000558 8,-0.00009633,-0.00002020,0.00010879,-0.00008158,-0.00012657,0.0000364 0,0.00002022,-0.00076876,0.00018175,-0.00148377,0.00297446,0.00003091, -0.01314510,-0.00543159,0.01874984,0.00929656,0.00226365,0.00090938,-0 .00184024,0.00004734,0.00111533,-0.00003956,-0.00014623,0.00035983,0.0 0015397,-0.00063230,0.00071935,0.00105528,0.00199750,-0.00065351,-0.00 144526,0.00042650,0.00269310,-0.00101984,-0.00008075,-0.00016048,0.000 04659,-0.00003456,0.00010212,-0.00004651,0.00005581,0.00016301,-0.0001 5508,-0.00004148,0.00010109,-0.00000742,-0.17926435,-0.06061971,0.1641 0053,0.00681102,0.01619562,-0.00474265,0.00042108,0.00024818,-0.001127 93,0.00002214,0.00001547,0.00017240,-0.00042519,0.00000272,0.00021655, 0.00001501,0.00003892,-0.00019992,-0.00005676,0.00002186,0.00009370,0. 00012998,-0.00006463,0.00003804,0.00009346,-0.00000660,-0.00024199,-0. 00001580,0.00000865,-0.00000981,0.00001748,-0.00000390,0.00002311,0.00 000998,-0.00000134,-0.00000541,0.00001294,-0.00002163,0.00000563,0.000 19352,-0.00002744,0.00002432,-0.00070312,0.00015454,0.00088125,-0.0004 9502,0.00273789,0.00121164,0.00080018,0.00065268,-0.00044383,-0.000171 93,0.00016791,0.00010127,0.00000803,-0.00008194,-0.00003897,0.00024575 ,-0.00012690,-0.00012575,-0.00027954,0.00020526,0.00041197,0.00007027, -0.00030541,-0.00038300,0.00003042,0.00001927,-0.00000321,0.00000482,- 0.00002111,-0.00002371,0.00000377,0.00007667,-0.00007437,0.00002280,-0 .00005654,0.00002880,-0.24627963,-0.22583644,0.14191969,0.23839992,-0. 02549785,-0.02925303,0.01446967,-0.00114910,0.00019071,-0.00196018,-0. 00004061,-0.00026270,0.00030884,0.00004988,0.00020258,-0.00002989,-0.0 0002429,-0.00000268,0.00017862,0.00005064,-0.00004936,0.00007934,0.000 11999,-0.00005716,0.00005955,0.00010787,-0.00004366,-0.00023312,-0.000 02153,0.00002312,-0.00001801,0.00002254,-0.00000023,0.00003846,0.00002 173,0.00000333,0.00002818,0.00004325,-0.00000849,-0.00000078,-0.000343 93,-0.00004969,-0.00006989,-0.00005776,0.00000790,0.00134836,0.0029947 0,-0.00541438,-0.00316635,-0.00094388,-0.00046943,0.00109640,0.0001828 6,-0.00035419,-0.00018835,0.00009593,0.00010021,-0.00007615,-0.0000838 3,0.00010009,0.00003009,0.00067477,0.00055913,-0.00084966,-0.00022629, 0.00008593,0.00034297,0.00002425,0.00002995,-0.00004318,-0.00000313,0. 00004206,0.00000353,-0.00006495,-0.00005159,0.00006878,-0.00000754,-0. 00001848,-0.00002379,-0.18096737,-0.22658247,0.09855480,0.20462077,0.2 5882800,-0.00781929,-0.01312704,0.00129756,-0.00104128,-0.00271720,0.0 0037282,0.00016179,0.00017715,-0.00008197,-0.00051196,0.00005114,0.000 18471,0.00001030,0.00000349,-0.00010581,-0.00002857,0.00002419,0.00007 212,0.00012632,-0.00008859,-0.00000732,-0.00002195,0.00005006,-0.00027 095,-0.00000648,0.00000497,-0.00000395,0.00000423,-0.00001263,0.000016 78,0.00001130,0.00000414,-0.00000244,0.00001492,-0.00002177,0.00000323 ,0.00009984,-0.00006506,-0.00009270,0.00032791,0.00029455,-0.00017176, 0.00066694,-0.00042816,-0.00089313,0.00006791,-0.00025284,0.00050660,0 .00011216,0.00002291,-0.00010000,0.00000570,0.00015973,-0.00003062,-0. 00015029,0.00016725,0.00025926,0.00050085,0.00021899,-0.00049157,-0.00 044738,0.00032434,0.00030747,0.00003410,-0.00000193,0.00000056,-0.0000 1120,0.00004486,0.00000333,-0.00005855,-0.00000709,-0.00003691,0.00001 167,0.00006103,0.00000846,0.14463502,0.12677420,-0.08484985,-0.1374289 5,-0.11099979,0.08383181,-0.28895815,0.02364056,-0.04958668,-0.0092916 0,0.00174741,-0.00172072,0.00064362,-0.00001685,-0.00113970,0.00016032 ,-0.00013045,0.00014952,0.00000656,-0.00004859,0.00000194,0.00002961,0 .00000729,-0.00006257,-0.00001190,-0.00001251,-0.00014817,-0.00027476, 0.00015569,0.00017610,0.00003892,-0.00002379,-0.00005069,-0.00004197,- 0.00000009,-0.00002992,-0.00000547,0.00000773,-0.00001094,-0.00001665, 0.00000894,-0.00000102,0.00019579,-0.00002606,0.00006693,0.00323032,-0 .00018879,0.00269382,-0.01578654,-0.00312414,0.00064964,0.00114748,0.0 0162521,0.00055421,-0.00011108,-0.00044996,0.00115776,0.00015810,-0.00 034470,-0.00035387,0.00035784,0.00014669,0.00053215,-0.00012734,-0.001 33767,-0.00028854,-0.00015701,0.00010274,-0.00028331,-0.00004728,-0.00 006262,0.00010673,-0.00009454,-0.00003920,-0.00009368,-0.00003766,-0.0 0005200,-0.00000781,-0.00021277,-0.00029113,-0.00056979,-0.00343872,0. 