Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198941/Gau-1546534.inp" -scrdir="/scratch/webmo-1704971/198941/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1546535. 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 22-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------------------------------------- C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci ------------------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 O 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 O 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39434 B2 1.39006 B3 1.3904 B4 1.39998 B5 1.38518 B6 1.08216 B7 1.49623 B8 1.49375 B9 1.33637 B10 1.49375 B11 1.49623 B12 1.40143 B13 1.38518 B14 1.39434 B15 1.39006 B16 1.3904 B17 1.08118 B18 1.08333 B19 1.08365 B20 1.08353 B21 1.08216 B22 1.2214 B23 1.08418 B24 1.08418 B25 1.2214 B26 1.08118 B27 1.08333 B28 1.08365 B29 1.08353 A1 119.91716 A2 120.11598 A3 120.44872 A4 120.02666 A5 121.09677 A6 117.67422 A7 119.27001 A8 120.87048 A9 120.87048 A10 119.27001 A11 117.67422 A12 120.64976 A13 120.02666 A14 119.91716 A15 120.11598 A16 118.62988 A17 120.15342 A18 120.07282 A19 119.93286 A20 118.25347 A21 120.20893 A22 118.39701 A23 120.73249 A24 120.52105 A25 120.92125 A26 119.7305 A27 120.07282 A28 120.04037 D1 -0.00393 D2 -0.09216 D3 0.00289 D4 -179.88718 D5 -179.78153 D6 -177.75111 D7 -176.91307 D8 180. D9 176.91307 D10 177.75111 D11 179.78153 D12 -0.09435 D13 -0.00289 D14 0.00393 D15 -179.76994 D16 -179.87828 D17 179.9992 D18 179.78313 D19 -179.79467 D20 -3.12449 D21 0.04305 D22 3.13099 D23 2.21121 D24 -179.67296 D25 -179.97487 D26 -179.9992 D27 179.88024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 estimate D2E/DX2 ! ! R2 R(1,6) 1.3852 estimate D2E/DX2 ! ! R3 R(1,30) 1.0835 estimate D2E/DX2 ! ! R4 R(2,3) 1.3901 estimate D2E/DX2 ! ! R5 R(2,29) 1.0836 estimate D2E/DX2 ! ! R6 R(3,4) 1.3904 estimate D2E/DX2 ! ! R7 R(3,28) 1.0833 estimate D2E/DX2 ! ! R8 R(4,5) 1.4 estimate D2E/DX2 ! ! R9 R(4,27) 1.0812 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,8) 1.4962 estimate D2E/DX2 ! ! R12 R(6,7) 1.0822 estimate D2E/DX2 ! ! R13 R(8,9) 1.4938 estimate D2E/DX2 ! ! R14 R(8,26) 1.2214 estimate D2E/DX2 ! ! R15 R(9,10) 1.3364 estimate D2E/DX2 ! ! R16 R(9,25) 1.0842 estimate D2E/DX2 ! ! R17 R(10,11) 1.4938 estimate D2E/DX2 ! ! R18 R(10,24) 1.0842 estimate D2E/DX2 ! ! R19 R(11,12) 1.4962 estimate D2E/DX2 ! ! R20 R(11,23) 1.2214 estimate D2E/DX2 ! ! R21 R(12,13) 1.4014 estimate D2E/DX2 ! ! R22 R(12,17) 1.4 estimate D2E/DX2 ! ! R23 R(13,14) 1.3852 estimate D2E/DX2 ! ! R24 R(13,22) 1.0822 estimate D2E/DX2 ! ! R25 R(14,15) 1.3943 estimate D2E/DX2 ! ! R26 R(14,21) 1.0835 estimate D2E/DX2 ! ! R27 R(15,16) 1.3901 estimate D2E/DX2 ! ! R28 R(15,20) 1.0836 estimate D2E/DX2 ! ! R29 R(16,17) 1.3904 estimate D2E/DX2 ! ! R30 R(16,19) 1.0833 estimate D2E/DX2 ! ! R31 R(17,18) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0267 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.0404 estimate D2E/DX2 ! ! A3 A(6,1,30) 119.9329 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9172 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.0728 estimate D2E/DX2 ! ! A6 A(3,2,29) 120.01 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.116 estimate D2E/DX2 ! ! A8 A(2,3,28) 120.1534 estimate D2E/DX2 ! ! A9 A(4,3,28) 119.7305 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4487 estimate D2E/DX2 ! ! A11 A(3,4,27) 118.6299 estimate D2E/DX2 ! ! A12 A(5,4,27) 120.9213 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.8414 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.483 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.6742 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6498 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.0968 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.2535 estimate D2E/DX2 ! ! A19 A(5,8,9) 119.27 estimate D2E/DX2 ! ! A20 A(5,8,26) 120.521 estimate D2E/DX2 ! ! A21 A(9,8,26) 120.2089 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.8705 estimate D2E/DX2 ! ! A23 A(8,9,25) 120.7325 estimate D2E/DX2 ! ! A24 A(10,9,25) 118.397 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.8705 estimate D2E/DX2 ! ! A26 A(9,10,24) 118.397 estimate D2E/DX2 ! ! A27 A(11,10,24) 120.7325 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.27 estimate D2E/DX2 ! ! A29 A(10,11,23) 120.2089 estimate D2E/DX2 ! ! A30 A(12,11,23) 120.521 estimate D2E/DX2 ! ! A31 A(11,12,13) 117.6742 estimate D2E/DX2 ! ! A32 A(11,12,17) 123.483 estimate D2E/DX2 ! ! A33 A(13,12,17) 118.8414 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.6498 estimate D2E/DX2 ! ! A35 A(12,13,22) 118.2535 estimate D2E/DX2 ! ! A36 A(14,13,22) 121.0968 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.0267 estimate D2E/DX2 ! ! A38 A(13,14,21) 119.9329 estimate D2E/DX2 ! ! A39 A(15,14,21) 120.0404 estimate D2E/DX2 ! ! A40 A(14,15,16) 119.9172 estimate D2E/DX2 ! ! A41 A(14,15,20) 120.0728 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.01 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.116 estimate D2E/DX2 ! ! A44 A(15,16,19) 120.1534 estimate D2E/DX2 ! ! A45 A(17,16,19) 119.7305 estimate D2E/DX2 ! ! A46 A(12,17,16) 120.4487 estimate D2E/DX2 ! ! A47 A(12,17,18) 120.9213 estimate D2E/DX2 ! ! A48 A(16,17,18) 118.6299 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0029 estimate D2E/DX2 ! ! D2 D(6,1,2,29) -179.9992 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 179.8802 estimate D2E/DX2 ! ! D4 D(30,1,2,29) -0.1219 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0943 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.8872 estimate D2E/DX2 ! ! D7 D(30,1,6,5) -179.7831 estimate D2E/DX2 ! ! D8 D(30,1,6,7) 0.2353 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 179.8783 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 179.9982 estimate D2E/DX2 ! ! D12 D(29,2,3,28) -0.1196 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0922 estimate D2E/DX2 ! ! D14 D(2,3,4,27) 179.7699 estimate D2E/DX2 ! ! D15 D(28,3,4,5) -179.9749 estimate D2E/DX2 ! ! D16 D(28,3,4,27) -0.1128 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.186 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 179.755 estimate D2E/DX2 ! ! D19 D(27,4,5,6) -179.673 estimate D2E/DX2 ! ! D20 D(27,4,5,8) -0.1039 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.1874 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 179.7947 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -179.7815 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.2005 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 2.6751 estimate D2E/DX2 ! ! D26 D(4,5,8,26) -177.3626 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -177.7511 estimate D2E/DX2 ! ! D28 D(6,5,8,26) 2.2112 estimate D2E/DX2 ! ! D29 D(5,8,9,10) -176.9131 estimate D2E/DX2 ! ! D30 D(5,8,9,25) 3.131 estimate D2E/DX2 ! ! D31 D(26,8,9,10) 3.1245 estimate D2E/DX2 ! ! D32 D(26,8,9,25) -176.8315 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D34 D(8,9,10,24) 0.043 estimate D2E/DX2 ! ! D35 D(25,9,10,11) -0.043 estimate D2E/DX2 ! ! D36 D(25,9,10,24) -180.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 176.9131 estimate D2E/DX2 ! ! D38 D(9,10,11,23) -3.1245 estimate D2E/DX2 ! ! D39 D(24,10,11,12) -3.131 estimate D2E/DX2 ! ! D40 D(24,10,11,23) 176.8315 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 177.7511 estimate D2E/DX2 ! ! D42 D(10,11,12,17) -2.6751 estimate D2E/DX2 ! ! D43 D(23,11,12,13) -2.2112 estimate D2E/DX2 ! ! D44 D(23,11,12,17) 177.3626 estimate D2E/DX2 ! ! D45 D(11,12,13,14) 179.7815 estimate D2E/DX2 ! ! D46 D(11,12,13,22) -0.2005 estimate D2E/DX2 ! ! D47 D(17,12,13,14) 0.1874 estimate D2E/DX2 ! ! D48 D(17,12,13,22) -179.7947 estimate D2E/DX2 ! ! D49 D(11,12,17,16) -179.755 estimate D2E/DX2 ! ! D50 D(11,12,17,18) 0.1039 estimate D2E/DX2 ! ! D51 D(13,12,17,16) -0.186 estimate D2E/DX2 ! ! D52 D(13,12,17,18) 179.673 estimate D2E/DX2 ! ! D53 D(12,13,14,15) -0.0943 estimate D2E/DX2 ! ! D54 D(12,13,14,21) 179.7831 estimate D2E/DX2 ! ! D55 D(22,13,14,15) 179.8872 estimate D2E/DX2 ! ! D56 D(22,13,14,21) -0.2353 estimate D2E/DX2 ! ! D57 D(13,14,15,16) -0.0029 estimate D2E/DX2 ! ! D58 D(13,14,15,20) 179.9992 estimate D2E/DX2 ! ! D59 D(21,14,15,16) -179.8802 estimate D2E/DX2 ! ! D60 D(21,14,15,20) 0.1219 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0039 estimate D2E/DX2 ! ! D62 D(14,15,16,19) -179.8783 estimate D2E/DX2 ! ! D63 D(20,15,16,17) -179.9982 estimate D2E/DX2 ! ! D64 D(20,15,16,19) 0.1196 estimate D2E/DX2 ! ! D65 D(15,16,17,12) 0.0922 estimate D2E/DX2 ! ! D66 D(15,16,17,18) -179.7699 estimate D2E/DX2 ! ! D67 D(19,16,17,12) 179.9749 estimate D2E/DX2 ! ! D68 D(19,16,17,18) 0.1128 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= 157 maximum allowed number of steps= 180. 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 1.394338 3 6 0 1.204835 0.000000 2.087629 4 6 0 2.409362 -0.000082 1.393123 5 6 0 2.421137 -0.002107 -0.006810 6 6 0 1.199277 -0.000060 -0.693147 7 1 0 1.219488 0.001763 -1.775112 8 6 0 3.675950 0.003010 -0.821749 9 6 0 4.997677 -0.050107 -0.127833 10 6 0 6.138783 0.014542 -0.820347 11 6 0 7.460510 -0.038574 -0.126431 12 6 0 8.715323 -0.033457 -0.941369 13 6 0 9.937184 -0.035504 -0.255033 14 6 0 11.136460 -0.035565 -0.948180 15 6 0 11.136460 -0.035565 -2.342518 16 6 0 9.931625 -0.035565 -3.035809 17 6 0 8.727098 -0.035482 -2.341303 18 1 0 7.804290 -0.039295 -2.904655 19 1 0 9.927157 -0.037555 -4.119130 20 1 0 12.074235 -0.035599 -2.885533 21 1 0 12.074439 -0.033604 -0.405755 22 1 0 9.916972 -0.037328 0.826933 23 8 0 7.512998 -0.084911 1.092956 24 1 0 6.082700 0.107291 -1.899098 25 1 0 5.053760 -0.142856 0.950918 26 8 0 3.623462 0.049346 -2.041136 27 1 0 3.332171 0.003730 1.956475 28 1 0 1.209303 0.001990 3.170950 29 1 0 -0.937775 0.000034 1.937353 30 1 0 -0.937978 -0.001961 -0.542425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394338 0.000000 3 C 2.410357 1.390065 0.000000 4 C 2.783131 2.409363 1.390405 0.000000 5 C 2.421148 2.797343 2.421997 1.399985 0.000000 6 C 1.385178 2.407459 2.780781 2.411811 1.401430 7 H 2.153643 3.395964 3.862770 3.384305 2.137959 8 C 3.766682 4.292279 3.817185 2.551453 1.496231 9 C 4.999563 5.224586 4.392771 3.002530 2.579828 10 C 6.193370 6.526078 5.727161 4.336847 3.805655 11 C 7.461681 7.614029 6.636039 5.274905 5.040924 12 C 8.766080 9.022943 8.098357 6.724292 6.363267 13 C 9.940519 10.073197 9.041197 7.706216 7.520218 14 C 11.176809 11.380220 10.385306 9.035773 8.766080 15 C 11.380220 11.746748 10.874955 9.493077 9.022943 16 C 10.385306 10.874955 10.119671 8.729326 8.098357 17 C 9.035773 9.493077 8.729326 7.339003 6.724292 18 H 8.327395 8.910096 8.275098 6.897657 6.113691 19 H 10.747888 11.355535 10.705334 9.322209 8.558783 20 H 12.414295 12.810375 11.953136 10.569670 10.073255 21 H 12.081301 12.207929 11.151967 9.831113 9.661593 22 H 9.951460 9.933261 8.802959 7.529022 7.542143 23 O 7.592556 7.519520 6.386667 5.113159 5.209932 24 H 6.373172 6.917909 6.300719 4.933929 4.123077 25 H 5.144429 5.075187 4.015812 2.684915 2.804953 26 O 4.159104 4.993435 4.785278 3.642886 2.363623 27 H 3.864087 3.379256 2.131378 1.081182 2.164372 28 H 3.393721 2.149132 1.083332 2.144951 3.400988 29 H 2.152384 1.083645 2.147873 3.391093 3.880987 30 H 1.083528 2.151943 3.392467 3.866658 3.401550 6 7 8 9 10 6 C 0.000000 7 H 1.082156 0.000000 8 C 2.480012 2.634978 0.000000 9 C 3.840564 4.122006 1.493755 0.000000 10 C 4.941165 5.011108 2.462860 1.336367 0.000000 11 C 6.286946 6.455241 3.848128 2.462860 1.493755 12 C 7.520218 7.542143 5.040924 3.805655 2.579828 13 C 8.748955 8.849308 6.286946 4.941165 3.840564 14 C 9.940519 9.951460 7.461681 6.193370 4.999563 15 C 10.073197 9.933261 7.614029 6.526078 5.224586 16 C 9.041197 8.802959 6.636039 5.727161 4.392771 17 C 7.706216 7.529022 5.274905 4.336847 3.002530 18 H 6.965523 6.681105 4.624227 3.948155 2.668549 19 H 9.376282 9.017731 7.067670 6.342742 5.023591 20 H 11.093806 10.911460 8.648230 7.594918 6.284672 21 H 10.879010 10.941040 8.408864 7.082236 5.950312 22 H 8.849308 9.078458 6.455241 5.011108 4.122006 23 O 6.562046 6.916762 4.289145 2.796136 2.357771 24 H 5.031269 4.865937 2.638939 2.083129 1.084182 25 H 4.192897 4.706783 2.249885 1.084182 2.083129 26 O 2.774201 2.419116 1.221395 2.357771 2.796136 27 H 3.401433 4.288144 2.799413 2.668549 3.948155 28 H 3.864110 4.946073 4.693186 5.023591 6.342742 29 H 3.389176 4.293738 5.375789 6.284672 7.594918 30 H 2.142564 2.484792 4.622379 5.950312 7.082236 11 12 13 14 15 11 C 0.000000 12 C 1.496231 0.000000 13 C 2.480012 1.401430 0.000000 14 C 3.766682 2.421148 1.385178 0.000000 15 C 4.292279 2.797343 2.407459 1.394338 0.000000 16 C 3.817185 2.421997 2.780781 2.410357 1.390065 17 C 2.551453 1.399985 2.411811 2.783131 2.409363 18 H 2.799413 2.164372 3.401433 3.864087 3.379256 19 H 4.693186 3.400988 3.864110 3.393721 2.149132 20 H 5.375789 3.880987 3.389176 2.152384 1.083645 21 H 4.622379 3.401550 2.142564 1.083528 2.151943 22 H 2.634978 2.137959 1.082156 2.153643 3.395964 23 O 1.221395 2.363623 2.774201 4.159104 4.993435 24 H 2.249885 2.804953 4.192897 5.144429 5.075187 25 H 2.638939 4.123077 5.031269 6.373172 6.917909 26 O 4.289145 5.209932 6.562046 7.592556 7.519520 27 H 4.624227 6.113691 6.965523 8.327395 8.910096 28 H 7.067670 8.558783 9.376282 10.747888 11.355535 29 H 8.648230 10.073255 11.093806 12.414295 12.810375 30 H 8.408864 9.661593 10.879010 12.081301 12.207929 16 17 18 19 20 16 C 0.000000 17 C 1.390405 0.000000 18 H 2.131378 1.081182 0.000000 19 H 1.083332 2.144951 2.445714 0.000000 20 H 2.147873 3.391093 4.269990 2.476229 0.000000 21 H 3.392467 3.866658 4.947596 4.289520 2.479778 22 H 3.862770 3.384305 4.288144 4.946073 4.293738 23 O 4.785278 3.642886 4.008469 5.744236 6.052742 24 H 4.015812 2.684915 1.999126 4.441776 6.073876 25 H 6.300719 4.933929 4.737254 7.033240 8.001057 26 O 6.386667 5.113159 4.269993 6.637935 8.493279 27 H 8.275098 6.897657 6.605474 8.967080 9.993512 28 H 10.705334 9.322209 8.967080 11.364322 12.439017 29 H 11.953136 10.569670 9.993512 12.439017 13.877099 30 H 11.151967 9.831113 9.055870 11.438761 13.221535 21 22 23 24 25 21 H 0.000000 22 H 2.484792 0.000000 23 O 4.801615 2.419116 0.000000 24 H 6.176638 4.706783 3.321909 0.000000 25 H 7.151393 4.865937 2.464018 3.040375 0.000000 26 O 8.608156 6.916762 4.996904 2.464018 3.321909 27 H 9.055870 6.681105 4.269993 4.737254 1.999126 28 H 11.438761 9.017731 6.637935 7.033240 4.441776 29 H 13.221535 10.911460 8.493279 8.001057 6.073876 30 H 13.013173 10.941040 8.608156 7.151393 6.176638 26 27 28 29 30 26 O 0.000000 27 H 4.008469 0.000000 28 H 5.744236 2.445714 0.000000 29 H 6.052742 4.269990 2.476229 0.000000 30 H 4.801615 4.947596 4.289520 2.479778 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.568230 0.017782 0.474090 2 6 0 -5.568230 0.017782 1.868428 3 6 0 -4.363395 0.017782 2.561719 4 6 0 -3.158868 0.017700 1.867213 5 6 0 -3.147093 0.015675 0.467279 6 6 0 -4.368953 0.017722 -0.219057 7 1 0 -4.348742 0.019545 -1.301023 8 6 0 -1.892280 0.020792 -0.347659 9 6 0 -0.570553 -0.032324 0.346257 10 6 0 0.570553 0.032324 -0.346257 11 6 0 1.892280 -0.020792 0.347659 12 6 0 3.147093 -0.015675 -0.467279 13 6 0 4.368953 -0.017722 0.219057 14 6 0 5.568230 -0.017782 -0.474090 15 6 0 5.568230 -0.017782 -1.868428 16 6 0 4.363395 -0.017782 -2.561719 17 6 0 3.158868 -0.017700 -1.867213 18 1 0 2.236059 -0.021512 -2.430565 19 1 0 4.358927 -0.019772 -3.645040 20 1 0 6.506005 -0.017817 -2.411443 21 1 0 6.506209 -0.015822 0.068335 22 1 0 4.348742 -0.019545 1.301023 23 8 0 1.944768 -0.067128 1.567046 24 1 0 0.514470 0.125073 -1.425008 25 1 0 -0.514470 -0.125073 1.425008 26 8 0 -1.944768 0.067128 -1.567046 27 1 0 -2.236059 0.021512 2.430565 28 1 0 -4.358927 0.019772 3.645040 29 1 0 -6.506005 0.017817 2.411443 30 1 0 -6.506209 0.015822 -0.068335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5698959 0.1439681 0.1318829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1092.9972516333 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.06D-06 NBF= 279 279 NBsUse= 554 1.00D-06 EigRej= 9.90D-07 NBFU= 277 277 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.583468054 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.11857 -19.11857 -10.27294 -10.27294 -10.20025 Alpha occ. eigenvalues -- -10.19938 -10.19813 -10.19813 -10.19687 -10.19687 Alpha occ. eigenvalues -- -10.19499 -10.19499 -10.19099 -10.19099 -10.18993 Alpha occ. eigenvalues -- -10.18993 -10.18895 -10.18895 -1.05332 -1.05171 Alpha occ. eigenvalues -- -0.87865 -0.87860 -0.81611 -0.78355 -0.77481 Alpha occ. eigenvalues -- -0.76755 -0.76685 -0.69363 -0.65301 -0.63184 Alpha occ. eigenvalues -- -0.62519 -0.61006 -0.57467 -0.55185 -0.54135 Alpha occ. eigenvalues -- -0.52513 -0.49931 -0.48667 -0.47322 -0.46738 Alpha occ. eigenvalues -- -0.46000 -0.45406 -0.44247 -0.44212 -0.43666 Alpha occ. eigenvalues -- -0.43215 -0.43201 -0.42028 -0.39603 -0.38058 Alpha occ. eigenvalues -- -0.37759 -0.37629 -0.37571 -0.36219 -0.35905 Alpha occ. eigenvalues -- -0.29448 -0.27711 -0.27576 -0.27333 -0.27303 Alpha occ. eigenvalues -- -0.27216 -0.27025 Alpha virt. eigenvalues -- -0.11501 -0.06657 -0.03431 -0.02932 -0.02067 Alpha virt. eigenvalues -- -0.00191 0.00033 0.01740 0.01782 0.02378 Alpha virt. eigenvalues -- 0.03128 0.03380 0.04112 0.04243 0.04244 Alpha virt. eigenvalues -- 0.05161 0.05260 0.05480 0.06037 0.06462 Alpha virt. eigenvalues -- 0.07088 0.07243 0.08109 0.08314 0.08525 Alpha virt. eigenvalues -- 0.08614 0.09777 0.10892 0.10952 0.11420 Alpha virt. eigenvalues -- 0.11667 0.12600 0.12802 0.13320 0.13420 Alpha virt. eigenvalues -- 0.13520 0.14362 0.14520 0.14561 0.14773 Alpha virt. eigenvalues -- 0.15059 0.15217 0.15472 0.15524 0.16029 Alpha virt. eigenvalues -- 0.16582 0.17299 0.17639 0.18269 0.18494 Alpha virt. eigenvalues -- 0.18781 0.18849 0.19105 0.19373 0.19453 Alpha virt. eigenvalues -- 0.20019 0.20060 0.21090 0.21288 0.21646 Alpha virt. eigenvalues -- 0.21870 0.22258 0.22317 0.22580 0.22748 Alpha virt. eigenvalues -- 0.22831 0.23508 0.23955 0.24685 0.24899 Alpha virt. eigenvalues -- 0.25009 0.25260 0.25772 0.26578 0.27031 Alpha virt. eigenvalues -- 0.27327 0.27683 0.28756 0.29097 0.29461 Alpha virt. eigenvalues -- 0.30171 0.30415 0.30863 0.31617 0.31628 Alpha virt. eigenvalues -- 0.32101 0.32393 0.33082 0.34188 0.34734 Alpha virt. eigenvalues -- 0.35259 0.36022 0.36361 0.37020 0.37063 Alpha virt. eigenvalues -- 0.38931 0.39085 0.40444 0.41045 0.42142 Alpha virt. eigenvalues -- 0.44844 0.45154 0.45857 0.46793 0.47032 Alpha virt. eigenvalues -- 0.47116 0.47842 0.49602 0.49612 0.50177 Alpha virt. eigenvalues -- 0.50654 0.50798 0.51219 0.51232 0.51815 Alpha virt. eigenvalues -- 0.52090 0.52231 0.52487 0.53090 0.53660 Alpha virt. eigenvalues -- 0.54285 0.54666 0.54868 0.56083 0.56216 Alpha virt. eigenvalues -- 0.57106 0.58274 0.58420 0.58544 0.59111 Alpha virt. eigenvalues -- 0.59133 0.59509 0.60686 0.61384 0.61980 Alpha virt. eigenvalues -- 0.62416 0.63225 0.63290 0.63563 0.63703 Alpha virt. eigenvalues -- 0.64274 0.64780 0.65443 0.66399 0.66693 Alpha virt. eigenvalues -- 0.67145 0.67547 0.68151 0.68834 0.69389 Alpha virt. eigenvalues -- 0.69673 0.70734 0.70831 0.71563 0.72114 Alpha virt. eigenvalues -- 0.72579 0.73398 0.73537 0.74322 0.75308 Alpha virt. eigenvalues -- 0.75582 0.76825 0.76877 0.77233 0.78024 Alpha virt. eigenvalues -- 0.78611 0.79291 0.79645 0.80246 0.81135 Alpha virt. eigenvalues -- 0.81232 0.81552 0.81977 0.82442 0.82776 Alpha virt. eigenvalues -- 0.83049 0.83931 0.84418 0.84760 0.86150 Alpha virt. eigenvalues -- 0.86208 0.87508 0.87990 0.88454 0.89893 Alpha virt. eigenvalues -- 0.89920 0.91382 0.91641 0.92265 0.96608 Alpha virt. eigenvalues -- 0.96804 0.99318 0.99909 1.01366 1.02593 Alpha virt. eigenvalues -- 1.03158 1.03199 1.03630 1.05994 1.07072 Alpha virt. eigenvalues -- 1.09150 1.09172 1.09676 1.10666 1.12345 Alpha virt. eigenvalues -- 1.13401 1.14916 1.15158 1.16323 1.16425 Alpha virt. eigenvalues -- 1.17616 1.17852 1.18157 1.19063 1.19122 Alpha virt. eigenvalues -- 1.20345 1.20399 1.21484 1.22325 1.22636 Alpha virt. eigenvalues -- 1.23494 1.25532 1.26847 1.28051 1.28474 Alpha virt. eigenvalues -- 1.30232 1.30544 1.31323 1.31679 1.32077 Alpha virt. eigenvalues -- 1.32141 1.32773 1.33128 1.33142 1.33991 Alpha virt. eigenvalues -- 1.34799 1.35712 1.36564 1.37840 1.38087 Alpha virt. eigenvalues -- 1.39959 1.44239 1.47308 1.47581 1.48143 Alpha virt. eigenvalues -- 1.48998 1.49746 1.50152 1.51012 1.53850 Alpha virt. eigenvalues -- 1.54595 1.54716 1.57433 1.57459 1.58764 Alpha virt. eigenvalues -- 1.60489 1.60501 1.61371 1.63133 1.64224 Alpha virt. eigenvalues -- 1.64710 1.64747 1.66440 1.69909 1.70593 Alpha virt. eigenvalues -- 1.70644 1.73230 1.74401 1.74985 1.76517 Alpha virt. eigenvalues -- 1.77082 1.77219 1.77578 1.80540 1.81845 Alpha virt. eigenvalues -- 1.82665 1.89008 1.89195 1.92011 1.93529 Alpha virt. eigenvalues -- 1.96491 1.98644 1.98720 1.99572 2.02921 Alpha virt. eigenvalues -- 2.05568 2.09307 2.13115 2.13860 2.15188 Alpha virt. eigenvalues -- 2.19866 2.21846 2.21945 2.22316 2.30429 Alpha virt. eigenvalues -- 2.32235 2.33692 2.33754 2.35559 2.37899 Alpha virt. eigenvalues -- 2.38745 2.50611 2.52410 2.58166 2.58190 Alpha virt. eigenvalues -- 2.59587 2.62784 2.63068 2.63129 2.64547 Alpha virt. eigenvalues -- 2.65008 2.65579 2.65952 2.67132 2.68109 Alpha virt. eigenvalues -- 2.69946 2.72199 2.72925 2.73462 2.74013 Alpha virt. eigenvalues -- 2.74047 2.74845 2.75163 2.76436 2.76701 Alpha virt. eigenvalues -- 2.78481 2.81546 2.82456 2.82544 2.82708 Alpha virt. eigenvalues -- 2.82754 2.83146 2.87300 2.90417 2.90431 Alpha virt. eigenvalues -- 2.91435 2.91680 2.94744 2.95935 2.96510 Alpha virt. eigenvalues -- 2.97172 2.97767 3.01032 3.06289 3.07083 Alpha virt. eigenvalues -- 3.07566 3.09968 3.10027 3.10277 3.11354 Alpha virt. eigenvalues -- 3.11983 3.12491 3.12658 3.13204 3.16648 Alpha virt. eigenvalues -- 3.17200 3.19298 3.20367 3.22276 3.24156 Alpha virt. eigenvalues -- 3.24971 3.27253 3.28104 3.28179 3.28371 Alpha virt. eigenvalues -- 3.28400 3.29133 3.29603 3.30841 3.31786 Alpha virt. eigenvalues -- 3.32124 3.35502 3.36888 3.36972 3.38040 Alpha virt. eigenvalues -- 3.38877 3.40167 3.42475 3.42585 3.43251 Alpha virt. eigenvalues -- 3.44528 3.45027 3.45461 3.45611 3.47368 Alpha virt. eigenvalues -- 3.47882 3.49416 3.50819 3.51163 3.54072 Alpha virt. eigenvalues -- 3.55067 3.55207 3.56429 3.56477 3.56648 Alpha virt. eigenvalues -- 3.58292 3.58630 3.59063 3.60159 3.60837 Alpha virt. eigenvalues -- 3.61786 3.62538 3.62856 3.63159 3.63160 Alpha virt. eigenvalues -- 3.64150 3.66751 3.68351 3.69120 3.69900 Alpha virt. eigenvalues -- 3.73268 3.74934 3.74995 3.75660 3.75998 Alpha virt. eigenvalues -- 3.76086 3.76872 3.79152 3.80467 3.81833 Alpha virt. eigenvalues -- 3.82092 3.85949 3.86196 3.88402 3.89083 Alpha virt. eigenvalues -- 3.90436 3.90747 3.92384 3.93466 3.94054 Alpha virt. eigenvalues -- 3.94302 3.96580 3.97225 3.98144 4.03356 Alpha virt. eigenvalues -- 4.06783 4.07299 4.11858 4.12304 4.12795 Alpha virt. eigenvalues -- 4.13843 4.20934 4.26656 4.37257 4.41022 Alpha virt. eigenvalues -- 4.52822 4.52990 4.57772 4.59329 4.63997 Alpha virt. eigenvalues -- 4.65854 4.80075 4.81526 4.81746 4.92141 Alpha virt. eigenvalues -- 5.07124 5.07289 5.09565 5.29002 5.29186 Alpha virt. eigenvalues -- 5.40461 5.50225 6.07085 6.09149 6.80705 Alpha virt. eigenvalues -- 6.81243 6.88819 6.90855 7.03341 7.05228 Alpha virt. eigenvalues -- 7.25769 7.25860 7.31220 7.35490 23.64434 Alpha virt. eigenvalues -- 23.68411 23.86296 23.94141 23.94259 23.99502 Alpha virt. eigenvalues -- 23.99833 24.03428 24.05937 24.10933 24.12651 Alpha virt. eigenvalues -- 24.12999 24.14880 24.15630 24.18523 24.25718 Alpha virt. eigenvalues -- 50.07003 50.07368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.018274 0.660904 0.029335 -0.380589 -0.412291 0.867542 2 C 0.660904 5.256364 0.552763 0.038195 -0.414518 0.137523 3 C 0.029335 0.552763 5.975309 -0.445743 0.064237 0.090411 4 C -0.380589 0.038195 -0.445743 8.249826 -1.156388 -1.686959 5 C -0.412291 -0.414518 0.064237 -1.156388 7.437928 1.772487 6 C 0.867542 0.137523 0.090411 -1.686959 1.772487 8.031226 7 H -0.093569 0.015665 -0.003870 0.026842 -0.018401 0.386461 8 C -0.020167 -0.136317 0.037997 0.658213 1.372061 0.267744 9 C -0.473038 -0.196906 -0.163493 0.749771 -0.981462 -1.624404 10 C -0.312051 -0.084094 -0.063329 0.457757 -1.629106 -1.827009 11 C -0.071809 -0.017020 -0.082218 0.158499 -0.945519 -0.626812 12 C -0.006068 -0.001500 -0.003189 -0.006450 -0.021333 -0.071570 13 C -0.002214 -0.000151 0.000152 0.014443 -0.071570 -0.030722 14 C -0.000154 0.000009 0.000081 0.001244 -0.006068 -0.002214 15 C 0.000009 -0.000004 0.000007 -0.000003 -0.001500 -0.000151 16 C 0.000081 0.000007 -0.001135 -0.004370 -0.003189 0.000152 17 C 0.001244 -0.000003 -0.004370 -0.012178 -0.006450 0.014443 18 H -0.000004 -0.000005 0.000032 0.000118 -0.000900 -0.000300 19 H -0.000000 -0.000000 0.000000 0.000001 -0.000006 -0.000003 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000001 0.000000 0.000018 0.000102 -0.000113 -0.000009 23 O 0.000030 0.000058 -0.002342 0.001967 0.017513 0.000709 24 H 0.000528 0.000224 -0.000187 -0.000648 0.019073 0.010799 25 H 0.001340 0.000390 0.003963 -0.011411 0.062613 0.026556 26 O 0.016831 -0.006729 -0.030174 -0.153531 -0.020296 -0.008756 27 H 0.004237 0.018297 -0.084962 0.449668 -0.055998 0.018559 28 H 0.015044 -0.063831 0.397714 -0.041755 0.023490 0.001970 29 H -0.059996 0.421274 -0.051255 0.007177 0.004223 0.013780 30 H 0.408767 -0.071043 0.015407 -0.003697 0.013373 -0.031313 7 8 9 10 11 12 1 C -0.093569 -0.020167 -0.473038 -0.312051 -0.071809 -0.006068 2 C 0.015665 -0.136317 -0.196906 -0.084094 -0.017020 -0.001500 3 C -0.003870 0.037997 -0.163493 -0.063329 -0.082218 -0.003189 4 C 0.026842 0.658213 0.749771 0.457757 0.158499 -0.006450 5 C -0.018401 1.372061 -0.981462 -1.629106 -0.945519 -0.021333 6 C 0.386461 0.267744 -1.624404 -1.827009 -0.626812 -0.071570 7 H 0.532617 -0.000287 0.018899 0.005848 -0.000209 -0.000113 8 C -0.000287 12.543501 2.030262 -4.821427 -4.813740 -0.945519 9 C 0.018899 2.030262 11.859173 2.980502 -4.821427 -1.629106 10 C 0.005848 -4.821427 2.980502 11.859173 2.030262 -0.981462 11 C -0.000209 -4.813740 -4.821427 2.030262 12.543501 1.372061 12 C -0.000113 -0.945519 -1.629106 -0.981462 1.372061 7.437928 13 C -0.000009 -0.626812 -1.827009 -1.624404 0.267744 1.772487 14 C -0.000001 -0.071809 -0.312051 -0.473038 -0.020167 -0.412291 15 C 0.000000 -0.017020 -0.084094 -0.196906 -0.136317 -0.414518 16 C 0.000018 -0.082218 -0.063329 -0.163493 0.037997 0.064237 17 C 0.000102 0.158499 0.457757 0.749771 0.658213 -1.156388 18 H -0.000000 -0.005087 -0.018417 -0.010974 0.008333 -0.055998 19 H 0.000000 -0.000247 0.000472 0.002890 0.003806 0.023490 20 H 0.000000 0.000016 0.000152 0.000918 0.000371 0.004223 21 H -0.000000 0.000000 0.000013 0.000401 0.005772 0.013373 22 H 0.000000 -0.000209 0.005848 0.018899 -0.000287 -0.018401 23 O 0.000001 0.046857 -0.031925 0.020033 0.274311 -0.020296 24 H -0.000011 0.021306 -0.124458 0.259027 0.024883 0.062613 25 H -0.000024 0.024883 0.259027 -0.124458 0.021306 0.019073 26 O 0.009825 0.274311 0.020033 -0.031925 0.046857 0.017513 27 H -0.000384 0.008333 -0.010974 -0.018417 -0.005087 -0.000900 28 H 0.000094 0.003806 0.002890 0.000472 -0.000247 -0.000006 29 H -0.000322 0.000371 0.000918 0.000152 0.000016 -0.000000 30 H -0.005498 0.005772 0.000401 0.000013 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.002214 -0.000154 0.000009 0.000081 0.001244 -0.000004 2 C -0.000151 0.000009 -0.000004 0.000007 -0.000003 -0.000005 3 C 0.000152 0.000081 0.000007 -0.001135 -0.004370 0.000032 4 C 0.014443 0.001244 -0.000003 -0.004370 -0.012178 0.000118 5 C -0.071570 -0.006068 -0.001500 -0.003189 -0.006450 -0.000900 6 C -0.030722 -0.002214 -0.000151 0.000152 0.014443 -0.000300 7 H -0.000009 -0.000001 0.000000 0.000018 0.000102 -0.000000 8 C -0.626812 -0.071809 -0.017020 -0.082218 0.158499 -0.005087 9 C -1.827009 -0.312051 -0.084094 -0.063329 0.457757 -0.018417 10 C -1.624404 -0.473038 -0.196906 -0.163493 0.749771 -0.010974 11 C 0.267744 -0.020167 -0.136317 0.037997 0.658213 0.008333 12 C 1.772487 -0.412291 -0.414518 0.064237 -1.156388 -0.055998 13 C 8.031226 0.867542 0.137523 0.090411 -1.686959 0.018559 14 C 0.867542 6.018274 0.660904 0.029335 -0.380589 0.004237 15 C 0.137523 0.660904 5.256364 0.552763 0.038195 0.018297 16 C 0.090411 0.029335 0.552763 5.975309 -0.445743 -0.084962 17 C -1.686959 -0.380589 0.038195 -0.445743 8.249826 0.449668 18 H 0.018559 0.004237 0.018297 -0.084962 0.449668 0.583751 19 H 0.001970 0.015044 -0.063831 0.397714 -0.041755 -0.005418 20 H 0.013780 -0.059996 0.421274 -0.051255 0.007177 -0.000417 21 H -0.031313 0.408767 -0.071043 0.015407 -0.003697 0.000113 22 H 0.386461 -0.093569 0.015665 -0.003870 0.026842 -0.000384 23 O -0.008756 0.016831 -0.006729 -0.030174 -0.153531 0.000006 24 H 0.026556 0.001340 0.000390 0.003963 -0.011411 0.002743 25 H 0.010799 0.000528 0.000224 -0.000187 -0.000648 -0.000021 26 O 0.000709 0.000030 0.000058 -0.002342 0.001967 -0.000399 27 H -0.000300 -0.000004 -0.000005 0.000032 0.000118 -0.000000 28 H -0.000003 -0.000000 -0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000001 0.000030 0.000528 2 C -0.000000 -0.000000 0.000000 0.000000 0.000058 0.000224 3 C 0.000000 0.000000 0.000000 0.000018 -0.002342 -0.000187 4 C 0.000001 0.000000 0.000000 0.000102 0.001967 -0.000648 5 C -0.000006 -0.000000 -0.000000 -0.000113 0.017513 0.019073 6 C -0.000003 0.000000 0.000000 -0.000009 0.000709 0.010799 7 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000011 8 C -0.000247 0.000016 0.000000 -0.000209 0.046857 0.021306 9 C 0.000472 0.000152 0.000013 0.005848 -0.031925 -0.124458 10 C 0.002890 0.000918 0.000401 0.018899 0.020033 0.259027 11 C 0.003806 0.000371 0.005772 -0.000287 0.274311 0.024883 12 C 0.023490 0.004223 0.013373 -0.018401 -0.020296 0.062613 13 C 0.001970 0.013780 -0.031313 0.386461 -0.008756 0.026556 14 C 0.015044 -0.059996 0.408767 -0.093569 0.016831 0.001340 15 C -0.063831 0.421274 -0.071043 0.015665 -0.006729 0.000390 16 C 0.397714 -0.051255 0.015407 -0.003870 -0.030174 0.003963 17 C -0.041755 0.007177 -0.003697 0.026842 -0.153531 -0.011411 18 H -0.005418 -0.000417 0.000113 -0.000384 0.000006 0.002743 19 H 0.581693 -0.005596 -0.000385 0.000094 0.000014 -0.000045 20 H -0.005596 0.582536 -0.005632 -0.000322 0.000008 -0.000001 21 H -0.000385 -0.005632 0.582298 -0.005498 0.000159 -0.000001 22 H 0.000094 -0.000322 -0.005498 0.532617 0.009825 -0.000024 23 O 0.000014 0.000008 0.000159 0.009825 8.329369 0.005130 24 H -0.000045 -0.000001 -0.000001 -0.000024 0.005130 0.547735 25 H -0.000000 -0.000000 -0.000000 -0.000011 0.009377 0.009392 26 O 0.000001 0.000000 -0.000000 0.000001 -0.000597 0.009377 27 H 0.000000 0.000000 -0.000000 -0.000000 -0.000399 -0.000021 28 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.001340 0.016831 0.004237 0.015044 -0.059996 0.408767 2 C 0.000390 -0.006729 0.018297 -0.063831 0.421274 -0.071043 3 C 0.003963 -0.030174 -0.084962 0.397714 -0.051255 0.015407 4 C -0.011411 -0.153531 0.449668 -0.041755 0.007177 -0.003697 5 C 0.062613 -0.020296 -0.055998 0.023490 0.004223 0.013373 6 C 0.026556 -0.008756 0.018559 0.001970 0.013780 -0.031313 7 H -0.000024 0.009825 -0.000384 0.000094 -0.000322 -0.005498 8 C 0.024883 0.274311 0.008333 0.003806 0.000371 0.005772 9 C 0.259027 0.020033 -0.010974 0.002890 0.000918 0.000401 10 C -0.124458 -0.031925 -0.018417 0.000472 0.000152 0.000013 11 C 0.021306 0.046857 -0.005087 -0.000247 0.000016 0.000000 12 C 0.019073 0.017513 -0.000900 -0.000006 -0.000000 -0.000000 13 C 0.010799 0.000709 -0.000300 -0.000003 0.000000 0.000000 14 C 0.000528 0.000030 -0.000004 -0.000000 0.000000 -0.000000 15 C 0.000224 0.000058 -0.000005 -0.000000 -0.000000 0.000000 16 C -0.000187 -0.002342 0.000032 0.000000 0.000000 0.000000 17 C -0.000648 0.001967 0.000118 0.000001 0.000000 0.000000 18 H -0.000021 -0.000399 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000011 0.000001 -0.000000 0.000000 0.000000 -0.000000 23 O 0.009377 -0.000597 -0.000399 0.000001 0.000000 -0.000000 24 H 0.009392 0.009377 -0.000021 -0.000000 -0.000000 -0.000000 25 H 0.547735 0.005130 0.002743 -0.000045 -0.000001 -0.000001 26 O 0.005130 8.329369 0.000006 0.000014 0.000008 0.000159 27 H 0.002743 0.000006 0.583751 -0.005418 -0.000417 0.000113 28 H -0.000045 0.000014 -0.005418 0.581693 -0.005596 -0.000385 29 H -0.000001 0.000008 -0.000417 -0.005596 0.582536 -0.005632 30 H -0.000001 0.000159 0.000113 -0.000385 -0.005632 0.582298 Mulliken charges: 1 1 C -0.192215 2 C -0.109551 3 C -0.231160 4 C -0.910105 5 C 0.958111 6 C 0.269859 7 H 0.126325 8 C 0.086928 9 C -0.024026 10 C -0.024026 11 C 0.086928 12 C 0.958111 13 C 0.269859 14 C -0.192215 15 C -0.109551 16 C -0.231160 17 C -0.910105 18 H 0.097432 19 H 0.090097 20 H 0.092763 21 H 0.091267 22 H 0.126325 23 O -0.477452 24 H 0.131727 25 H 0.131727 26 O -0.477452 27 H 0.097432 28 H 0.090097 29 H 0.092763 30 H 0.091267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100948 2 C -0.016789 3 C -0.141063 4 C -0.812673 5 C 0.958111 6 C 0.396184 8 C 0.086928 9 C 0.107702 10 C 0.107702 11 C 0.086928 12 C 0.958111 13 C 0.396184 14 C -0.100948 15 C -0.016789 16 C -0.141063 17 C -0.812673 23 O -0.477452 26 O -0.477452 Electronic spatial extent (au): = 7610.3623 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1131 YY= -109.9568 ZZ= -100.4277 XY= 0.3072 XZ= -15.3627 YZ= 0.2748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3861 YY= -14.4576 ZZ= -4.9285 XY= 0.3072 XZ= -15.3627 YZ= 0.2748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7643.3769 YYYY= -126.7064 ZZZZ= -1302.1207 XXXY= 17.7726 XXXZ= 705.8353 YYYX= 22.3020 YYYZ= -0.0252 ZZZX= 793.9241 ZZZY= 2.0729 XXYY= -1706.3375 XXZZ= -1567.8966 YYZZ= -279.8045 XXYZ= 2.9626 YYXZ= 368.1165 ZZXY= 7.5276 N-N= 1.092997251633D+03 E-N=-3.973039709545D+03 KE= 7.644330533274D+02 Symmetry AG KE= 3.827323667874D+02 Symmetry AU KE= 3.817006865401D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011553 -0.000151116 0.000037806 2 6 0.000079677 -0.000082545 -0.000002567 3 6 -0.000119329 0.000282676 0.000003135 4 6 0.000099417 -0.000312693 -0.000126472 5 6 -0.000046356 0.000282732 0.000044688 6 6 0.000022748 -0.000058963 0.000010190 7 1 0.000010950 -0.000034639 0.000050488 8 6 -0.000032207 0.000007180 -0.000212223 9 6 0.001067599 -0.000013188 0.000177500 10 6 -0.001067599 0.000013188 -0.000177500 11 6 0.000032207 -0.000007180 0.000212223 12 6 0.000046356 -0.000282732 -0.000044688 13 6 -0.000022748 0.000058963 -0.000010190 14 6 0.000011553 0.000151116 -0.000037806 15 6 -0.000079677 0.000082545 0.000002567 16 6 0.000119329 -0.000282676 -0.000003135 17 6 -0.000099417 0.000312693 0.000126472 18 1 0.000042362 -0.000028051 0.000083968 19 1 0.000010925 0.000002836 0.000082477 20 1 0.000002303 0.000026109 0.000006426 21 1 -0.000059759 -0.000106925 -0.000060217 22 1 -0.000010950 0.000034639 -0.000050488 23 8 -0.000084787 0.000017135 -0.000606945 24 1 -0.000020647 -0.000114080 0.001963431 25 1 0.000020647 0.000114080 -0.001963431 26 8 0.000084787 -0.000017135 0.000606945 27 1 -0.000042362 0.000028051 -0.000083968 28 1 -0.000010925 -0.000002836 -0.000082477 29 1 -0.000002303 -0.000026109 -0.000006426 30 1 0.000059759 0.000106925 0.000060217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963431 RMS 0.000360410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962276 RMS 0.000296143 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00816 0.00816 0.00832 0.00832 0.00849 Eigenvalues --- 0.00849 0.01692 0.01692 0.01865 0.01865 Eigenvalues --- 0.02097 0.02097 0.02147 0.02147 0.02174 Eigenvalues --- 0.02174 0.02189 0.02189 0.02200 0.02200 Eigenvalues --- 0.02212 0.02212 0.02218 0.02218 0.02237 Eigenvalues --- 0.02237 0.02931 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23473 0.23473 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.32776 0.32776 Eigenvalues --- 0.33041 0.33041 0.35494 0.35494 0.35557 Eigenvalues --- 0.35557 0.35571 0.35571 0.35595 0.35595 Eigenvalues --- 0.35735 0.35735 0.35852 0.35852 0.42028 Eigenvalues --- 0.42028 0.42510 0.42510 0.45951 0.45951 Eigenvalues --- 0.46256 0.46256 0.47120 0.47120 0.47840 Eigenvalues --- 0.47840 0.58027 0.94768 0.94768 RFO step: Lambda=-4.10858888D-05 EMin= 8.15806022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00493997 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 5.42D-09 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 -0.00009 0.00000 -0.00019 -0.00019 2.63472 R2 2.61761 -0.00002 0.00000 -0.00003 -0.00003 2.61758 R3 2.04757 -0.00008 0.00000 -0.00023 -0.00023 2.04734 R4 2.62684 -0.00013 0.00000 -0.00028 -0.00028 2.62656 R5 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R6 2.62748 0.00002 0.00000 0.00005 0.00005 2.62753 R7 2.04720 -0.00008 0.00000 -0.00023 -0.00023 2.04697 R8 2.64559 -0.00021 0.00000 -0.00046 -0.00046 2.64513 R9 2.04314 -0.00008 0.00000 -0.00022 -0.00022 2.04292 R10 2.64832 -0.00008 0.00000 -0.00018 -0.00018 2.64814 R11 2.82747 -0.00009 0.00000 -0.00026 -0.00026 2.82721 R12 2.04498 -0.00005 0.00000 -0.00014 -0.00014 2.04484 R13 2.82279 -0.00022 0.00000 -0.00067 -0.00067 2.82212 R14 2.30810 -0.00061 0.00000 -0.00064 -0.00064 2.30746 R15 2.52537 -0.00178 0.00000 -0.00307 -0.00307 2.52229 R16 2.04881 -0.00196 0.00000 -0.00553 -0.00553 2.04328 R17 2.82279 -0.00022 0.00000 -0.00067 -0.00067 2.82212 R18 2.04881 -0.00196 0.00000 -0.00553 -0.00553 2.04328 R19 2.82747 -0.00009 0.00000 -0.00026 -0.00026 2.82721 R20 2.30810 -0.00061 0.00000 -0.00064 -0.00064 2.30746 R21 2.64832 -0.00008 0.00000 -0.00018 -0.00018 2.64814 R22 2.64559 -0.00021 0.00000 -0.00046 -0.00046 2.64513 R23 2.61761 -0.00002 0.00000 -0.00003 -0.00003 2.61758 R24 2.04498 -0.00005 0.00000 -0.00014 -0.00014 2.04484 R25 2.63492 -0.00009 0.00000 -0.00019 -0.00019 2.63472 R26 2.04757 -0.00008 0.00000 -0.00023 -0.00023 2.04734 R27 2.62684 -0.00013 0.00000 -0.00028 -0.00028 2.62656 R28 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R29 2.62748 0.00002 0.00000 0.00005 0.00005 2.62753 R30 2.04720 -0.00008 0.00000 -0.00023 -0.00023 2.04697 R31 2.04314 -0.00008 0.00000 -0.00022 -0.00022 2.04292 A1 2.09486 0.00002 0.00000 0.00009 0.00008 2.09494 A2 2.09510 -0.00003 0.00000 -0.00018 -0.00018 2.09492 A3 2.09322 0.00002 0.00000 0.00010 0.00010 2.09332 A4 2.09295 -0.00002 0.00000 -0.00008 -0.00008 2.09287 A5 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09566 A6 2.09457 0.00002 0.00000 0.00008 0.00008 2.09465 A7 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A8 2.09707 -0.00001 0.00000 -0.00007 -0.00007 2.09700 A9 2.08969 0.00001 0.00000 0.00007 0.00006 2.08976 A10 2.10223 0.00001 0.00000 0.00004 0.00003 2.10226 A11 2.07048 0.00004 0.00000 0.00029 0.00029 2.07078 A12 2.11047 -0.00006 0.00000 -0.00034 -0.00034 2.11013 A13 2.07417 0.00001 0.00000 0.00005 0.00005 2.07422 A14 2.15518 -0.00013 0.00000 -0.00052 -0.00052 2.15467 A15 2.05380 0.00012 0.00000 0.00048 0.00048 2.05428 A16 2.10574 -0.00002 0.00000 -0.00009 -0.00009 2.10564 A17 2.11354 0.00002 0.00000 0.00012 0.00012 2.11366 A18 2.06391 -0.00000 0.00000 -0.00003 -0.00003 2.06388 A19 2.08165 -0.00001 0.00000 -0.00005 -0.00005 2.08160 A20 2.10349 0.00007 0.00000 0.00029 0.00029 2.10378 A21 2.09804 -0.00006 0.00000 -0.00025 -0.00025 2.09779 A22 2.10959 0.00047 0.00000 0.00214 0.00214 2.11173 A23 2.10718 -0.00011 0.00000 -0.00029 -0.00029 2.10689 A24 2.06642 -0.00036 0.00000 -0.00185 -0.00185 2.06457 A25 2.10959 0.00047 0.00000 0.00214 0.00214 2.11173 A26 2.06642 -0.00036 0.00000 -0.00185 -0.00185 2.06457 A27 2.10718 -0.00011 0.00000 -0.00029 -0.00029 2.10689 A28 2.08165 -0.00001 0.00000 -0.00005 -0.00005 2.08160 A29 2.09804 -0.00006 0.00000 -0.00025 -0.00025 2.09779 A30 2.10349 0.00007 0.00000 0.00029 0.00029 2.10378 A31 2.05380 0.00012 0.00000 0.00048 0.00048 2.05428 A32 2.15518 -0.00013 0.00000 -0.00052 -0.00052 2.15467 A33 2.07417 0.00001 0.00000 0.00005 0.00005 2.07422 A34 2.10574 -0.00002 0.00000 -0.00009 -0.00009 2.10564 A35 2.06391 -0.00000 0.00000 -0.00003 -0.00003 2.06388 A36 2.11354 0.00002 0.00000 0.00012 0.00012 2.11366 A37 2.09486 0.00002 0.00000 0.00009 0.00008 2.09494 A38 2.09322 0.00002 0.00000 0.00010 0.00010 2.09332 A39 2.09510 -0.00003 0.00000 -0.00018 -0.00018 2.09492 A40 2.09295 -0.00002 0.00000 -0.00008 -0.00008 2.09287 A41 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09566 A42 2.09457 0.00002 0.00000 0.00008 0.00008 2.09465 A43 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A44 2.09707 -0.00001 0.00000 -0.00007 -0.00007 2.09700 A45 2.08969 0.00001 0.00000 0.00007 0.00006 2.08976 A46 2.10223 0.00001 0.00000 0.00004 0.00003 2.10226 A47 2.11047 -0.00006 0.00000 -0.00034 -0.00034 2.11013 A48 2.07048 0.00004 0.00000 0.00029 0.00029 2.07078 D1 0.00005 -0.00000 0.00000 -0.00020 -0.00020 -0.00015 D2 -3.14158 -0.00002 0.00000 -0.00089 -0.00089 3.14071 D3 3.13950 0.00006 0.00000 0.00251 0.00251 -3.14117 D4 -0.00213 0.00004 0.00000 0.00181 0.00181 -0.00031 D5 0.00165 0.00002 0.00000 0.00077 0.00077 0.00242 D6 -3.13962 0.00001 0.00000 0.00046 0.00046 -3.13916 D7 -3.13781 -0.00004 0.00000 -0.00193 -0.00193 -3.13974 D8 0.00411 -0.00005 0.00000 -0.00225 -0.00225 0.00186 D9 -0.00007 -0.00006 0.00000 -0.00266 -0.00266 -0.00273 D10 3.13947 -0.00000 0.00000 0.00008 0.00008 3.13955 D11 3.14156 -0.00004 0.00000 -0.00196 -0.00196 3.13960 D12 -0.00209 0.00002 0.00000 0.00078 0.00077 -0.00131 D13 -0.00161 0.00011 0.00000 0.00496 0.00496 0.00335 D14 3.13758 0.00002 0.00000 0.00114 0.00114 3.13871 D15 -3.14115 0.00005 0.00000 0.00223 0.00223 -3.13892 D16 -0.00197 -0.00004 0.00000 -0.00159 -0.00159 -0.00356 D17 0.00325 -0.00009 0.00000 -0.00434 -0.00434 -0.00109 D18 3.13732 -0.00004 0.00000 -0.00159 -0.00159 3.13573 D19 -3.13588 -0.00000 0.00000 -0.00043 -0.00043 -3.13631 D20 -0.00181 0.00004 0.00000 0.00233 0.00233 0.00051 D21 -0.00327 0.00003 0.00000 0.00148 0.00148 -0.00179 D22 3.13801 0.00003 0.00000 0.00178 0.00178 3.13979 D23 -3.13778 -0.00002 0.00000 -0.00111 -0.00111 -3.13889 D24 0.00350 -0.00001 0.00000 -0.00081 -0.00081 0.00269 D25 0.04669 0.00004 0.00000 0.00673 0.00673 0.05342 D26 -3.09556 0.00002 0.00000 0.00414 0.00414 -3.09142 D27 -3.10234 0.00009 0.00000 0.00945 0.00945 -3.09289 D28 0.03859 0.00007 0.00000 0.00686 0.00686 0.04546 D29 -3.08772 0.00001 0.00000 0.00132 0.00132 -3.08640 D30 0.05465 0.00003 0.00000 0.00248 0.00248 0.05713 D31 0.05453 0.00003 0.00000 0.00390 0.00390 0.05843 D32 -3.08629 0.00005 0.00000 0.00506 0.00506 -3.08123 D33 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D34 0.00075 0.00002 0.00000 0.00114 0.00114 0.00189 D35 -0.00075 -0.00002 0.00000 -0.00114 -0.00114 -0.00189 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.08772 -0.00001 0.00000 -0.00132 -0.00132 3.08640 D38 -0.05453 -0.00003 0.00000 -0.00390 -0.00390 -0.05843 D39 -0.05465 -0.00003 0.00000 -0.00248 -0.00248 -0.05713 D40 3.08629 -0.00005 0.00000 -0.00506 -0.00506 3.08123 D41 3.10234 -0.00009 0.00000 -0.00945 -0.00945 3.09289 D42 -0.04669 -0.00004 0.00000 -0.00673 -0.00673 -0.05342 D43 -0.03859 -0.00007 0.00000 -0.00686 -0.00686 -0.04546 D44 3.09556 -0.00002 0.00000 -0.00414 -0.00414 3.09142 D45 3.13778 0.00002 0.00000 0.00111 0.00111 3.13889 D46 -0.00350 0.00001 0.00000 0.00081 0.00081 -0.00269 D47 0.00327 -0.00003 0.00000 -0.00148 -0.00148 0.00179 D48 -3.13801 -0.00003 0.00000 -0.00178 -0.00178 -3.13979 D49 -3.13732 0.00004 0.00000 0.00159 0.00159 -3.13573 D50 0.00181 -0.00004 0.00000 -0.00233 -0.00233 -0.00051 D51 -0.00325 0.00009 0.00000 0.00434 0.00434 0.00109 D52 3.13588 0.00000 0.00000 0.00043 0.00043 3.13631 D53 -0.00165 -0.00002 0.00000 -0.00077 -0.00077 -0.00242 D54 3.13781 0.00004 0.00000 0.00193 0.00193 3.13974 D55 3.13962 -0.00001 0.00000 -0.00046 -0.00046 3.13916 D56 -0.00411 0.00005 0.00000 0.00225 0.00225 -0.00186 D57 -0.00005 0.00000 0.00000 0.00020 0.00020 0.00015 D58 3.14158 0.00002 0.00000 0.00089 0.00089 -3.14071 D59 -3.13950 -0.00006 0.00000 -0.00251 -0.00251 3.14117 D60 0.00213 -0.00004 0.00000 -0.00181 -0.00181 0.00031 D61 0.00007 0.00006 0.00000 0.00266 0.00266 0.00273 D62 -3.13947 0.00000 0.00000 -0.00008 -0.00008 -3.13955 D63 -3.14156 0.00004 0.00000 0.00196 0.00196 -3.13960 D64 0.00209 -0.00002 0.00000 -0.00078 -0.00077 0.00131 D65 0.00161 -0.00011 0.00000 -0.00496 -0.00496 -0.00335 D66 -3.13758 -0.00002 0.00000 -0.00114 -0.00114 -3.13871 D67 3.14115 -0.00005 0.00000 -0.00223 -0.00223 3.13892 D68 0.00197 0.00004 0.00000 0.00159 0.00159 0.00356 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.021199 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-2.055924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000657 -0.003787 0.000137 2 6 0 0.001408 -0.001907 1.394372 3 6 0 1.206540 0.003187 2.086835 4 6 0 2.410664 0.003128 1.391580 5 6 0 2.421624 0.002002 -0.008119 6 6 0 1.199481 -0.000404 -0.693755 7 1 0 1.219140 0.000459 -1.775657 8 6 0 3.676262 0.009185 -0.823060 9 6 0 4.997567 -0.051490 -0.129721 10 6 0 6.138893 0.015926 -0.818459 11 6 0 7.460198 -0.044750 -0.125120 12 6 0 8.714836 -0.037567 -0.940061 13 6 0 9.936979 -0.035161 -0.254425 14 6 0 11.135803 -0.031777 -0.948317 15 6 0 11.135052 -0.033658 -2.342552 16 6 0 9.929920 -0.038752 -3.035015 17 6 0 8.725796 -0.038693 -2.339759 18 1 0 7.802587 -0.045446 -2.902200 19 1 0 9.924862 -0.042143 -4.118208 20 1 0 12.072530 -0.031839 -2.886073 21 1 0 12.074065 -0.028201 -0.406636 22 1 0 9.917320 -0.036024 0.827477 23 8 0 7.512364 -0.096129 1.093737 24 1 0 6.083454 0.117613 -1.893496 25 1 0 5.053006 -0.153178 0.945316 26 8 0 3.624096 0.060564 -2.041917 27 1 0 3.333873 0.009882 1.954020 28 1 0 1.211598 0.006578 3.170028 29 1 0 -0.936069 -0.003726 1.937893 30 1 0 -0.937605 -0.007364 -0.541544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394236 0.000000 3 C 2.410085 1.389918 0.000000 4 C 2.782857 2.409263 1.390430 0.000000 5 C 2.420988 2.797220 2.421831 1.399742 0.000000 6 C 1.385162 2.407416 2.780601 2.411555 1.401334 7 H 2.153639 3.395874 3.862514 3.383951 2.137793 8 C 3.766682 4.292048 3.816681 2.550765 1.496093 9 C 4.998825 5.223688 4.391811 3.001567 2.579366 10 C 6.192610 6.524236 5.724422 4.334066 3.804594 11 C 7.460705 7.612111 6.633498 5.272615 5.040149 12 C 8.764817 9.020791 8.095571 6.721665 6.361965 13 C 9.939632 10.071505 9.039002 7.704299 7.519482 14 C 11.175501 11.378217 10.382853 9.033514 8.764817 15 C 11.378217 11.744089 10.871807 9.489996 9.020791 16 C 10.382853 10.871807 10.115952 8.725578 8.095571 17 C 9.033514 9.489996 8.725578 7.335225 6.721665 18 H 8.324386 8.906224 8.270471 6.892876 6.110051 19 H 10.744863 11.351876 10.701110 9.317885 8.555312 20 H 12.412135 12.807618 11.949928 10.566512 10.070935 21 H 12.080283 12.206284 11.149955 9.829338 9.660711 22 H 9.951167 9.932162 8.801432 7.527923 7.542222 23 O 7.591457 7.517560 6.384319 5.111351 5.209544 24 H 6.371892 6.914886 6.296064 4.928916 4.120317 25 H 5.142169 5.073773 4.015323 2.684316 2.803085 26 O 4.159740 4.993581 4.784816 3.642062 2.363409 27 H 3.863699 3.379152 2.131486 1.081064 2.163851 28 H 3.393330 2.148857 1.083210 2.144912 3.400706 29 H 2.152290 1.083643 2.147791 3.391037 3.880863 30 H 1.083405 2.151638 3.392027 3.866262 3.401331 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 2.480173 2.635330 0.000000 9 C 3.840079 4.121688 1.493401 0.000000 10 C 4.941013 5.012029 2.462644 1.334740 0.000000 11 C 6.286644 6.455782 3.848143 2.462644 1.493401 12 C 7.519482 7.542222 5.040149 3.804594 2.579366 13 C 8.748606 8.849640 6.286644 4.941013 3.840079 14 C 9.939632 9.951167 7.460705 6.192610 4.998825 15 C 10.071505 9.932162 7.612111 6.524236 5.223688 16 C 9.039002 8.801432 6.633498 5.724422 4.391811 17 C 7.704299 7.527923 5.272615 4.334066 3.001567 18 H 6.962778 6.679295 4.620862 3.943959 2.667137 19 H 9.373414 9.015484 7.064392 6.339270 5.022477 20 H 11.091909 10.910093 8.646098 7.592954 6.283737 21 H 10.878409 10.940952 8.408204 7.081952 5.949606 22 H 8.849640 9.079425 6.455782 5.012029 4.121688 23 O 6.561767 6.917183 4.289625 2.796971 2.357005 24 H 5.030557 4.867152 2.636696 2.078136 1.081257 25 H 4.190411 4.703809 2.246984 1.081257 2.078136 26 O 2.774891 2.420397 1.221054 2.357005 2.796971 27 H 3.400948 4.287502 2.798107 2.667137 3.943959 28 H 3.863808 4.945694 4.692475 5.022477 6.339270 29 H 3.389123 4.293646 5.375558 6.283737 7.592954 30 H 2.142511 2.484883 4.622477 5.949606 7.081952 11 12 13 14 15 11 C 0.000000 12 C 1.496093 0.000000 13 C 2.480173 1.401334 0.000000 14 C 3.766682 2.420988 1.385162 0.000000 15 C 4.292048 2.797220 2.407416 1.394236 0.000000 16 C 3.816681 2.421831 2.780601 2.410085 1.389918 17 C 2.550765 1.399742 2.411555 2.782857 2.409263 18 H 2.798107 2.163851 3.400948 3.863699 3.379152 19 H 4.692475 3.400706 3.863808 3.393330 2.148857 20 H 5.375558 3.880863 3.389123 2.152290 1.083643 21 H 4.622477 3.401331 2.142511 1.083405 2.151638 22 H 2.635330 2.137793 1.082081 2.153639 3.395874 23 O 1.221054 2.363409 2.774891 4.159740 4.993581 24 H 2.246984 2.803085 4.190411 5.142169 5.073773 25 H 2.636696 4.120317 5.030557 6.371892 6.914886 26 O 4.289625 5.209544 6.561767 7.591457 7.517560 27 H 4.620862 6.110051 6.962778 8.324386 8.906224 28 H 7.064392 8.555312 9.373414 10.744863 11.351876 29 H 8.646098 10.070935 11.091909 12.412135 12.807618 30 H 8.408204 9.660711 10.878409 12.080283 12.206284 16 17 18 19 20 16 C 0.000000 17 C 1.390430 0.000000 18 H 2.131486 1.081064 0.000000 19 H 1.083210 2.144912 2.445963 0.000000 20 H 2.147791 3.391037 4.269995 2.476033 0.000000 21 H 3.392027 3.866262 4.947086 4.288943 2.479440 22 H 3.862514 3.383951 4.287502 4.945694 4.293646 23 O 4.784816 3.642062 4.006783 5.743468 6.052944 24 H 4.015323 2.684316 1.999873 4.441990 6.072608 25 H 6.296064 4.928916 4.730241 7.027559 7.997998 26 O 6.384319 5.111351 4.267448 6.634846 8.491005 27 H 8.270471 6.892876 6.599647 8.961908 9.989613 28 H 10.701110 9.317885 8.961908 11.359653 12.435339 29 H 11.949928 10.566512 9.989613 12.435339 13.874260 30 H 11.149955 9.829338 9.053458 11.436211 13.219720 21 22 23 24 25 21 H 0.000000 22 H 2.484883 0.000000 23 O 4.802588 2.420397 0.000000 24 H 6.174093 4.703809 3.318287 0.000000 25 H 7.151130 4.867152 2.464493 3.032162 0.000000 26 O 8.607206 6.917183 4.997550 2.464493 3.318287 27 H 9.053458 6.679295 4.267448 4.730241 1.999873 28 H 11.436211 9.015484 6.634846 7.027559 4.441990 29 H 13.219720 10.910093 8.491005 7.997998 6.072608 30 H 13.012386 10.940952 8.607206 7.151130 6.174093 26 27 28 29 30 26 O 0.000000 27 H 4.006783 0.000000 28 H 5.743468 2.445963 0.000000 29 H 6.052944 4.269995 2.476033 0.000000 30 H 4.802588 4.947086 4.288943 2.479440 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.567573 0.013995 0.474227 2 6 0 -5.566822 0.015875 1.868462 3 6 0 -4.361690 0.020969 2.560925 4 6 0 -3.157566 0.020911 1.865670 5 6 0 -3.146606 0.019785 0.465971 6 6 0 -4.368749 0.017378 -0.219665 7 1 0 -4.349090 0.018242 -1.301567 8 6 0 -1.891968 0.026967 -0.348970 9 6 0 -0.570663 -0.033708 0.344369 10 6 0 0.570663 0.033708 -0.344369 11 6 0 1.891968 -0.026967 0.348970 12 6 0 3.146606 -0.019785 -0.465971 13 6 0 4.368749 -0.017378 0.219665 14 6 0 5.567573 -0.013995 -0.474227 15 6 0 5.566822 -0.015875 -1.868462 16 6 0 4.361690 -0.020969 -2.560925 17 6 0 3.157566 -0.020911 -1.865670 18 1 0 2.234357 -0.027664 -2.428110 19 1 0 4.356632 -0.024360 -3.644118 20 1 0 6.504299 -0.014056 -2.411983 21 1 0 6.505835 -0.010418 0.067454 22 1 0 4.349090 -0.018242 1.301567 23 8 0 1.944134 -0.078346 1.567827 24 1 0 0.515224 0.135395 -1.419406 25 1 0 -0.515224 -0.135395 1.419406 26 8 0 -1.944134 0.078346 -1.567827 27 1 0 -2.234357 0.027664 2.428110 28 1 0 -4.356632 0.024360 3.644118 29 1 0 -6.504299 0.014056 2.411983 30 1 0 -6.505835 0.010418 -0.067454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5695462 0.1440348 0.1319398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.1846496088 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.11D-06 NBF= 279 279 NBsUse= 554 1.00D-06 EigRej= 9.88D-07 NBFU= 277 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000682 0.000030 0.000268 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583489249 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004711 0.000005785 -0.000023054 2 6 0.000022666 0.000039686 0.000015520 3 6 -0.000026919 -0.000066879 0.000019904 4 6 0.000031704 0.000130779 -0.000002458 5 6 -0.000027750 -0.000049570 0.000021706 6 6 0.000005457 0.000000164 -0.000011613 7 1 -0.000004889 0.000008520 -0.000008949 8 6 -0.000012975 -0.000212175 -0.000055903 9 6 0.000020480 0.000043442 -0.000072541 10 6 -0.000020480 -0.000043442 0.000072541 11 6 0.000012975 0.000212175 0.000055903 12 6 0.000027750 0.000049570 -0.000021706 13 6 -0.000005457 -0.000000164 0.000011613 14 6 -0.000004711 -0.000005785 0.000023054 15 6 -0.000022666 -0.000039686 -0.000015520 16 6 0.000026919 0.000066879 -0.000019904 17 6 -0.000031704 -0.000130779 0.000002458 18 1 -0.000015116 -0.000019102 0.000006281 19 1 -0.000002296 -0.000003192 -0.000002761 20 1 0.000001955 0.000008191 0.000003567 21 1 0.000002788 0.000013354 0.000001036 22 1 0.000004889 -0.000008520 0.000008949 23 8 -0.000012718 -0.000113779 -0.000078934 24 1 0.000079652 0.000051225 -0.000117029 25 1 -0.000079652 -0.000051225 0.000117029 26 8 0.000012718 0.000113779 0.000078934 27 1 0.000015116 0.000019102 -0.000006281 28 1 0.000002296 0.000003192 0.000002761 29 1 -0.000001955 -0.000008191 -0.000003567 30 1 -0.000002788 -0.000013354 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212175 RMS 0.000053640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117096 RMS 0.000034415 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.12D-05 DEPred=-2.06D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4201D-02 Trust test= 1.03D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00667 0.00816 0.00832 0.00843 0.00849 Eigenvalues --- 0.00875 0.01692 0.01722 0.01862 0.01865 Eigenvalues --- 0.02097 0.02106 0.02147 0.02147 0.02174 Eigenvalues --- 0.02179 0.02188 0.02189 0.02200 0.02212 Eigenvalues --- 0.02212 0.02218 0.02218 0.02233 0.02237 Eigenvalues --- 0.02294 0.02931 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16181 0.21830 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22027 Eigenvalues --- 0.23470 0.23473 0.24875 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25026 0.32763 0.32776 Eigenvalues --- 0.32989 0.33041 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35571 0.35594 0.35595 0.35733 Eigenvalues --- 0.35735 0.35850 0.35852 0.38206 0.42020 Eigenvalues --- 0.42028 0.42509 0.42513 0.45951 0.45954 Eigenvalues --- 0.46256 0.46320 0.47102 0.47120 0.47839 Eigenvalues --- 0.47840 0.58959 0.94379 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.51468634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60828 -0.60828 Iteration 1 RMS(Cart)= 0.00470789 RMS(Int)= 0.00001965 Iteration 2 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 0.00003 -0.00012 0.00014 0.00002 2.63475 R2 2.61758 -0.00001 -0.00002 -0.00001 -0.00003 2.61755 R3 2.04734 0.00000 -0.00014 0.00010 -0.00004 2.04730 R4 2.62656 -0.00000 -0.00017 0.00011 -0.00006 2.62651 R5 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R6 2.62753 0.00002 0.00003 0.00002 0.00005 2.62758 R7 2.04697 0.00000 -0.00014 0.00010 -0.00004 2.04693 R8 2.64513 -0.00000 -0.00028 0.00018 -0.00010 2.64503 R9 2.04292 0.00001 -0.00014 0.00012 -0.00002 2.04290 R10 2.64814 -0.00000 -0.00011 0.00006 -0.00005 2.64809 R11 2.82721 -0.00001 -0.00016 0.00006 -0.00009 2.82711 R12 2.04484 0.00001 -0.00009 0.00008 -0.00000 2.04483 R13 2.82212 -0.00003 -0.00041 0.00018 -0.00023 2.82189 R14 2.30746 -0.00007 -0.00039 0.00018 -0.00021 2.30725 R15 2.52229 0.00007 -0.00187 0.00136 -0.00051 2.52179 R16 2.04328 0.00012 -0.00336 0.00255 -0.00081 2.04247 R17 2.82212 -0.00003 -0.00041 0.00018 -0.00023 2.82189 R18 2.04328 0.00012 -0.00336 0.00255 -0.00081 2.04247 R19 2.82721 -0.00001 -0.00016 0.00006 -0.00009 2.82711 R20 2.30746 -0.00007 -0.00039 0.00018 -0.00021 2.30725 R21 2.64814 -0.00000 -0.00011 0.00006 -0.00005 2.64809 R22 2.64513 -0.00000 -0.00028 0.00018 -0.00010 2.64503 R23 2.61758 -0.00001 -0.00002 -0.00001 -0.00003 2.61755 R24 2.04484 0.00001 -0.00009 0.00008 -0.00000 2.04483 R25 2.63472 0.00003 -0.00012 0.00014 0.00002 2.63475 R26 2.04734 0.00000 -0.00014 0.00010 -0.00004 2.04730 R27 2.62656 -0.00000 -0.00017 0.00011 -0.00006 2.62651 R28 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R29 2.62753 0.00002 0.00003 0.00002 0.00005 2.62758 R30 2.04697 0.00000 -0.00014 0.00010 -0.00004 2.04693 R31 2.04292 0.00001 -0.00014 0.00012 -0.00002 2.04290 A1 2.09494 -0.00000 0.00005 -0.00003 0.00002 2.09496 A2 2.09492 -0.00000 -0.00011 0.00007 -0.00004 2.09487 A3 2.09332 0.00000 0.00006 -0.00004 0.00003 2.09335 A4 2.09287 0.00002 -0.00005 0.00011 0.00006 2.09293 A5 2.09566 -0.00001 -0.00000 -0.00007 -0.00007 2.09560 A6 2.09465 -0.00000 0.00005 -0.00005 0.00000 2.09466 A7 2.09643 -0.00002 0.00000 -0.00008 -0.00007 2.09635 A8 2.09700 0.00001 -0.00004 0.00008 0.00004 2.09704 A9 2.08976 0.00001 0.00004 -0.00000 0.00004 2.08979 A10 2.10226 -0.00001 0.00002 -0.00005 -0.00003 2.10223 A11 2.07078 0.00002 0.00018 -0.00001 0.00017 2.07094 A12 2.11013 -0.00001 -0.00021 0.00007 -0.00013 2.11000 A13 2.07422 0.00003 0.00003 0.00012 0.00015 2.07437 A14 2.15467 -0.00005 -0.00031 -0.00000 -0.00032 2.15435 A15 2.05428 0.00002 0.00029 -0.00013 0.00017 2.05445 A16 2.10564 -0.00002 -0.00006 -0.00006 -0.00012 2.10552 A17 2.11366 0.00001 0.00007 -0.00003 0.00004 2.11370 A18 2.06388 0.00002 -0.00002 0.00010 0.00008 2.06396 A19 2.08160 -0.00006 -0.00003 -0.00020 -0.00024 2.08136 A20 2.10378 0.00004 0.00018 0.00004 0.00020 2.10398 A21 2.09779 0.00002 -0.00015 0.00019 0.00003 2.09782 A22 2.11173 0.00002 0.00130 -0.00075 0.00055 2.11228 A23 2.10689 -0.00010 -0.00018 -0.00049 -0.00067 2.10622 A24 2.06457 0.00008 -0.00113 0.00125 0.00012 2.06468 A25 2.11173 0.00002 0.00130 -0.00075 0.00055 2.11228 A26 2.06457 0.00008 -0.00113 0.00125 0.00012 2.06468 A27 2.10689 -0.00010 -0.00018 -0.00049 -0.00067 2.10622 A28 2.08160 -0.00006 -0.00003 -0.00020 -0.00024 2.08136 A29 2.09779 0.00002 -0.00015 0.00019 0.00003 2.09782 A30 2.10378 0.00004 0.00018 0.00004 0.00020 2.10398 A31 2.05428 0.00002 0.00029 -0.00013 0.00017 2.05445 A32 2.15467 -0.00005 -0.00031 -0.00000 -0.00032 2.15435 A33 2.07422 0.00003 0.00003 0.00012 0.00015 2.07437 A34 2.10564 -0.00002 -0.00006 -0.00006 -0.00012 2.10552 A35 2.06388 0.00002 -0.00002 0.00010 0.00008 2.06396 A36 2.11366 0.00001 0.00007 -0.00003 0.00004 2.11370 A37 2.09494 -0.00000 0.00005 -0.00003 0.00002 2.09496 A38 2.09332 0.00000 0.00006 -0.00004 0.00003 2.09335 A39 2.09492 -0.00000 -0.00011 0.00007 -0.00004 2.09487 A40 2.09287 0.00002 -0.00005 0.00011 0.00006 2.09293 A41 2.09566 -0.00001 -0.00000 -0.00007 -0.00007 2.09560 A42 2.09465 -0.00000 0.00005 -0.00005 0.00000 2.09466 A43 2.09643 -0.00002 0.00000 -0.00008 -0.00007 2.09635 A44 2.09700 0.00001 -0.00004 0.00008 0.00004 2.09704 A45 2.08976 0.00001 0.00004 -0.00000 0.00004 2.08979 A46 2.10226 -0.00001 0.00002 -0.00005 -0.00003 2.10223 A47 2.11013 -0.00001 -0.00021 0.00007 -0.00013 2.11000 A48 2.07078 0.00002 0.00018 -0.00001 0.00017 2.07094 D1 -0.00015 0.00000 -0.00012 0.00020 0.00008 -0.00007 D2 3.14071 0.00001 -0.00054 0.00067 0.00012 3.14084 D3 -3.14117 -0.00001 0.00153 -0.00118 0.00035 -3.14083 D4 -0.00031 0.00000 0.00110 -0.00071 0.00039 0.00008 D5 0.00242 0.00001 0.00047 0.00000 0.00047 0.00289 D6 -3.13916 -0.00000 0.00028 -0.00018 0.00010 -3.13906 D7 -3.13974 0.00001 -0.00117 0.00138 0.00021 -3.13953 D8 0.00186 0.00001 -0.00137 0.00120 -0.00016 0.00170 D9 -0.00273 0.00001 -0.00162 0.00144 -0.00018 -0.00291 D10 3.13955 -0.00001 0.00005 -0.00038 -0.00033 3.13922 D11 3.13960 0.00000 -0.00119 0.00097 -0.00023 3.13937 D12 -0.00131 -0.00001 0.00047 -0.00084 -0.00037 -0.00168 D13 0.00335 -0.00003 0.00302 -0.00329 -0.00027 0.00308 D14 3.13871 -0.00002 0.00069 -0.00121 -0.00052 3.13819 D15 -3.13892 -0.00001 0.00136 -0.00148 -0.00012 -3.13904 D16 -0.00356 -0.00000 -0.00097 0.00059 -0.00038 -0.00394 D17 -0.00109 0.00003 -0.00264 0.00344 0.00081 -0.00029 D18 3.13573 0.00001 -0.00096 0.00082 -0.00015 3.13558 D19 -3.13631 0.00002 -0.00026 0.00132 0.00106 -3.13525 D20 0.00051 -0.00000 0.00142 -0.00130 0.00011 0.00063 D21 -0.00179 -0.00002 0.00090 -0.00181 -0.00091 -0.00270 D22 3.13979 -0.00002 0.00108 -0.00163 -0.00055 3.13924 D23 -3.13889 0.00000 -0.00068 0.00067 -0.00001 -3.13890 D24 0.00269 0.00001 -0.00049 0.00084 0.00035 0.00304 D25 0.05342 0.00003 0.00409 0.00046 0.00455 0.05797 D26 -3.09142 0.00011 0.00252 0.01153 0.01405 -3.07737 D27 -3.09289 0.00001 0.00575 -0.00214 0.00361 -3.08928 D28 0.04546 0.00009 0.00418 0.00893 0.01310 0.05856 D29 -3.08640 0.00006 0.00080 0.00727 0.00807 -3.07833 D30 0.05713 0.00007 0.00151 0.00732 0.00883 0.06596 D31 0.05843 -0.00002 0.00237 -0.00376 -0.00139 0.05704 D32 -3.08123 -0.00001 0.00308 -0.00371 -0.00063 -3.08186 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00189 0.00001 0.00069 0.00005 0.00074 0.00263 D35 -0.00189 -0.00001 -0.00069 -0.00005 -0.00074 -0.00263 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.08640 -0.00006 -0.00080 -0.00727 -0.00807 3.07833 D38 -0.05843 0.00002 -0.00237 0.00376 0.00139 -0.05704 D39 -0.05713 -0.00007 -0.00151 -0.00732 -0.00883 -0.06596 D40 3.08123 0.00001 -0.00308 0.00371 0.00063 3.08186 D41 3.09289 -0.00001 -0.00575 0.00214 -0.00361 3.08928 D42 -0.05342 -0.00003 -0.00409 -0.00046 -0.00455 -0.05797 D43 -0.04546 -0.00009 -0.00418 -0.00893 -0.01310 -0.05856 D44 3.09142 -0.00011 -0.00252 -0.01153 -0.01405 3.07737 D45 3.13889 -0.00000 0.00068 -0.00067 0.00001 3.13890 D46 -0.00269 -0.00001 0.00049 -0.00084 -0.00035 -0.00304 D47 0.00179 0.00002 -0.00090 0.00181 0.00091 0.00270 D48 -3.13979 0.00002 -0.00108 0.00163 0.00055 -3.13924 D49 -3.13573 -0.00001 0.00096 -0.00082 0.00015 -3.13558 D50 -0.00051 0.00000 -0.00142 0.00130 -0.00011 -0.00063 D51 0.00109 -0.00003 0.00264 -0.00344 -0.00081 0.00029 D52 3.13631 -0.00002 0.00026 -0.00132 -0.00106 3.13525 D53 -0.00242 -0.00001 -0.00047 -0.00000 -0.00047 -0.00289 D54 3.13974 -0.00001 0.00117 -0.00138 -0.00021 3.13953 D55 3.13916 0.00000 -0.00028 0.00018 -0.00010 3.13906 D56 -0.00186 -0.00001 0.00137 -0.00120 0.00016 -0.00170 D57 0.00015 -0.00000 0.00012 -0.00020 -0.00008 0.00007 D58 -3.14071 -0.00001 0.00054 -0.00067 -0.00012 -3.14084 D59 3.14117 0.00001 -0.00153 0.00118 -0.00035 3.14083 D60 0.00031 -0.00000 -0.00110 0.00071 -0.00039 -0.00008 D61 0.00273 -0.00001 0.00162 -0.00144 0.00018 0.00291 D62 -3.13955 0.00001 -0.00005 0.00038 0.00033 -3.13922 D63 -3.13960 -0.00000 0.00119 -0.00097 0.00023 -3.13937 D64 0.00131 0.00001 -0.00047 0.00084 0.00037 0.00168 D65 -0.00335 0.00003 -0.00302 0.00329 0.00027 -0.00308 D66 -3.13871 0.00002 -0.00069 0.00121 0.00052 -3.13819 D67 3.13892 0.00001 -0.00136 0.00148 0.00012 3.13904 D68 0.00356 0.00000 0.00097 -0.00059 0.00038 0.00394 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.027622 0.001800 NO RMS Displacement 0.004711 0.001200 NO Predicted change in Energy=-4.258259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001044 -0.005638 0.000150 2 6 0 0.002324 -0.001645 1.394391 3 6 0 1.207644 0.005449 2.086447 4 6 0 2.411519 0.005068 1.390711 5 6 0 2.421889 0.001286 -0.008935 6 6 0 1.199578 -0.002456 -0.694216 7 1 0 1.218854 -0.003121 -1.776123 8 6 0 3.676391 0.008146 -0.823995 9 6 0 4.997418 -0.055844 -0.130683 10 6 0 6.139042 0.020279 -0.817497 11 6 0 7.460070 -0.043710 -0.124185 12 6 0 8.714571 -0.036851 -0.939245 13 6 0 9.936882 -0.033109 -0.253964 14 6 0 11.135416 -0.029927 -0.948330 15 6 0 11.134136 -0.033920 -2.342571 16 6 0 9.928816 -0.041013 -3.034627 17 6 0 8.724941 -0.040633 -2.338891 18 1 0 7.801435 -0.049466 -2.900796 19 1 0 9.923377 -0.046356 -4.117789 20 1 0 12.071440 -0.032143 -2.886390 21 1 0 12.073887 -0.025115 -0.407061 22 1 0 9.917606 -0.032443 0.827943 23 8 0 7.511810 -0.107458 1.093994 24 1 0 6.084588 0.132230 -1.891133 25 1 0 5.051872 -0.167795 0.942953 26 8 0 3.624650 0.071894 -2.042173 27 1 0 3.335025 0.013901 1.952616 28 1 0 1.213083 0.010792 3.169609 29 1 0 -0.934980 -0.003422 1.938210 30 1 0 -0.937426 -0.010449 -0.541119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394248 0.000000 3 C 2.410113 1.389888 0.000000 4 C 2.782833 2.409206 1.390454 0.000000 5 C 2.420871 2.797074 2.421783 1.399689 0.000000 6 C 1.385149 2.407425 2.780686 2.411592 1.401309 7 H 2.153651 3.395896 3.862596 3.383985 2.137818 8 C 3.766640 4.291864 3.816463 2.550457 1.496043 9 C 4.998338 5.223001 4.391105 3.000870 2.579038 10 C 6.192273 6.523208 5.722919 4.332533 3.804125 11 C 7.460159 7.610900 6.631902 5.271162 5.039700 12 C 8.764074 9.019443 8.093859 6.720039 6.361194 13 C 9.939125 10.070427 9.037622 7.703084 7.519066 14 C 11.174723 11.376945 10.381318 9.032094 8.764074 15 C 11.376945 11.742366 10.869820 9.488043 9.019443 16 C 10.381318 10.869820 10.113673 8.723273 8.093859 17 C 9.032094 9.488043 8.723273 7.332893 6.720039 18 H 8.322470 8.903766 8.267629 6.889935 6.107778 19 H 10.742986 11.349599 10.698561 9.315268 8.553202 20 H 12.410773 12.805841 11.947911 10.564519 10.069494 21 H 12.079724 12.205261 11.148710 9.828237 9.660241 22 H 9.951088 9.931496 8.800494 7.527248 7.542366 23 O 7.590682 7.516236 6.382806 5.110154 5.209182 24 H 6.372242 6.914226 6.294585 4.927282 4.120095 25 H 5.140626 5.072409 4.014433 2.683623 2.802051 26 O 4.160243 4.993659 4.784542 3.641545 2.363404 27 H 3.863668 3.379164 2.131603 1.081055 2.163714 28 H 3.393343 2.148835 1.083188 2.144938 3.400653 29 H 2.152260 1.083643 2.147765 3.391000 3.880717 30 H 1.083385 2.151606 3.392003 3.866218 3.401229 6 7 8 9 10 6 C 0.000000 7 H 1.082079 0.000000 8 C 2.480233 2.635557 0.000000 9 C 3.839792 4.121625 1.493281 0.000000 10 C 4.941055 5.012760 2.462690 1.334472 0.000000 11 C 6.286525 6.456262 3.848201 2.462690 1.493281 12 C 7.519066 7.542366 5.039700 3.804125 2.579038 13 C 8.748443 8.849965 6.286525 4.941055 3.839792 14 C 9.939125 9.951088 7.460159 6.192273 4.998338 15 C 10.070427 9.931496 7.610900 6.523208 5.223001 16 C 9.037622 8.800494 6.631902 5.722919 4.391105 17 C 7.703084 7.527248 5.271162 4.332533 3.000870 18 H 6.961015 6.678129 4.618703 3.941584 2.666186 19 H 9.371630 9.014099 7.062357 6.337364 5.021708 20 H 11.090712 10.909269 8.644765 7.591856 6.283026 21 H 10.878123 10.941048 8.407906 7.081931 5.949193 22 H 8.849965 9.080215 6.456262 5.012760 4.121625 23 O 6.561478 6.917351 4.289812 2.797260 2.356821 24 H 5.031310 4.868975 2.636967 2.077618 1.080830 25 H 4.189013 4.702395 2.246110 1.080830 2.077618 26 O 2.775517 2.421624 1.220942 2.356821 2.797260 27 H 3.400900 4.287419 2.797523 2.666186 3.941584 28 H 3.863871 4.945755 4.692202 5.021708 6.337364 29 H 3.389101 4.293632 5.375375 6.283026 7.591856 30 H 2.142496 2.484922 4.622518 5.949193 7.081931 11 12 13 14 15 11 C 0.000000 12 C 1.496043 0.000000 13 C 2.480233 1.401309 0.000000 14 C 3.766640 2.420871 1.385149 0.000000 15 C 4.291864 2.797074 2.407425 1.394248 0.000000 16 C 3.816463 2.421783 2.780686 2.410113 1.389888 17 C 2.550457 1.399689 2.411592 2.782833 2.409206 18 H 2.797523 2.163714 3.400900 3.863668 3.379164 19 H 4.692202 3.400653 3.863871 3.393343 2.148835 20 H 5.375375 3.880717 3.389101 2.152260 1.083643 21 H 4.622518 3.401229 2.142496 1.083385 2.151606 22 H 2.635557 2.137818 1.082079 2.153651 3.395896 23 O 1.220942 2.363404 2.775517 4.160243 4.993659 24 H 2.246110 2.802051 4.189013 5.140626 5.072409 25 H 2.636967 4.120095 5.031310 6.372242 6.914226 26 O 4.289812 5.209182 6.561478 7.590682 7.516236 27 H 4.618703 6.107778 6.961015 8.322470 8.903766 28 H 7.062357 8.553202 9.371630 10.742986 11.349599 29 H 8.644765 10.069494 11.090712 12.410773 12.805841 30 H 8.407906 9.660241 10.878123 12.079724 12.205261 16 17 18 19 20 16 C 0.000000 17 C 1.390454 0.000000 18 H 2.131603 1.081055 0.000000 19 H 1.083188 2.144938 2.446164 0.000000 20 H 2.147765 3.391000 4.270065 2.476030 0.000000 21 H 3.392003 3.866218 4.947034 4.288898 2.479340 22 H 3.862596 3.383985 4.287419 4.945755 4.293632 23 O 4.784542 3.641545 4.005695 5.743001 6.053045 24 H 4.014433 2.683623 1.999999 4.441417 6.071240 25 H 6.294585 4.927282 4.727421 7.025483 7.997288 26 O 6.382806 5.110154 4.265852 6.632957 8.489510 27 H 8.267629 6.889935 6.596093 8.958785 9.987144 28 H 10.698561 9.315268 8.958785 11.356876 12.433056 29 H 11.947911 10.564519 9.987144 12.433056 13.872439 30 H 11.148710 9.828237 9.051923 11.434636 13.218600 21 22 23 24 25 21 H 0.000000 22 H 2.484922 0.000000 23 O 4.803383 2.421624 0.000000 24 H 6.172432 4.702395 3.317438 0.000000 25 H 7.152034 4.868975 2.465309 3.031264 0.000000 26 O 8.606544 6.917351 4.997771 2.465309 3.317438 27 H 9.051923 6.678129 4.265852 4.727421 1.999999 28 H 11.434636 9.014099 6.632957 7.025483 4.441417 29 H 13.218600 10.909269 8.489510 7.997288 6.071240 30 H 13.012012 10.941048 8.606544 7.152034 6.172432 26 27 28 29 30 26 O 0.000000 27 H 4.005695 0.000000 28 H 5.743001 2.446164 0.000000 29 H 6.053045 4.270065 2.476030 0.000000 30 H 4.803383 4.947034 4.288898 2.479340 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.567186 0.012145 0.474240 2 6 0 -5.565906 0.016137 1.868481 3 6 0 -4.360586 0.023231 2.560537 4 6 0 -3.156711 0.022851 1.864801 5 6 0 -3.146341 0.019068 0.465155 6 6 0 -4.368652 0.015327 -0.220126 7 1 0 -4.349376 0.014661 -1.302033 8 6 0 -1.891839 0.025928 -0.349905 9 6 0 -0.570812 -0.038061 0.343407 10 6 0 0.570812 0.038061 -0.343407 11 6 0 1.891839 -0.025928 0.349905 12 6 0 3.146341 -0.019068 -0.465155 13 6 0 4.368652 -0.015327 0.220126 14 6 0 5.567186 -0.012145 -0.474240 15 6 0 5.565906 -0.016137 -1.868481 16 6 0 4.360586 -0.023231 -2.560537 17 6 0 3.156711 -0.022851 -1.864801 18 1 0 2.233205 -0.031683 -2.426706 19 1 0 4.355147 -0.028574 -3.643699 20 1 0 6.503210 -0.014361 -2.412300 21 1 0 6.505657 -0.007333 0.067029 22 1 0 4.349376 -0.014661 1.302033 23 8 0 1.943580 -0.089676 1.568084 24 1 0 0.516358 0.150012 -1.417043 25 1 0 -0.516358 -0.150012 1.417043 26 8 0 -1.943580 0.089676 -1.568084 27 1 0 -2.233205 0.031683 2.426706 28 1 0 -4.355147 0.028574 3.643699 29 1 0 -6.503210 0.014361 2.412300 30 1 0 -6.505657 0.007333 -0.067029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5691355 0.1440757 0.1319752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.2507823418 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.24D-06 NBF= 279 279 NBsUse= 554 1.00D-06 EigRej= 9.92D-07 NBFU= 277 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000567 0.000019 0.000181 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583488474 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000187 0.000047365 -0.000014277 2 6 -0.000003812 0.000025227 0.000006009 3 6 0.000004999 -0.000008596 0.000002891 4 6 -0.000002634 0.000030688 0.000024244 5 6 -0.000022519 -0.000365808 -0.000011037 6 6 0.000009590 -0.000052708 -0.000004507 7 1 -0.000004993 0.000013796 -0.000013843 8 6 0.000041267 0.001028381 0.000062220 9 6 -0.000161428 -0.000312160 -0.000087120 10 6 0.000161428 0.000312160 0.000087120 11 6 -0.000041267 -0.001028381 -0.000062220 12 6 0.000022519 0.000365808 0.000011037 13 6 -0.000009590 0.000052708 0.000004507 14 6 0.000000187 -0.000047365 0.000014277 15 6 0.000003812 -0.000025227 -0.000006009 16 6 -0.000004999 0.000008596 -0.000002891 17 6 0.000002634 -0.000030688 -0.000024244 18 1 -0.000013313 -0.000004101 -0.000011163 19 1 -0.000001920 -0.000011798 -0.000016236 20 1 0.000001955 0.000007685 0.000001387 21 1 0.000014576 0.000024600 0.000009213 22 1 0.000004993 -0.000013796 0.000013843 23 8 0.000045774 0.000368348 0.000112050 24 1 0.000039676 0.000099151 -0.000420444 25 1 -0.000039676 -0.000099151 0.000420444 26 8 -0.000045774 -0.000368348 -0.000112050 27 1 0.000013313 0.000004101 0.000011163 28 1 0.000001920 0.000011798 0.000016236 29 1 -0.000001955 -0.000007685 -0.000001387 30 1 -0.000014576 -0.000024600 -0.000009213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028381 RMS 0.000193043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425920 RMS 0.000088692 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.75D-07 DEPred=-4.26D-06 R=-1.82D-01 Trust test=-1.82D-01 RLast= 3.33D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00227 0.00816 0.00832 0.00843 0.00849 Eigenvalues --- 0.01692 0.01714 0.01857 0.01865 0.02086 Eigenvalues --- 0.02097 0.02143 0.02147 0.02174 0.02174 Eigenvalues --- 0.02187 0.02189 0.02200 0.02211 0.02212 Eigenvalues --- 0.02217 0.02218 0.02229 0.02237 0.02285 Eigenvalues --- 0.02931 0.04339 0.15912 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.21823 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22040 Eigenvalues --- 0.23446 0.23473 0.24848 0.25000 0.25000 Eigenvalues --- 0.25000 0.25008 0.25057 0.32774 0.32776 Eigenvalues --- 0.33031 0.33041 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35571 0.35594 0.35595 0.35733 Eigenvalues --- 0.35735 0.35850 0.35852 0.40983 0.42017 Eigenvalues --- 0.42028 0.42510 0.42532 0.45951 0.45960 Eigenvalues --- 0.46256 0.46398 0.47088 0.47120 0.47840 Eigenvalues --- 0.47842 0.60297 0.94256 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.73781405D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48768 0.26650 0.24581 Iteration 1 RMS(Cart)= 0.01502291 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00018238 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000177 ClnCor: largest displacement from symmetrization is 9.54D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00002 0.00004 -0.00006 -0.00002 2.63473 R2 2.61755 0.00000 0.00002 -0.00008 -0.00006 2.61749 R3 2.04730 0.00002 0.00008 -0.00024 -0.00016 2.04714 R4 2.62651 0.00002 0.00010 -0.00032 -0.00022 2.62629 R5 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R6 2.62758 0.00001 -0.00004 0.00016 0.00012 2.62770 R7 2.04693 0.00002 0.00008 -0.00024 -0.00016 2.04677 R8 2.64503 0.00004 0.00016 -0.00053 -0.00037 2.64466 R9 2.04290 0.00002 0.00006 -0.00018 -0.00011 2.04278 R10 2.64809 0.00001 0.00007 -0.00023 -0.00016 2.64793 R11 2.82711 0.00002 0.00011 -0.00038 -0.00027 2.82684 R12 2.04483 0.00001 0.00004 -0.00009 -0.00005 2.04478 R13 2.82189 0.00006 0.00028 -0.00094 -0.00066 2.82123 R14 2.30725 0.00009 0.00027 -0.00093 -0.00067 2.30658 R15 2.52179 0.00035 0.00101 -0.00312 -0.00211 2.51968 R16 2.04247 0.00043 0.00177 -0.00528 -0.00351 2.03896 R17 2.82189 0.00006 0.00028 -0.00094 -0.00066 2.82123 R18 2.04247 0.00043 0.00177 -0.00528 -0.00351 2.03896 R19 2.82711 0.00002 0.00011 -0.00038 -0.00027 2.82684 R20 2.30725 0.00009 0.00027 -0.00093 -0.00067 2.30658 R21 2.64809 0.00001 0.00007 -0.00023 -0.00016 2.64793 R22 2.64503 0.00004 0.00016 -0.00053 -0.00037 2.64466 R23 2.61755 0.00000 0.00002 -0.00008 -0.00006 2.61749 R24 2.04483 0.00001 0.00004 -0.00009 -0.00005 2.04478 R25 2.63475 0.00002 0.00004 -0.00006 -0.00002 2.63473 R26 2.04730 0.00002 0.00008 -0.00024 -0.00016 2.04714 R27 2.62651 0.00002 0.00010 -0.00032 -0.00022 2.62629 R28 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R29 2.62758 0.00001 -0.00004 0.00016 0.00012 2.62770 R30 2.04693 0.00002 0.00008 -0.00024 -0.00016 2.04677 R31 2.04290 0.00002 0.00006 -0.00018 -0.00011 2.04278 A1 2.09496 -0.00000 -0.00003 0.00009 0.00006 2.09502 A2 2.09487 0.00000 0.00007 -0.00023 -0.00016 2.09471 A3 2.09335 0.00000 -0.00004 0.00014 0.00010 2.09345 A4 2.09293 0.00001 -0.00001 0.00012 0.00011 2.09304 A5 2.09560 -0.00001 0.00003 -0.00019 -0.00015 2.09545 A6 2.09466 -0.00000 -0.00002 0.00006 0.00004 2.09470 A7 2.09635 -0.00000 0.00004 -0.00019 -0.00015 2.09620 A8 2.09704 0.00000 -0.00000 0.00005 0.00005 2.09709 A9 2.08979 0.00000 -0.00003 0.00013 0.00010 2.08989 A10 2.10223 -0.00001 0.00001 -0.00008 -0.00007 2.10215 A11 2.07094 0.00000 -0.00016 0.00062 0.00047 2.07141 A12 2.11000 0.00001 0.00015 -0.00056 -0.00041 2.10959 A13 2.07437 0.00001 -0.00009 0.00042 0.00033 2.07470 A14 2.15435 0.00002 0.00029 -0.00112 -0.00083 2.15352 A15 2.05445 -0.00003 -0.00020 0.00070 0.00049 2.05494 A16 2.10552 -0.00000 0.00008 -0.00037 -0.00029 2.10524 A17 2.11370 -0.00000 -0.00005 0.00018 0.00013 2.11383 A18 2.06396 0.00001 -0.00003 0.00019 0.00016 2.06412 A19 2.08136 -0.00001 0.00014 -0.00064 -0.00052 2.08085 A20 2.10398 -0.00003 -0.00018 0.00066 0.00048 2.10446 A21 2.09782 0.00004 0.00005 0.00001 0.00005 2.09787 A22 2.11228 -0.00007 -0.00081 0.00271 0.00191 2.11418 A23 2.10622 -0.00003 0.00041 -0.00201 -0.00160 2.10462 A24 2.06468 0.00010 0.00039 -0.00071 -0.00031 2.06437 A25 2.11228 -0.00007 -0.00081 0.00271 0.00191 2.11418 A26 2.06468 0.00010 0.00039 -0.00071 -0.00031 2.06437 A27 2.10622 -0.00003 0.00041 -0.00201 -0.00160 2.10462 A28 2.08136 -0.00001 0.00014 -0.00064 -0.00052 2.08085 A29 2.09782 0.00004 0.00005 0.00001 0.00005 2.09787 A30 2.10398 -0.00003 -0.00018 0.00066 0.00048 2.10446 A31 2.05445 -0.00003 -0.00020 0.00070 0.00049 2.05494 A32 2.15435 0.00002 0.00029 -0.00112 -0.00083 2.15352 A33 2.07437 0.00001 -0.00009 0.00042 0.00033 2.07470 A34 2.10552 -0.00000 0.00008 -0.00037 -0.00029 2.10524 A35 2.06396 0.00001 -0.00003 0.00019 0.00016 2.06412 A36 2.11370 -0.00000 -0.00005 0.00018 0.00013 2.11383 A37 2.09496 -0.00000 -0.00003 0.00009 0.00006 2.09502 A38 2.09335 0.00000 -0.00004 0.00014 0.00010 2.09345 A39 2.09487 0.00000 0.00007 -0.00023 -0.00016 2.09471 A40 2.09293 0.00001 -0.00001 0.00012 0.00011 2.09304 A41 2.09560 -0.00001 0.00003 -0.00019 -0.00015 2.09545 A42 2.09466 -0.00000 -0.00002 0.00006 0.00004 2.09470 A43 2.09635 -0.00000 0.00004 -0.00019 -0.00015 2.09620 A44 2.09704 0.00000 -0.00000 0.00005 0.00005 2.09709 A45 2.08979 0.00000 -0.00003 0.00013 0.00010 2.08989 A46 2.10223 -0.00001 0.00001 -0.00008 -0.00007 2.10215 A47 2.11000 0.00001 0.00015 -0.00056 -0.00041 2.10959 A48 2.07094 0.00000 -0.00016 0.00062 0.00047 2.07141 D1 -0.00007 -0.00000 0.00001 0.00002 0.00003 -0.00004 D2 3.14084 0.00000 0.00016 -0.00024 -0.00009 3.14075 D3 -3.14083 -0.00001 -0.00079 0.00242 0.00163 -3.13920 D4 0.00008 -0.00000 -0.00065 0.00216 0.00151 0.00159 D5 0.00289 -0.00000 -0.00043 0.00174 0.00131 0.00420 D6 -3.13906 0.00001 -0.00017 0.00092 0.00076 -3.13830 D7 -3.13953 0.00001 0.00037 -0.00066 -0.00029 -3.13982 D8 0.00170 0.00002 0.00064 -0.00147 -0.00084 0.00086 D9 -0.00291 0.00000 0.00075 -0.00234 -0.00159 -0.00450 D10 3.13922 -0.00001 0.00015 -0.00093 -0.00079 3.13843 D11 3.13937 -0.00000 0.00060 -0.00208 -0.00148 3.13789 D12 -0.00168 -0.00001 -0.00000 -0.00067 -0.00067 -0.00235 D13 0.00308 0.00000 -0.00108 0.00292 0.00184 0.00492 D14 3.13819 -0.00001 -0.00001 -0.00082 -0.00083 3.13736 D15 -3.13904 0.00001 -0.00049 0.00152 0.00103 -3.13801 D16 -0.00394 -0.00000 0.00058 -0.00222 -0.00163 -0.00557 D17 -0.00029 -0.00000 0.00065 -0.00116 -0.00051 -0.00080 D18 3.13558 -0.00003 0.00046 -0.00247 -0.00200 3.13358 D19 -3.13525 0.00001 -0.00044 0.00265 0.00221 -3.13304 D20 0.00063 -0.00002 -0.00063 0.00135 0.00072 0.00134 D21 -0.00270 0.00000 0.00010 -0.00116 -0.00106 -0.00377 D22 3.13924 -0.00001 -0.00016 -0.00037 -0.00053 3.13871 D23 -3.13890 0.00003 0.00028 0.00007 0.00035 -3.13855 D24 0.00304 0.00002 0.00002 0.00086 0.00088 0.00393 D25 0.05797 0.00024 -0.00399 0.03319 0.02920 0.08717 D26 -3.07737 -0.00014 -0.00821 0.02769 0.01947 -3.05790 D27 -3.08928 0.00022 -0.00417 0.03189 0.02772 -3.06156 D28 0.05856 -0.00016 -0.00840 0.02639 0.01799 0.07655 D29 -3.07833 -0.00016 -0.00446 0.00986 0.00540 -3.07293 D30 0.06596 -0.00015 -0.00513 0.01295 0.00782 0.07377 D31 0.05704 0.00022 -0.00025 0.01534 0.01509 0.07213 D32 -3.08186 0.00023 -0.00092 0.01843 0.01751 -3.06435 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00263 0.00001 -0.00066 0.00302 0.00236 0.00499 D35 -0.00263 -0.00001 0.00066 -0.00302 -0.00236 -0.00499 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.07833 0.00016 0.00446 -0.00986 -0.00540 3.07293 D38 -0.05704 -0.00022 0.00025 -0.01534 -0.01509 -0.07213 D39 -0.06596 0.00015 0.00513 -0.01295 -0.00782 -0.07377 D40 3.08186 -0.00023 0.00092 -0.01843 -0.01751 3.06435 D41 3.08928 -0.00022 0.00417 -0.03189 -0.02772 3.06156 D42 -0.05797 -0.00024 0.00399 -0.03319 -0.02920 -0.08717 D43 -0.05856 0.00016 0.00840 -0.02639 -0.01799 -0.07655 D44 3.07737 0.00014 0.00821 -0.02769 -0.01947 3.05790 D45 3.13890 -0.00003 -0.00028 -0.00007 -0.00035 3.13855 D46 -0.00304 -0.00002 -0.00002 -0.00086 -0.00088 -0.00393 D47 0.00270 -0.00000 -0.00010 0.00116 0.00106 0.00377 D48 -3.13924 0.00001 0.00016 0.00037 0.00053 -3.13871 D49 -3.13558 0.00003 -0.00046 0.00247 0.00200 -3.13358 D50 -0.00063 0.00002 0.00063 -0.00135 -0.00072 -0.00134 D51 0.00029 0.00000 -0.00065 0.00116 0.00051 0.00080 D52 3.13525 -0.00001 0.00044 -0.00265 -0.00221 3.13304 D53 -0.00289 0.00000 0.00043 -0.00174 -0.00131 -0.00420 D54 3.13953 -0.00001 -0.00037 0.00066 0.00029 3.13982 D55 3.13906 -0.00001 0.00017 -0.00092 -0.00076 3.13830 D56 -0.00170 -0.00002 -0.00064 0.00147 0.00084 -0.00086 D57 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D58 -3.14084 -0.00000 -0.00016 0.00024 0.00009 -3.14075 D59 3.14083 0.00001 0.00079 -0.00242 -0.00163 3.13920 D60 -0.00008 0.00000 0.00065 -0.00216 -0.00151 -0.00159 D61 0.00291 -0.00000 -0.00075 0.00234 0.00159 0.00450 D62 -3.13922 0.00001 -0.00015 0.00093 0.00079 -3.13843 D63 -3.13937 0.00000 -0.00060 0.00208 0.00148 -3.13789 D64 0.00168 0.00001 0.00000 0.00067 0.00067 0.00235 D65 -0.00308 -0.00000 0.00108 -0.00292 -0.00184 -0.00492 D66 -3.13819 0.00001 0.00001 0.00082 0.00083 -3.13736 D67 3.13904 -0.00001 0.00049 -0.00152 -0.00103 3.13801 D68 0.00394 0.00000 -0.00058 0.00222 0.00163 0.00557 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.069217 0.001800 NO RMS Displacement 0.015021 0.001200 NO Predicted change in Energy=-7.842127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002181 -0.015010 0.000234 2 6 0 0.004388 -0.006615 1.394443 3 6 0 1.209904 0.012897 2.085687 4 6 0 2.413308 0.018635 1.389031 5 6 0 2.422591 0.010804 -0.010412 6 6 0 1.200100 -0.003869 -0.695047 7 1 0 1.218703 -0.007077 -1.776934 8 6 0 3.676892 0.026288 -0.825400 9 6 0 4.996844 -0.062030 -0.133471 10 6 0 6.139616 0.026465 -0.814709 11 6 0 7.459568 -0.061853 -0.122780 12 6 0 8.713870 -0.046368 -0.937768 13 6 0 9.936360 -0.031696 -0.253133 14 6 0 11.134279 -0.020554 -0.948414 15 6 0 11.132072 -0.028950 -2.342623 16 6 0 9.926556 -0.048462 -3.033867 17 6 0 8.723152 -0.054199 -2.337211 18 1 0 7.799142 -0.073474 -2.897911 19 1 0 9.920489 -0.057998 -4.116911 20 1 0 12.069037 -0.021030 -2.886971 21 1 0 12.073078 -0.007590 -0.408017 22 1 0 9.917757 -0.028487 0.828754 23 8 0 7.510733 -0.141950 1.094103 24 1 0 6.088192 0.168858 -1.883007 25 1 0 5.048268 -0.204423 0.934827 26 8 0 3.625727 0.106386 -2.042283 27 1 0 3.337318 0.037909 1.949731 28 1 0 1.215972 0.022433 3.168731 29 1 0 -0.932577 -0.014535 1.938791 30 1 0 -0.936618 -0.027975 -0.540163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394237 0.000000 3 C 2.410081 1.389772 0.000000 4 C 2.782700 2.409058 1.390520 0.000000 5 C 2.420570 2.796717 2.421620 1.399496 0.000000 6 C 1.385117 2.407427 2.780802 2.411589 1.401222 7 H 2.153674 3.395908 3.862683 3.383944 2.137817 8 C 3.766547 4.291395 3.815841 2.549590 1.495900 9 C 4.996674 5.221323 4.389897 2.999863 2.578222 10 C 6.191442 6.520925 5.719663 4.329192 3.803080 11 C 7.458548 7.608201 6.628817 5.268471 5.038754 12 C 8.762097 9.016421 8.090383 6.716792 6.359516 13 C 9.937423 10.067731 9.034551 7.700360 7.517809 14 C 11.172446 11.373814 10.377866 9.028871 8.762097 15 C 11.373814 11.738463 10.865593 9.483900 9.016421 16 C 10.377866 10.865593 10.109086 8.718683 8.090383 17 C 9.028871 9.483900 8.718683 7.328323 6.716792 18 H 8.318369 8.898706 8.262068 6.884298 6.103446 19 H 10.738973 11.344898 10.693528 9.310157 8.549067 20 H 12.407457 12.801815 11.943586 10.560249 10.066257 21 H 12.077801 12.202547 11.145741 9.825540 9.658693 22 H 9.950139 9.929520 8.798198 7.525482 7.542099 23 O 7.588875 7.513570 6.380256 5.108475 5.208885 24 H 6.373377 6.912680 6.290672 4.922761 4.119251 25 H 5.135400 5.068639 4.013072 2.683108 2.798925 26 O 4.161333 4.993791 4.783835 3.640271 2.363297 27 H 3.863480 3.379164 2.131901 1.080995 2.163243 28 H 3.393238 2.148692 1.083103 2.144985 3.400444 29 H 2.152156 1.083642 2.147685 3.390911 3.880358 30 H 1.083301 2.151429 3.391801 3.866001 3.400944 6 7 8 9 10 6 C 0.000000 7 H 1.082051 0.000000 8 C 2.480403 2.636138 0.000000 9 C 3.838492 4.120478 1.492930 0.000000 10 C 4.941058 5.014218 2.462747 1.333358 0.000000 11 C 6.285841 6.456595 3.848387 2.462747 1.492930 12 C 7.517809 7.542099 5.038754 3.803080 2.578222 13 C 8.747474 8.849865 6.285841 4.941058 3.838492 14 C 9.937423 9.950139 7.458548 6.191442 4.996674 15 C 10.067731 9.929520 7.608201 6.520925 5.221323 16 C 9.034551 8.798198 6.628817 5.719663 4.389897 17 C 7.700360 7.525482 5.268471 4.329192 2.999863 18 H 6.957357 6.675566 4.614997 3.936386 2.665285 19 H 9.367884 9.011057 7.058587 6.333252 5.020624 20 H 11.087768 10.906975 8.641782 7.589424 6.281286 21 H 10.876767 10.940356 8.406622 7.081767 5.947481 22 H 8.849865 9.080947 6.456595 5.014218 4.120478 23 O 6.560809 6.917419 4.290820 2.798743 2.356245 24 H 5.033342 4.873821 2.636897 2.074904 1.078972 25 H 4.183910 4.696611 2.243279 1.078972 2.074904 26 O 2.776844 2.424262 1.220589 2.356245 2.798743 27 H 3.400631 4.287024 2.795854 2.665285 3.936386 28 H 3.863900 4.945754 4.691400 5.020624 6.333252 29 H 3.389030 4.293562 5.374907 6.281286 7.589424 30 H 2.142460 2.485045 4.622638 5.947481 7.081767 11 12 13 14 15 11 C 0.000000 12 C 1.495900 0.000000 13 C 2.480403 1.401222 0.000000 14 C 3.766547 2.420570 1.385117 0.000000 15 C 4.291395 2.796717 2.407427 1.394237 0.000000 16 C 3.815841 2.421620 2.780802 2.410081 1.389772 17 C 2.549590 1.399496 2.411589 2.782700 2.409058 18 H 2.795854 2.163243 3.400631 3.863480 3.379164 19 H 4.691400 3.400444 3.863900 3.393238 2.148692 20 H 5.374907 3.880358 3.389030 2.152156 1.083642 21 H 4.622638 3.400944 2.142460 1.083301 2.151429 22 H 2.636138 2.137817 1.082051 2.153674 3.395908 23 O 1.220589 2.363297 2.776844 4.161333 4.993791 24 H 2.243279 2.798925 4.183910 5.135400 5.068639 25 H 2.636897 4.119251 5.033342 6.373377 6.912680 26 O 4.290820 5.208885 6.560809 7.588875 7.513570 27 H 4.614997 6.103446 6.957357 8.318369 8.898706 28 H 7.058587 8.549067 9.367884 10.738973 11.344898 29 H 8.641782 10.066257 11.087768 12.407457 12.801815 30 H 8.406622 9.658693 10.876767 12.077801 12.202547 16 17 18 19 20 16 C 0.000000 17 C 1.390520 0.000000 18 H 2.131901 1.080995 0.000000 19 H 1.083103 2.144985 2.446694 0.000000 20 H 2.147685 3.390911 4.270230 2.475960 0.000000 21 H 3.391801 3.866001 4.946760 4.288598 2.478993 22 H 3.862683 3.383944 4.287024 4.945754 4.293562 23 O 4.783835 3.640271 4.003004 5.741832 6.053239 24 H 4.013072 2.683108 2.004022 4.441653 6.067495 25 H 6.290672 4.922761 4.719570 7.019974 7.995685 26 O 6.380256 5.108475 4.264018 6.629867 8.486414 27 H 8.262068 6.884298 6.589379 8.952736 9.981987 28 H 10.693528 9.310157 8.952736 11.351461 12.428292 29 H 11.943586 10.560249 9.981987 12.428292 13.868308 30 H 11.145741 9.825540 9.048456 11.431133 13.215696 21 22 23 24 25 21 H 0.000000 22 H 2.485045 0.000000 23 O 4.805144 2.424262 0.000000 24 H 6.166489 4.696611 3.314123 0.000000 25 H 7.154715 4.873821 2.468402 3.026710 0.000000 26 O 8.604741 6.917419 4.999186 2.468402 3.314123 27 H 9.048456 6.675566 4.264018 4.719570 2.004022 28 H 11.431133 9.011057 6.629867 7.019974 4.441653 29 H 13.215696 10.906975 8.486414 7.995685 6.067495 30 H 13.010384 10.940356 8.604741 7.154715 6.166489 26 27 28 29 30 26 O 0.000000 27 H 4.003004 0.000000 28 H 5.741832 2.446694 0.000000 29 H 6.053239 4.270230 2.475960 0.000000 30 H 4.805144 4.946760 4.288598 2.478993 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.566049 0.002772 0.474324 2 6 0 -5.563842 0.011167 1.868533 3 6 0 -4.358326 0.030680 2.559777 4 6 0 -3.154922 0.036417 1.863121 5 6 0 -3.145639 0.028586 0.463678 6 6 0 -4.368130 0.013913 -0.220957 7 1 0 -4.349527 0.010705 -1.302844 8 6 0 -1.891338 0.044071 -0.351310 9 6 0 -0.571386 -0.044247 0.340619 10 6 0 0.571386 0.044247 -0.340619 11 6 0 1.891338 -0.044071 0.351310 12 6 0 3.145639 -0.028586 -0.463678 13 6 0 4.368130 -0.013913 0.220957 14 6 0 5.566049 -0.002772 -0.474324 15 6 0 5.563842 -0.011167 -1.868533 16 6 0 4.358326 -0.030680 -2.559777 17 6 0 3.154922 -0.036417 -1.863121 18 1 0 2.230912 -0.055692 -2.423821 19 1 0 4.352259 -0.040215 -3.642821 20 1 0 6.500807 -0.003248 -2.412881 21 1 0 6.504848 0.010193 0.066073 22 1 0 4.349527 -0.010705 1.302844 23 8 0 1.942503 -0.124168 1.568193 24 1 0 0.519962 0.186640 -1.408917 25 1 0 -0.519962 -0.186640 1.408917 26 8 0 -1.942503 0.124168 -1.568193 27 1 0 -2.230912 0.055692 2.423821 28 1 0 -4.352259 0.040215 3.642821 29 1 0 -6.500807 0.003248 2.412881 30 1 0 -6.504848 -0.010193 -0.066073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5680359 0.1441626 0.1320572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4174989716 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.01D-06 NBF= 279 279 NBsUse= 555 1.00D-06 EigRej= 7.86D-07 NBFU= 278 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002081 0.000033 0.000834 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) 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. SCF Done: E(RB3LYP) = -767.583506327 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008200 0.000128834 -0.000005471 2 6 -0.000084931 0.000047232 -0.000014416 3 6 0.000118624 -0.000110957 -0.000019867 4 6 -0.000112109 0.000138387 0.000106342 5 6 0.000011316 -0.000164616 -0.000046398 6 6 0.000016592 -0.000054481 -0.000000509 7 1 -0.000010829 0.000040438 -0.000041405 8 6 0.000031372 0.000058480 0.000208163 9 6 -0.000890284 -0.000017344 -0.000176749 10 6 0.000890284 0.000017344 0.000176749 11 6 -0.000031372 -0.000058480 -0.000208163 12 6 -0.000011316 0.000164616 0.000046398 13 6 -0.000016592 0.000054481 0.000000509 14 6 0.000008200 -0.000128834 0.000005471 15 6 0.000084931 -0.000047232 0.000014416 16 6 -0.000118624 0.000110957 0.000019867 17 6 0.000112109 -0.000138387 -0.000106342 18 1 -0.000072418 -0.000007605 -0.000068681 19 1 -0.000004283 -0.000017993 -0.000073708 20 1 0.000001174 -0.000012958 -0.000004890 21 1 0.000058074 0.000095835 0.000047583 22 1 0.000010829 -0.000040438 0.000041405 23 8 0.000114452 -0.000052689 0.000611757 24 1 0.000027932 0.000282942 -0.001779631 25 1 -0.000027932 -0.000282942 0.001779631 26 8 -0.000114452 0.000052689 -0.000611757 27 1 0.000072418 0.000007605 0.000068681 28 1 0.000004283 0.000017993 0.000073708 29 1 -0.000001174 0.000012958 0.000004890 30 1 -0.000058074 -0.000095835 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779631 RMS 0.000322248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798030 RMS 0.000269415 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-05 DEPred=-7.84D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 2.5227D-01 2.3283D-01 Trust test= 2.28D+00 RLast= 7.76D-02 DXMaxT set to 2.33D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00135 0.00816 0.00832 0.00844 0.00849 Eigenvalues --- 0.01692 0.01707 0.01859 0.01866 0.02097 Eigenvalues --- 0.02098 0.02141 0.02148 0.02174 0.02174 Eigenvalues --- 0.02189 0.02191 0.02200 0.02211 0.02212 Eigenvalues --- 0.02217 0.02218 0.02227 0.02237 0.02281 Eigenvalues --- 0.02931 0.04590 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22545 Eigenvalues --- 0.23459 0.23473 0.24868 0.24999 0.25000 Eigenvalues --- 0.25000 0.25008 0.25119 0.32776 0.32782 Eigenvalues --- 0.33041 0.33129 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35571 0.35594 0.35595 0.35735 Eigenvalues --- 0.35735 0.35850 0.35852 0.42011 0.42027 Eigenvalues --- 0.42509 0.42510 0.45846 0.45950 0.46116 Eigenvalues --- 0.46256 0.47045 0.47120 0.47818 0.47840 Eigenvalues --- 0.50447 0.85862 0.94768 1.20610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.09837614D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18807 0.12080 -0.32236 0.01349 Iteration 1 RMS(Cart)= 0.00400041 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 0.00006 0.00001 0.00003 0.00003 2.63476 R2 2.61749 0.00004 -0.00002 0.00005 0.00003 2.61752 R3 2.04714 0.00008 -0.00004 0.00009 0.00005 2.04719 R4 2.62629 0.00012 -0.00006 0.00011 0.00006 2.62635 R5 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R6 2.62770 -0.00002 0.00004 -0.00003 0.00000 2.62770 R7 2.04677 0.00007 -0.00004 0.00009 0.00005 2.04682 R8 2.64466 0.00016 -0.00009 0.00016 0.00006 2.64473 R9 2.04278 0.00010 -0.00002 0.00011 0.00009 2.04287 R10 2.64793 0.00006 -0.00004 0.00006 0.00001 2.64794 R11 2.82684 0.00009 -0.00008 0.00013 0.00005 2.82689 R12 2.04478 0.00004 -0.00001 0.00004 0.00003 2.04481 R13 2.82123 0.00028 -0.00019 0.00040 0.00021 2.82144 R14 2.30658 0.00062 -0.00018 0.00032 0.00013 2.30671 R15 2.51968 0.00157 -0.00051 0.00113 0.00062 2.52030 R16 2.03896 0.00180 -0.00084 0.00208 0.00125 2.04021 R17 2.82123 0.00028 -0.00019 0.00040 0.00021 2.82144 R18 2.03896 0.00180 -0.00084 0.00208 0.00125 2.04021 R19 2.82684 0.00009 -0.00008 0.00013 0.00005 2.82689 R20 2.30658 0.00062 -0.00018 0.00032 0.00013 2.30671 R21 2.64793 0.00006 -0.00004 0.00006 0.00001 2.64794 R22 2.64466 0.00016 -0.00009 0.00016 0.00006 2.64473 R23 2.61749 0.00004 -0.00002 0.00005 0.00003 2.61752 R24 2.04478 0.00004 -0.00001 0.00004 0.00003 2.04481 R25 2.63473 0.00006 0.00001 0.00003 0.00003 2.63476 R26 2.04714 0.00008 -0.00004 0.00009 0.00005 2.04719 R27 2.62629 0.00012 -0.00006 0.00011 0.00006 2.62635 R28 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R29 2.62770 -0.00002 0.00004 -0.00003 0.00000 2.62770 R30 2.04677 0.00007 -0.00004 0.00009 0.00005 2.04682 R31 2.04278 0.00010 -0.00002 0.00011 0.00009 2.04287 A1 2.09502 -0.00002 0.00001 -0.00003 -0.00002 2.09500 A2 2.09471 0.00002 -0.00004 0.00005 0.00001 2.09473 A3 2.09345 -0.00000 0.00003 -0.00002 0.00001 2.09346 A4 2.09304 0.00001 0.00004 -0.00001 0.00003 2.09307 A5 2.09545 -0.00000 -0.00005 0.00003 -0.00002 2.09542 A6 2.09470 -0.00001 0.00001 -0.00001 -0.00001 2.09469 A7 2.09620 0.00001 -0.00005 0.00004 -0.00001 2.09619 A8 2.09709 0.00000 0.00002 -0.00002 0.00001 2.09710 A9 2.08989 -0.00001 0.00003 -0.00003 0.00000 2.08989 A10 2.10215 -0.00001 -0.00002 0.00000 -0.00002 2.10213 A11 2.07141 -0.00002 0.00014 -0.00009 0.00005 2.07145 A12 2.10959 0.00003 -0.00011 0.00009 -0.00003 2.10956 A13 2.07470 -0.00001 0.00011 -0.00007 0.00004 2.07474 A14 2.15352 0.00007 -0.00025 0.00020 -0.00005 2.15347 A15 2.05494 -0.00006 0.00014 -0.00013 0.00001 2.05495 A16 2.10524 0.00002 -0.00009 0.00008 -0.00001 2.10523 A17 2.11383 -0.00002 0.00004 -0.00006 -0.00002 2.11381 A18 2.06412 0.00000 0.00005 -0.00002 0.00003 2.06415 A19 2.08085 -0.00004 -0.00017 0.00001 -0.00016 2.08069 A20 2.10446 -0.00008 0.00015 -0.00019 -0.00004 2.10442 A21 2.09787 0.00012 0.00002 0.00018 0.00020 2.09808 A22 2.11418 -0.00040 0.00050 -0.00083 -0.00033 2.11385 A23 2.10462 0.00008 -0.00050 0.00032 -0.00019 2.10443 A24 2.06437 0.00032 0.00000 0.00052 0.00052 2.06489 A25 2.11418 -0.00040 0.00050 -0.00083 -0.00033 2.11385 A26 2.06437 0.00032 0.00000 0.00052 0.00052 2.06489 A27 2.10462 0.00008 -0.00050 0.00032 -0.00019 2.10443 A28 2.08085 -0.00004 -0.00017 0.00001 -0.00016 2.08069 A29 2.09787 0.00012 0.00002 0.00018 0.00020 2.09808 A30 2.10446 -0.00008 0.00015 -0.00019 -0.00004 2.10442 A31 2.05494 -0.00006 0.00014 -0.00013 0.00001 2.05495 A32 2.15352 0.00007 -0.00025 0.00020 -0.00005 2.15347 A33 2.07470 -0.00001 0.00011 -0.00007 0.00004 2.07474 A34 2.10524 0.00002 -0.00009 0.00008 -0.00001 2.10523 A35 2.06412 0.00000 0.00005 -0.00002 0.00003 2.06415 A36 2.11383 -0.00002 0.00004 -0.00006 -0.00002 2.11381 A37 2.09502 -0.00002 0.00001 -0.00003 -0.00002 2.09500 A38 2.09345 -0.00000 0.00003 -0.00002 0.00001 2.09346 A39 2.09471 0.00002 -0.00004 0.00005 0.00001 2.09473 A40 2.09304 0.00001 0.00004 -0.00001 0.00003 2.09307 A41 2.09545 -0.00000 -0.00005 0.00003 -0.00002 2.09542 A42 2.09470 -0.00001 0.00001 -0.00001 -0.00001 2.09469 A43 2.09620 0.00001 -0.00005 0.00004 -0.00001 2.09619 A44 2.09709 0.00000 0.00002 -0.00002 0.00001 2.09710 A45 2.08989 -0.00001 0.00003 -0.00003 0.00000 2.08989 A46 2.10215 -0.00001 -0.00002 0.00000 -0.00002 2.10213 A47 2.10959 0.00003 -0.00011 0.00009 -0.00003 2.10956 A48 2.07141 -0.00002 0.00014 -0.00009 0.00005 2.07145 D1 -0.00004 -0.00001 0.00003 -0.00013 -0.00010 -0.00014 D2 3.14075 0.00000 0.00003 -0.00005 -0.00002 3.14073 D3 -3.13920 -0.00004 0.00038 -0.00076 -0.00038 -3.13958 D4 0.00159 -0.00003 0.00038 -0.00068 -0.00030 0.00129 D5 0.00420 -0.00000 0.00038 -0.00007 0.00031 0.00451 D6 -3.13830 0.00001 0.00017 0.00027 0.00043 -3.13787 D7 -3.13982 0.00004 0.00004 0.00055 0.00059 -3.13923 D8 0.00086 0.00005 -0.00018 0.00089 0.00071 0.00157 D9 -0.00450 0.00002 -0.00032 0.00025 -0.00007 -0.00457 D10 3.13843 -0.00001 -0.00025 -0.00006 -0.00032 3.13812 D11 3.13789 0.00001 -0.00032 0.00017 -0.00015 3.13775 D12 -0.00235 -0.00002 -0.00025 -0.00014 -0.00040 -0.00275 D13 0.00492 -0.00003 0.00020 -0.00017 0.00002 0.00494 D14 3.13736 -0.00002 -0.00033 -0.00020 -0.00053 3.13683 D15 -3.13801 -0.00000 0.00013 0.00014 0.00027 -3.13774 D16 -0.00557 0.00001 -0.00040 0.00012 -0.00029 -0.00586 D17 -0.00080 0.00002 0.00021 -0.00003 0.00018 -0.00062 D18 3.13358 -0.00002 -0.00040 -0.00047 -0.00087 3.13271 D19 -3.13304 0.00002 0.00075 0.00000 0.00075 -3.13229 D20 0.00134 -0.00002 0.00014 -0.00044 -0.00030 0.00104 D21 -0.00377 -0.00001 -0.00050 0.00015 -0.00035 -0.00411 D22 3.13871 -0.00002 -0.00029 -0.00018 -0.00047 3.13824 D23 -3.13855 0.00003 0.00008 0.00057 0.00065 -3.13791 D24 0.00393 0.00002 0.00028 0.00024 0.00052 0.00445 D25 0.08717 0.00007 0.00681 0.00015 0.00696 0.09413 D26 -3.05790 0.00007 0.00794 0.00003 0.00798 -3.04992 D27 -3.06156 0.00003 0.00620 -0.00028 0.00592 -3.05564 D28 0.07655 0.00003 0.00734 -0.00040 0.00694 0.08349 D29 -3.07293 0.00003 0.00349 0.00050 0.00399 -3.06893 D30 0.07377 0.00003 0.00416 0.00042 0.00458 0.07835 D31 0.07213 0.00003 0.00236 0.00062 0.00298 0.07511 D32 -3.06435 0.00004 0.00303 0.00054 0.00357 -3.06079 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.00499 0.00001 0.00066 -0.00008 0.00057 0.00557 D35 -0.00499 -0.00001 -0.00066 0.00008 -0.00057 -0.00557 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 3.07293 -0.00003 -0.00349 -0.00050 -0.00399 3.06893 D38 -0.07213 -0.00003 -0.00236 -0.00062 -0.00298 -0.07511 D39 -0.07377 -0.00003 -0.00416 -0.00042 -0.00458 -0.07835 D40 3.06435 -0.00004 -0.00303 -0.00054 -0.00357 3.06079 D41 3.06156 -0.00003 -0.00620 0.00028 -0.00592 3.05564 D42 -0.08717 -0.00007 -0.00681 -0.00015 -0.00696 -0.09413 D43 -0.07655 -0.00003 -0.00734 0.00040 -0.00694 -0.08349 D44 3.05790 -0.00007 -0.00794 -0.00003 -0.00798 3.04992 D45 3.13855 -0.00003 -0.00008 -0.00057 -0.00065 3.13791 D46 -0.00393 -0.00002 -0.00028 -0.00024 -0.00052 -0.00445 D47 0.00377 0.00001 0.00050 -0.00015 0.00035 0.00411 D48 -3.13871 0.00002 0.00029 0.00018 0.00047 -3.13824 D49 -3.13358 0.00002 0.00040 0.00047 0.00087 -3.13271 D50 -0.00134 0.00002 -0.00014 0.00044 0.00030 -0.00104 D51 0.00080 -0.00002 -0.00021 0.00003 -0.00018 0.00062 D52 3.13304 -0.00002 -0.00075 -0.00000 -0.00075 3.13229 D53 -0.00420 0.00000 -0.00038 0.00007 -0.00031 -0.00451 D54 3.13982 -0.00004 -0.00004 -0.00055 -0.00059 3.13923 D55 3.13830 -0.00001 -0.00017 -0.00027 -0.00043 3.13787 D56 -0.00086 -0.00005 0.00018 -0.00089 -0.00071 -0.00157 D57 0.00004 0.00001 -0.00003 0.00013 0.00010 0.00014 D58 -3.14075 -0.00000 -0.00003 0.00005 0.00002 -3.14073 D59 3.13920 0.00004 -0.00038 0.00076 0.00038 3.13958 D60 -0.00159 0.00003 -0.00038 0.00068 0.00030 -0.00129 D61 0.00450 -0.00002 0.00032 -0.00025 0.00007 0.00457 D62 -3.13843 0.00001 0.00025 0.00006 0.00032 -3.13812 D63 -3.13789 -0.00001 0.00032 -0.00017 0.00015 -3.13775 D64 0.00235 0.00002 0.00025 0.00014 0.00040 0.00275 D65 -0.00492 0.00003 -0.00020 0.00017 -0.00002 -0.00494 D66 -3.13736 0.00002 0.00033 0.00020 0.00053 -3.13683 D67 3.13801 0.00000 -0.00013 -0.00014 -0.00027 3.13774 D68 0.00557 -0.00001 0.00040 -0.00012 0.00029 0.00586 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.023110 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-5.490659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002192 -0.017018 0.000249 2 6 0 0.004423 -0.006998 1.394465 3 6 0 1.209938 0.014848 2.085703 4 6 0 2.413331 0.021223 1.389030 5 6 0 2.422579 0.011723 -0.010437 6 6 0 1.200102 -0.005047 -0.695062 7 1 0 1.218674 -0.009086 -1.776963 8 6 0 3.676878 0.028855 -0.825447 9 6 0 4.996710 -0.064924 -0.133763 10 6 0 6.139750 0.029360 -0.814417 11 6 0 7.459582 -0.064419 -0.122733 12 6 0 8.713881 -0.047288 -0.937743 13 6 0 9.936358 -0.030517 -0.253117 14 6 0 11.134269 -0.018546 -0.948429 15 6 0 11.132037 -0.028567 -2.342645 16 6 0 9.926522 -0.050413 -3.033883 17 6 0 8.723129 -0.056788 -2.337210 18 1 0 7.799082 -0.078397 -2.897852 19 1 0 9.920464 -0.061512 -4.116937 20 1 0 12.068989 -0.020016 -2.887009 21 1 0 12.073077 -0.003407 -0.408051 22 1 0 9.917786 -0.026479 0.828783 23 8 0 7.510707 -0.151311 1.093757 24 1 0 6.088835 0.181087 -1.882122 25 1 0 5.047625 -0.216652 0.933942 26 8 0 3.625753 0.115746 -2.041937 27 1 0 3.337378 0.042832 1.949672 28 1 0 1.215996 0.025947 3.168758 29 1 0 -0.932529 -0.015549 1.938829 30 1 0 -0.936617 -0.032158 -0.540129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394254 0.000000 3 C 2.410143 1.389804 0.000000 4 C 2.782763 2.409079 1.390520 0.000000 5 C 2.420582 2.796709 2.421634 1.399530 0.000000 6 C 1.385132 2.407442 2.780854 2.411650 1.401229 7 H 2.153689 3.395934 3.862750 3.384026 2.137858 8 C 3.766590 4.291413 3.815859 2.549611 1.495928 9 C 4.996545 5.221280 4.389992 3.000027 2.578223 10 C 6.191564 6.520945 5.719611 4.329139 3.803164 11 C 7.458555 7.608192 6.628840 5.268530 5.038830 12 C 8.762093 9.016400 8.090379 6.716807 6.359548 13 C 9.937406 10.067692 9.034519 7.700342 7.517816 14 C 11.172427 11.373775 10.377832 9.028845 8.762093 15 C 11.373775 11.738409 10.865551 9.483866 9.016400 16 C 10.377832 10.865551 10.109067 8.718677 8.090379 17 C 9.028845 9.483866 8.718677 7.328336 6.716807 18 H 8.318309 8.898640 8.262041 6.884301 6.103447 19 H 10.738964 11.344885 10.693542 9.310187 8.549093 20 H 12.407412 12.801756 11.943536 10.560206 10.066226 21 H 12.077796 12.202519 11.145713 9.825518 9.658697 22 H 9.950155 9.929509 8.798191 7.525490 7.542140 23 O 7.588913 7.513691 6.380537 5.108836 5.209114 24 H 6.374150 6.913137 6.290859 4.922938 4.119869 25 H 5.134982 5.068523 4.013475 2.683877 2.799084 26 O 4.161531 4.993792 4.783696 3.640114 2.363353 27 H 3.863586 3.379249 2.131968 1.081041 2.163296 28 H 3.393319 2.148745 1.083128 2.145009 3.400489 29 H 2.152161 1.083644 2.147711 3.390931 3.880352 30 H 1.083327 2.151475 3.391888 3.866090 3.400985 6 7 8 9 10 6 C 0.000000 7 H 1.082068 0.000000 8 C 2.480437 2.636207 0.000000 9 C 3.838342 4.120289 1.493043 0.000000 10 C 4.941210 5.014476 2.462897 1.333687 0.000000 11 C 6.285871 6.456661 3.848552 2.462897 1.493043 12 C 7.517816 7.542140 5.038830 3.803164 2.578223 13 C 8.747464 8.849892 6.285871 4.941210 3.838342 14 C 9.937406 9.950155 7.458555 6.191564 4.996545 15 C 10.067692 9.929509 7.608192 6.520945 5.221280 16 C 9.034519 8.798191 6.628840 5.719611 4.389992 17 C 7.700342 7.525490 5.268530 4.329139 3.000027 18 H 6.957313 6.675550 4.615076 3.936199 2.665651 19 H 9.367878 9.011070 7.058643 6.333171 5.020826 20 H 11.087721 10.906955 8.641756 7.589435 6.281238 21 H 10.876762 10.940384 8.406629 7.081948 5.947316 22 H 8.849892 9.081011 6.456661 5.014476 4.120289 23 O 6.560869 6.917438 4.291160 2.799009 2.356542 24 H 5.034229 4.875007 2.637664 2.076059 1.079633 25 H 4.183523 4.696058 2.243807 1.079633 2.076059 26 O 2.777129 2.424834 1.220660 2.356542 2.799009 27 H 3.400714 4.287121 2.795843 2.665651 3.936199 28 H 3.863977 4.945845 4.691441 5.020826 6.333171 29 H 3.389042 4.293580 5.374926 6.281238 7.589435 30 H 2.142500 2.485069 4.622712 5.947316 7.081948 11 12 13 14 15 11 C 0.000000 12 C 1.495928 0.000000 13 C 2.480437 1.401229 0.000000 14 C 3.766590 2.420582 1.385132 0.000000 15 C 4.291413 2.796709 2.407442 1.394254 0.000000 16 C 3.815859 2.421634 2.780854 2.410143 1.389804 17 C 2.549611 1.399530 2.411650 2.782763 2.409079 18 H 2.795843 2.163296 3.400714 3.863586 3.379249 19 H 4.691441 3.400489 3.863977 3.393319 2.148745 20 H 5.374926 3.880352 3.389042 2.152161 1.083644 21 H 4.622712 3.400985 2.142500 1.083327 2.151475 22 H 2.636207 2.137858 1.082068 2.153689 3.395934 23 O 1.220660 2.363353 2.777129 4.161531 4.993792 24 H 2.243807 2.799084 4.183523 5.134982 5.068523 25 H 2.637664 4.119869 5.034229 6.374150 6.913137 26 O 4.291160 5.209114 6.560869 7.588913 7.513691 27 H 4.615076 6.103447 6.957313 8.318309 8.898640 28 H 7.058643 8.549093 9.367878 10.738964 11.344885 29 H 8.641756 10.066226 11.087721 12.407412 12.801756 30 H 8.406629 9.658697 10.876762 12.077796 12.202519 16 17 18 19 20 16 C 0.000000 17 C 1.390520 0.000000 18 H 2.131968 1.081041 0.000000 19 H 1.083128 2.145009 2.446777 0.000000 20 H 2.147711 3.390931 4.270320 2.476006 0.000000 21 H 3.391888 3.866090 4.946894 4.288701 2.479017 22 H 3.862750 3.384026 4.287121 4.945845 4.293580 23 O 4.783696 3.640114 4.002676 5.741631 6.053236 24 H 4.013475 2.683877 2.005987 4.442369 6.067329 25 H 6.290859 4.922938 4.719351 7.019973 7.996117 26 O 6.380537 5.108836 4.264617 6.630267 8.486508 27 H 8.262041 6.884301 6.589384 8.952746 9.981907 28 H 10.693542 9.310187 8.952746 11.351510 12.428270 29 H 11.943536 10.560206 9.981907 12.428270 13.868245 30 H 11.145713 9.825518 9.048394 11.431125 13.215664 21 22 23 24 25 21 H 0.000000 22 H 2.485069 0.000000 23 O 4.805467 2.424834 0.000000 24 H 6.165880 4.696058 3.314825 0.000000 25 H 7.155654 4.875007 2.469126 3.028619 0.000000 26 O 8.604712 6.917438 4.999677 2.469126 3.314825 27 H 9.048394 6.675550 4.264617 4.719351 2.005987 28 H 11.431125 9.011070 6.630267 7.019973 4.442369 29 H 13.215664 10.906955 8.486508 7.996117 6.067329 30 H 13.010395 10.940384 8.604712 7.155654 6.165880 26 27 28 29 30 26 O 0.000000 27 H 4.002676 0.000000 28 H 5.741631 2.446777 0.000000 29 H 6.053236 4.270320 2.476006 0.000000 30 H 4.805467 4.946894 4.288701 2.479017 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.566039 0.000764 0.474339 2 6 0 -5.563807 0.010784 1.868555 3 6 0 -4.358292 0.032631 2.559793 4 6 0 -3.154899 0.039006 1.863120 5 6 0 -3.145651 0.029505 0.463653 6 6 0 -4.368128 0.012735 -0.220972 7 1 0 -4.349556 0.008696 -1.302873 8 6 0 -1.891352 0.046637 -0.351357 9 6 0 -0.571520 -0.047142 0.340327 10 6 0 0.571520 0.047142 -0.340327 11 6 0 1.891352 -0.046637 0.351357 12 6 0 3.145651 -0.029505 -0.463653 13 6 0 4.368128 -0.012735 0.220972 14 6 0 5.566039 -0.000764 -0.474339 15 6 0 5.563807 -0.010784 -1.868555 16 6 0 4.358292 -0.032631 -2.559793 17 6 0 3.154899 -0.039006 -1.863120 18 1 0 2.230852 -0.060614 -2.423762 19 1 0 4.352234 -0.043729 -3.642847 20 1 0 6.500759 -0.002233 -2.412919 21 1 0 6.504847 0.014376 0.066039 22 1 0 4.349556 -0.008696 1.302873 23 8 0 1.942477 -0.133528 1.567847 24 1 0 0.520605 0.198869 -1.408032 25 1 0 -0.520605 -0.198869 1.408032 26 8 0 -1.942477 0.133528 -1.567847 27 1 0 -2.230852 0.060614 2.423762 28 1 0 -4.352234 0.043729 3.642847 29 1 0 -6.500759 0.002233 2.412919 30 1 0 -6.504847 -0.014376 -0.066039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5677639 0.1441595 0.1320583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.3796051538 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.02D-06 NBF= 279 279 NBsUse= 555 1.00D-06 EigRej= 7.93D-07 NBFU= 278 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000524 0.000000 0.000192 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583516337 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011356 0.000105605 0.000006415 2 6 -0.000075014 0.000031859 -0.000021727 3 6 0.000107283 -0.000078470 -0.000021928 4 6 -0.000094509 0.000111785 0.000086794 5 6 0.000006867 -0.000182953 -0.000052151 6 6 0.000022440 -0.000051330 0.000002422 7 1 -0.000009779 0.000033495 -0.000031261 8 6 0.000023392 0.000225119 0.000184408 9 6 -0.000680957 -0.000076390 -0.000106947 10 6 0.000680957 0.000076390 0.000106947 11 6 -0.000023392 -0.000225119 -0.000184408 12 6 -0.000006867 0.000182953 0.000052151 13 6 -0.000022440 0.000051330 -0.000002422 14 6 0.000011356 -0.000105605 -0.000006415 15 6 0.000075014 -0.000031859 0.000021727 16 6 -0.000107283 0.000078470 0.000021928 17 6 0.000094509 -0.000111785 -0.000086794 18 1 -0.000064050 -0.000000596 -0.000050961 19 1 -0.000002533 -0.000015463 -0.000056177 20 1 -0.000000789 -0.000012848 -0.000005145 21 1 0.000042540 0.000079017 0.000037227 22 1 0.000009779 -0.000033495 0.000031261 23 8 0.000087097 0.000024253 0.000483019 24 1 0.000012336 0.000235022 -0.001321572 25 1 -0.000012336 -0.000235022 0.001321572 26 8 -0.000087097 -0.000024253 -0.000483019 27 1 0.000064050 0.000000596 0.000050961 28 1 0.000002533 0.000015463 0.000056177 29 1 0.000000789 0.000012848 0.000005145 30 1 -0.000042540 -0.000079017 -0.000037227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321572 RMS 0.000246598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339411 RMS 0.000202614 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-05 DEPred=-5.49D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 3.9157D-01 6.8548D-02 Trust test= 1.82D+00 RLast= 2.28D-02 DXMaxT set to 2.33D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00816 0.00832 0.00839 0.00849 Eigenvalues --- 0.01692 0.01692 0.01859 0.01866 0.02097 Eigenvalues --- 0.02098 0.02145 0.02148 0.02174 0.02176 Eigenvalues --- 0.02184 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02228 0.02237 0.02250 Eigenvalues --- 0.02931 0.05223 0.15945 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16151 0.21580 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22012 Eigenvalues --- 0.23465 0.23473 0.24823 0.24999 0.25000 Eigenvalues --- 0.25000 0.25011 0.25132 0.32741 0.32776 Eigenvalues --- 0.33041 0.33088 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35571 0.35592 0.35595 0.35735 Eigenvalues --- 0.35735 0.35786 0.35852 0.37210 0.42027 Eigenvalues --- 0.42042 0.42510 0.42522 0.45940 0.45950 Eigenvalues --- 0.46256 0.46334 0.47107 0.47120 0.47840 Eigenvalues --- 0.47840 0.58237 0.94219 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.79541825D-05. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.65908 0.00000 -0.52198 -2.00000 0.86290 Iteration 1 RMS(Cart)= 0.08454791 RMS(Int)= 0.00466017 Iteration 2 RMS(Cart)= 0.00605288 RMS(Int)= 0.00002082 Iteration 3 RMS(Cart)= 0.00004287 RMS(Int)= 0.00001503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001503 ClnCor: largest displacement from symmetrization is 4.00D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 0.00004 0.00021 -0.00001 0.00019 2.63495 R2 2.61752 0.00004 -0.00006 0.00033 0.00027 2.61779 R3 2.04719 0.00006 -0.00003 0.00018 0.00015 2.04734 R4 2.62635 0.00010 -0.00009 0.00035 0.00025 2.62660 R5 2.04779 0.00000 0.00001 0.00002 0.00002 2.04781 R6 2.62770 -0.00003 0.00022 -0.00009 0.00013 2.62783 R7 2.04682 0.00006 -0.00003 0.00017 0.00014 2.04695 R8 2.64473 0.00012 -0.00022 -0.00009 -0.00030 2.64443 R9 2.04287 0.00008 0.00013 0.00074 0.00087 2.04374 R10 2.64794 0.00004 -0.00015 -0.00023 -0.00037 2.64757 R11 2.82689 0.00005 -0.00024 -0.00020 -0.00045 2.82645 R12 2.04481 0.00003 0.00008 0.00011 0.00019 2.04500 R13 2.82144 0.00021 -0.00043 0.00121 0.00078 2.82223 R14 2.30671 0.00048 -0.00057 0.00057 -0.00000 2.30671 R15 2.52030 0.00118 -0.00038 0.00186 0.00147 2.52178 R16 2.04021 0.00134 0.00010 0.00452 0.00462 2.04483 R17 2.82144 0.00021 -0.00043 0.00121 0.00078 2.82223 R18 2.04021 0.00134 0.00010 0.00452 0.00462 2.04483 R19 2.82689 0.00005 -0.00024 -0.00020 -0.00045 2.82645 R20 2.30671 0.00048 -0.00057 0.00057 -0.00000 2.30671 R21 2.64794 0.00004 -0.00015 -0.00023 -0.00037 2.64757 R22 2.64473 0.00012 -0.00022 -0.00009 -0.00030 2.64443 R23 2.61752 0.00004 -0.00006 0.00033 0.00027 2.61779 R24 2.04481 0.00003 0.00008 0.00011 0.00019 2.04500 R25 2.63476 0.00004 0.00021 -0.00001 0.00019 2.63495 R26 2.04719 0.00006 -0.00003 0.00018 0.00015 2.04734 R27 2.62635 0.00010 -0.00009 0.00035 0.00025 2.62660 R28 2.04779 0.00000 0.00001 0.00002 0.00002 2.04781 R29 2.62770 -0.00003 0.00022 -0.00009 0.00013 2.62783 R30 2.04682 0.00006 -0.00003 0.00017 0.00014 2.04695 R31 2.04287 0.00008 0.00013 0.00074 0.00087 2.04374 A1 2.09500 -0.00001 0.00001 -0.00009 -0.00009 2.09491 A2 2.09473 0.00002 -0.00013 -0.00006 -0.00018 2.09454 A3 2.09346 -0.00000 0.00012 0.00014 0.00027 2.09373 A4 2.09307 0.00001 0.00037 0.00013 0.00050 2.09357 A5 2.09542 0.00000 -0.00036 -0.00011 -0.00047 2.09495 A6 2.09469 -0.00001 -0.00001 -0.00002 -0.00003 2.09466 A7 2.09619 0.00001 -0.00036 -0.00005 -0.00040 2.09579 A8 2.09710 -0.00000 0.00020 -0.00008 0.00012 2.09722 A9 2.08989 -0.00001 0.00015 0.00014 0.00029 2.09018 A10 2.10213 -0.00001 -0.00023 -0.00028 -0.00052 2.10161 A11 2.07145 -0.00001 0.00079 0.00123 0.00198 2.07343 A12 2.10956 0.00002 -0.00059 -0.00104 -0.00166 2.10790 A13 2.07474 -0.00000 0.00074 0.00057 0.00129 2.07603 A14 2.15347 0.00004 -0.00138 -0.00193 -0.00335 2.15012 A15 2.05495 -0.00003 0.00060 0.00130 0.00185 2.05680 A16 2.10523 0.00001 -0.00055 -0.00032 -0.00087 2.10436 A17 2.11381 -0.00002 0.00012 -0.00008 0.00004 2.11384 A18 2.06415 0.00000 0.00043 0.00040 0.00083 2.06498 A19 2.08069 -0.00004 -0.00135 -0.00225 -0.00361 2.07708 A20 2.10442 -0.00005 0.00070 0.00036 0.00104 2.10546 A21 2.09808 0.00010 0.00067 0.00188 0.00253 2.10061 A22 2.11385 -0.00031 0.00138 -0.00060 0.00076 2.11461 A23 2.10443 0.00008 -0.00348 -0.00186 -0.00536 2.09908 A24 2.06489 0.00023 0.00207 0.00242 0.00446 2.06935 A25 2.11385 -0.00031 0.00138 -0.00060 0.00076 2.11461 A26 2.06489 0.00023 0.00207 0.00242 0.00446 2.06935 A27 2.10443 0.00008 -0.00348 -0.00186 -0.00536 2.09908 A28 2.08069 -0.00004 -0.00135 -0.00225 -0.00361 2.07708 A29 2.09808 0.00010 0.00067 0.00188 0.00253 2.10061 A30 2.10442 -0.00005 0.00070 0.00036 0.00104 2.10546 A31 2.05495 -0.00003 0.00060 0.00130 0.00185 2.05680 A32 2.15347 0.00004 -0.00138 -0.00193 -0.00335 2.15012 A33 2.07474 -0.00000 0.00074 0.00057 0.00129 2.07603 A34 2.10523 0.00001 -0.00055 -0.00032 -0.00087 2.10436 A35 2.06415 0.00000 0.00043 0.00040 0.00083 2.06498 A36 2.11381 -0.00002 0.00012 -0.00008 0.00004 2.11384 A37 2.09500 -0.00001 0.00001 -0.00009 -0.00009 2.09491 A38 2.09346 -0.00000 0.00012 0.00014 0.00027 2.09373 A39 2.09473 0.00002 -0.00013 -0.00006 -0.00018 2.09454 A40 2.09307 0.00001 0.00037 0.00013 0.00050 2.09357 A41 2.09542 0.00000 -0.00036 -0.00011 -0.00047 2.09495 A42 2.09469 -0.00001 -0.00001 -0.00002 -0.00003 2.09466 A43 2.09619 0.00001 -0.00036 -0.00005 -0.00040 2.09579 A44 2.09710 -0.00000 0.00020 -0.00008 0.00012 2.09722 A45 2.08989 -0.00001 0.00015 0.00014 0.00029 2.09018 A46 2.10213 -0.00001 -0.00023 -0.00028 -0.00052 2.10161 A47 2.10956 0.00002 -0.00059 -0.00104 -0.00166 2.10790 A48 2.07145 -0.00001 0.00079 0.00123 0.00198 2.07343 D1 -0.00014 -0.00001 0.00015 -0.00162 -0.00148 -0.00162 D2 3.14073 0.00000 0.00074 -0.00212 -0.00139 3.13934 D3 -3.13958 -0.00004 0.00030 -0.00091 -0.00061 -3.14019 D4 0.00129 -0.00003 0.00089 -0.00141 -0.00052 0.00077 D5 0.00451 0.00000 0.00255 0.00493 0.00748 0.01198 D6 -3.13787 0.00001 0.00170 0.00589 0.00760 -3.13027 D7 -3.13923 0.00003 0.00239 0.00421 0.00661 -3.13263 D8 0.00157 0.00004 0.00155 0.00518 0.00673 0.00830 D9 -0.00457 0.00001 -0.00067 -0.00472 -0.00539 -0.00996 D10 3.13812 -0.00001 -0.00227 -0.00329 -0.00556 3.13256 D11 3.13775 0.00001 -0.00126 -0.00422 -0.00548 3.13227 D12 -0.00275 -0.00001 -0.00286 -0.00279 -0.00565 -0.00840 D13 0.00494 -0.00002 -0.00150 0.00780 0.00630 0.01125 D14 3.13683 -0.00002 -0.00384 -0.00351 -0.00735 3.12948 D15 -3.13774 0.00000 0.00009 0.00638 0.00647 -3.13127 D16 -0.00586 0.00001 -0.00224 -0.00493 -0.00718 -0.01304 D17 -0.00062 0.00001 0.00412 -0.00449 -0.00037 -0.00099 D18 3.13271 -0.00002 -0.00357 -0.01271 -0.01625 3.11646 D19 -3.13229 0.00001 0.00649 0.00706 0.01353 -3.11875 D20 0.00104 -0.00002 -0.00119 -0.00117 -0.00235 -0.00131 D21 -0.00411 -0.00001 -0.00464 -0.00187 -0.00653 -0.01064 D22 3.13824 -0.00002 -0.00382 -0.00281 -0.00665 3.13160 D23 -3.13791 0.00003 0.00260 0.00590 0.00853 -3.12938 D24 0.00445 0.00002 0.00343 0.00496 0.00841 0.01286 D25 0.09413 0.00010 0.05936 0.09558 0.15493 0.24907 D26 -3.04992 0.00003 0.05794 0.09084 0.14877 -2.90115 D27 -3.05564 0.00006 0.05176 0.08745 0.13921 -2.91643 D28 0.08349 -0.00001 0.05034 0.08270 0.13305 0.21654 D29 -3.06893 -0.00000 0.02363 0.04411 0.06776 -3.00118 D30 0.07835 0.00000 0.02846 0.05227 0.08071 0.15906 D31 0.07511 0.00007 0.02504 0.04884 0.07390 0.14902 D32 -3.06079 0.00007 0.02988 0.05700 0.08685 -2.97393 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00557 0.00001 0.00473 0.00799 0.01277 0.01833 D35 -0.00557 -0.00001 -0.00473 -0.00799 -0.01277 -0.01833 D36 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D37 3.06893 0.00000 -0.02363 -0.04411 -0.06776 3.00118 D38 -0.07511 -0.00007 -0.02504 -0.04884 -0.07390 -0.14902 D39 -0.07835 -0.00000 -0.02846 -0.05227 -0.08071 -0.15906 D40 3.06079 -0.00007 -0.02988 -0.05700 -0.08685 2.97393 D41 3.05564 -0.00006 -0.05176 -0.08745 -0.13921 2.91643 D42 -0.09413 -0.00010 -0.05936 -0.09558 -0.15493 -0.24907 D43 -0.08349 0.00001 -0.05034 -0.08270 -0.13305 -0.21654 D44 3.04992 -0.00003 -0.05794 -0.09084 -0.14877 2.90115 D45 3.13791 -0.00003 -0.00260 -0.00590 -0.00853 3.12938 D46 -0.00445 -0.00002 -0.00343 -0.00496 -0.00841 -0.01286 D47 0.00411 0.00001 0.00464 0.00187 0.00653 0.01064 D48 -3.13824 0.00002 0.00382 0.00281 0.00665 -3.13160 D49 -3.13271 0.00002 0.00357 0.01271 0.01625 -3.11646 D50 -0.00104 0.00002 0.00119 0.00117 0.00235 0.00131 D51 0.00062 -0.00001 -0.00412 0.00449 0.00037 0.00099 D52 3.13229 -0.00001 -0.00649 -0.00706 -0.01353 3.11875 D53 -0.00451 -0.00000 -0.00255 -0.00493 -0.00748 -0.01198 D54 3.13923 -0.00003 -0.00239 -0.00421 -0.00661 3.13263 D55 3.13787 -0.00001 -0.00170 -0.00589 -0.00760 3.13027 D56 -0.00157 -0.00004 -0.00155 -0.00518 -0.00673 -0.00830 D57 0.00014 0.00001 -0.00015 0.00162 0.00148 0.00162 D58 -3.14073 -0.00000 -0.00074 0.00212 0.00139 -3.13934 D59 3.13958 0.00004 -0.00030 0.00091 0.00061 3.14019 D60 -0.00129 0.00003 -0.00089 0.00141 0.00052 -0.00077 D61 0.00457 -0.00001 0.00067 0.00472 0.00539 0.00996 D62 -3.13812 0.00001 0.00227 0.00329 0.00556 -3.13256 D63 -3.13775 -0.00001 0.00126 0.00422 0.00548 -3.13227 D64 0.00275 0.00001 0.00286 0.00279 0.00565 0.00840 D65 -0.00494 0.00002 0.00150 -0.00780 -0.00630 -0.01125 D66 -3.13683 0.00002 0.00384 0.00351 0.00735 -3.12948 D67 3.13774 -0.00000 -0.00009 -0.00638 -0.00647 3.13127 D68 0.00586 -0.00001 0.00224 0.00493 0.00718 0.01304 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.452890 0.001800 NO RMS Displacement 0.085508 0.001200 NO Predicted change in Energy=-4.488013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008522 -0.064966 0.001017 2 6 0 0.011751 -0.022784 1.394728 3 6 0 1.216150 0.058161 2.083780 4 6 0 2.418288 0.085151 1.385298 5 6 0 2.425927 0.044803 -0.013473 6 6 0 1.204650 -0.024301 -0.696559 7 1 0 1.222095 -0.045506 -1.778380 8 6 0 3.679425 0.101954 -0.827455 9 6 0 4.992852 -0.116268 -0.150916 10 6 0 6.143608 0.080704 -0.797264 11 6 0 7.457035 -0.137519 -0.120725 12 6 0 8.710533 -0.080368 -0.934707 13 6 0 9.931810 -0.011264 -0.251621 14 6 0 11.127938 0.029402 -0.949197 15 6 0 11.124709 -0.012780 -2.342908 16 6 0 9.920310 -0.093725 -3.031960 17 6 0 8.718172 -0.120716 -2.333477 18 1 0 7.793840 -0.195411 -2.889962 19 1 0 9.914255 -0.135138 -4.114351 20 1 0 12.060484 0.016918 -2.888578 21 1 0 12.066266 0.091182 -0.411147 22 1 0 9.914365 0.009942 0.830200 23 8 0 7.504494 -0.350123 1.080339 24 1 0 6.108756 0.420746 -1.823931 25 1 0 5.027704 -0.456311 0.875751 26 8 0 3.631967 0.314558 -2.028519 27 1 0 3.342620 0.159847 1.941782 28 1 0 1.222205 0.099573 3.166171 29 1 0 -0.924024 -0.052482 1.940398 30 1 0 -0.929806 -0.126747 -0.537033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394353 0.000000 3 C 2.410690 1.389936 0.000000 4 C 2.783117 2.408975 1.390590 0.000000 5 C 2.419939 2.795683 2.421200 1.399373 0.000000 6 C 1.385276 2.407591 2.781585 2.412265 1.401035 7 H 2.153925 3.396184 3.863555 3.384790 2.138285 8 C 3.766930 4.290162 3.813782 2.546964 1.495691 9 C 4.986909 5.216237 4.391784 3.004814 2.575644 10 C 6.188518 6.512696 5.707956 4.317592 3.799575 11 C 7.449861 7.598817 6.621690 5.263712 5.035553 12 C 8.752189 9.005465 8.080608 6.708366 6.353001 13 C 9.926648 10.055753 9.023394 7.690371 7.509869 14 C 11.160341 11.360736 10.365487 9.017260 8.752189 15 C 11.360736 11.724669 10.852656 9.471583 9.005465 16 C 10.365487 10.852656 10.097339 8.707726 8.080608 17 C 9.017260 9.471583 8.707726 7.318485 6.708366 18 H 8.305779 8.885341 8.250359 6.874091 6.094784 19 H 10.726823 11.332351 10.682286 9.299688 8.539593 20 H 12.393799 12.787504 11.930030 10.547161 10.054437 21 H 12.065796 12.189565 11.133317 9.813803 9.648649 22 H 9.940768 9.918746 8.788215 7.516978 7.535894 23 O 