01055804,0.00122237,0.00111441,0.00042286,0.00073491,0.31153046,0.0185 1126,-0.04777236,0.00428704,-0.00232201,0.00369051,-0.00035851,0.00041 845,-0.00005890,-0.00044409,0.00016103,0.00005697,-0.00007904,-0.00001 008,0.00006499,0.00001147,-0.00001713,-0.00003107,0.00001500,0.0000092 0,-0.00001066,-0.00004274,-0.00023738,0.00003938,-0.00010800,-0.000015 55,0.00001902,0.00001228,-0.00000988,0.00001731,-0.00000881,-0.0000036 0,-0.00000349,0.00000546,-0.00000367,0.00000244,-0.00000238,-0.0000866 7,-0.00014636,0.00006235,-0.00080589,-0.00052499,-0.00077778,-0.021950 97,0.00210036,-0.00053836,-0.00052979,-0.00021815,0.00103613,0.0005615 3,0.00060808,-0.00037846,-0.00072875,0.00021115,0.00056681,0.00052740, -0.00065400,0.00118961,-0.00030972,-0.00167922,-0.00053062,-0.00044632 ,0.00003770,-0.00019314,-0.00003695,-0.00008889,0.00018114,-0.00003309 ,-0.00001809,-0.00001743,-0.00000198,-0.00004055,-0.00006118,0.0001852 7,-0.00025763,-0.00017346,0.03806238,-0.02392101,-0.00007276,0.0013874 7,0.00244453,-0.00066090,-0.03227459,0.06613291,-0.04514973,0.00320481 ,-0.05311985,-0.03588783,0.00162931,-0.01532217,0.00220743,-0.00130263 ,-0.00484099,0.00051589,-0.00009494,0.00020925,-0.00008219,0.00000283, 0.00002990,-0.00000992,0.00001415,-0.00001039,0.00016651,-0.00004149,- 0.00050175,-0.00144769,0.00088257,-0.00033482,0.00004701,-0.00002349,- 0.00002150,-0.00014980,0.00000484,-0.00011465,-0.00002598,0.00001322,- 0.00000636,-0.00004921,0.00002120,-0.00001122,-0.00002246,-0.00005596, -0.00000520,0.00111017,0.00177638,0.00369797,0.02031194,0.00147548,0.0 0229921,-0.00003921,-0.00085641,0.00044619,-0.00037677,-0.00015618,-0. 00067372,0.00018531,0.00013278,-0.00009416,-0.00057708,0.00013125,-0.0 0080694,0.00019848,0.00118012,-0.00008267,0.00029620,-0.00012524,0.000 37688,0.00007071,0.00005451,-0.00010346,0.00008465,0.00002360,0.000070 42,0.00000521,0.00002454,0.00004120,0.00007421,0.00000818,0.00035524,0 .01252170,-0.00605534,0.00329974,-0.00027889,0.00105154,0.00027428,0.0 4630137,-0.00291963,0.06494957\\-0.00000632,-0.00002668,0.00000449,-0. 00000143,0.00000514,-0.00000368,0.00000162,-0.00000049,-0.00000521,-0. 00000132,-0.00000052,0.00000096,0.00000017,0.00000061,0.00000328,-0.00 000125,-0.00000049,0.00000173,-0.00000240,0.00000070,-0.00000103,-0.00 000070,0.00000120,0.00000075,-0.00000213,0.00000025,0.00000061,-0.0000 0345,0.00000053,0.00000043,-0.00000140,0.00000067,0.00000093,-0.000000 49,0.00000091,0.00000086,0.00000185,0.00000177,0.00000146,0.00000111,- 0.00000058,0.00000129,0.00000765,0.00000349,-0.00000829,0.00000196,0.0 0000639,0.00000121,-0.00000328,-0.00000436,0.00000519,0.00000382,-0.00 000465,-0.00000421,0.00000352,0.00000673,-0.00000242,-0.00000263,-0.00 000239,0.00000702,0.00000181,-0.00000026,-0.00000100,0.00000141,-0.000 00036,0.00000088,0.00000144,0.00000100,0.00000160,0.00000012,0.0000000 9,-0.00000107,-0.00000174,-0.00000218,0.00000029,0.00000027,0.00001281 ,-0.00000218,0.00000070,-0.00000123,-0.00000052,0.00000111,0.00000191, -0.00000339\\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 10 hours 4 minutes 35.5 seconds. Elapsed time: 0 days 0 hours 50 minutes 26.8 seconds. File lengths (MBytes): RWF= 662 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:59:24 2021.