7.578644 7.506476 6.380976 5.113898 5.210013 24 H 6.385860 6.908687 6.272102 4.902176 4.120961 25 H 5.109843 5.061331 4.031372 2.713277 2.794831 26 O 4.170420 4.993835 4.776286 3.630398 2.363834 27 H 3.864365 3.380430 2.133630 1.081501 2.162541 28 H 3.393862 2.148995 1.083200 2.145305 3.400307 29 H 2.151975 1.083656 2.147823 3.390888 3.879335 30 H 1.083408 2.151520 3.392341 3.866521 3.400659 6 7 8 9 10 6 C 0.000000 7 H 1.082169 0.000000 8 C 2.481448 2.639029 0.000000 9 C 3.828401 4.107585 1.493458 0.000000 10 C 4.941100 5.019941 2.464459 1.334467 0.000000 11 C 6.279866 6.452190 3.850604 2.464459 1.493458 12 C 7.509869 7.535894 5.035553 3.799575 2.575644 13 C 8.738504 8.842584 6.279866 4.941100 3.828401 14 C 9.926648 9.940768 7.449861 6.188518 4.986909 15 C 10.055753 9.918746 7.598817 6.512696 5.216237 16 C 9.023394 8.788215 6.621690 5.707956 4.391784 17 C 7.690371 7.516978 5.263712 4.317592 3.004814 18 H 6.946778 6.666777 4.612025 3.918440 2.679346 19 H 9.356859 9.001024 7.052163 6.318970 5.026673 20 H 11.075006 10.895279 8.631199 7.580498 6.275913 21 H 10.865978 10.930875 8.397173 7.081238 5.935240 22 H 8.842584 9.075423 6.452190 5.019941 4.107585 23 O 6.553743 6.908950 4.298279 2.806959 2.358604 24 H 5.051662 4.909065 2.645041 2.081491 1.082076 25 H 4.156264 4.657878 2.242861 1.082076 2.081491 26 O 2.789410 2.449428 1.220659 2.358604 2.806959 27 H 3.400834 4.287003 2.790245 2.679346 3.918440 28 H 3.864756 4.946679 4.689029 5.026673 6.318970 29 H 3.389040 4.293621 5.373695 6.275913 7.580498 30 H 2.142859 2.485602 4.624030 5.935240 7.081238 11 12 13 14 15 11 C 0.000000 12 C 1.495691 0.000000 13 C 2.481448 1.401035 0.000000 14 C 3.766930 2.419939 1.385276 0.000000 15 C 4.290162 2.795683 2.407591 1.394353 0.000000 16 C 3.813782 2.421200 2.781585 2.410690 1.389936 17 C 2.546964 1.399373 2.412265 2.783117 2.408975 18 H 2.790245 2.162541 3.400834 3.864365 3.380430 19 H 4.689029 3.400307 3.864756 3.393862 2.148995 20 H 5.373695 3.879335 3.389040 2.151975 1.083656 21 H 4.624030 3.400659 2.142859 1.083408 2.151520 22 H 2.639029 2.138285 1.082169 2.153925 3.396184 23 O 1.220659 2.363834 2.789410 4.170420 4.993835 24 H 2.242861 2.794831 4.156264 5.109843 5.061331 25 H 2.645041 4.120961 5.051662 6.385860 6.908687 26 O 4.298279 5.210013 6.553743 7.578644 7.506476 27 H 4.612025 6.094784 6.946778 8.305779 8.885341 28 H 7.052163 8.539593 9.356859 10.726823 11.332351 29 H 8.631199 10.054437 11.075006 12.393799 12.787504 30 H 8.397173 9.648649 10.865978 12.065796 12.189565 16 17 18 19 20 16 C 0.000000 17 C 1.390590 0.000000 18 H 2.133630 1.081501 0.000000 19 H 1.083200 2.145305 2.449269 0.000000 20 H 2.147823 3.390888 4.271924 2.476275 0.000000 21 H 3.392341 3.866521 4.947755 4.289066 2.478550 22 H 3.863555 3.384790 4.287003 4.946679 4.293621 23 O 4.776286 3.630398 3.983836 5.730443 6.053434 24 H 4.031372 2.713277 2.087003 4.476255 6.059671 25 H 6.272102 4.902176 4.679762 6.991613 7.990876 26 O 6.380976 5.113898 4.280578 6.634762 8.477511 27 H 8.250359 6.874091 6.579159 8.941485 9.967646 28 H 10.682286 9.299688 8.941485 11.340760 12.415116 29 H 11.930030 10.547161 9.967646 12.415116 13.853565 30 H 11.133317 9.813803 9.035651 11.418885 13.202198 21 22 23 24 25 21 H 0.000000 22 H 2.485602 0.000000 23 O 4.819652 2.449428 0.000000 24 H 6.131598 4.657878 3.313172 0.000000 25 H 7.176155 4.909065 2.487492 3.037463 0.000000 26 O 8.590878 6.908950 5.010316 2.487492 3.313172 27 H 9.035651 6.666777 4.280578 4.679762 2.087003 28 H 11.418885 9.001024 6.634762 6.991613 4.476255 29 H 13.202198 10.895279 8.477511 7.990876 6.059671 30 H 12.998508 10.930875 8.590878 7.176155 6.131598 26 27 28 29 30 26 O 0.000000 27 H 3.983836 0.000000 28 H 5.730443 2.449269 0.000000 29 H 6.053434 4.271924 2.476275 0.000000 30 H 4.819652 4.947755 4.289066 2.478550 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.559708 -0.047184 0.475107 2 6 0 -5.556479 -0.005002 1.868818 3 6 0 -4.352080 0.075943 2.557870 4 6 0 -3.149942 0.102934 1.859388 5 6 0 -3.142303 0.062585 0.460617 6 6 0 -4.363580 -0.006519 -0.222469 7 1 0 -4.346135 -0.027724 -1.304290 8 6 0 -1.888805 0.119737 -0.353365 9 6 0 -0.575378 -0.098486 0.323174 10 6 0 0.575378 0.098486 -0.323174 11 6 0 1.888805 -0.119737 0.353365 12 6 0 3.142303 -0.062585 -0.460617 13 6 0 4.363580 0.006519 0.222469 14 6 0 5.559708 0.047184 -0.475107 15 6 0 5.556479 0.005002 -1.868818 16 6 0 4.352080 -0.075943 -2.557870 17 6 0 3.149942 -0.102934 -1.859388 18 1 0 2.225610 -0.177629 -2.415872 19 1 0 4.346025 -0.117355 -3.640261 20 1 0 6.492254 0.034700 -2.414488 21 1 0 6.498036 0.108964 0.062943 22 1 0 4.346135 0.027724 1.304290 23 8 0 1.936263 -0.332341 1.554429 24 1 0 0.540526 0.438529 -1.349841 25 1 0 -0.540526 -0.438529 1.349841 26 8 0 -1.936263 0.332341 -1.554429 27 1 0 -2.225610 0.177629 2.415872 28 1 0 -4.346025 0.117355 3.640261 29 1 0 -6.492254 -0.034700 2.414488 30 1 0 -6.498036 -0.108964 -0.062943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597724 0.1443714 0.1324148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.3575472195 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.46D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.51D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999926 -0.011360 0.000028 0.004334 Ang= -1.39 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) 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. SCF Done: E(RB3LYP) = -767.583511103 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000134386 0.000055301 0.000194576 2 6 -0.000137352 -0.000063347 -0.000193673 3 6 0.000211184 -0.000043928 -0.000081668 4 6 0.000038602 0.000111611 -0.000049667 5 6 -0.000256067 -0.000032666 -0.000248510 6 6 0.000293478 -0.000008444 0.000006206 7 1 -0.000060849 0.000012378 -0.000033923 8 6 -0.000135550 0.000471942 0.000194062 9 6 -0.000115933 -0.000423020 0.000159060 10 6 0.000115933 0.000423020 -0.000159060 11 6 0.000135550 -0.000471942 -0.000194062 12 6 0.000256067 0.000032666 0.000248510 13 6 -0.000293478 0.000008444 -0.000006206 14 6 0.000134386 -0.000055301 -0.000194576 15 6 0.000137352 0.000063347 0.000193673 16 6 -0.000211184 0.000043928 0.000081668 17 6 -0.000038602 -0.000111611 0.000049667 18 1 -0.000452584 0.000223145 0.000076576 19 1 0.000003324 -0.000004353 -0.000008281 20 1 -0.000019028 -0.000046995 -0.000010257 21 1 -0.000016945 0.000042308 0.000018888 22 1 0.000060849 -0.000012378 0.000033923 23 8 0.000062448 0.000241244 0.000063766 24 1 0.000209768 -0.000143224 -0.000242970 25 1 -0.000209768 0.000143224 0.000242970 26 8 -0.000062448 -0.000241244 -0.000063766 27 1 0.000452584 -0.000223145 -0.000076576 28 1 -0.000003324 0.000004353 0.000008281 29 1 0.000019028 0.000046995 0.000010257 30 1 0.000016945 -0.000042308 -0.000018888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471942 RMS 0.000173876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141706 RMS 0.000265539 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= 5.23D-06 DEPred=-4.49D-05 R=-1.17D-01 Trust test=-1.17D-01 RLast= 4.67D-01 DXMaxT set to 1.16D-01 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00816 0.00832 0.00847 0.00849 Eigenvalues --- 0.01693 0.01698 0.01873 0.01885 0.02097 Eigenvalues --- 0.02107 0.02148 0.02159 0.02174 0.02177 Eigenvalues --- 0.02184 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02228 0.02237 0.02252 Eigenvalues --- 0.02931 0.05189 0.15988 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.16152 0.21573 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.22011 Eigenvalues --- 0.23472 0.23532 0.24993 0.24999 0.25000 Eigenvalues --- 0.25008 0.25061 0.26795 0.32776 0.32933 Eigenvalues --- 0.33041 0.33167 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35571 0.35592 0.35595 0.35734 Eigenvalues --- 0.35735 0.35815 0.35852 0.36869 0.42022 Eigenvalues --- 0.42144 0.42514 0.42542 0.45948 0.45950 Eigenvalues --- 0.46256 0.46352 0.47120 0.47145 0.47840 Eigenvalues --- 0.47843 0.58091 0.94226 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.73604992D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49234 0.50766 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.05937178 RMS(Int)= 0.00222309 Iteration 2 RMS(Cart)= 0.00284582 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 -0.00004 -0.00010 -0.00001 -0.00011 2.63484 R2 2.61779 0.00013 -0.00014 0.00010 -0.00004 2.61776 R3 2.04734 -0.00000 -0.00008 0.00009 0.00001 2.04735 R4 2.62660 0.00021 -0.00013 0.00026 0.00014 2.62673 R5 2.04781 -0.00001 -0.00001 -0.00001 -0.00002 2.04779 R6 2.62783 -0.00015 -0.00007 -0.00019 -0.00026 2.62758 R7 2.04695 0.00001 -0.00007 0.00010 0.00003 2.04698 R8 2.64443 -0.00035 0.00015 0.00002 0.00017 2.64460 R9 2.04374 0.00033 -0.00044 0.00029 -0.00015 2.04359 R10 2.64757 -0.00019 0.00019 -0.00001 0.00018 2.64775 R11 2.82645 -0.00063 0.00023 -0.00038 -0.00016 2.82629 R12 2.04500 0.00003 -0.00010 0.00005 -0.00005 2.04496 R13 2.82223 -0.00004 -0.00040 0.00029 -0.00011 2.82212 R14 2.30671 0.00002 0.00000 0.00041 0.00041 2.30712 R15 2.52178 0.00013 -0.00075 0.00127 0.00052 2.52229 R16 2.04483 0.00018 -0.00234 0.00200 -0.00035 2.04448 R17 2.82223 -0.00004 -0.00040 0.00029 -0.00011 2.82212 R18 2.04483 0.00018 -0.00234 0.00200 -0.00035 2.04448 R19 2.82645 -0.00063 0.00023 -0.00038 -0.00016 2.82629 R20 2.30671 0.00002 0.00000 0.00041 0.00041 2.30712 R21 2.64757 -0.00019 0.00019 -0.00001 0.00018 2.64775 R22 2.64443 -0.00035 0.00015 0.00002 0.00017 2.64460 R23 2.61779 0.00013 -0.00014 0.00010 -0.00004 2.61776 R24 2.04500 0.00003 -0.00010 0.00005 -0.00005 2.04496 R25 2.63495 -0.00004 -0.00010 -0.00001 -0.00011 2.63484 R26 2.04734 -0.00000 -0.00008 0.00009 0.00001 2.04735 R27 2.62660 0.00021 -0.00013 0.00026 0.00014 2.62673 R28 2.04781 -0.00001 -0.00001 -0.00001 -0.00002 2.04779 R29 2.62783 -0.00015 -0.00007 -0.00019 -0.00026 2.62758 R30 2.04695 0.00001 -0.00007 0.00010 0.00003 2.04698 R31 2.04374 0.00033 -0.00044 0.00029 -0.00015 2.04359 A1 2.09491 -0.00005 0.00004 -0.00004 -0.00000 2.09491 A2 2.09454 0.00005 0.00009 0.00018 0.00027 2.09481 A3 2.09373 -0.00000 -0.00014 -0.00013 -0.00026 2.09346 A4 2.09357 0.00003 -0.00025 -0.00001 -0.00027 2.09330 A5 2.09495 0.00001 0.00024 0.00012 0.00036 2.09532 A6 2.09466 -0.00003 0.00001 -0.00011 -0.00010 2.09456 A7 2.09579 -0.00003 0.00020 0.00008 0.00028 2.09607 A8 2.09722 0.00001 -0.00006 -0.00002 -0.00008 2.09713 A9 2.09018 0.00002 -0.00014 -0.00005 -0.00020 2.08998 A10 2.10161 -0.00012 0.00026 -0.00010 0.00016 2.10177 A11 2.07343 0.00037 -0.00100 0.00027 -0.00073 2.07270 A12 2.10790 -0.00025 0.00084 -0.00009 0.00074 2.10865 A13 2.07603 0.00037 -0.00065 0.00015 -0.00050 2.07553 A14 2.15012 -0.00114 0.00170 -0.00061 0.00109 2.15121 A15 2.05680 0.00077 -0.00094 0.00051 -0.00043 2.05637 A16 2.10436 -0.00020 0.00044 -0.00004 0.00040 2.10476 A17 2.11384 0.00004 -0.00002 -0.00007 -0.00008 2.11376 A18 2.06498 0.00016 -0.00042 0.00011 -0.00031 2.06467 A19 2.07708 -0.00105 0.00183 -0.00069 0.00114 2.07822 A20 2.10546 0.00047 -0.00053 0.00024 -0.00029 2.10517 A21 2.10061 0.00058 -0.00129 0.00045 -0.00083 2.09978 A22 2.11461 0.00010 -0.00039 -0.00110 -0.00150 2.11311 A23 2.09908 -0.00027 0.00272 0.00086 0.00358 2.10266 A24 2.06935 0.00017 -0.00227 0.00031 -0.00196 2.06739 A25 2.11461 0.00010 -0.00039 -0.00110 -0.00150 2.11311 A26 2.06935 0.00017 -0.00227 0.00031 -0.00196 2.06739 A27 2.09908 -0.00027 0.00272 0.00086 0.00358 2.10266 A28 2.07708 -0.00105 0.00183 -0.00069 0.00114 2.07822 A29 2.10061 0.00058 -0.00129 0.00045 -0.00083 2.09978 A30 2.10546 0.00047 -0.00053 0.00024 -0.00029 2.10517 A31 2.05680 0.00077 -0.00094 0.00051 -0.00043 2.05637 A32 2.15012 -0.00114 0.00170 -0.00061 0.00109 2.15121 A33 2.07603 0.00037 -0.00065 0.00015 -0.00050 2.07553 A34 2.10436 -0.00020 0.00044 -0.00004 0.00040 2.10476 A35 2.06498 0.00016 -0.00042 0.00011 -0.00031 2.06467 A36 2.11384 0.00004 -0.00002 -0.00007 -0.00008 2.11376 A37 2.09491 -0.00005 0.00004 -0.00004 -0.00000 2.09491 A38 2.09373 -0.00000 -0.00014 -0.00013 -0.00026 2.09346 A39 2.09454 0.00005 0.00009 0.00018 0.00027 2.09481 A40 2.09357 0.00003 -0.00025 -0.00001 -0.00027 2.09330 A41 2.09495 0.00001 0.00024 0.00012 0.00036 2.09532 A42 2.09466 -0.00003 0.00001 -0.00011 -0.00010 2.09456 A43 2.09579 -0.00003 0.00020 0.00008 0.00028 2.09607 A44 2.09722 0.00001 -0.00006 -0.00002 -0.00008 2.09713 A45 2.09018 0.00002 -0.00014 -0.00005 -0.00020 2.08998 A46 2.10161 -0.00012 0.00026 -0.00010 0.00016 2.10177 A47 2.10790 -0.00025 0.00084 -0.00009 0.00074 2.10865 A48 2.07343 0.00037 -0.00100 0.00027 -0.00073 2.07270 D1 -0.00162 -0.00002 0.00075 -0.00014 0.00061 -0.00100 D2 3.13934 -0.00001 0.00071 0.00008 0.00079 3.14013 D3 -3.14019 -0.00003 0.00031 -0.00157 -0.00126 -3.14145 D4 0.00077 -0.00002 0.00027 -0.00134 -0.00108 -0.00031 D5 0.01198 -0.00002 -0.00380 -0.00149 -0.00528 0.00670 D6 -3.13027 0.00000 -0.00386 -0.00085 -0.00471 -3.13498 D7 -3.13263 -0.00001 -0.00335 -0.00006 -0.00342 -3.13604 D8 0.00830 0.00002 -0.00342 0.00057 -0.00285 0.00546 D9 -0.00996 0.00003 0.00274 0.00182 0.00456 -0.00541 D10 3.13256 0.00004 0.00282 0.00127 0.00409 3.13665 D11 3.13227 0.00002 0.00278 0.00159 0.00437 3.13664 D12 -0.00840 0.00003 0.00287 0.00105 0.00391 -0.00448 D13 0.01125 -0.00001 -0.00320 -0.00188 -0.00508 0.00617 D14 3.12948 0.00010 0.00373 0.00218 0.00591 3.13539 D15 -3.13127 -0.00002 -0.00329 -0.00134 -0.00462 -3.13589 D16 -0.01304 0.00009 0.00364 0.00272 0.00636 -0.00667 D17 -0.00099 -0.00003 0.00019 0.00027 0.00046 -0.00053 D18 3.11646 0.00004 0.00825 0.00248 0.01072 3.12718 D19 -3.11875 -0.00015 -0.00687 -0.00387 -0.01074 -3.12949 D20 -0.00131 -0.00008 0.00119 -0.00166 -0.00047 -0.00178 D21 -0.01064 0.00004 0.00331 0.00142 0.00473 -0.00591 D22 3.13160 0.00002 0.00337 0.00080 0.00418 3.13577 D23 -3.12938 0.00001 -0.00433 -0.00066 -0.00500 -3.13437 D24 0.01286 -0.00002 -0.00427 -0.00128 -0.00555 0.00731 D25 0.24907 -0.00020 -0.07865 -0.02833 -0.10698 0.14209 D26 -2.90115 -0.00028 -0.07553 -0.02851 -0.10403 -3.00518 D27 -2.91643 -0.00013 -0.07067 -0.02615 -0.09682 -3.01325 D28 0.21654 -0.00022 -0.06754 -0.02633 -0.09387 0.12267 D29 -3.00118 -0.00000 -0.03440 -0.00914 -0.04354 -3.04471 D30 0.15906 -0.00016 -0.04097 -0.01340 -0.05437 0.10468 D31 0.14902 0.00008 -0.03752 -0.00896 -0.04648 0.10254 D32 -2.97393 -0.00007 -0.04409 -0.01323 -0.05732 -3.03125 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.01833 -0.00015 -0.00648 -0.00420 -0.01068 0.00765 D35 -0.01833 0.00015 0.00648 0.00420 0.01068 -0.00765 D36 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D37 3.00118 0.00000 0.03440 0.00914 0.04354 3.04471 D38 -0.14902 -0.00008 0.03752 0.00896 0.04648 -0.10254 D39 -0.15906 0.00016 0.04097 0.01340 0.05437 -0.10468 D40 2.97393 0.00007 0.04409 0.01323 0.05732 3.03125 D41 2.91643 0.00013 0.07067 0.02615 0.09682 3.01325 D42 -0.24907 0.00020 0.07865 0.02833 0.10698 -0.14209 D43 -0.21654 0.00022 0.06754 0.02633 0.09387 -0.12267 D44 2.90115 0.00028 0.07553 0.02851 0.10403 3.00518 D45 3.12938 -0.00001 0.00433 0.00066 0.00500 3.13437 D46 -0.01286 0.00002 0.00427 0.00128 0.00555 -0.00731 D47 0.01064 -0.00004 -0.00331 -0.00142 -0.00473 0.00591 D48 -3.13160 -0.00002 -0.00337 -0.00080 -0.00418 -3.13577 D49 -3.11646 -0.00004 -0.00825 -0.00248 -0.01072 -3.12718 D50 0.00131 0.00008 -0.00119 0.00166 0.00047 0.00178 D51 0.00099 0.00003 -0.00019 -0.00027 -0.00046 0.00053 D52 3.11875 0.00015 0.00687 0.00387 0.01074 3.12949 D53 -0.01198 0.00002 0.00380 0.00149 0.00528 -0.00670 D54 3.13263 0.00001 0.00335 0.00006 0.00342 3.13604 D55 3.13027 -0.00000 0.00386 0.00085 0.00471 3.13498 D56 -0.00830 -0.00002 0.00342 -0.00057 0.00285 -0.00546 D57 0.00162 0.00002 -0.00075 0.00014 -0.00061 0.00100 D58 -3.13934 0.00001 -0.00071 -0.00008 -0.00079 -3.14013 D59 3.14019 0.00003 -0.00031 0.00157 0.00126 3.14145 D60 -0.00077 0.00002 -0.00027 0.00134 0.00108 0.00031 D61 0.00996 -0.00003 -0.00274 -0.00182 -0.00456 0.00541 D62 -3.13256 -0.00004 -0.00282 -0.00127 -0.00409 -3.13665 D63 -3.13227 -0.00002 -0.00278 -0.00159 -0.00437 -3.13664 D64 0.00840 -0.00003 -0.00287 -0.00105 -0.00391 0.00448 D65 -0.01125 0.00001 0.00320 0.00188 0.00508 -0.00617 D66 -3.12948 -0.00010 -0.00373 -0.00218 -0.00591 -3.13539 D67 3.13127 0.00002 0.00329 0.00134 0.00462 3.13589 D68 0.01304 -0.00009 -0.00364 -0.00272 -0.00636 0.00667 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.304871 0.001800 NO RMS Displacement 0.059439 0.001200 NO Predicted change in Energy=-9.518256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004182 -0.030999 0.000362 2 6 0 0.008715 -0.010632 1.394503 3 6 0 1.215166 0.028004 2.083781 4 6 0 2.417281 0.039861 1.385111 5 6 0 2.423868 0.020537 -0.014202 6 6 0 1.200866 -0.011543 -0.697136 7 1 0 1.217599 -0.020724 -1.779111 8 6 0 3.677744 0.049741 -0.828933 9 6 0 4.995186 -0.082924 -0.138292 10 6 0 6.141274 0.047359 -0.809888 11 6 0 7.458716 -0.085306 -0.119247 12 6 0 8.712592 -0.056102 -0.933978 13 6 0 9.935594 -0.024022 -0.251044 14 6 0 11.132279 -0.004565 -0.948542 15 6 0 11.127745 -0.024932 -2.342683 16 6 0 9.921294 -0.063569 -3.031961 17 6 0 8.719180 -0.075426 -2.333291 18 1 0 7.793496 -0.111517 -2.891213 19 1 0 9.913727 -0.084115 -4.114956 20 1 0 12.063684 -0.011093 -2.888676 21 1 0 12.071812 0.025412 -0.409877 22 1 0 9.918861 -0.014841 0.830931 23 8 0 7.508442 -0.209719 1.094257 24 1 0 6.096340 0.259415 -1.869843 25 1 0 5.040121 -0.294980 0.921663 26 8 0 3.628018 0.174154 -2.042436 27 1 0 3.342964 0.075952 1.943033 28 1 0 1.222733 0.048550 3.166776 29 1 0 -0.927224 -0.024472 1.940497 30 1 0 -0.935352 -0.060977 -0.538303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394297 0.000000 3 C 2.410519 1.390008 0.000000 4 C 2.783092 2.409113 1.390453 0.000000 5 C 2.420279 2.796138 2.421270 1.399462 0.000000 6 C 1.385257 2.407525 2.781235 2.412065 1.401128 7 H 2.153837 3.396076 3.863201 3.384555 2.138152 8 C 3.766870 4.290581 3.814272 2.547716 1.495608 9 C 4.993200 5.217239 4.386168 2.996904 2.576389 10 C 6.190844 6.516976 5.713163 4.322755 3.801702 11 C 7.455692 7.602601 6.621789 5.262588 5.037056 12 C 8.758426 9.010070 8.082409 6.709570 6.356092 13 C 9.934596 10.062352 9.027734 7.694551 7.515590 14 C 11.168512 11.367654 10.370398 9.022145 8.758426 15 C 11.367654 11.730285 10.856132 9.474853 9.010070 16 C 10.370398 10.856132 10.098310 8.708125 8.082409 17 C 9.022145 9.474853 8.708125 7.318042 6.709570 18 H 8.309097 8.887089 8.248906 6.871212 6.093236 19 H 10.730227 11.334408 10.681848 9.298539 8.539621 20 H 12.400748 12.793276 11.933868 10.550875 10.059307 21 H 12.074733 12.197352 11.139349 9.819988 9.656055 22 H 9.949421 9.926158 8.793507 7.522222 7.542574 23 O 7.585675 7.508375 6.375029 5.105567 5.209087 24 H 6.379373 6.912890 6.285742 4.917154 4.121591 25 H 5.126320 5.061568 4.010625 2.684435 2.796457 26 O 4.165010 4.994602 4.782143 3.637582 2.363749 27 H 3.864308 3.380178 2.132987 1.081420 2.163002 28 H 3.393726 2.149022 1.083217 2.145076 3.400314 29 H 2.152134 1.083643 2.147817 3.390915 3.879780 30 H 1.083413 2.151636 3.392341 3.866502 3.400836 6 7 8 9 10 6 C 0.000000 7 H 1.082144 0.000000 8 C 2.481138 2.638203 0.000000 9 C 3.835918 4.119020 1.493399 0.000000 10 C 4.942045 5.018625 2.463605 1.334741 0.000000 11 C 6.284909 6.458395 3.849370 2.463605 1.493399 12 C 7.515590 7.542574 5.037056 3.801702 2.576389 13 C 8.746120 8.850900 6.284909 4.942045 3.835918 14 C 9.934596 9.949421 7.455692 6.190844 4.993200 15 C 10.062352 9.926158 7.602601 6.516976 5.217239 16 C 9.027734 8.793507 6.621789 5.713163 4.386168 17 C 7.694551 7.522222 5.262588 4.322755 2.996904 18 H 6.948865 6.669890 4.606345 3.925548 2.662140 19 H 9.359525 9.004601 7.050061 6.325023 5.017187 20 H 11.081681 10.902696 8.635406 7.585080 6.276920 21 H 10.874803 10.940332 8.404558 7.082664 5.944054 22 H 8.850900 9.084289 6.458395 5.018625 4.119020 23 O 6.560021 6.918574 4.294209 2.802090 2.358179 24 H 5.041261 4.887619 2.641413 2.080385 1.081892 25 H 4.176208 4.688397 2.244881 1.081892 2.080385 26 O 2.781256 2.432578 1.220877 2.358179 2.802090 27 H 3.400989 4.287293 2.792232 2.662140 3.925548 28 H 3.864441 4.946376 4.689646 5.017187 6.325023 29 H 3.389106 4.293689 5.374103 6.276920 7.585080 30 H 2.142685 2.485241 4.623568 5.944054 7.082664 11 12 13 14 15 11 C 0.000000 12 C 1.495608 0.000000 13 C 2.481138 1.401128 0.000000 14 C 3.766870 2.420279 1.385257 0.000000 15 C 4.290581 2.796138 2.407525 1.394297 0.000000 16 C 3.814272 2.421270 2.781235 2.410519 1.390008 17 C 2.547716 1.399462 2.412065 2.783092 2.409113 18 H 2.792232 2.163002 3.400989 3.864308 3.380178 19 H 4.689646 3.400314 3.864441 3.393726 2.149022 20 H 5.374103 3.879780 3.389106 2.152134 1.083643 21 H 4.623568 3.400836 2.142685 1.083413 2.151636 22 H 2.638203 2.138152 1.082144 2.153837 3.396076 23 O 1.220877 2.363749 2.781256 4.165010 4.994602 24 H 2.244881 2.796457 4.176208 5.126320 5.061568 25 H 2.641413 4.121591 5.041261 6.379373 6.912890 26 O 4.294209 5.209087 6.560021 7.585675 7.508375 27 H 4.606345 6.093236 6.948865 8.309097 8.887089 28 H 7.050061 8.539621 9.359525 10.730227 11.334408 29 H 8.635406 10.059307 11.081681 12.400748 12.793276 30 H 8.404558 9.656055 10.874803 12.074733 12.197352 16 17 18 19 20 16 C 0.000000 17 C 1.390453 0.000000 18 H 2.132987 1.081420 0.000000 19 H 1.083217 2.145076 2.448200 0.000000 20 H 2.147817 3.390915 4.271370 2.476168 0.000000 21 H 3.392341 3.866502 4.947704 4.289166 2.479082 22 H 3.863201 3.384555 4.287293 4.946376 4.293689 23 O 4.782143 3.637582 3.996857 5.739083 6.054208 24 H 4.010625 2.684435 2.015224 4.441959 6.059736 25 H 6.285742 4.917154 4.706671 7.011707 7.995606 26 O 6.375029 5.105567 4.260661 6.623608 8.480030 27 H 8.248906 6.871212 6.573606 8.938668 9.970153 28 H 10.681848 9.298539 8.938668 11.339075 12.417661 29 H 11.933868 10.550875 9.970153 12.417661 13.859466 30 H 11.139349 9.819988 9.040549 11.423463 13.209909 21 22 23 24 25 21 H 0.000000 22 H 2.485241 0.000000 23 O 4.810619 2.432578 0.000000 24 H 6.155691 4.688397 3.316625 0.000000 25 H 7.163821 4.887619 2.475817 3.035697 0.000000 26 O 8.601455 6.918574 5.004387 2.475817 3.316625 27 H 9.040549 6.669890 4.260661 4.706671 2.015224 28 H 11.423463 9.004601 6.623608 7.011707 4.441959 29 H 13.209909 10.902696 8.480030 7.995606 6.059736 30 H 13.008085 10.940332 8.601455 7.163821 6.155691 26 27 28 29 30 26 O 0.000000 27 H 3.996857 0.000000 28 H 5.739083 2.448200 0.000000 29 H 6.054208 4.271370 2.476168 0.000000 30 H 4.810619 4.947704 4.289166 2.479082 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564048 -0.013217 0.474452 2 6 0 -5.559515 0.007150 1.868593 3 6 0 -4.353064 0.045786 2.557871 4 6 0 -3.150950 0.057644 1.859201 5 6 0 -3.144362 0.038319 0.459888 6 6 0 -4.367364 0.006240 -0.223046 7 1 0 -4.350631 -0.002941 -1.305021 8 6 0 -1.890486 0.067524 -0.354843 9 6 0 -0.573044 -0.065141 0.335798 10 6 0 0.573044 0.065141 -0.335798 11 6 0 1.890486 -0.067524 0.354843 12 6 0 3.144362 -0.038319 -0.459888 13 6 0 4.367364 -0.006240 0.223046 14 6 0 5.564048 0.013217 -0.474452 15 6 0 5.559515 -0.007150 -1.868593 16 6 0 4.353064 -0.045786 -2.557871 17 6 0 3.150950 -0.057644 -1.859201 18 1 0 2.225266 -0.093734 -2.417123 19 1 0 4.345497 -0.066333 -3.640866 20 1 0 6.495454 0.006689 -2.414586 21 1 0 6.503582 0.043195 0.064213 22 1 0 4.350631 0.002941 1.305021 23 8 0 1.940212 -0.191937 1.568346 24 1 0 0.528110 0.277198 -1.395753 25 1 0 -0.528110 -0.277198 1.395753 26 8 0 -1.940212 0.191937 -1.568346 27 1 0 -2.225266 0.093734 2.417123 28 1 0 -4.345497 0.066333 3.640866 29 1 0 -6.495454 -0.006689 2.414586 30 1 0 -6.503582 -0.043195 -0.064213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5640871 0.1443351 0.1322273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4519380560 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.12D-06 NBF= 279 279 NBsUse= 555 1.00D-06 EigRej= 8.98D-07 NBFU= 278 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 0.008143 0.000055 -0.003087 Ang= 1.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583545405 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004289 0.000001843 0.000019580 2 6 0.000000648 -0.000014548 -0.000018012 3 6 0.000026218 0.000021099 0.000013096 4 6 -0.000045864 -0.000016986 0.000132235 5 6 0.000001249 -0.000033150 -0.000107437 6 6 0.000026645 0.000014206 0.000021655 7 1 0.000004699 -0.000000869 0.000001933 8 6 -0.000022443 0.000051977 0.000054754 9 6 0.000104280 0.000031666 0.000010677 10 6 -0.000104280 -0.000031666 -0.000010677 11 6 0.000022443 -0.000051977 -0.000054754 12 6 -0.000001249 0.000033150 0.000107437 13 6 -0.000026645 -0.000014206 -0.000021655 14 6 0.000004289 -0.000001843 -0.000019580 15 6 -0.000000648 0.000014548 0.000018012 16 6 -0.000026218 -0.000021099 -0.000013096 17 6 0.000045864 0.000016986 -0.000132235 18 1 0.000132216 -0.000027512 0.000004819 19 1 0.000015316 -0.000003325 0.000001801 20 1 -0.000003569 -0.000006325 -0.000005184 21 1 -0.000003570 0.000003780 -0.000002232 22 1 -0.000004699 0.000000869 -0.000001933 23 8 -0.000036165 0.000035917 -0.000010037 24 1 -0.000089855 0.000037940 0.000211776 25 1 0.000089855 -0.000037940 -0.000211776 26 8 0.000036165 -0.000035917 0.000010037 27 1 -0.000132216 0.000027512 -0.000004819 28 1 -0.000015316 0.000003325 -0.000001801 29 1 0.000003569 0.000006325 0.000005184 30 1 0.000003570 -0.000003780 0.000002232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211776 RMS 0.000053759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399615 RMS 0.000086244 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.43D-05 DEPred=-9.52D-05 R= 3.60D-01 Trust test= 3.60D-01 RLast= 3.21D-01 DXMaxT set to 1.16D-01 ITU= 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00785 0.00816 0.00832 0.00849 Eigenvalues --- 0.01692 0.01707 0.01869 0.01890 0.02097 Eigenvalues --- 0.02100 0.02139 0.02148 0.02174 0.02175 Eigenvalues --- 0.02186 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02228 0.02237 0.02287 Eigenvalues --- 0.02931 0.04494 0.15949 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.16414 0.21881 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22009 Eigenvalues --- 0.23473 0.23551 0.24855 0.24998 0.25000 Eigenvalues --- 0.25000 0.25033 0.31659 0.32776 0.32916 Eigenvalues --- 0.33041 0.35235 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35572 0.35595 0.35595 0.35730 Eigenvalues --- 0.35735 0.35852 0.35962 0.38809 0.42024 Eigenvalues --- 0.42386 0.42513 0.43962 0.45950 0.46207 Eigenvalues --- 0.46256 0.46948 0.47120 0.47795 0.47840 Eigenvalues --- 0.48303 0.58530 0.94700 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.26990808D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.60396 0.07334 -2.00000 1.91449 0.40821 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00852380 RMS(Int)= 0.00004189 Iteration 2 RMS(Cart)= 0.00005619 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 6.37D-09 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 -0.00004 -0.00009 0.00003 -0.00005 2.63479 R2 2.61776 0.00001 -0.00011 0.00013 0.00001 2.61777 R3 2.04735 -0.00000 -0.00010 0.00010 -0.00001 2.04735 R4 2.62673 -0.00003 -0.00018 0.00018 -0.00000 2.62673 R5 2.04779 -0.00000 -0.00001 0.00000 -0.00000 2.04778 R6 2.62758 -0.00001 0.00001 -0.00004 -0.00003 2.62754 R7 2.04698 -0.00000 -0.00010 0.00010 -0.00000 2.04698 R8 2.64460 0.00016 0.00003 0.00013 0.00016 2.64476 R9 2.04359 -0.00011 -0.00038 0.00024 -0.00014 2.04345 R10 2.64775 -0.00002 0.00008 -0.00011 -0.00003 2.64772 R11 2.82629 0.00014 0.00019 -0.00008 0.00011 2.82640 R12 2.04496 -0.00000 -0.00009 0.00010 0.00000 2.04496 R13 2.82212 0.00005 -0.00043 0.00049 0.00006 2.82218 R14 2.30712 -0.00002 -0.00020 0.00022 0.00001 2.30714 R15 2.52229 -0.00010 -0.00127 0.00125 -0.00001 2.52228 R16 2.04448 -0.00020 -0.00282 0.00257 -0.00025 2.04423 R17 2.82212 0.00005 -0.00043 0.00049 0.00006 2.82218 R18 2.04448 -0.00020 -0.00282 0.00257 -0.00025 2.04423 R19 2.82629 0.00014 0.00019 -0.00008 0.00011 2.82640 R20 2.30712 -0.00002 -0.00020 0.00022 0.00001 2.30714 R21 2.64775 -0.00002 0.00008 -0.00011 -0.00003 2.64772 R22 2.64460 0.00016 0.00003 0.00013 0.00016 2.64476 R23 2.61776 0.00001 -0.00011 0.00013 0.00001 2.61777 R24 2.04496 -0.00000 -0.00009 0.00010 0.00000 2.04496 R25 2.63484 -0.00004 -0.00009 0.00003 -0.00005 2.63479 R26 2.04735 -0.00000 -0.00010 0.00010 -0.00001 2.04735 R27 2.62673 -0.00003 -0.00018 0.00018 -0.00000 2.62673 R28 2.04779 -0.00000 -0.00001 0.00000 -0.00000 2.04778 R29 2.62758 -0.00001 0.00001 -0.00004 -0.00003 2.62754 R30 2.04698 -0.00000 -0.00010 0.00010 -0.00000 2.04698 R31 2.04359 -0.00011 -0.00038 0.00024 -0.00014 2.04345 A1 2.09491 0.00002 0.00005 -0.00004 0.00001 2.09492 A2 2.09481 -0.00001 -0.00001 0.00003 0.00002 2.09483 A3 2.09346 -0.00001 -0.00004 0.00001 -0.00003 2.09343 A4 2.09330 -0.00001 -0.00017 0.00013 -0.00004 2.09327 A5 2.09532 0.00001 0.00012 -0.00006 0.00006 2.09538 A6 2.09456 -0.00000 0.00005 -0.00007 -0.00002 2.09454 A7 2.09607 0.00001 0.00010 -0.00008 0.00002 2.09609 A8 2.09713 -0.00002 -0.00004 -0.00002 -0.00006 2.09708 A9 2.08998 0.00001 -0.00006 0.00010 0.00004 2.09002 A10 2.10177 0.00003 0.00019 -0.00013 0.00006 2.10183 A11 2.07270 -0.00008 -0.00065 0.00044 -0.00020 2.07250 A12 2.10865 0.00005 0.00047 -0.00032 0.00015 2.10880 A13 2.07553 -0.00011 -0.00044 0.00027 -0.00016 2.07536 A14 2.15121 0.00030 0.00110 -0.00065 0.00046 2.15167 A15 2.05637 -0.00019 -0.00064 0.00035 -0.00028 2.05609 A16 2.10476 0.00006 0.00026 -0.00016 0.00011 2.10486 A17 2.11376 -0.00002 0.00002 -0.00007 -0.00005 2.11371 A18 2.06467 -0.00003 -0.00029 0.00023 -0.00006 2.06461 A19 2.07822 0.00040 0.00129 -0.00059 0.00071 2.07893 A20 2.10517 -0.00016 -0.00032 0.00004 -0.00028 2.10490 A21 2.09978 -0.00024 -0.00098 0.00055 -0.00043 2.09935 A22 2.11311 -0.00005 0.00034 -0.00052 -0.00017 2.11295 A23 2.10266 0.00012 0.00140 -0.00087 0.00054 2.10319 A24 2.06739 -0.00008 -0.00174 0.00138 -0.00036 2.06703 A25 2.11311 -0.00005 0.00034 -0.00052 -0.00017 2.11295 A26 2.06739 -0.00008 -0.00174 0.00138 -0.00036 2.06703 A27 2.10266 0.00012 0.00140 -0.00087 0.00054 2.10319 A28 2.07822 0.00040 0.00129 -0.00059 0.00071 2.07893 A29 2.09978 -0.00024 -0.00098 0.00055 -0.00043 2.09935 A30 2.10517 -0.00016 -0.00032 0.00004 -0.00028 2.10490 A31 2.05637 -0.00019 -0.00064 0.00035 -0.00028 2.05609 A32 2.15121 0.00030 0.00110 -0.00065 0.00046 2.15167 A33 2.07553 -0.00011 -0.00044 0.00027 -0.00016 2.07536 A34 2.10476 0.00006 0.00026 -0.00016 0.00011 2.10486 A35 2.06467 -0.00003 -0.00029 0.00023 -0.00006 2.06461 A36 2.11376 -0.00002 0.00002 -0.00007 -0.00005 2.11371 A37 2.09491 0.00002 0.00005 -0.00004 0.00001 2.09492 A38 2.09346 -0.00001 -0.00004 0.00001 -0.00003 2.09343 A39 2.09481 -0.00001 -0.00001 0.00003 0.00002 2.09483 A40 2.09330 -0.00001 -0.00017 0.00013 -0.00004 2.09327 A41 2.09532 0.00001 0.00012 -0.00006 0.00006 2.09538 A42 2.09456 -0.00000 0.00005 -0.00007 -0.00002 2.09454 A43 2.09607 0.00001 0.00010 -0.00008 0.00002 2.09609 A44 2.09713 -0.00002 -0.00004 -0.00002 -0.00006 2.09708 A45 2.08998 0.00001 -0.00006 0.00010 0.00004 2.09002 A46 2.10177 0.00003 0.00019 -0.00013 0.00006 2.10183 A47 2.10865 0.00005 0.00047 -0.00032 0.00015 2.10880 A48 2.07270 -0.00008 -0.00065 0.00044 -0.00020 2.07250 D1 -0.00100 0.00000 0.00045 -0.00036 0.00009 -0.00092 D2 3.14013 -0.00001 0.00021 -0.00022 -0.00000 3.14013 D3 -3.14145 0.00000 0.00091 -0.00095 -0.00004 -3.14149 D4 -0.00031 -0.00000 0.00067 -0.00080 -0.00013 -0.00044 D5 0.00670 0.00001 -0.00157 0.00091 -0.00066 0.00604 D6 -3.13498 0.00000 -0.00190 0.00130 -0.00061 -3.13559 D7 -3.13604 0.00001 -0.00203 0.00149 -0.00053 -3.13658 D8 0.00546 0.00000 -0.00236 0.00188 -0.00048 0.00498 D9 -0.00541 -0.00001 0.00074 -0.00028 0.00046 -0.00495 D10 3.13665 -0.00001 0.00123 -0.00076 0.00047 3.13712 D11 3.13664 -0.00000 0.00098 -0.00043 0.00055 3.13719 D12 -0.00448 -0.00000 0.00146 -0.00090 0.00056 -0.00392 D13 0.00617 0.00001 -0.00082 0.00039 -0.00043 0.00573 D14 3.13539 -0.00001 0.00161 -0.00082 0.00080 3.13618 D15 -3.13589 0.00001 -0.00131 0.00087 -0.00044 -3.13633 D16 -0.00667 -0.00001 0.00113 -0.00034 0.00079 -0.00588 D17 -0.00053 0.00000 -0.00027 0.00014 -0.00014 -0.00067 D18 3.12718 -0.00002 0.00384 -0.00260 0.00123 3.12841 D19 -3.12949 0.00002 -0.00276 0.00137 -0.00139 -3.13088 D20 -0.00178 0.00000 0.00135 -0.00137 -0.00002 -0.00180 D21 -0.00591 -0.00001 0.00147 -0.00079 0.00068 -0.00522 D22 3.13577 -0.00000 0.00180 -0.00117 0.00063 3.13641 D23 -3.13437 0.00001 -0.00242 0.00181 -0.00062 -3.13499 D24 0.00731 0.00001 -0.00209 0.00143 -0.00067 0.00664 D25 0.14209 0.00006 -0.03572 0.02011 -0.01560 0.12648 D26 -3.00518 0.00003 -0.03329 0.01845 -0.01484 -3.02002 D27 -3.01325 0.00004 -0.03165 0.01740 -0.01424 -3.02749 D28 0.12267 0.00001 -0.02922 0.01574 -0.01348 0.10919 D29 -3.04471 0.00000 -0.01610 0.01117 -0.00493 -3.04964 D30 0.10468 0.00004 -0.01833 0.01221 -0.00612 0.09856 D31 0.10254 0.00003 -0.01852 0.01283 -0.00569 0.09685 D32 -3.03125 0.00007 -0.02076 0.01387 -0.00688 -3.03813 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00765 0.00003 -0.00219 0.00103 -0.00117 0.00648 D35 -0.00765 -0.00003 0.00219 -0.00103 0.00117 -0.00648 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.04471 -0.00000 0.01610 -0.01117 0.00493 3.04964 D38 -0.10254 -0.00003 0.01852 -0.01283 0.00569 -0.09685 D39 -0.10468 -0.00004 0.01833 -0.01221 0.00612 -0.09856 D40 3.03125 -0.00007 0.02076 -0.01387 0.00688 3.03813 D41 3.01325 -0.00004 0.03165 -0.01740 0.01424 3.02749 D42 -0.14209 -0.00006 0.03572 -0.02011 0.01560 -0.12648 D43 -0.12267 -0.00001 0.02922 -0.01574 0.01348 -0.10919 D44 3.00518 -0.00003 0.03329 -0.01845 0.01484 3.02002 D45 3.13437 -0.00001 0.00242 -0.00181 0.00062 3.13499 D46 -0.00731 -0.00001 0.00209 -0.00143 0.00067 -0.00664 D47 0.00591 0.00001 -0.00147 0.00079 -0.00068 0.00522 D48 -3.13577 0.00000 -0.00180 0.00117 -0.00063 -3.13641 D49 -3.12718 0.00002 -0.00384 0.00260 -0.00123 -3.12841 D50 0.00178 -0.00000 -0.00135 0.00137 0.00002 0.00180 D51 0.00053 -0.00000 0.00027 -0.00014 0.00014 0.00067 D52 3.12949 -0.00002 0.00276 -0.00137 0.00139 3.13088 D53 -0.00670 -0.00001 0.00157 -0.00091 0.00066 -0.00604 D54 3.13604 -0.00001 0.00203 -0.00149 0.00053 3.13658 D55 3.13498 -0.00000 0.00190 -0.00130 0.00061 3.13559 D56 -0.00546 -0.00000 0.00236 -0.00188 0.00048 -0.00498 D57 0.00100 -0.00000 -0.00045 0.00036 -0.00009 0.00092 D58 -3.14013 0.00001 -0.00021 0.00022 0.00000 -3.14013 D59 3.14145 -0.00000 -0.00091 0.00095 0.00004 3.14149 D60 0.00031 0.00000 -0.00067 0.00080 0.00013 0.00044 D61 0.00541 0.00001 -0.00074 0.00028 -0.00046 0.00495 D62 -3.13665 0.00001 -0.00123 0.00076 -0.00047 -3.13712 D63 -3.13664 0.00000 -0.00098 0.00043 -0.00055 -3.13719 D64 0.00448 0.00000 -0.00146 0.00090 -0.00056 0.00392 D65 -0.00617 -0.00001 0.00082 -0.00039 0.00043 -0.00573 D66 -3.13539 0.00001 -0.00161 0.00082 -0.00080 -3.13618 D67 3.13589 -0.00001 0.00131 -0.00087 0.00044 3.13633 D68 0.00667 0.00001 -0.00113 0.00034 -0.00079 0.00588 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.040981 0.001800 NO RMS Displacement 0.008523 0.001200 NO Predicted change in Energy=-6.115139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003413 -0.026009 0.000341 2 6 0 0.007511 -0.008578 1.394494 3 6 0 1.213874 0.023813 2.084245 4 6 0 2.416252 0.032898 1.386020 5 6 0 2.423347 0.016512 -0.013413 6 6 0 1.200423 -0.009963 -0.696700 7 1 0 1.217464 -0.017514 -1.778684 8 6 0 3.677369 0.041448 -0.828167 9 6 0 4.995637 -0.078661 -0.136733 10 6 0 6.140823 0.043096 -0.811447 11 6 0 7.459091 -0.077013 -0.120013 12 6 0 8.713113 -0.052077 -0.934767 13 6 0 9.936037 -0.025602 -0.251480 14 6 0 11.133047 -0.009555 -0.948520 15 6 0 11.128949 -0.026987 -2.342674 16 6 0 9.922586 -0.059378 -3.032425 17 6 0 8.720208 -0.068463 -2.334200 18 1 0 7.794748 -0.098933 -2.892684 19 1 0 9.915355 -0.077189 -4.115470 20 1 0 12.065105 -0.015818 -2.888353 21 1 0 12.072478 0.015593 -0.409436 22 1 0 9.918996 -0.018051 0.830504 23 8 0 7.509263 -0.188731 1.094714 24 1 0 6.094083 0.237729 -1.874525 25 1 0 5.042377 -0.273294 0.926345 26 8 0 3.627197 0.153166 -2.042894 27 1 0 3.341712 0.063368 1.944504 28 1 0 1.221105 0.041625 3.167290 29 1 0 -0.928645 -0.019746 1.940173 30 1 0 -0.936018 -0.051158 -0.538744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394268 0.000000 3 C 2.410468 1.390006 0.000000 4 C 2.783050 2.409112 1.390437 0.000000 5 C 2.420347 2.796264 2.421373 1.399547 0.000000 6 C 1.385264 2.407516 2.781182 2.412011 1.401115 7 H 2.153815 3.396045 3.863152 3.384521 2.138105 8 C 3.766820 4.290755 3.814612 2.548159 1.495666 9 C 4.994383 5.218330 4.386910 2.997407 2.577002 10 C 6.191250 6.518156 5.714913 4.324511 3.802262 11 C 7.456824 7.604239 6.623568 5.264070 5.037740 12 C 8.759793 9.011928 8.084478 6.711463 6.357260 13 C 9.935815 10.064052 9.029628 7.696232 7.516579 14 C 11.170021 11.369576 10.372501 9.024101 8.759793 15 C 11.369576 11.732567 10.858586 9.477227 9.011928 16 C 10.372501 10.858586 10.100936 8.710696 8.084478 17 C 9.024101 9.477227 8.710696 7.320531 6.711463 18 H 8.311427 8.889832 8.251836 6.874075 6.095529 19 H 10.732620 11.337098 10.684683 9.301348 8.542005 20 H 12.402784 12.795639 11.936394 10.553340 10.061303 21 H 12.076091 12.199105 11.141266 9.821745 9.657255 22 H 9.950278 9.927523 8.795043 7.523455 7.543086 23 O 7.586957 7.509900 6.376227 5.106147 5.209281 24 H 6.378161 6.913285 6.287612 4.919304 4.121526 25 H 5.129308 5.063508 4.010791 2.683578 2.797580 26 O 4.163979 4.994389 4.782691 3.638447 2.363624 27 H 3.864195 3.380027 2.132789 1.081346 2.163106 28 H 3.393659 2.148985 1.083216 2.145082 3.400425 29 H 2.152143 1.083641 2.147799 3.390898 3.879905 30 H 1.083409 2.151621 3.392304 3.866458 3.400865 6 7 8 9 10 6 C 0.000000 7 H 1.082145 0.000000 8 C 2.480965 2.637820 0.000000 9 C 3.836917 4.119992 1.493431 0.000000 10 C 4.942017 5.017837 2.463511 1.334734 0.000000 11 C 6.285537 6.458532 3.849277 2.463511 1.493431 12 C 7.516579 7.543086 5.037740 3.802262 2.577002 13 C 8.746965 8.851324 6.285537 4.942017 3.836917 14 C 9.935815 9.950278 7.456824 6.191250 4.994383 15 C 10.064052 9.927523 7.604239 6.518156 5.218330 16 C 9.029628 8.795043 6.623568 5.714913 4.386910 17 C 7.696232 7.523455 5.264070 4.324511 2.997407 18 H 6.950927 6.671454 4.608117 3.928193 2.662177 19 H 9.361760 9.006523 7.052156 6.327241 5.017782 20 H 11.083532 10.904251 8.637230 7.586352 6.278067 21 H 10.875879 10.941082 8.405585 7.082721 5.945326 22 H 8.851324 9.084302 6.458532 5.017837 4.119992 23 O 6.560684 6.918993 4.293467 2.801230 2.357927 24 H 5.039497 4.884235 2.640813 2.080050 1.081759 25 H 4.179022 4.691756 2.245133 1.081759 2.080050 26 O 2.779942 2.430176 1.220884 2.357927 2.801230 27 H 3.400948 4.287319 2.793001 2.662177 3.928193 28 H 3.864390 4.946329 4.690087 5.017782 6.327241 29 H 3.389118 4.293679 5.374273 6.278067 7.586352 30 H 2.142669 2.485169 4.623385 5.945326 7.082721 11 12 13 14 15 11 C 0.000000 12 C 1.495666 0.000000 13 C 2.480965 1.401115 0.000000 14 C 3.766820 2.420347 1.385264 0.000000 15 C 4.290755 2.796264 2.407516 1.394268 0.000000 16 C 3.814612 2.421373 2.781182 2.410468 1.390006 17 C 2.548159 1.399547 2.412011 2.783050 2.409112 18 H 2.793001 2.163106 3.400948 3.864195 3.380027 19 H 4.690087 3.400425 3.864390 3.393659 2.148985 20 H 5.374273 3.879905 3.389118 2.152143 1.083641 21 H 4.623385 3.400865 2.142669 1.083409 2.151621 22 H 2.637820 2.138105 1.082145 2.153815 3.396045 23 O 1.220884 2.363624 2.779942 4.163979 4.994389 24 H 2.245133 2.797580 4.179022 5.129308 5.063508 25 H 2.640813 4.121526 5.039497 6.378161 6.913285 26 O 4.293467 5.209281 6.560684 7.586957 7.509900 27 H 4.608117 6.095529 6.950927 8.311427 8.889832 28 H 7.052156 8.542005 9.361760 10.732620 11.337098 29 H 8.637230 10.061303 11.083532 12.402784 12.795639 30 H 8.405585 9.657255 10.875879 12.076091 12.199105 16 17 18 19 20 16 C 0.000000 17 C 1.390437 0.000000 18 H 2.132789 1.081346 0.000000 19 H 1.083216 2.145082 2.447990 0.000000 20 H 2.147799 3.390898 4.271167 2.476087 0.000000 21 H 3.392304 3.866458 4.947586 4.289112 2.479127 22 H 3.863152 3.384521 4.287319 4.946329 4.293679 23 O 4.782691 3.638447 3.998613 5.740012 6.053958 24 H 4.010791 2.683578 2.010535 4.441073 6.061785 25 H 6.287612 4.919304 4.710725 7.014576 7.996056 26 O 6.376227 5.106147 4.260772 6.624921 8.481842 27 H 8.251836 6.874075 6.576797 8.941803 9.972981 28 H 10.684683 9.301348 8.941803 11.342077 12.420404 29 H 11.936394 10.553340 9.972981 12.420404 13.861897 30 H 11.141266 9.821745 9.042654 11.425671 13.211779 21 22 23 24 25 21 H 0.000000 22 H 2.485169 0.000000 23 O 4.809069 2.430176 0.000000 24 H 6.159306 4.691756 3.316773 0.000000 25 H 7.161710 4.884235 2.474070 3.035145 0.000000 26 O 8.602900 6.918993 5.003190 2.474070 3.316773 27 H 9.042654 6.671454 4.260772 4.710725 2.010535 28 H 11.425671 9.006523 6.624921 7.014576 4.441073 29 H 13.211779 10.904251 8.481842 7.996056 6.061785 30 H 13.009310 10.941082 8.602900 7.161710 6.159306 26 27 28 29 30 26 O 0.000000 27 H 3.998613 0.000000 28 H 5.740012 2.447990 0.000000 29 H 6.053958 4.271167 2.476087 0.000000 30 H 4.809069 4.947586 4.289112 2.479127 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564817 -0.008227 0.474430 2 6 0 -5.560719 0.009204 1.868584 3 6 0 -4.354356 0.041596 2.558335 4 6 0 -3.151978 0.050680 1.860110 5 6 0 -3.144883 0.034294 0.460677 6 6 0 -4.367807 0.007820 -0.222610 7 1 0 -4.350766 0.000269 -1.304594 8 6 0 -1.890861 0.059230 -0.354077 9 6 0 -0.572593 -0.060878 0.337357 10 6 0 0.572593 0.060878 -0.337357 11 6 0 1.890861 -0.059230 0.354077 12 6 0 3.144883 -0.034294 -0.460677 13 6 0 4.367807 -0.007820 0.222610 14 6 0 5.564817 0.008227 -0.474430 15 6 0 5.560719 -0.009204 -1.868584 16 6 0 4.354356 -0.041596 -2.558335 17 6 0 3.151978 -0.050680 -1.860110 18 1 0 2.226518 -0.081151 -2.418594 19 1 0 4.347125 -0.059407 -3.641380 20 1 0 6.496875 0.001964 -2.414263 21 1 0 6.504248 0.033376 0.064654 22 1 0 4.350766 -0.000269 1.304594 23 8 0 1.941033 -0.170948 1.568804 24 1 0 0.525853 0.255511 -1.400435 25 1 0 -0.525853 -0.255511 1.400435 26 8 0 -1.941033 0.170948 -1.568804 27 1 0 -2.226518 0.081151 2.418594 28 1 0 -4.347125 0.059407 3.641380 29 1 0 -6.496875 -0.001964 2.414263 30 1 0 -6.504248 -0.033376 -0.064654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5650782 0.1442865 0.1321751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4129841063 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.08D-06 NBF= 279 279 NBsUse= 555 1.00D-06 EigRej= 8.53D-07 NBFU= 278 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001237 -0.000018 -0.000473 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583540114 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000010738 -0.000000564 -0.000004326 2 6 0.000005190 0.000000310 0.000004032 3 6 0.000011437 0.000008402 0.000011780 4 6 -0.000048898 -0.000006814 0.000083116 5 6 0.000045054 -0.000046769 -0.000029878 6 6 -0.000022248 0.000010478 0.000009684 7 1 0.000010210 -0.000001306 0.000009974 8 6 0.000011317 0.000031538 0.000029754 9 6 0.000055744 0.000046243 -0.000001907 10 6 -0.000055744 -0.000046243 0.000001907 11 6 -0.000011317 -0.000031538 -0.000029754 12 6 -0.000045054 0.000046769 0.000029878 13 6 0.000022248 -0.000010478 -0.000009684 14 6 -0.000010738 0.000000564 0.000004326 15 6 -0.000005190 -0.000000310 -0.000004032 16 6 -0.000011437 -0.000008402 -0.000011780 17 6 0.000048898 0.000006814 -0.000083116 18 1 0.000126651 -0.000043341 -0.000011972 19 1 0.000007771 -0.000000367 0.000001956 20 1 0.000000196 -0.000000765 -0.000003377 21 1 -0.000000948 0.000001803 -0.000001597 22 1 -0.000010210 0.000001306 -0.000009974 23 8 -0.000031902 0.000011944 0.000024958 24 1 -0.000095315 0.000052792 0.000154737 25 1 0.000095315 -0.000052792 -0.000154737 26 8 0.000031902 -0.000011944 -0.000024958 27 1 -0.000126651 0.000043341 0.000011972 28 1 -0.000007771 0.000000367 -0.000001956 29 1 -0.000000196 0.000000765 0.000003377 30 1 0.000000948 -0.000001803 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154737 RMS 0.000041867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344507 RMS 0.000080618 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.29D-06 DEPred=-6.12D-06 R=-8.65D-01 Trust test=-8.65D-01 RLast= 4.48D-02 DXMaxT set to 5.82D-02 ITU= -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00606 0.00816 0.00832 0.00849 Eigenvalues --- 0.01692 0.01706 0.01868 0.01885 0.02083 Eigenvalues --- 0.02097 0.02133 0.02148 0.02174 0.02176 Eigenvalues --- 0.02187 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02228 0.02237 0.02315 Eigenvalues --- 0.02931 0.04417 0.15880 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.16659 0.21966 Eigenvalues --- 0.22000 0.22000 0.22000 0.22004 0.22023 Eigenvalues --- 0.23473 0.23609 0.24850 0.24998 0.25000 Eigenvalues --- 0.25000 0.25080 0.32023 0.32776 0.32939 Eigenvalues --- 0.33041 0.35441 0.35494 0.35557 0.35558 Eigenvalues --- 0.35571 0.35573 0.35595 0.35595 0.35735 Eigenvalues --- 0.35742 0.35852 0.36666 0.40427 0.42025 Eigenvalues --- 0.42407 0.42512 0.44669 0.45950 0.46219 Eigenvalues --- 0.46256 0.46859 0.47120 0.47813 0.47840 Eigenvalues --- 0.56235 0.58564 0.94768 0.95325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.59469362D-05. 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 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03487406 RMS(Int)= 0.00075726 Iteration 2 RMS(Cart)= 0.00098486 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 8.84D-08 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00002 0.00000 0.00006 0.00006 2.63485 R2 2.61777 -0.00001 0.00000 0.00008 0.00008 2.61784 R3 2.04735 -0.00000 0.00000 -0.00001 -0.00001 2.04734 R4 2.62673 -0.00003 0.00000 0.00004 0.00004 2.62677 R5 2.04778 0.00000 0.00000 -0.00001 -0.00001 2.04778 R6 2.62754 -0.00000 0.00000 0.00005 0.00005 2.62759 R7 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R8 2.64476 0.00013 0.00000 -0.00033 -0.00033 2.64444 R9 2.04345 -0.00010 0.00000 0.00035 0.00035 2.04380 R10 2.64772 0.00002 0.00000 -0.00021 -0.00021 2.64751 R11 2.82640 0.00016 0.00000 -0.00050 -0.00050 2.82590 R12 2.04496 -0.00001 0.00000 0.00007 0.00007 2.04503 R13 2.82218 0.00002 0.00000 0.00000 0.00000 2.82218 R14 2.30714 0.00002 0.00000 -0.00023 -0.00023 2.30691 R15 2.52228 -0.00009 0.00000 -0.00019 -0.00019 2.52209 R16 2.04423 -0.00014 0.00000 0.00015 0.00015 2.04438 R17 2.82218 0.00002 0.00000 0.00000 0.00000 2.82218 R18 2.04423 -0.00014 0.00000 0.00015 0.00015 2.04438 R19 2.82640 0.00016 0.00000 -0.00050 -0.00050 2.82590 R20 2.30714 0.00002 0.00000 -0.00023 -0.00023 2.30691 R21 2.64772 0.00002 0.00000 -0.00021 -0.00021 2.64751 R22 2.64476 0.00013 0.00000 -0.00033 -0.00033 2.64444 R23 2.61777 -0.00001 0.00000 0.00008 0.00008 2.61784 R24 2.04496 -0.00001 0.00000 0.00007 0.00007 2.04503 R25 2.63479 -0.00002 0.00000 0.00006 0.00006 2.63485 R26 2.04735 -0.00000 0.00000 -0.00001 -0.00001 2.04734 R27 2.62673 -0.00003 0.00000 0.00004 0.00004 2.62677 R28 2.04778 0.00000 0.00000 -0.00001 -0.00001 2.04778 R29 2.62754 -0.00000 0.00000 0.00005 0.00005 2.62759 R30 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R31 2.04345 -0.00010 0.00000 0.00035 0.00035 2.04380 A1 2.09492 0.00001 0.00000 -0.00001 -0.00001 2.09491 A2 2.09483 -0.00001 0.00000 -0.00009 -0.00009 2.09475 A3 2.09343 -0.00001 0.00000 0.00010 0.00010 2.09353 A4 2.09327 -0.00001 0.00000 0.00021 0.00021 2.09348 A5 2.09538 0.00001 0.00000 -0.00018 -0.00018 2.09520 A6 2.09454 0.00000 0.00000 -0.00003 -0.00003 2.09451 A7 2.09609 0.00001 0.00000 -0.00019 -0.00018 2.09591 A8 2.09708 -0.00001 0.00000 0.00007 0.00007 2.09714 A9 2.09002 0.00000 0.00000 0.00012 0.00012 2.09014 A10 2.10183 0.00003 0.00000 -0.00025 -0.00025 2.10158 A11 2.07250 -0.00009 0.00000 0.00104 0.00104 2.07354 A12 2.10880 0.00006 0.00000 -0.00084 -0.00085 2.10795 A13 2.07536 -0.00011 0.00000 0.00068 0.00068 2.07604 A14 2.15167 0.00031 0.00000 -0.00188 -0.00188 2.14979 A15 2.05609 -0.00020 0.00000 0.00113 0.00113 2.05721 A16 2.10486 0.00006 0.00000 -0.00047 -0.00047 2.10439 A17 2.11371 -0.00002 0.00000 0.00007 0.00007 2.11378 A18 2.06461 -0.00004 0.00000 0.00040 0.00040 2.06501 A19 2.07893 0.00034 0.00000 -0.00173 -0.00173 2.07720 A20 2.10490 -0.00013 0.00000 0.00070 0.00070 2.10559 A21 2.09935 -0.00021 0.00000 0.00101 0.00101 2.10036 A22 2.11295 -0.00006 0.00000 0.00093 0.00092 2.11387 A23 2.10319 0.00013 0.00000 -0.00230 -0.00230 2.10089 A24 2.06703 -0.00007 0.00000 0.00135 0.00134 2.06837 A25 2.11295 -0.00006 0.00000 0.00093 0.00092 2.11387 A26 2.06703 -0.00007 0.00000 0.00135 0.00134 2.06837 A27 2.10319 0.00013 0.00000 -0.00230 -0.00230 2.10089 A28 2.07893 0.00034 0.00000 -0.00173 -0.00173 2.07720 A29 2.09935 -0.00021 0.00000 0.00101 0.00101 2.10036 A30 2.10490 -0.00013 0.00000 0.00070 0.00070 2.10559 A31 2.05609 -0.00020 0.00000 0.00113 0.00113 2.05721 A32 2.15167 0.00031 0.00000 -0.00188 -0.00188 2.14979 A33 2.07536 -0.00011 0.00000 0.00068 0.00068 2.07604 A34 2.10486 0.00006 0.00000 -0.00047 -0.00047 2.10439 A35 2.06461 -0.00004 0.00000 0.00040 0.00040 2.06501 A36 2.11371 -0.00002 0.00000 0.00007 0.00007 2.11378 A37 2.09492 0.00001 0.00000 -0.00001 -0.00001 2.09491 A38 2.09343 -0.00001 0.00000 0.00010 0.00010 2.09353 A39 2.09483 -0.00001 0.00000 -0.00009 -0.00009 2.09475 A40 2.09327 -0.00001 0.00000 0.00021 0.00021 2.09348 A41 2.09538 0.00001 0.00000 -0.00018 -0.00018 2.09520 A42 2.09454 0.00000 0.00000 -0.00003 -0.00003 2.09451 A43 2.09609 0.00001 0.00000 -0.00019 -0.00018 2.09591 A44 2.09708 -0.00001 0.00000 0.00007 0.00007 2.09714 A45 2.09002 0.00000 0.00000 0.00012 0.00012 2.09014 A46 2.10183 0.00003 0.00000 -0.00025 -0.00025 2.10158 A47 2.10880 0.00006 0.00000 -0.00084 -0.00085 2.10795 A48 2.07250 -0.00009 0.00000 0.00104 0.00104 2.07354 D1 -0.00092 0.00000 0.00000 -0.00056 -0.00056 -0.00148 D2 3.14013 -0.00000 0.00000 -0.00076 -0.00076 3.13937 D3 -3.14149 0.00000 0.00000 0.00015 0.00015 -3.14133 D4 -0.00044 -0.00000 0.00000 -0.00004 -0.00004 -0.00048 D5 0.00604 0.00001 0.00000 0.00318 0.00318 0.00922 D6 -3.13559 0.00000 0.00000 0.00301 0.00301 -3.13259 D7 -3.13658 0.00001 0.00000 0.00247 0.00247 -3.13411 D8 0.00498 -0.00000 0.00000 0.00229 0.00229 0.00727 D9 -0.00495 -0.00001 0.00000 -0.00244 -0.00244 -0.00739 D10 3.13712 -0.00001 0.00000 -0.00214 -0.00214 3.13498 D11 3.13719 -0.00000 0.00000 -0.00225 -0.00225 3.13494 D12 -0.00392 -0.00000 0.00000 -0.00195 -0.00195 -0.00587 D13 0.00573 0.00000 0.00000 0.00285 0.00285 0.00858 D14 3.13618 -0.00002 0.00000 -0.00234 -0.00234 3.13384 D15 -3.13633 0.00000 0.00000 0.00255 0.00255 -3.13379 D16 -0.00588 -0.00002 0.00000 -0.00264 -0.00264 -0.00852 D17 -0.00067 0.00001 0.00000 -0.00025 -0.00025 -0.00092 D18 3.12841 -0.00001 0.00000 -0.00635 -0.00634 3.12207 D19 -3.13088 0.00003 0.00000 0.00503 0.00502 -3.12586 D20 -0.00180 0.00001 0.00000 -0.00106 -0.00106 -0.00287 D21 -0.00522 -0.00001 0.00000 -0.00276 -0.00277 -0.00799 D22 3.13641 -0.00001 0.00000 -0.00259 -0.00259 3.13381 D23 -3.13499 0.00000 0.00000 0.00302 0.00302 -3.13197 D24 0.00664 0.00001 0.00000 0.00319 0.00319 0.00983 D25 0.12648 0.00007 0.00000 0.06384 0.06384 0.19032 D26 -3.02002 0.00004 0.00000 0.05991 0.05991 -2.96011 D27 -3.02749 0.00005 0.00000 0.05781 0.05781 -2.96969 D28 0.10919 0.00002 0.00000 0.05388 0.05388 0.16307 D29 -3.04964 0.00000 0.00000 0.02471 0.02471 -3.02493 D30 0.09856 0.00004 0.00000 0.02980 0.02980 0.12836 D31 0.09685 0.00003 0.00000 0.02863 0.02863 0.12547 D32 -3.03813 0.00006 0.00000 0.03372 0.03371 -3.00442 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00648 0.00004 0.00000 0.00500 0.00501 0.01149 D35 -0.00648 -0.00004 0.00000 -0.00500 -0.00501 -0.01149 D36 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D37 3.04964 -0.00000 0.00000 -0.02471 -0.02471 3.02493 D38 -0.09685 -0.00003 0.00000 -0.02863 -0.02863 -0.12547 D39 -0.09856 -0.00004 0.00000 -0.02980 -0.02980 -0.12836 D40 3.03813 -0.00006 0.00000 -0.03372 -0.03371 3.00442 D41 3.02749 -0.00005 0.00000 -0.05781 -0.05781 2.96969 D42 -0.12648 -0.00007 0.00000 -0.06384 -0.06384 -0.19032 D43 -0.10919 -0.00002 0.00000 -0.05388 -0.05388 -0.16307 D44 3.02002 -0.00004 0.00000 -0.05991 -0.05991 2.96011 D45 3.13499 -0.00000 0.00000 -0.00302 -0.00302 3.13197 D46 -0.00664 -0.00001 0.00000 -0.00319 -0.00319 -0.00983 D47 0.00522 0.00001 0.00000 0.00276 0.00277 0.00799 D48 -3.13641 0.00001 0.00000 0.00259 0.00259 -3.13381 D49 -3.12841 0.00001 0.00000 0.00635 0.00634 -3.12207 D50 0.00180 -0.00001 0.00000 0.00106 0.00106 0.00287 D51 0.00067 -0.00001 0.00000 0.00025 0.00025 0.00092 D52 3.13088 -0.00003 0.00000 -0.00503 -0.00502 3.12586 D53 -0.00604 -0.00001 0.00000 -0.00318 -0.00318 -0.00922 D54 3.13658 -0.00001 0.00000 -0.00247 -0.00247 3.13411 D55 3.13559 -0.00000 0.00000 -0.00301 -0.00301 3.13259 D56 -0.00498 0.00000 0.00000 -0.00229 -0.00229 -0.00727 D57 0.00092 -0.00000 0.00000 0.00056 0.00056 0.00148 D58 -3.14013 0.00000 0.00000 0.00076 0.00076 -3.13937 D59 3.14149 -0.00000 0.00000 -0.00015 -0.00015 3.14133 D60 0.00044 0.00000 0.00000 0.00004 0.00004 0.00048 D61 0.00495 0.00001 0.00000 0.00244 0.00244 0.00739 D62 -3.13712 0.00001 0.00000 0.00214 0.00214 -3.13498 D63 -3.13719 0.00000 0.00000 0.00225 0.00225 -3.13494 D64 0.00392 0.00000 0.00000 0.00195 0.00195 0.00587 D65 -0.00573 -0.00000 0.00000 -0.00285 -0.00285 -0.00858 D66 -3.13618 0.00002 0.00000 0.00234 0.00234 -3.13384 D67 3.13633 -0.00000 0.00000 -0.00255 -0.00255 3.13379 D68 0.00588 0.00002 0.00000 0.00264 0.00264 0.00852 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.178898 0.001800 NO RMS Displacement 0.034951 0.001200 NO Predicted change in Energy=-1.342886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006304 -0.046107 0.000601 2 6 0 0.011488 -0.015911 1.394566 3 6 0 1.217745 0.041488 2.082914 4 6 0 2.419292 0.059937 1.383393 5 6 0 2.424968 0.031367 -0.015679 6 6 0 1.202260 -0.017157 -0.697910 7 1 0 1.218360 -0.031503 -1.779878 8 6 0 3.678579 0.073329 -0.829881 9 6 0 4.993971 -0.098277 -0.143850 10 6 0 6.142489 0.062712 -0.804330 11 6 0 7.457881 -0.108894 -0.118299 12 6 0 8.711492 -0.066932 -0.932501 13 6 0 9.934200 -0.018408 -0.250270 14 6 0 11.130156 0.010543 -0.948781 15 6 0 11.124972 -0.019654 -2.342746 16 6 0 9.918715 -0.077053 -3.031094 17 6 0 8.717168 -0.095502 -2.331573 18 1 0 7.791099 -0.147694 -2.887797 19 1 0 9.910930 -0.106843 -4.113871 20 1 0 12.060411 0.000897 -2.889372 21 1 0 12.069655 0.055038 -0.411075 22 1 0 9.918100 -0.004062 0.831698 23 8 0 7.506313 -0.271521 1.090613 24 1 0 6.102661 0.332398 -1.851260 25 1 0 5.033799 -0.367963 0.903080 26 8 0 3.630147 0.235956 -2.038793 27 1 0 3.345361 0.112129 1.939617 28 1 0 1.225530 0.071278 3.165691 29 1 0 -0.923951 -0.036462 1.941192 30 1 0 -0.933195 -0.090603 -0.537105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394301 0.000000 3 C 2.410661 1.390027 0.000000 4 C 2.783140 2.409025 1.390462 0.000000 5 C 2.419959 2.795695 2.421070 1.399375 0.000000 6 C 1.385304 2.407570 2.781485 2.412247 1.401003 7 H 2.153926 3.396156 3.863481 3.384801 2.138283 8 C 3.766904 4.289951 3.813278 2.546481 1.495402 9 C 4.990031 5.215232 4.386102 2.997744 2.575463 10 C 6.189712 6.513870 5.708742 4.318372 3.800384 11 C 7.452790 7.599091 6.618705 5.260320 5.035913 12 C 8.755079 9.005993 8.078411 6.706060 6.353787 13 C 9.931104 10.058117 9.023520 7.690828 7.513061 14 C 11.164436 11.362956 10.365714 9.017795 8.755079 15 C 11.362956 11.725061 10.850961 9.469916 9.005993 16 C 10.365714 10.850961 10.093265 8.703321 8.078411 17 C 9.017795 9.469916 8.703321 7.313575 6.706060 18 H 8.303987 8.881348 8.243345 6.866038 6.089046 19 H 10.725399 11.329170 10.676778 9.293673 8.535450 20 H 12.395792 12.787844 11.928482 10.545671 10.054890 21 H 12.070797 12.192816 11.134815 9.815785 9.652817 22 H 9.946667 9.922597 8.789982 7.519347 7.540976 23 O 7.582155 7.505340 6.374066 5.106208 5.209193 24 H 6.382650 6.910795 6.278913 4.909625 4.121335 25 H 5.117984 5.058568 4.015211 2.692479 2.794562 26 O 4.167845 4.994605 4.779745 3.634351 2.363748 27 H 3.864469 3.380560 2.133606 1.081533 2.162597 28 H 3.393830 2.149043 1.083215 2.145176 3.400199 29 H 2.152060 1.083637 2.147795 3.390827 3.879330 30 H 1.083404 2.151593 3.392416 3.866541 3.400591 6 7 8 9 10 6 C 0.000000 7 H 1.082182 0.000000 8 C 2.481483 2.639348 0.000000 9 C 3.832836 4.115371 1.493433 0.000000 10 C 4.942021 5.020719 2.464066 1.334634 0.000000 11 C 6.283086 6.457434 3.850024 2.464066 1.493433 12 C 7.513061 7.540976 5.035913 3.800384 2.575463 13 C 8.743407 8.849053 6.283086 4.942021 3.832836 14 C 9.931104 9.946667 7.452790 6.189712 4.990031 15 C 10.058117 9.922597 7.599091 6.513870 5.215232 16 C 9.023520 8.789982 6.618705 5.708742 4.386102 17 C 7.690828 7.519347 5.260320 4.318372 2.997744 18 H 6.944454 6.666474 4.603986 3.918624 2.665149 19 H 9.355093 9.000776 7.046932 6.319622 5.018262 20 H 11.077106 10.898720 8.631446 7.581709 6.274792 21 H 10.871419 10.937628 8.401541 7.082388 5.940202 22 H 8.849053 9.083312 6.457434 5.020719 4.115371 23 O 6.557789 6.916334 4.296367 2.804599 2.358503 24 H 5.046418 4.898358 2.643200 2.080847 1.081840 25 H 4.167364 4.676434 2.243772 1.081840 2.080847 26 O 2.785080 2.440346 1.220763 2.358503 2.804599 27 H 3.400904 4.287121 2.789742 2.665149 3.918624 28 H 3.864683 4.946642 4.688501 5.018262 6.319622 29 H 3.389101 4.293703 5.373470 6.274792 7.581709 30 H 2.142759 2.485390 4.623964 5.940202 7.082388 11 12 13 14 15 11 C 0.000000 12 C 1.495402 0.000000 13 C 2.481483 1.401003 0.000000 14 C 3.766904 2.419959 1.385304 0.000000 15 C 4.289951 2.795695 2.407570 1.394301 0.000000 16 C 3.813278 2.421070 2.781485 2.410661 1.390027 17 C 2.546481 1.399375 2.412247 2.783140 2.409025 18 H 2.789742 2.162597 3.400904 3.864469 3.380560 19 H 4.688501 3.400199 3.864683 3.393830 2.149043 20 H 5.373470 3.879330 3.389101 2.152060 1.083637 21 H 4.623964 3.400591 2.142759 1.083404 2.151593 22 H 2.639348 2.138283 1.082182 2.153926 3.396156 23 O 1.220763 2.363748 2.785080 4.167845 4.994605 24 H 2.243772 2.794562 4.167364 5.117984 5.058568 25 H 2.643200 4.121335 5.046418 6.382650 6.910795 26 O 4.296367 5.209193 6.557789 7.582155 7.505340 27 H 4.603986 6.089046 6.944454 8.303987 8.881348 28 H 7.046932 8.535450 9.355093 10.725399 11.329170 29 H 8.631446 10.054890 11.077106 12.395792 12.787844 30 H 8.401541 9.652817 10.871419 12.070797 12.192816 16 17 18 19 20 16 C 0.000000 17 C 1.390462 0.000000 18 H 2.133606 1.081533 0.000000 19 H 1.083215 2.145176 2.449206 0.000000 20 H 2.147795 3.390827 4.271898 2.476141 0.000000 21 H 3.392416 3.866541 4.947857 4.289172 2.478906 22 H 3.863481 3.384801 4.287121 4.946642 4.293703 23 O 4.779745 3.634351 3.990511 5.735499 6.054280 24 H 4.015211 2.692479 2.038558 4.451432 6.056596 25 H 6.278913 4.909625 4.692757 7.001741 7.993249 26 O 6.374066 5.106208 4.263979 6.623571 8.476325 27 H 8.243345 6.866038 6.567802 8.933048 9.964116 28 H 10.676778 9.293673 8.933048 11.334015 12.412227 29 H 11.928482 10.545671 9.964116 12.412227 13.853859 30 H 11.134815 9.815785 9.035613 11.418781 13.205125 21 22 23 24 25 21 H 0.000000 22 H 2.485390 0.000000 23 O 4.815163 2.440346 0.000000 24 H 6.144597 4.676434 3.315052 0.000000 25 H 7.170021 4.898358 2.481491 3.036339 0.000000 26 O 8.596946 6.916334 5.007532 2.481491 3.315052 27 H 9.035613 6.666474 4.263979 4.692757 2.038558 28 H 11.418781 9.000776 6.623571 7.001741 4.451432 29 H 13.205125 10.898720 8.476325 7.993249 6.056596 30 H 13.004276 10.937628 8.596946 7.170021 6.144597 26 27 28 29 30 26 O 0.000000 27 H 3.990511 0.000000 28 H 5.735499 2.449206 0.000000 29 H 6.054280 4.271898 2.476141 0.000000 30 H 4.815163 4.947857 4.289172 2.478906 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.561926 -0.028325 0.474691 2 6 0 -5.556742 0.001872 1.868656 3 6 0 -4.350485 0.059270 2.557004 4 6 0 -3.148938 0.077719 1.857483 5 6 0 -3.143262 0.049149 0.458411 6 6 0 -4.365970 0.000626 -0.223820 7 1 0 -4.349870 -0.013720 -1.305788 8 6 0 -1.889651 0.091111 -0.355791 9 6 0 -0.574259 -0.080495 0.330240 10 6 0 0.574259 0.080495 -0.330240 11 6 0 1.889651 -0.091111 0.355791 12 6 0 3.143262 -0.049149 -0.458411 13 6 0 4.365970 -0.000626 0.223820 14 6 0 5.561926 0.028325 -0.474691 15 6 0 5.556742 -0.001872 -1.868656 16 6 0 4.350485 -0.059270 -2.557004 17 6 0 3.148938 -0.077719 -1.857483 18 1 0 2.222869 -0.129912 -2.413707 19 1 0 4.342700 -0.089060 -3.639781 20 1 0 6.492181 0.018680 -2.415282 21 1 0 6.501425 0.072820 0.063015 22 1 0 4.349870 0.013720 1.305788 23 8 0 1.938083 -0.253739 1.564703 24 1 0 0.534431 0.350180 -1.377170 25 1 0 -0.534431 -0.350180 1.377170 26 8 0 -1.938083 0.253739 -1.564703 27 1 0 -2.222869 0.129912 2.413707 28 1 0 -4.342700 0.089060 3.639781 29 1 0 -6.492181 -0.018680 2.415282 30 1 0 -6.501425 -0.072820 -0.063015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5616083 0.1444258 0.1323557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.5140398763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.13D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.05D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004800 0.000038 0.001833 Ang= -0.59 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) 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. SCF Done: E(RB3LYP) = -767.583567862 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000037076 0.000007072 0.000059495 2 6 -0.000026988 -0.000006856 -0.000059194 3 6 0.000074644 -0.000006798 0.000003965 4 6 -0.000035159 -0.000011503 0.000103059 5 6 -0.000044453 0.000046841 -0.000110614 6 6 0.000079037 0.000015405 0.000002944 7 1 -0.000006874 -0.000002374 0.000005869 8 6 -0.000034905 -0.000032181 0.000058006 9 6 0.000061890 -0.000002326 -0.000018352 10 6 -0.000061890 0.000002326 0.000018352 11 6 0.000034905 0.000032181 -0.000058006 12 6 0.000044453 -0.000046841 0.000110614 13 6 -0.000079037 -0.000015405 -0.000002944 14 6 0.000037076 -0.000007072 -0.000059495 15 6 0.000026988 0.000006856 0.000059194 16 6 -0.000074644 0.000006798 -0.000003965 17 6 0.000035159 0.000011503 -0.000103059 18 1 0.000012067 0.000014968 0.000016213 19 1 0.000014086 -0.000000402 -0.000000715 20 1 -0.000000993 -0.000007520 -0.000006611 21 1 -0.000001460 0.000004364 0.000003164 22 1 0.000006874 0.000002374 -0.000005869 23 8 -0.000014926 0.000024222 0.000054934 24 1 -0.000018922 0.000014991 -0.000014122 25 1 0.000018922 -0.000014991 0.000014122 26 8 0.000014926 -0.000024222 -0.000054934 27 1 -0.000012067 -0.000014968 -0.000016213 28 1 -0.000014086 0.000000402 0.000000715 29 1 0.000000993 0.000007520 0.000006611 30 1 0.000001460 -0.000004364 -0.000003164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110614 RMS 0.000038069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074360 RMS 0.000021239 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.77D-05 DEPred=-1.34D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 9.7893D-02 5.6265D-01 Trust test= 2.07D+00 RLast= 1.88D-01 DXMaxT set to 9.79D-02 ITU= 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00604 0.00816 0.00832 0.00849 Eigenvalues --- 0.01693 0.01707 0.01871 0.01878 0.02067 Eigenvalues --- 0.02097 0.02129 0.02148 0.02174 0.02176 Eigenvalues --- 0.02187 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02226 0.02237 0.02317 Eigenvalues --- 0.02931 0.04376 0.15826 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16657 0.21843 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22012 Eigenvalues --- 0.23473 0.23594 0.24666 0.24996 0.24999 Eigenvalues --- 0.25000 0.25072 0.31997 0.32776 0.32832 Eigenvalues --- 0.33041 0.35236 0.35494 0.35554 0.35557 Eigenvalues --- 0.35571 0.35571 0.35588 0.35595 0.35731 Eigenvalues --- 0.35735 0.35852 0.35876 0.39438 0.42023 Eigenvalues --- 0.42354 0.42514 0.43966 0.45950 0.46175 Eigenvalues --- 0.46256 0.46817 0.47120 0.47806 0.47840 Eigenvalues --- 0.51411 0.58065 0.94768 0.95171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.39340752D-06. 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=T Rises=F RFO-DIIS coefs: 0.27878 2.74697 -2.00000 0.15667 -0.18242 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02279804 RMS(Int)= 0.00028778 Iteration 2 RMS(Cart)= 0.00040401 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 6.28D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63485 -0.00004 -0.00012 -0.00002 -0.00014 2.63470 R2 2.61784 0.00004 0.00002 0.00001 0.00004 2.61788 R3 2.04734 0.00000 0.00002 -0.00002 0.00000 2.04734 R4 2.62677 0.00003 0.00001 0.00002 0.00003 2.62680 R5 2.04778 0.00000 0.00000 0.00001 0.00001 2.04779 R6 2.62759 -0.00004 -0.00008 -0.00004 -0.00012 2.62747 R7 2.04698 0.00000 0.00003 -0.00003 -0.00000 2.04697 R8 2.64444 0.00007 0.00051 -0.00010 0.00040 2.64484 R9 2.04380 -0.00002 -0.00038 0.00006 -0.00032 2.04348 R10 2.64751 -0.00005 0.00004 -0.00000 0.00003 2.64755 R11 2.82590 0.00001 0.00050 -0.00007 0.00043 2.82633 R12 2.04503 -0.00001 -0.00001 -0.00006 -0.00007 2.04496 R13 2.82218 0.00004 0.00026 -0.00018 0.00008 2.82226 R14 2.30691 0.00005 0.00020 -0.00002 0.00018 2.30709 R15 2.52209 -0.00003 0.00039 -0.00045 -0.00006 2.52203 R16 2.04438 0.00002 0.00021 -0.00048 -0.00026 2.04412 R17 2.82218 0.00004 0.00026 -0.00018 0.00008 2.82226 R18 2.04438 0.00002 0.00021 -0.00048 -0.00026 2.04412 R19 2.82590 0.00001 0.00050 -0.00007 0.00043 2.82633 R20 2.30691 0.00005 0.00020 -0.00002 0.00018 2.30709 R21 2.64751 -0.00005 0.00004 -0.00000 0.00003 2.64755 R22 2.64444 0.00007 0.00051 -0.00010 0.00040 2.64484 R23 2.61784 0.00004 0.00002 0.00001 0.00004 2.61788 R24 2.04503 -0.00001 -0.00001 -0.00006 -0.00007 2.04496 R25 2.63485 -0.00004 -0.00012 -0.00002 -0.00014 2.63470 R26 2.04734 0.00000 0.00002 -0.00002 0.00000 2.04734 R27 2.62677 0.00003 0.00001 0.00002 0.00003 2.62680 R28 2.04778 0.00000 0.00000 0.00001 0.00001 2.04779 R29 2.62759 -0.00004 -0.00008 -0.00004 -0.00012 2.62747 R30 2.04698 0.00000 0.00003 -0.00003 -0.00000 2.04697 R31 2.04380 -0.00002 -0.00038 0.00006 -0.00032 2.04348 A1 2.09491 0.00000 0.00002 -0.00000 0.00002 2.09493 A2 2.09475 0.00000 0.00008 -0.00000 0.00008 2.09482 A3 2.09353 -0.00001 -0.00010 0.00000 -0.00009 2.09343 A4 2.09348 0.00000 -0.00014 -0.00001 -0.00014 2.09333 A5 2.09520 0.00000 0.00017 -0.00001 0.00016 2.09536 A6 2.09451 -0.00001 -0.00004 0.00002 -0.00002 2.09449 A7 2.09591 -0.00000 0.00011 0.00000 0.00011 2.09602 A8 2.09714 -0.00001 -0.00015 0.00001 -0.00014 2.09701 A9 2.09014 0.00002 0.00003 -0.00001 0.00002 2.09016 A10 2.10158 0.00000 0.00022 -0.00001 0.00021 2.10179 A11 2.07354 0.00001 -0.00081 0.00010 -0.00071 2.07283 A12 2.10795 -0.00001 0.00063 -0.00010 0.00054 2.10849 A13 2.07604 -0.00001 -0.00059 0.00005 -0.00054 2.07550 A14 2.14979 0.00001 0.00171 -0.00028 0.00144 2.15123 A15 2.05721 0.00000 -0.00106 0.00021 -0.00085 2.05637 A16 2.10439 0.00000 0.00040 -0.00004 0.00036 2.10476 A17 2.11378 -0.00001 -0.00015 0.00003 -0.00012 2.11366 A18 2.06501 0.00000 -0.00026 0.00002 -0.00024 2.06477 A19 2.07720 0.00006 0.00205 -0.00049 0.00156 2.07876 A20 2.10559 -0.00001 -0.00088 0.00034 -0.00054 2.10505 A21 2.10036 -0.00005 -0.00116 0.00015 -0.00101 2.09935 A22 2.11387 -0.00003 -0.00091 0.00016 -0.00074 2.11313 A23 2.10089 0.00003 0.00186 -0.00009 0.00178 2.10267 A24 2.06837 -0.00000 -0.00093 -0.00008 -0.00101 2.06736 A25 2.11387 -0.00003 -0.00091 0.00016 -0.00074 2.11313 A26 2.06837 -0.00000 -0.00093 -0.00008 -0.00101 2.06736 A27 2.10089 0.00003 0.00186 -0.00009 0.00178 2.10267 A28 2.07720 0.00006 0.00205 -0.00049 0.00156 2.07876 A29 2.10036 -0.00005 -0.00116 0.00015 -0.00101 2.09935 A30 2.10559 -0.00001 -0.00088 0.00034 -0.00054 2.10505 A31 2.05721 0.00000 -0.00106 0.00021 -0.00085 2.05637 A32 2.14979 0.00001 0.00171 -0.00028 0.00144 2.15123 A33 2.07604 -0.00001 -0.00059 0.00005 -0.00054 2.07550 A34 2.10439 0.00000 0.00040 -0.00004 0.00036 2.10476 A35 2.06501 0.00000 -0.00026 0.00002 -0.00024 2.06477 A36 2.11378 -0.00001 -0.00015 0.00003 -0.00012 2.11366 A37 2.09491 0.00000 0.00002 -0.00000 0.00002 2.09493 A38 2.09353 -0.00001 -0.00010 0.00000 -0.00009 2.09343 A39 2.09475 0.00000 0.00008 -0.00000 0.00008 2.09482 A40 2.09348 0.00000 -0.00014 -0.00001 -0.00014 2.09333 A41 2.09520 0.00000 0.00017 -0.00001 0.00016 2.09536 A42 2.09451 -0.00001 -0.00004 0.00002 -0.00002 2.09449 A43 2.09591 -0.00000 0.00011 0.00000 0.00011 2.09602 A44 2.09714 -0.00001 -0.00015 0.00001 -0.00014 2.09701 A45 2.09014 0.00002 0.00003 -0.00001 0.00002 2.09016 A46 2.10158 0.00000 0.00022 -0.00001 0.00021 2.10179 A47 2.10795 -0.00001 0.00063 -0.00010 0.00054 2.10849 A48 2.07354 0.00001 -0.00081 0.00010 -0.00071 2.07283 D1 -0.00148 -0.00000 0.00033 -0.00007 0.00026 -0.00122 D2 3.13937 -0.00000 0.00030 0.00004 0.00034 3.13971 D3 -3.14133 -0.00000 -0.00034 0.00007 -0.00027 3.14159 D4 -0.00048 -0.00000 -0.00036 0.00017 -0.00019 -0.00067 D5 0.00922 -0.00000 -0.00241 0.00038 -0.00203 0.00719 D6 -3.13259 -0.00000 -0.00214 0.00025 -0.00189 -3.13448 D7 -3.13411 -0.00000 -0.00175 0.00025 -0.00150 -3.13561 D8 0.00727 0.00000 -0.00147 0.00011 -0.00136 0.00590 D9 -0.00739 0.00000 0.00182 -0.00011 0.00171 -0.00568 D10 3.13498 0.00000 0.00159 -0.00021 0.00138 3.13635 D11 3.13494 0.00000 0.00185 -0.00022 0.00163 3.13658 D12 -0.00587 0.00000 0.00161 -0.00032 0.00130 -0.00458 D13 0.00858 -0.00000 -0.00191 -0.00002 -0.00193 0.00665 D14 3.13384 0.00000 0.00212 -0.00063 0.00149 3.13534 D15 -3.13379 0.00000 -0.00167 0.00008 -0.00160 -3.13538 D16 -0.00852 0.00001 0.00235 -0.00053 0.00183 -0.00669 D17 -0.00092 -0.00000 -0.00015 0.00033 0.00018 -0.00074 D18 3.12207 0.00000 0.00439 -0.00053 0.00385 3.12592 D19 -3.12586 -0.00001 -0.00425 0.00094 -0.00330 -3.12916 D20 -0.00287 -0.00001 0.00029 0.00008 0.00037 -0.00250 D21 -0.00799 0.00001 0.00231 -0.00051 0.00180 -0.00619 D22 3.13381 0.00000 0.00205 -0.00038 0.00167 3.13548 D23 -3.13197 0.00000 -0.00200 0.00031 -0.00169 -3.13366 D24 0.00983 -0.00000 -0.00227 0.00044 -0.00183 0.00801 D25 0.19032 -0.00004 -0.05214 0.00991 -0.04222 0.14810 D26 -2.96011 -0.00002 -0.04881 0.00932 -0.03948 -2.99960 D27 -2.96969 -0.00004 -0.04765 0.00906 -0.03859 -3.00827 D28 0.16307 -0.00002 -0.04432 0.00847 -0.03585 0.12722 D29 -3.02493 0.00003 -0.01657 0.00565 -0.01092 -3.03585 D30 0.12836 0.00002 -0.02057 0.00642 -0.01414 0.11422 D31 0.12547 0.00001 -0.01989 0.00624 -0.01365 0.11182 D32 -3.00442 0.00000 -0.02389 0.00701 -0.01687 -3.02129 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.01149 -0.00001 -0.00393 0.00076 -0.00317 0.00831 D35 -0.01149 0.00001 0.00393 -0.00076 0.00317 -0.00831 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.02493 -0.00003 0.01657 -0.00565 0.01092 3.03585 D38 -0.12547 -0.00001 0.01989 -0.00624 0.01365 -0.11182 D39 -0.12836 -0.00002 0.02057 -0.00642 0.01414 -0.11422 D40 3.00442 -0.00000 0.02389 -0.00701 0.01687 3.02129 D41 2.96969 0.00004 0.04765 -0.00906 0.03859 3.00827 D42 -0.19032 0.00004 0.05214 -0.00991 0.04222 -0.14810 D43 -0.16307 0.00002 0.04432 -0.00847 0.03585 -0.12722 D44 2.96011 0.00002 0.04881 -0.00932 0.03948 2.99960 D45 3.13197 -0.00000 0.00200 -0.00031 0.00169 3.13366 D46 -0.00983 0.00000 0.00227 -0.00044 0.00183 -0.00801 D47 0.00799 -0.00001 -0.00231 0.00051 -0.00180 0.00619 D48 -3.13381 -0.00000 -0.00205 0.00038 -0.00167 -3.13548 D49 -3.12207 -0.00000 -0.00439 0.00053 -0.00385 -3.12592 D50 0.00287 0.00001 -0.00029 -0.00008 -0.00037 0.00250 D51 0.00092 0.00000 0.00015 -0.00033 -0.00018 0.00074 D52 3.12586 0.00001 0.00425 -0.00094 0.00330 3.12916 D53 -0.00922 0.00000 0.00241 -0.00038 0.00203 -0.00719 D54 3.13411 0.00000 0.00175 -0.00025 0.00150 3.13561 D55 3.13259 0.00000 0.00214 -0.00025 0.00189 3.13448 D56 -0.00727 -0.00000 0.00147 -0.00011 0.00136 -0.00590 D57 0.00148 0.00000 -0.00033 0.00007 -0.00026 0.00122 D58 -3.13937 0.00000 -0.00030 -0.00004 -0.00034 -3.13971 D59 3.14133 0.00000 0.00034 -0.00007 0.00027 -3.14159 D60 0.00048 0.00000 0.00036 -0.00017 0.00019 0.00067 D61 0.00739 -0.00000 -0.00182 0.00011 -0.00171 0.00568 D62 -3.13498 -0.00000 -0.00159 0.00021 -0.00138 -3.13635 D63 -3.13494 -0.00000 -0.00185 0.00022 -0.00163 -3.13658 D64 0.00587 -0.00000 -0.00161 0.00032 -0.00130 0.00458 D65 -0.00858 0.00000 0.00191 0.00002 0.00193 -0.00665 D66 -3.13384 -0.00000 -0.00212 0.00063 -0.00149 -3.13534 D67 3.13379 -0.00000 0.00167 -0.00008 0.00160 3.13538 D68 0.00852 -0.00001 -0.00235 0.00053 -0.00183 0.00669 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.108501 0.001800 NO RMS Displacement 0.022800 0.001200 NO Predicted change in Energy=-1.113736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004114 -0.032294 0.000488 2 6 0 0.008480 -0.009963 1.394528 3 6 0 1.214846 0.030107 2.083945 4 6 0 2.416984 0.041112 1.385411 5 6 0 2.423746 0.020069 -0.014002 6 6 0 1.200909 -0.013105 -0.696959 7 1 0 1.217633 -0.023333 -1.778927 8 6 0 3.677673 0.049849 -0.828672 9 6 0 4.995306 -0.088045 -0.139258 10 6 0 6.141154 0.052481 -0.808922 11 6 0 7.458787 -0.085414 -0.119508 12 6 0 8.712715 -0.055634 -0.934178 13 6 0 9.935551 -0.022460 -0.251221 14 6 0 11.132346 -0.003271 -0.948668 15 6 0 11.127980 -0.025602 -2.342708 16 6 0 9.921614 -0.065672 -3.032125 17 6 0 8.719476 -0.076676 -2.333591 18 1 0 7.793840 -0.113958 -2.891399 19 1 0 9.914358 -0.088023 -4.115083 20 1 0 12.063957 -0.012368 -2.888652 21 1 0 12.071790 0.027970 -0.409934 22 1 0 9.918827 -0.012231 0.830747 23 8 0 7.508457 -0.214105 1.093534 24 1 0 6.095996 0.277348 -1.866028 25 1 0 5.040464 -0.312912 0.917848 26 8 0 3.628003 0.178540 -2.041714 27 1 0 3.342620 0.078393 1.943219 28 1 0 1.222102 0.052459 3.166903 29 1 0 -0.927497 -0.023196 1.940472 30 1 0 -0.935330 -0.063534 -0.538246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394226 0.000000 3 C 2.410510 1.390043 0.000000 4 C 2.783045 2.409063 1.390398 0.000000 5 C 2.420241 2.796134 2.421347 1.399588 0.000000 6 C 1.385322 2.407533 2.781275 2.412062 1.401021 7 H 2.153840 3.396034 3.863243 3.384617 2.138118 8 C 3.766867 4.290591 3.814347 2.547857 1.495629 9 C 4.993459 5.217953 4.387308 2.998173 2.576879 10 C 6.190766 6.516807 5.712941 4.322576 3.801588 11 C 7.455828 7.602965 6.622338 5.263133 5.037252 12 C 8.758645 9.010475 8.082973 6.710147 6.356382 13 C 9.934631 10.062574 9.028093 7.694898 7.515671 14 C 11.168674 11.367981 10.370857 9.022607 8.758645 15 C 11.367981 11.730748 10.856730 9.475483 9.010475 16 C 10.370857 10.856730 10.099068 8.708933 8.082973 17 C 9.022607 9.475483 8.708933 7.318897 6.710147 18 H 8.309604 8.887734 8.249726 6.872098 6.093873 19 H 10.730982 11.335269 10.682857 9.299609 8.540482 20 H 12.401102 12.793755 11.934477 10.551520 10.059739 21 H 12.074804 12.197581 11.139690 9.820322 9.656169 22 H 9.949435 9.926370 8.793838 7.522509 7.542605 23 O 7.585708 7.508790 6.375743 5.106215 5.209200 24 H 6.378933 6.911702 6.284031 4.915566 4.120876 25 H 5.126901 5.063582 4.014075 2.688233 2.797577 26 O 4.165046 4.994420 4.781885 3.637394 2.363676 27 H 3.864204 3.380141 2.132969 1.081361 2.162972 28 H 3.393650 2.148973 1.083212 2.145131 3.400464 29 H 2.152097 1.083644 2.147803 3.390838 3.879777 30 H 1.083405 2.151573 3.392332 3.866448 3.400766 6 7 8 9 10 6 C 0.000000 7 H 1.082145 0.000000 8 C 2.481063 2.638207 0.000000 9 C 3.835896 4.118679 1.493474 0.000000 10 C 4.941949 5.018736 2.463561 1.334602 0.000000 11 C 6.284880 6.458292 3.849420 2.463561 1.493474 12 C 7.515671 7.542605 5.037252 3.801588 2.576879 13 C 8.746013 8.850762 6.284880 4.941949 3.835896 14 C 9.934631 9.949435 7.455828 6.190766 4.993459 15 C 10.062574 9.926370 7.602965 6.516807 5.217953 16 C 9.028093 8.793838 6.622338 5.712941 4.387308 17 C 7.694898 7.522509 5.263133 4.322576 2.998173 18 H 6.949279 6.670256 4.607007 3.925143 2.663792 19 H 9.360202 9.005267 7.050940 6.324892 5.018716 20 H 11.081937 10.902952 8.635806 7.584901 6.277665 21 H 10.874748 10.940270 8.404584 7.082609 5.944093 22 H 8.850762 9.084123 6.458292 5.018736 4.118679 23 O 6.559835 6.918229 4.294119 2.802070 2.357949 24 H 5.041127 4.888397 2.641240 2.080087 1.081701 25 H 4.176083 4.687268 2.244800 1.081701 2.080087 26 O 2.781345 2.433042 1.220860 2.357949 2.802070 27 H 3.400859 4.287224 2.792213 2.663792 3.925143 28 H 3.864476 4.946413 4.689824 5.018716 6.324892 29 H 3.389138 4.293660 5.374112 6.277665 7.584901 30 H 2.142720 2.485187 4.623527 5.944093 7.082609 11 12 13 14 15 11 C 0.000000 12 C 1.495629 0.000000 13 C 2.481063 1.401021 0.000000 14 C 3.766867 2.420241 1.385322 0.000000 15 C 4.290591 2.796134 2.407533 1.394226 0.000000 16 C 3.814347 2.421347 2.781275 2.410510 1.390043 17 C 2.547857 1.399588 2.412062 2.783045 2.409063 18 H 2.792213 2.162972 3.400859 3.864204 3.380141 19 H 4.689824 3.400464 3.864476 3.393650 2.148973 20 H 5.374112 3.879777 3.389138 2.152097 1.083644 21 H 4.623527 3.400766 2.142720 1.083405 2.151573 22 H 2.638207 2.138118 1.082145 2.153840 3.396034 23 O 1.220860 2.363676 2.781345 4.165046 4.994420 24 H 2.244800 2.797577 4.176083 5.126901 5.063582 25 H 2.641240 4.120876 5.041127 6.378933 6.911702 26 O 4.294119 5.209200 6.559835 7.585708 7.508790 27 H 4.607007 6.093873 6.949279 8.309604 8.887734 28 H 7.050940 8.540482 9.360202 10.730982 11.335269 29 H 8.635806 10.059739 11.081937 12.401102 12.793755 30 H 8.404584 9.656169 10.874748 12.074804 12.197581 16 17 18 19 20 16 C 0.000000 17 C 1.390398 0.000000 18 H 2.132969 1.081361 0.000000 19 H 1.083212 2.145131 2.448402 0.000000 20 H 2.147803 3.390838 4.271326 2.476011 0.000000 21 H 3.392332 3.866448 4.947592 4.289067 2.479059 22 H 3.863243 3.384617 4.287224 4.946413 4.293660 23 O 4.781885 3.637394 3.996394 5.738810 6.054014 24 H 4.014075 2.688233 2.021678 4.446531 6.061869 25 H 6.284031 4.915566 4.704363 7.009694 7.994325 26 O 6.375743 5.106215 4.261657 6.624816 8.480512 27 H 8.249726 6.872098 6.574488 8.939713 9.970805 28 H 10.682857 9.299609 8.939713 11.340299 12.418526 29 H 11.934477 10.551520 9.970805 12.418526 13.859958 30 H 11.139690 9.820322 9.040923 11.424102 13.210167 21 22 23 24 25 21 H 0.000000 22 H 2.485187 0.000000 23 O 4.810720 2.433042 0.000000 24 H 6.155690 4.687268 3.315958 0.000000 25 H 7.163711 4.888397 2.476211 3.035213 0.000000 26 O 8.601333 6.918229 5.004186 2.476211 3.315958 27 H 9.040923 6.670256 4.261657 4.704363 2.021678 28 H 11.424102 9.005267 6.624816 7.009694 4.446531 29 H 13.210167 10.902952 8.480512 7.994325 6.061869 30 H 13.008075 10.940270 8.601333 7.163711 6.155690 26 27 28 29 30 26 O 0.000000 27 H 3.996394 0.000000 28 H 5.738810 2.448402 0.000000 29 H 6.054014 4.271326 2.476011 0.000000 30 H 4.810720 4.947592 4.289067 2.479059 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564116 -0.014511 0.474578 2 6 0 -5.559750 0.007820 1.868618 3 6 0 -4.353384 0.047890 2.558035 4 6 0 -3.151246 0.058894 1.859501 5 6 0 -3.144485 0.037852 0.460088 6 6 0 -4.367321 0.004678 -0.222869 7 1 0 -4.350597 -0.005551 -1.304837 8 6 0 -1.890557 0.067631 -0.354582 9 6 0 -0.572924 -0.070263 0.334832 10 6 0 0.572924 0.070263 -0.334832 11 6 0 1.890557 -0.067631 0.354582 12 6 0 3.144485 -0.037852 -0.460088 13 6 0 4.367321 -0.004678 0.222869 14 6 0 5.564116 0.014511 -0.474578 15 6 0 5.559750 -0.007820 -1.868618 16 6 0 4.353384 -0.047890 -2.558035 17 6 0 3.151246 -0.058894 -1.859501 18 1 0 2.225610 -0.096175 -2.417309 19 1 0 4.346128 -0.070241 -3.640993 20 1 0 6.495727 0.005414 -2.414562 21 1 0 6.503560 0.045752 0.064156 22 1 0 4.350597 0.005551 1.304837 23 8 0 1.940227 -0.196323 1.567624 24 1 0 0.527766 0.295130 -1.391938 25 1 0 -0.527766 -0.295130 1.391938 26 8 0 -1.940227 0.196323 -1.567624 27 1 0 -2.225610 0.096175 2.417309 28 1 0 -4.346128 0.070241 3.640993 29 1 0 -6.495727 -0.005414 2.414562 30 1 0 -6.503560 -0.045752 -0.064156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5642038 0.1443191 0.1322211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4296423740 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.14D-06 NBF= 279 279 NBsUse= 555 1.00D-06 EigRej= 9.29D-07 NBFU= 278 277 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003424 -0.000030 -0.001303 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583549677 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014386 -0.000001752 -0.000014815 2 6 0.000000691 -0.000002091 0.000012107 3 6 -0.000002915 0.000013694 0.000002903 4 6 -0.000013716 -0.000019781 0.000007026 5 6 0.000044076 -0.000013412 0.000010600 6 6 -0.000038858 0.000003777 0.000004171 7 1 0.000007604 -0.000002583 0.000001313 8 6 0.000009301 0.000004874 0.000011558 9 6 -0.000055222 0.000020944 0.000009610 10 6 0.000055222 -0.000020944 -0.000009610 11 6 -0.000009301 -0.000004874 -0.000011558 12 6 -0.000044076 0.000013412 -0.000010600 13 6 0.000038858 -0.000003777 -0.000004171 14 6 -0.000014386 0.000001752 0.000014815 15 6 -0.000000691 0.000002091 -0.000012107 16 6 0.000002915 -0.000013694 -0.000002903 17 6 0.000013716 0.000019781 -0.000007026 18 1 0.000040443 -0.000032397 -0.000012682 19 1 -0.000001918 0.000001616 -0.000000459 20 1 -0.000000436 0.000002461 -0.000000818 21 1 0.000000342 -0.000003472 0.000001327 22 1 -0.000007604 0.000002583 -0.000001313 23 8 -0.000004837 0.000001492 0.000016107 24 1 -0.000032158 0.000041089 0.000019543 25 1 0.000032158 -0.000041089 -0.000019543 26 8 0.000004837 -0.000001492 -0.000016107 27 1 -0.000040443 0.000032397 0.000012682 28 1 0.000001918 -0.000001616 0.000000459 29 1 0.000000436 -0.000002461 0.000000818 30 1 -0.000000342 0.000003472 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055222 RMS 0.000018466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108158 RMS 0.000026566 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 1.82D-05 DEPred=-1.11D-07 R=-1.63D+02 Trust test=-1.63D+02 RLast= 1.18D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00270 0.00816 0.00832 0.00849 Eigenvalues --- 0.01693 0.01709 0.01869 0.01883 0.02092 Eigenvalues --- 0.02097 0.02131 0.02148 0.02174 0.02176 Eigenvalues --- 0.02185 0.02189 0.02200 0.02210 0.02212 Eigenvalues --- 0.02217 0.02218 0.02226 0.02237 0.02330 Eigenvalues --- 0.02931 0.04427 0.15856 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16029 0.16647 0.21829 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22028 Eigenvalues --- 0.23473 0.23619 0.24853 0.24997 0.25000 Eigenvalues --- 0.25000 0.25094 0.31951 0.32776 0.32861 Eigenvalues --- 0.33041 0.35201 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35572 0.35593 0.35595 0.35735 Eigenvalues --- 0.35739 0.35852 0.36313 0.40358 0.42024 Eigenvalues --- 0.42401 0.42513 0.44466 0.45950 0.46256 Eigenvalues --- 0.46259 0.46785 0.47120 0.47830 0.47840 Eigenvalues --- 0.52257 0.58756 0.94768 0.94869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.55531572D-06. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00757 0.99243 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01311807 RMS(Int)= 0.00012716 Iteration 2 RMS(Cart)= 0.00015825 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 5.34D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00000 0.00014 -0.00019 -0.00005 2.63466 R2 2.61788 -0.00002 -0.00003 0.00014 0.00011 2.61799 R3 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R4 2.62680 -0.00001 -0.00003 0.00014 0.00011 2.62691 R5 2.04779 0.00000 -0.00001 0.00001 -0.00000 2.04779 R6 2.62747 0.00000 0.00012 -0.00020 -0.00008 2.62739 R7 2.04697 0.00000 0.00000 0.00000 0.00001 2.04698 R8 2.64484 0.00003 -0.00040 0.00038 -0.00002 2.64482 R9 2.04348 -0.00003 0.00032 -0.00017 0.00015 2.04362 R10 2.64755 0.00002 -0.00003 -0.00015 -0.00018 2.64736 R11 2.82633 0.00004 -0.00043 0.00012 -0.00031 2.82602 R12 2.04496 -0.00000 0.00007 -0.00004 0.00003 2.04499 R13 2.82226 -0.00000 -0.00008 0.00016 0.00008 2.82234 R14 2.30709 0.00002 -0.00018 0.00015 -0.00004 2.30705 R15 2.52203 0.00004 0.00006 -0.00004 0.00002 2.52205 R16 2.04412 -0.00001 0.00026 -0.00005 0.00021 2.04433 R17 2.82226 -0.00000 -0.00008 0.00016 0.00008 2.82234 R18 2.04412 -0.00001 0.00026 -0.00005 0.00021 2.04433 R19 2.82633 0.00004 -0.00043 0.00012 -0.00031 2.82602 R20 2.30709 0.00002 -0.00018 0.00015 -0.00004 2.30705 R21 2.64755 0.00002 -0.00003 -0.00015 -0.00018 2.64736 R22 2.64484 0.00003 -0.00040 0.00038 -0.00002 2.64482 R23 2.61788 -0.00002 -0.00003 0.00014 0.00011 2.61799 R24 2.04496 -0.00000 0.00007 -0.00004 0.00003 2.04499 R25 2.63470 0.00000 0.00014 -0.00019 -0.00005 2.63466 R26 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.62680 -0.00001 -0.00003 0.00014 0.00011 2.62691 R28 2.04779 0.00000 -0.00001 0.00001 -0.00000 2.04779 R29 2.62747 0.00000 0.00012 -0.00020 -0.00008 2.62739 R30 2.04697 0.00000 0.00000 0.00000 0.00001 2.04698 R31 2.04348 -0.00003 0.00032 -0.00017 0.00015 2.04362 A1 2.09493 0.00000 -0.00002 0.00001 -0.00001 2.09492 A2 2.09482 -0.00000 -0.00008 0.00009 0.00002 2.09484 A3 2.09343 -0.00000 0.00009 -0.00010 -0.00001 2.09342 A4 2.09333 -0.00001 0.00014 -0.00004 0.00010 2.09344 A5 2.09536 0.00000 -0.00016 0.00014 -0.00002 2.09534 A6 2.09449 0.00000 0.00002 -0.00010 -0.00008 2.09441 A7 2.09602 0.00001 -0.00011 0.00003 -0.00009 2.09594 A8 2.09701 -0.00000 0.00014 -0.00017 -0.00004 2.09697 A9 2.09016 -0.00001 -0.00002 0.00014 0.00012 2.09028 A10 2.10179 0.00001 -0.00021 0.00009 -0.00012 2.10168 A11 2.07283 -0.00004 0.00070 -0.00017 0.00054 2.07337 A12 2.10849 0.00003 -0.00054 0.00009 -0.00045 2.10804 A13 2.07550 -0.00004 0.00053 -0.00024 0.00030 2.07580 A14 2.15123 0.00011 -0.00143 0.00049 -0.00094 2.15029 A15 2.05637 -0.00007 0.00084 -0.00024 0.00061 2.05697 A16 2.10476 0.00002 -0.00036 0.00015 -0.00021 2.10455 A17 2.11366 -0.00000 0.00012 -0.00013 -0.00001 2.11365 A18 2.06477 -0.00002 0.00024 -0.00002 0.00022 2.06498 A19 2.07876 0.00010 -0.00155 0.00089 -0.00066 2.07810 A20 2.10505 -0.00004 0.00053 -0.00021 0.00032 2.10538 A21 2.09935 -0.00006 0.00100 -0.00067 0.00033 2.09968 A22 2.11313 -0.00002 0.00074 -0.00050 0.00024 2.11336 A23 2.10267 0.00004 -0.00177 0.00095 -0.00082 2.10185 A24 2.06736 -0.00002 0.00100 -0.00044 0.00057 2.06793 A25 2.11313 -0.00002 0.00074 -0.00050 0.00024 2.11336 A26 2.06736 -0.00002 0.00100 -0.00044 0.00057 2.06793 A27 2.10267 0.00004 -0.00177 0.00095 -0.00082 2.10185 A28 2.07876 0.00010 -0.00155 0.00089 -0.00066 2.07810 A29 2.09935 -0.00006 0.00100 -0.00067 0.00033 2.09968 A30 2.10505 -0.00004 0.00053 -0.00021 0.00032 2.10538 A31 2.05637 -0.00007 0.00084 -0.00024 0.00061 2.05697 A32 2.15123 0.00011 -0.00143 0.00049 -0.00094 2.15029 A33 2.07550 -0.00004 0.00053 -0.00024 0.00030 2.07580 A34 2.10476 0.00002 -0.00036 0.00015 -0.00021 2.10455 A35 2.06477 -0.00002 0.00024 -0.00002 0.00022 2.06498 A36 2.11366 -0.00000 0.00012 -0.00013 -0.00001 2.11365 A37 2.09493 0.00000 -0.00002 0.00001 -0.00001 2.09492 A38 2.09343 -0.00000 0.00009 -0.00010 -0.00001 2.09342 A39 2.09482 -0.00000 -0.00008 0.00009 0.00002 2.09484 A40 2.09333 -0.00001 0.00014 -0.00004 0.00010 2.09344 A41 2.09536 0.00000 -0.00016 0.00014 -0.00002 2.09534 A42 2.09449 0.00000 0.00002 -0.00010 -0.00008 2.09441 A43 2.09602 0.00001 -0.00011 0.00003 -0.00009 2.09594 A44 2.09701 -0.00000 0.00014 -0.00017 -0.00004 2.09697 A45 2.09016 -0.00001 -0.00002 0.00014 0.00012 2.09028 A46 2.10179 0.00001 -0.00021 0.00009 -0.00012 2.10168 A47 2.10849 0.00003 -0.00054 0.00009 -0.00045 2.10804 A48 2.07283 -0.00004 0.00070 -0.00017 0.00054 2.07337 D1 -0.00122 0.00000 -0.00026 -0.00000 -0.00026 -0.00148 D2 3.13971 -0.00000 -0.00034 -0.00011 -0.00045 3.13926 D3 3.14159 0.00000 0.00027 -0.00036 -0.00009 3.14149 D4 -0.00067 0.00000 0.00019 -0.00047 -0.00028 -0.00095 D5 0.00719 0.00000 0.00201 -0.00083 0.00118 0.00837 D6 -3.13448 -0.00000 0.00188 -0.00070 0.00118 -3.13330 D7 -3.13561 0.00000 0.00149 -0.00048 0.00101 -3.13460 D8 0.00590 -0.00000 0.00135 -0.00034 0.00101 0.00691 D9 -0.00568 -0.00001 -0.00170 0.00079 -0.00091 -0.00659 D10 3.13635 -0.00001 -0.00136 0.00055 -0.00082 3.13553 D11 3.13658 -0.00000 -0.00162 0.00090 -0.00072 3.13586 D12 -0.00458 -0.00000 -0.00129 0.00066 -0.00063 -0.00521 D13 0.00665 0.00000 0.00192 -0.00074 0.00117 0.00782 D14 3.13534 -0.00001 -0.00148 0.00068 -0.00080 3.13454 D15 -3.13538 0.00000 0.00158 -0.00050 0.00108 -3.13430 D16 -0.00669 -0.00001 -0.00181 0.00093 -0.00089 -0.00758 D17 -0.00074 0.00000 -0.00018 -0.00008 -0.00026 -0.00100 D18 3.12592 -0.00001 -0.00382 0.00114 -0.00268 3.12324 D19 -3.12916 0.00002 0.00328 -0.00154 0.00174 -3.12742 D20 -0.00250 0.00001 -0.00037 -0.00032 -0.00068 -0.00318 D21 -0.00619 -0.00001 -0.00179 0.00087 -0.00091 -0.00710 D22 3.13548 -0.00000 -0.00166 0.00074 -0.00091 3.13457 D23 -3.13366 0.00000 0.00168 -0.00029 0.00139 -3.13228 D24 0.00801 0.00001 0.00181 -0.00042 0.00139 0.00939 D25 0.14810 0.00004 0.04190 -0.01928 0.02262 0.17072 D26 -2.99960 0.00003 0.03919 -0.01776 0.02142 -2.97817 D27 -3.00827 0.00003 0.03830 -0.01807 0.02022 -2.98805 D28 0.12722 0.00002 0.03558 -0.01655 0.01903 0.14624 D29 -3.03585 0.00001 0.01084 0.00366 0.01450 -3.02135 D30 0.11422 0.00003 0.01403 0.00213 0.01617 0.13038 D31 0.11182 0.00001 0.01355 0.00214 0.01569 0.12751 D32 -3.02129 0.00003 0.01675 0.00061 0.01736 -3.00393 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00831 0.00002 0.00315 -0.00151 0.00164 0.00995 D35 -0.00831 -0.00002 -0.00315 0.00151 -0.00164 -0.00995 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.03585 -0.00001 -0.01084 -0.00366 -0.01450 3.02135 D38 -0.11182 -0.00001 -0.01355 -0.00214 -0.01569 -0.12751 D39 -0.11422 -0.00003 -0.01403 -0.00213 -0.01617 -0.13038 D40 3.02129 -0.00003 -0.01675 -0.00061 -0.01736 3.00393 D41 3.00827 -0.00003 -0.03830 0.01807 -0.02022 2.98805 D42 -0.14810 -0.00004 -0.04190 0.01928 -0.02262 -0.17072 D43 -0.12722 -0.00002 -0.03558 0.01655 -0.01903 -0.14624 D44 2.99960 -0.00003 -0.03919 0.01776 -0.02142 2.97817 D45 3.13366 -0.00000 -0.00168 0.00029 -0.00139 3.13228 D46 -0.00801 -0.00001 -0.00181 0.00042 -0.00139 -0.00939 D47 0.00619 0.00001 0.00179 -0.00087 0.00091 0.00710 D48 -3.13548 0.00000 0.00166 -0.00074 0.00091 -3.13457 D49 -3.12592 0.00001 0.00382 -0.00114 0.00268 -3.12324 D50 0.00250 -0.00001 0.00037 0.00032 0.00068 0.00318 D51 0.00074 -0.00000 0.00018 0.00008 0.00026 0.00100 D52 3.12916 -0.00002 -0.00328 0.00154 -0.00174 3.12742 D53 -0.00719 -0.00000 -0.00201 0.00083 -0.00118 -0.00837 D54 3.13561 -0.00000 -0.00149 0.00048 -0.00101 3.13460 D55 3.13448 0.00000 -0.00188 0.00070 -0.00118 3.13330 D56 -0.00590 0.00000 -0.00135 0.00034 -0.00101 -0.00691 D57 0.00122 -0.00000 0.00026 0.00000 0.00026 0.00148 D58 -3.13971 0.00000 0.00034 0.00011 0.00045 -3.13926 D59 -3.14159 -0.00000 -0.00027 0.00036 0.00009 -3.14149 D60 0.00067 -0.00000 -0.00019 0.00047 0.00028 0.00095 D61 0.00568 0.00001 0.00170 -0.00079 0.00091 0.00659 D62 -3.13635 0.00001 0.00136 -0.00055 0.00082 -3.13553 D63 -3.13658 0.00000 0.00162 -0.00090 0.00072 -3.13586 D64 0.00458 0.00000 0.00129 -0.00066 0.00063 0.00521 D65 -0.00665 -0.00000 -0.00192 0.00074 -0.00117 -0.00782 D66 -3.13534 0.00001 0.00148 -0.00068 0.00080 -3.13454 D67 3.13538 -0.00000 -0.00158 0.00050 -0.00108 3.13430 D68 0.00669 0.00001 0.00181 -0.00093 0.00089 0.00758 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.077693 0.001800 NO RMS Displacement 0.013131 0.001200 NO Predicted change in Energy=-3.295818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005232 -0.038939 0.000642 2 6 0 0.010432 -0.011495 1.394562 3 6 0 1.217044 0.036722 2.083147 4 6 0 2.418650 0.049686 1.383814 5 6 0 2.424428 0.023866 -0.015513 6 6 0 1.201499 -0.016401 -0.697725 7 1 0 1.217507 -0.029407 -1.779691 8 6 0 3.678119 0.058791 -0.830042 9 6 0 4.994692 -0.097799 -0.142504 10 6 0 6.141769 0.062235 -0.805676 11 6 0 7.458341 -0.094356 -0.118138 12 6 0 8.712032 -0.059431 -0.932667 13 6 0 9.934962 -0.019164 -0.250455 14 6 0 11.131228 0.003375 -0.948822 15 6 0 11.126028 -0.024069 -2.342742 16 6 0 9.919416 -0.072287 -3.031326 17 6 0 8.717810 -0.085251 -2.331994 18 1 0 7.791643 -0.129659 -2.888550 19 1 0 9.911705 -0.099392 -4.114176 20 1 0 12.061582 -0.008643 -2.889349 21 1 0 12.070869 0.041051 -0.410841 22 1 0 9.918953 -0.006157 0.831511 23 8 0 7.507284 -0.240932 1.092883 24 1 0 6.099148 0.318461 -1.855843 25 1 0 5.037312 -0.354026 0.907663 26 8 0 3.629176 0.205367 -2.041063 27 1 0 3.344817 0.094094 1.940370 28 1 0 1.224755 0.063827 3.165996 29 1 0 -0.925122 -0.026922 1.941169 30 1 0 -0.934409 -0.076615 -0.537339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394200 0.000000 3 C 2.410610 1.390103 0.000000 4 C 2.783094 2.409019 1.390356 0.000000 5 C 2.420066 2.795879 2.421222 1.399578 0.000000 6 C 1.385380 2.407556 2.781422 2.412184 1.400925 7 H 2.153900 3.396061 3.863404 3.384785 2.138181 8 C 3.766920 4.290190 3.813665 2.547058 1.495465 9 C 4.991860 5.216595 4.386597 2.997897 2.576273 10 C 6.190111 6.514581 5.709541 4.319217 3.800585 11 C 7.454262 7.600426 6.619413 5.260712 5.036347 12 C 8.756703 9.007559 8.079555 6.707059 6.354689 13 C 9.932924 10.059941 9.025015 7.692237 7.514330 14 C 11.166516 11.365024 10.367497 9.019554 8.756703 15 C 11.365024 11.727065 10.852656 9.471593 9.007559 16 C 10.367497 10.852656 10.094602 8.704586 8.079555 17 C 9.019554 9.471593 8.704586 7.314701 6.707059 18 H 8.305652 8.882919 8.244440 6.866900 6.089738 19 H 10.727236 11.330892 10.678129 9.294944 8.536600 20 H 12.397925 12.789922 11.930288 10.547486 10.056576 21 H 12.072917 12.194932 11.136674 9.817647 9.654554 22 H 9.948532 9.924507 8.791567 7.520818 7.542298 23 O 7.583837 7.506426 6.373761 5.105222 5.209039 24 H 6.380446 6.909882 6.279327 4.910568 4.120336 25 H 5.122870 5.062007 4.016079 2.692042 2.796823 26 O 4.166679 4.994583 4.780787 3.635848 2.363728 27 H 3.864334 3.380411 2.133329 1.081440 2.162760 28 H 3.393710 2.149007 1.083216 2.145170 3.400413 29 H 2.152057 1.083642 2.147809 3.390771 3.879520 30 H 1.083406 2.151560 3.392424 3.866496 3.400616 6 7 8 9 10 6 C 0.000000 7 H 1.082163 0.000000 8 C 2.481292 2.638982 0.000000 9 C 3.834476 4.117303 1.493517 0.000000 10 C 4.942075 5.020504 2.463773 1.334614 0.000000 11 C 6.284113 6.458559 3.849720 2.463773 1.493517 12 C 7.514330 7.542298 5.036347 3.800585 2.576273 13 C 8.744909 8.850575 6.284113 4.942075 3.834476 14 C 9.932924 9.948532 7.454262 6.190111 4.991860 15 C 10.059941 9.924507 7.600426 6.514581 5.216595 16 C 9.025015 8.791567 6.619413 5.709541 4.386597 17 C 7.692237 7.520818 5.260712 4.319217 2.997897 18 H 6.945685 6.667750 4.603700 3.919786 2.664071 19 H 9.356640 9.002433 7.047563 6.320696 5.018437 20 H 11.079020 10.900722 8.632946 7.582483 6.276218 21 H 10.873308 10.939570 8.403232 7.082625 5.942271 22 H 8.850575 9.084827 6.458559 5.020504 4.117303 23 O 6.558934 6.917927 4.295344 2.803531 2.358192 24 H 5.043842 4.894613 2.642173 2.080536 1.081813 25 H 4.171897 4.681683 2.244425 1.081813 2.080536 26 O 2.783407 2.437126 1.220841 2.358192 2.803531 27 H 3.400819 4.287139 2.790613 2.664071 3.919786 28 H 3.864624 4.946571 4.689065 5.018437 6.320696 29 H 3.389158 4.293677 5.373712 6.276218 7.582483 30 H 2.142767 2.485238 4.623789 5.942271 7.082625 11 12 13 14 15 11 C 0.000000 12 C 1.495465 0.000000 13 C 2.481292 1.400925 0.000000 14 C 3.766920 2.420066 1.385380 0.000000 15 C 4.290190 2.795879 2.407556 1.394200 0.000000 16 C 3.813665 2.421222 2.781422 2.410610 1.390103 17 C 2.547058 1.399578 2.412184 2.783094 2.409019 18 H 2.790613 2.162760 3.400819 3.864334 3.380411 19 H 4.689065 3.400413 3.864624 3.393710 2.149007 20 H 5.373712 3.879520 3.389158 2.152057 1.083642 21 H 4.623789 3.400616 2.142767 1.083406 2.151560 22 H 2.638982 2.138181 1.082163 2.153900 3.396061 23 O 1.220841 2.363728 2.783407 4.166679 4.994583 24 H 2.244425 2.796823 4.171897 5.122870 5.062007 25 H 2.642173 4.120336 5.043842 6.380446 6.909882 26 O 4.295344 5.209039 6.558934 7.583837 7.506426 27 H 4.603700 6.089738 6.945685 8.305652 8.882919 28 H 7.047563 8.536600 9.356640 10.727236 11.330892 29 H 8.632946 10.056576 11.079020 12.397925 12.789922 30 H 8.403232 9.654554 10.873308 12.072917 12.194932 16 17 18 19 20 16 C 0.000000 17 C 1.390356 0.000000 18 H 2.133329 1.081440 0.000000 19 H 1.083216 2.145170 2.449027 0.000000 20 H 2.147809 3.390771 4.271654 2.475966 0.000000 21 H 3.392424 3.866496 4.947723 4.289103 2.479024 22 H 3.863404 3.384785 4.287139 4.946571 4.293677 23 O 4.780787 3.635848 3.993126 5.737136 6.054235 24 H 4.016079 2.692042 2.032691 4.450871 6.060177 25 H 6.279327 4.910568 4.695521 7.003100 7.992307 26 O 6.373761 5.105222 4.261057 6.622751 8.477668 27 H 8.244440 6.866900 6.568318 8.934147 9.965879 28 H 10.678129 9.294944 8.934147 11.335370 12.414075 29 H 11.930288 10.547486 9.965879 12.414075 13.856000 30 H 11.136674 9.817647 9.037422 11.420703 13.207284 21 22 23 24 25 21 H 0.000000 22 H 2.485238 0.000000 23 O 4.813212 2.437126 0.000000 24 H 6.150320 4.681683 3.315230 0.000000 25 H 7.166971 4.894613 2.479488 3.035902 0.000000 26 O 8.599233 6.917927 5.006048 2.479488 3.315230 27 H 9.037422 6.667750 4.261057 4.695521 2.032691 28 H 11.420703 9.002433 6.622751 7.003100 4.450871 29 H 13.207284 10.900722 8.477668 7.992307 6.060177 30 H 13.006426 10.939570 8.599233 7.166971 6.150320 26 27 28 29 30 26 O 0.000000 27 H 3.993126 0.000000 28 H 5.737136 2.449027 0.000000 29 H 6.054235 4.271654 2.475966 0.000000 30 H 4.813212 4.947723 4.289103 2.479024 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562998 -0.021157 0.474732 2 6 0 -5.557798 0.006287 1.868652 3 6 0 -4.351186 0.054505 2.557236 4 6 0 -3.149580 0.067469 1.857904 5 6 0 -3.143802 0.041649 0.458577 6 6 0 -4.366732 0.001381 -0.223635 7 1 0 -4.350723 -0.011625 -1.305601 8 6 0 -1.890111 0.076574 -0.355952 9 6 0 -0.573539 -0.080017 0.331586 10 6 0 0.573539 0.080017 -0.331586 11 6 0 1.890111 -0.076574 0.355952 12 6 0 3.143802 -0.041649 -0.458577 13 6 0 4.366732 -0.001381 0.223635 14 6 0 5.562998 0.021157 -0.474732 15 6 0 5.557798 -0.006287 -1.868652 16 6 0 4.351186 -0.054505 -2.557236 17 6 0 3.149580 -0.067469 -1.857904 18 1 0 2.223413 -0.111877 -2.414460 19 1 0 4.343475 -0.081609 -3.640086 20 1 0 6.493352 0.009140 -2.415259 21 1 0 6.502639 0.058833 0.063249 22 1 0 4.350723 0.011625 1.305601 23 8 0 1.939054 -0.223149 1.566973 24 1 0 0.530918 0.336243 -1.381753 25 1 0 -0.530918 -0.336243 1.381753 26 8 0 -1.939054 0.223149 -1.566973 27 1 0 -2.223413 0.111877 2.414460 28 1 0 -4.343475 0.081609 3.640086 29 1 0 -6.493352 -0.009140 2.415259 30 1 0 -6.502639 -0.058833 -0.063249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5626648 0.1443950 0.1323044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4877672673 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.04D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 6.95D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001458 0.000029 0.000561 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) 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. SCF Done: E(RB3LYP) = -767.583569994 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000011317 -0.000009921 -0.000018209 2 6 0.000009818 0.000006539 0.000019318 3 6 -0.000022689 0.000001298 0.000003163 4 6 0.000009020 -0.000012254 -0.000027429 5 6 0.000025878 0.000018073 0.000038219 6 6 -0.000036682 0.000005756 -0.000001813 7 1 0.000005918 -0.000003906 0.000001144 8 6 0.000010853 -0.000028639 -0.000014527 9 6 -0.000013352 -0.000003775 -0.000022916 10 6 0.000013352 0.000003775 0.000022916 11 6 -0.000010853 0.000028639 0.000014527 12 6 -0.000025878 -0.000018073 -0.000038219 13 6 0.000036682 -0.000005756 0.000001813 14 6 -0.000011317 0.000009921 0.000018209 15 6 -0.000009818 -0.000006539 -0.000019318 16 6 0.000022689 -0.000001298 -0.000003163 17 6 -0.000009020 0.000012254 0.000027429 18 1 0.000008808 -0.000015009 -0.000008443 19 1 -0.000003680 0.000004568 0.000000645 20 1 0.000001374 0.000005854 0.000001527 21 1 0.000000890 -0.000008994 -0.000001169 22 1 -0.000005918 0.000003906 -0.000001144 23 8 -0.000002511 -0.000003957 -0.000009424 24 1 0.000001430 0.000002830 0.000002098 25 1 -0.000001430 -0.000002830 -0.000002098 26 8 0.000002511 0.000003957 0.000009424 27 1 -0.000008808 0.000015009 0.000008443 28 1 0.000003680 -0.000004568 -0.000000645 29 1 -0.000001374 -0.000005854 -0.000001527 30 1 -0.000000890 0.000008994 0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038219 RMS 0.000014137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026413 RMS 0.000007440 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.03D-05 DEPred=-3.30D-06 R= 6.16D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 8.4090D-02 2.2431D-01 Trust test= 6.16D+00 RLast= 7.48D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00213 0.00816 0.00832 0.00849 Eigenvalues --- 0.01693 0.01716 0.01870 0.01886 0.02097 Eigenvalues --- 0.02102 0.02131 0.02148 0.02174 0.02177 Eigenvalues --- 0.02189 0.02190 0.02200 0.02211 0.02212 Eigenvalues --- 0.02218 0.02219 0.02226 0.02237 0.02348 Eigenvalues --- 0.02931 0.04433 0.15910 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16038 0.16661 0.21798 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22027 Eigenvalues --- 0.23473 0.23615 0.24887 0.24996 0.25000 Eigenvalues --- 0.25000 0.25107 0.31960 0.32776 0.32810 Eigenvalues --- 0.33041 0.35284 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35573 0.35594 0.35595 0.35735 Eigenvalues --- 0.35737 0.35852 0.36666 0.39456 0.42023 Eigenvalues --- 0.42398 0.42514 0.43968 0.45950 0.46256 Eigenvalues --- 0.46348 0.46818 0.47120 0.47831 0.47840 Eigenvalues --- 0.49968 0.58881 0.94768 0.94848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.05248918D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91203 0.68690 -0.04887 -0.55006 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00465193 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 7.40D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 0.00001 -0.00005 0.00004 -0.00000 2.63465 R2 2.61799 -0.00001 0.00005 -0.00003 0.00002 2.61801 R3 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 R4 2.62691 -0.00001 0.00003 -0.00001 0.00002 2.62694 R5 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R6 2.62739 0.00001 -0.00004 0.00003 -0.00001 2.62738 R7 2.04698 -0.00000 -0.00000 0.00000 -0.00000 2.04698 R8 2.64482 -0.00001 0.00006 -0.00009 -0.00002 2.64480 R9 2.04362 -0.00000 -0.00001 0.00006 0.00005 2.04367 R10 2.64736 0.00002 -0.00008 0.00005 -0.00003 2.64734 R11 2.82602 0.00001 0.00001 -0.00008 -0.00007 2.82595 R12 2.04499 -0.00000 -0.00001 0.00001 0.00001 2.04500 R13 2.82234 -0.00001 0.00004 -0.00005 -0.00001 2.82233 R14 2.30705 -0.00001 -0.00001 -0.00001 -0.00002 2.30703 R15 2.52205 0.00000 -0.00014 0.00014 0.00000 2.52206 R16 2.04433 -0.00000 -0.00009 0.00015 0.00006 2.04439 R17 2.82234 -0.00001 0.00004 -0.00005 -0.00001 2.82233 R18 2.04433 -0.00000 -0.00009 0.00015 0.00006 2.04439 R19 2.82602 0.00001 0.00001 -0.00008 -0.00007 2.82595 R20 2.30705 -0.00001 -0.00001 -0.00001 -0.00002 2.30703 R21 2.64736 0.00002 -0.00008 0.00005 -0.00003 2.64734 R22 2.64482 -0.00001 0.00006 -0.00009 -0.00002 2.64480 R23 2.61799 -0.00001 0.00005 -0.00003 0.00002 2.61801 R24 2.04499 -0.00000 -0.00001 0.00001 0.00001 2.04500 R25 2.63466 0.00001 -0.00005 0.00004 -0.00000 2.63465 R26 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.62691 -0.00001 0.00003 -0.00001 0.00002 2.62694 R28 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R29 2.62739 0.00001 -0.00004 0.00003 -0.00001 2.62738 R30 2.04698 -0.00000 -0.00000 0.00000 -0.00000 2.04698 R31 2.04362 -0.00000 -0.00001 0.00006 0.00005 2.04367 A1 2.09492 -0.00000 0.00000 -0.00001 -0.00001 2.09491 A2 2.09484 -0.00000 -0.00000 0.00001 0.00000 2.09484 A3 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09343 A4 2.09344 -0.00000 0.00002 0.00000 0.00002 2.09346 A5 2.09534 -0.00000 0.00000 -0.00002 -0.00001 2.09532 A6 2.09441 0.00000 -0.00002 0.00001 -0.00001 2.09440 A7 2.09594 0.00000 -0.00003 0.00001 -0.00002 2.09592 A8 2.09697 0.00000 -0.00004 0.00004 -0.00000 2.09697 A9 2.09028 -0.00000 0.00007 -0.00005 0.00002 2.09030 A10 2.10168 0.00000 -0.00000 -0.00003 -0.00003 2.10165 A11 2.07337 -0.00001 0.00010 0.00002 0.00012 2.07348 A12 2.10804 0.00001 -0.00010 0.00001 -0.00010 2.10795 A13 2.07580 -0.00001 0.00002 0.00005 0.00007 2.07587 A14 2.15029 0.00003 -0.00009 -0.00014 -0.00023 2.15006 A15 2.05697 -0.00002 0.00006 0.00009 0.00015 2.05712 A16 2.10455 0.00001 -0.00002 -0.00002 -0.00005 2.10450 A17 2.11365 0.00000 -0.00003 0.00004 0.00001 2.11366 A18 2.06498 -0.00001 0.00005 -0.00002 0.00004 2.06502 A19 2.07810 0.00001 0.00004 -0.00024 -0.00020 2.07790 A20 2.10538 -0.00000 0.00003 0.00008 0.00011 2.10549 A21 2.09968 -0.00001 -0.00007 0.00016 0.00009 2.09977 A22 2.11336 0.00001 0.00004 0.00006 0.00011 2.11347 A23 2.10185 -0.00001 -0.00013 -0.00016 -0.00029 2.10156 A24 2.06793 -0.00000 0.00008 0.00010 0.00018 2.06811 A25 2.11336 0.00001 0.00004 0.00006 0.00011 2.11347 A26 2.06793 -0.00000 0.00008 0.00010 0.00018 2.06811 A27 2.10185 -0.00001 -0.00013 -0.00016 -0.00029 2.10156 A28 2.07810 0.00001 0.00004 -0.00024 -0.00020 2.07790 A29 2.09968 -0.00001 -0.00007 0.00016 0.00009 2.09977 A30 2.10538 -0.00000 0.00003 0.00008 0.00011 2.10549 A31 2.05697 -0.00002 0.00006 0.00009 0.00015 2.05712 A32 2.15029 0.00003 -0.00009 -0.00014 -0.00023 2.15006 A33 2.07580 -0.00001 0.00002 0.00005 0.00007 2.07587 A34 2.10455 0.00001 -0.00002 -0.00002 -0.00005 2.10450 A35 2.06498 -0.00001 0.00005 -0.00002 0.00004 2.06502 A36 2.11365 0.00000 -0.00003 0.00004 0.00001 2.11366 A37 2.09492 -0.00000 0.00000 -0.00001 -0.00001 2.09491 A38 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09343 A39 2.09484 -0.00000 -0.00000 0.00001 0.00000 2.09484 A40 2.09344 -0.00000 0.00002 0.00000 0.00002 2.09346 A41 2.09534 -0.00000 0.00000 -0.00002 -0.00001 2.09532 A42 2.09441 0.00000 -0.00002 0.00001 -0.00001 2.09440 A43 2.09594 0.00000 -0.00003 0.00001 -0.00002 2.09592 A44 2.09697 0.00000 -0.00004 0.00004 -0.00000 2.09697 A45 2.09028 -0.00000 0.00007 -0.00005 0.00002 2.09030 A46 2.10168 0.00000 -0.00000 -0.00003 -0.00003 2.10165 A47 2.10804 0.00001 -0.00010 0.00001 -0.00010 2.10795 A48 2.07337 -0.00001 0.00010 0.00002 0.00012 2.07348 D1 -0.00148 0.00000 -0.00013 0.00012 -0.00001 -0.00149 D2 3.13926 0.00000 -0.00017 0.00013 -0.00004 3.13922 D3 3.14149 0.00000 -0.00007 0.00016 0.00009 3.14158 D4 -0.00095 0.00000 -0.00011 0.00017 0.00006 -0.00089 D5 0.00837 -0.00000 0.00043 -0.00007 0.00036 0.00874 D6 -3.13330 -0.00000 0.00042 -0.00013 0.00029 -3.13301 D7 -3.13460 -0.00000 0.00037 -0.00011 0.00026 -3.13434 D8 0.00691 -0.00000 0.00035 -0.00017 0.00018 0.00710 D9 -0.00659 -0.00000 -0.00024 -0.00008 -0.00032 -0.00691 D10 3.13553 0.00000 -0.00028 0.00001 -0.00027 3.13526 D11 3.13586 -0.00000 -0.00020 -0.00009 -0.00029 3.13557 D12 -0.00521 -0.00000 -0.00024 -0.00000 -0.00024 -0.00545 D13 0.00782 -0.00000 0.00031 -0.00001 0.00030 0.00812 D14 3.13454 -0.00001 -0.00032 -0.00013 -0.00045 3.13409 D15 -3.13430 -0.00000 0.00035 -0.00010 0.00025 -3.13405 D16 -0.00758 -0.00001 -0.00028 -0.00022 -0.00050 -0.00808 D17 -0.00100 0.00000 -0.00001 0.00006 0.00005 -0.00095 D18 3.12324 0.00001 -0.00095 0.00023 -0.00072 3.12252 D19 -3.12742 0.00001 0.00063 0.00018 0.00081 -3.12661 D20 -0.00318 0.00001 -0.00030 0.00035 0.00005 -0.00313 D21 -0.00710 -0.00000 -0.00036 -0.00002 -0.00038 -0.00748 D22 3.13457 0.00000 -0.00035 0.00004 -0.00030 3.13426 D23 -3.13228 -0.00000 0.00052 -0.00018 0.00035 -3.13192 D24 0.00939 -0.00000 0.00054 -0.00012 0.00043 0.00982 D25 0.17072 -0.00000 0.00783 -0.00014 0.00769 0.17841 D26 -2.97817 0.00001 0.00742 -0.00002 0.00740 -2.97077 D27 -2.98805 -0.00000 0.00691 0.00002 0.00693 -2.98112 D28 0.14624 0.00001 0.00649 0.00015 0.00664 0.15289 D29 -3.02135 0.00001 0.00578 0.00025 0.00602 -3.01533 D30 0.13038 0.00001 0.00650 -0.00005 0.00644 0.13683 D31 0.12751 0.00000 0.00619 0.00012 0.00631 0.13382 D32 -3.00393 -0.00000 0.00691 -0.00018 0.00673 -2.99721 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 0.00995 -0.00000 0.00071 -0.00029 0.00042 0.01037 D35 -0.00995 0.00000 -0.00071 0.00029 -0.00042 -0.01037 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 3.02135 -0.00001 -0.00578 -0.00025 -0.00602 3.01533 D38 -0.12751 -0.00000 -0.00619 -0.00012 -0.00631 -0.13382 D39 -0.13038 -0.00001 -0.00650 0.00005 -0.00644 -0.13683 D40 3.00393 0.00000 -0.00691 0.00018 -0.00673 2.99721 D41 2.98805 0.00000 -0.00691 -0.00002 -0.00693 2.98112 D42 -0.17072 0.00000 -0.00783 0.00014 -0.00769 -0.17841 D43 -0.14624 -0.00001 -0.00649 -0.00015 -0.00664 -0.15289 D44 2.97817 -0.00001 -0.00742 0.00002 -0.00740 2.97077 D45 3.13228 0.00000 -0.00052 0.00018 -0.00035 3.13192 D46 -0.00939 0.00000 -0.00054 0.00012 -0.00043 -0.00982 D47 0.00710 0.00000 0.00036 0.00002 0.00038 0.00748 D48 -3.13457 -0.00000 0.00035 -0.00004 0.00030 -3.13426 D49 -3.12324 -0.00001 0.00095 -0.00023 0.00072 -3.12252 D50 0.00318 -0.00001 0.00030 -0.00035 -0.00005 0.00313 D51 0.00100 -0.00000 0.00001 -0.00006 -0.00005 0.00095 D52 3.12742 -0.00001 -0.00063 -0.00018 -0.00081 3.12661 D53 -0.00837 0.00000 -0.00043 0.00007 -0.00036 -0.00874 D54 3.13460 0.00000 -0.00037 0.00011 -0.00026 3.13434 D55 3.13330 0.00000 -0.00042 0.00013 -0.00029 3.13301 D56 -0.00691 0.00000 -0.00035 0.00017 -0.00018 -0.00710 D57 0.00148 -0.00000 0.00013 -0.00012 0.00001 0.00149 D58 -3.13926 -0.00000 0.00017 -0.00013 0.00004 -3.13922 D59 -3.14149 -0.00000 0.00007 -0.00016 -0.00009 -3.14158 D60 0.00095 -0.00000 0.00011 -0.00017 -0.00006 0.00089 D61 0.00659 0.00000 0.00024 0.00008 0.00032 0.00691 D62 -3.13553 -0.00000 0.00028 -0.00001 0.00027 -3.13526 D63 -3.13586 0.00000 0.00020 0.00009 0.00029 -3.13557 D64 0.00521 0.00000 0.00024 0.00000 0.00024 0.00545 D65 -0.00782 0.00000 -0.00031 0.00001 -0.00030 -0.00812 D66 -3.13454 0.00001 0.00032 0.00013 0.00045 -3.13409 D67 3.13430 0.00000 -0.00035 0.00010 -0.00025 3.13405 D68 0.00758 0.00001 0.00028 0.00022 0.00050 0.00808 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.028631 0.001800 NO RMS Displacement 0.004654 0.001200 NO Predicted change in Energy=-5.794157D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005624 -0.041137 0.000704 2 6 0 0.011067 -0.011952 1.394586 3 6 0 1.217736 0.039033 2.082896 4 6 0 2.419188 0.052651 1.383321 5 6 0 2.424691 0.025075 -0.015962 6 6 0 1.201723 -0.017554 -0.697935 7 1 0 1.217543 -0.031614 -1.779895 8 6 0 3.678276 0.061487 -0.830520 9 6 0 4.994483 -0.101577 -0.143798 10 6 0 6.141977 0.066012 -0.804382 11 6 0 7.458184 -0.097051 -0.117660 12 6 0 8.711769 -0.060640 -0.932218 13 6 0 9.934737 -0.018010 -0.250245 14 6 0 11.130836 0.005572 -0.948884 15 6 0 11.125394 -0.023613 -2.342766 16 6 0 9.918724 -0.074598 -3.031076 17 6 0 8.717272 -0.088216 -2.331501 18 1 0 7.790993 -0.135220 -2.887703 19 1 0 9.910870 -0.103312 -4.113882 20 1 0 12.060819 -0.007410 -2.889572 21 1 0 12.070527 0.045320 -0.411141 22 1 0 9.918918 -0.003951 0.831715 23 8 0 7.506908 -0.249715 1.092607 24 1 0 6.100207 0.333612 -1.851775 25 1 0 5.036253 -0.369177 0.903595 26 8 0 3.629552 0.214151 -2.040787 27 1 0 3.345467 0.099656 1.939523 28 1 0 1.225590 0.067748 3.165702 29 1 0 -0.924359 -0.028155 1.941392 30 1 0 -0.934067 -0.080885 -0.537039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394198 0.000000 3 C 2.410635 1.390115 0.000000 4 C 2.783112 2.409014 1.390352 0.000000 5 C 2.420030 2.795818 2.421186 1.399566 0.000000 6 C 1.385390 2.407559 2.781453 2.412214 1.400912 7 H 2.153920 3.396072 3.863437 3.384818 2.138196 8 C 3.766940 4.290095 3.813496 2.546855 1.495429 9 C 4.991317 5.216234 4.386543 2.998003 2.576086 10 C 6.189868 6.513801 5.708349 4.318030 3.800197 11 C 7.453709 7.599584 6.618471 5.259927 5.036001 12 C 8.756009 9.006587 8.078452 6.706052 6.354072 13 C 9.932310 10.059062 9.024018 7.691359 7.513823 14 C 11.165762 11.364041 10.366406 9.018548 8.756009 15 C 11.364041 11.725878 10.851364 9.470352 9.006587 16 C 10.366406 10.851364 10.093207 8.703226 8.078452 17 C 9.018548 9.470352 8.703226 7.313386 6.706052 18 H 8.304439 8.881467 8.242871 6.865365 6.088496 19 H 10.726023 11.329505 10.676652 9.293485 8.535356 20 H 12.396877 12.788689 11.928958 10.546197 10.055529 21 H 12.072240 12.194036 11.135679 9.816746 9.653949 22 H 9.948133 9.923830 8.790783 7.520201 7.542071 23 O 7.583206 7.505689 6.373205 5.104982 5.208970 24 H 6.380913 6.909118 6.277495 4.908634 4.120052 25 H 5.121528 5.061737 4.017270 2.693902 2.796655 26 O 4.167218 4.994632 4.780406 3.635323 2.363758 27 H 3.864375 3.380479 2.133418 1.081464 2.162710 28 H 3.393727 2.149017 1.083216 2.145177 3.400390 29 H 2.152047 1.083642 2.147814 3.390763 3.879459 30 H 1.083406 2.151559 3.392447 3.866514 3.400588 6 7 8 9 10 6 C 0.000000 7 H 1.082167 0.000000 8 C 2.481359 2.639165 0.000000 9 C 3.833948 4.116673 1.493512 0.000000 10 C 4.942107 5.021076 2.463843 1.334616 0.000000 11 C 6.283815 6.458553 3.849805 2.463843 1.493512 12 C 7.513823 7.542071 5.036001 3.800197 2.576086 13 C 8.744481 8.850395 6.283815 4.942107 3.833948 14 C 9.932310 9.948133 7.453709 6.189868 4.991317 15 C 10.059062 9.923830 7.599584 6.513801 5.216234 16 C 9.024018 8.790783 6.618471 5.708349 4.386543 17 C 7.691359 7.520201 5.259927 4.318030 2.998003 18 H 6.944595 6.666950 4.602731 3.917986 2.664578 19 H 9.355495 9.001476 7.046478 6.319211 5.018567 20 H 11.078056 10.899936 8.632002 7.581638 6.275834 21 H 10.872769 10.939227 8.402738 7.082616 5.941614 22 H 8.850395 9.084889 6.458553 5.021076 4.116673 23 O 6.558605 6.917728 4.295775 2.804089 2.358238 24 H 5.044780 4.896833 2.642492 2.080673 1.081844 25 H 4.170390 4.679489 2.244265 1.081844 2.080673 26 O 2.784114 2.438494 1.220830 2.358238 2.804089 27 H 3.400818 4.287117 2.790225 2.664578 3.917986 28 H 3.864653 4.946602 4.688869 5.018567 6.319211 29 H 3.389157 4.293685 5.373619 6.275834 7.581638 30 H 2.142778 2.485265 4.623863 5.941614 7.082616 11 12 13 14 15 11 C 0.000000 12 C 1.495429 0.000000 13 C 2.481359 1.400912 0.000000 14 C 3.766940 2.420030 1.385390 0.000000 15 C 4.290095 2.795818 2.407559 1.394198 0.000000 16 C 3.813496 2.421186 2.781453 2.410635 1.390115 17 C 2.546855 1.399566 2.412214 2.783112 2.409014 18 H 2.790225 2.162710 3.400818 3.864375 3.380479 19 H 4.688869 3.400390 3.864653 3.393727 2.149017 20 H 5.373619 3.879459 3.389157 2.152047 1.083642 21 H 4.623863 3.400588 2.142778 1.083406 2.151559 22 H 2.639165 2.138196 1.082167 2.153920 3.396072 23 O 1.220830 2.363758 2.784114 4.167218 4.994632 24 H 2.244265 2.796655 4.170390 5.121528 5.061737 25 H 2.642492 4.120052 5.044780 6.380913 6.909118 26 O 4.295775 5.208970 6.558605 7.583206 7.505689 27 H 4.602731 6.088496 6.944595 8.304439 8.881467 28 H 7.046478 8.535356 9.355495 10.726023 11.329505 29 H 8.632002 10.055529 11.078056 12.396877 12.788689 30 H 8.402738 9.653949 10.872769 12.072240 12.194036 16 17 18 19 20 16 C 0.000000 17 C 1.390352 0.000000 18 H 2.133418 1.081464 0.000000 19 H 1.083216 2.145177 2.449165 0.000000 20 H 2.147814 3.390763 4.271739 2.475967 0.000000 21 H 3.392447 3.866514 4.947764 4.289115 2.479011 22 H 3.863437 3.384818 4.287117 4.946602 4.293685 23 O 4.780406 3.635323 3.992077 5.736549 6.054301 24 H 4.017270 2.693902 2.037574 4.452997 6.059885 25 H 6.277495 4.908634 4.692256 7.000546 7.991465 26 O 6.373205 5.104982 4.261093 6.622195 8.476779 27 H 8.242871 6.865365 6.566580 8.932492 9.964385 28 H 10.676652 9.293485 8.932492 11.333829 12.412662 29 H 11.928958 10.546197 9.964385 12.412662 13.854728 30 H 11.135679 9.816746 9.036329 11.419587 13.206319 21 22 23 24 25 21 H 0.000000 22 H 2.485265 0.000000 23 O 4.814034 2.438494 0.000000 24 H 6.148436 4.679489 3.314885 0.000000 25 H 7.168078 4.896833 2.480752 3.036112 0.000000 26 O 8.598506 6.917728 5.006717 2.480752 3.314885 27 H 9.036329 6.666950 4.261093 4.692256 2.037574 28 H 11.419587 9.001476 6.622195 7.000546 4.452997 29 H 13.206319 10.899936 8.476779 7.991465 6.059885 30 H 13.005816 10.939227 8.598506 7.168078 6.148436 26 27 28 29 30 26 O 0.000000 27 H 3.992077 0.000000 28 H 5.736549 2.449165 0.000000 29 H 6.054301 4.271739 2.475967 0.000000 30 H 4.814034 4.947764 4.289115 2.479011 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562606 -0.023354 0.474794 2 6 0 -5.557164 0.005830 1.868676 3 6 0 -4.350494 0.056815 2.556986 4 6 0 -3.149042 0.070434 1.857411 5 6 0 -3.143539 0.042858 0.458128 6 6 0 -4.366507 0.000228 -0.223845 7 1 0 -4.350688 -0.013831 -1.305805 8 6 0 -1.889954 0.079269 -0.356430 9 6 0 -0.573747 -0.083794 0.330292 10 6 0 0.573747 0.083794 -0.330292 11 6 0 1.889954 -0.079269 0.356430 12 6 0 3.143539 -0.042858 -0.458128 13 6 0 4.366507 -0.000228 0.223845 14 6 0 5.562606 0.023354 -0.474794 15 6 0 5.557164 -0.005830 -1.868676 16 6 0 4.350494 -0.056815 -2.556986 17 6 0 3.149042 -0.070434 -1.857411 18 1 0 2.222763 -0.117438 -2.413613 19 1 0 4.342640 -0.085530 -3.639792 20 1 0 6.492589 0.010373 -2.415482 21 1 0 6.502297 0.063102 0.062949 22 1 0 4.350688 0.013831 1.305805 23 8 0 1.938678 -0.231933 1.566697 24 1 0 0.531977 0.351394 -1.377685 25 1 0 -0.531977 -0.351394 1.377685 26 8 0 -1.938678 0.231933 -1.566697 27 1 0 -2.222763 0.117438 2.413613 28 1 0 -4.342640 0.085530 3.639792 29 1 0 -6.492589 -0.010373 2.415482 30 1 0 -6.502297 -0.063102 -0.062949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5621310 0.1444193 0.1323322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.5033563227 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.09D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.07D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000462 0.000008 0.000181 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583570200 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007774 -0.000006608 -0.000013279 2 6 0.000009596 0.000005243 0.000015155 3 6 -0.000023505 -0.000001699 0.000001117 4 6 0.000017885 -0.000007704 -0.000034703 5 6 0.000003017 0.000021517 0.000032729 6 6 -0.000019325 0.000001447 -0.000003112 7 1 0.000001939 -0.000001922 -0.000000078 8 6 0.000004332 -0.000023533 -0.000017360 9 6 0.000006368 -0.000003015 -0.000021815 10 6 -0.000006368 0.000003015 0.000021815 11 6 -0.000004332 0.000023533 0.000017360 12 6 -0.000003017 -0.000021517 -0.000032729 13 6 0.000019325 -0.000001447 0.000003112 14 6 -0.000007774 0.000006608 0.000013279 15 6 -0.000009596 -0.000005243 -0.000015155 16 6 0.000023505 0.000001699 -0.000001117 17 6 -0.000017885 0.000007704 0.000034703 18 1 -0.000017122 0.000000249 -0.000001573 19 1 -0.000003554 0.000002377 0.000000425 20 1 0.000001122 0.000004230 0.000001711 21 1 0.000000729 -0.000006505 -0.000001630 22 1 -0.000001939 0.000001922 0.000000078 23 8 0.000001313 -0.000001157 -0.000014542 24 1 0.000021540 -0.000007265 -0.000016714 25 1 -0.000021540 0.000007265 0.000016714 26 8 -0.000001313 0.000001157 0.000014542 27 1 0.000017122 -0.000000249 0.000001573 28 1 0.000003554 -0.000002377 -0.000000425 29 1 -0.000001122 -0.000004230 -0.000001711 30 1 -0.000000729 0.000006505 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034703 RMS 0.000012908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058648 RMS 0.000013424 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.06D-07 DEPred=-5.79D-08 R= 3.56D+00 Trust test= 3.56D+00 RLast= 2.73D-02 DXMaxT set to 8.41D-02 ITU= 0 1 -1 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00219 0.00816 0.00832 0.00849 Eigenvalues --- 0.01693 0.01719 0.01870 0.01880 0.02097 Eigenvalues --- 0.02102 0.02131 0.02148 0.02174 0.02178 Eigenvalues --- 0.02189 0.02193 0.02200 0.02211 0.02212 Eigenvalues --- 0.02218 0.02219 0.02226 0.02237 0.02351 Eigenvalues --- 0.02931 0.04408 0.15917 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16034 0.16693 0.21827 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22025 Eigenvalues --- 0.23473 0.23606 0.24850 0.24996 0.25000 Eigenvalues --- 0.25000 0.25073 0.31956 0.32746 0.32776 Eigenvalues --- 0.33041 0.35217 0.35494 0.35557 0.35557 Eigenvalues --- 0.35571 0.35572 0.35595 0.35595 0.35735 Eigenvalues --- 0.35739 0.35852 0.36663 0.38961 0.42023 Eigenvalues --- 0.42352 0.42514 0.43638 0.45950 0.46256 Eigenvalues --- 0.46354 0.46840 0.47120 0.47807 0.47840 Eigenvalues --- 0.50770 0.58855 0.94768 0.94911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.70020195D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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: 2.18375 -1.97024 0.78650 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00513693 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 4.88D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00001 0.00003 0.00000 0.00003 2.63469 R2 2.61801 -0.00001 -0.00006 0.00000 -0.00006 2.61795 R3 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 R4 2.62694 -0.00001 -0.00006 0.00001 -0.00005 2.62689 R5 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R6 2.62738 0.00001 0.00005 -0.00001 0.00004 2.62742 R7 2.04698 -0.00000 -0.00001 0.00000 -0.00000 2.04698 R8 2.64480 -0.00003 -0.00001 -0.00001 -0.00002 2.64477 R9 2.04367 0.00002 -0.00006 0.00003 -0.00003 2.04364 R10 2.64734 0.00001 0.00011 -0.00003 0.00008 2.64742 R11 2.82595 -0.00001 0.00016 -0.00007 0.00009 2.82604 R12 2.04500 0.00000 -0.00001 0.00001 -0.00001 2.04499 R13 2.82233 -0.00002 -0.00008 0.00001 -0.00007 2.82226 R14 2.30703 -0.00001 0.00001 0.00001 0.00002 2.30705 R15 2.52206 -0.00001 -0.00001 0.00004 0.00002 2.52208 R16 2.04439 0.00001 -0.00010 0.00007 -0.00003 2.04436 R17 2.82233 -0.00002 -0.00008 0.00001 -0.00007 2.82226 R18 2.04439 0.00001 -0.00010 0.00007 -0.00003 2.04436 R19 2.82595 -0.00001 0.00016 -0.00007 0.00009 2.82604 R20 2.30703 -0.00001 0.00001 0.00001 0.00002 2.30705 R21 2.64734 0.00001 0.00011 -0.00003 0.00008 2.64742 R22 2.64480 -0.00003 -0.00001 -0.00001 -0.00002 2.64477 R23 2.61801 -0.00001 -0.00006 0.00000 -0.00006 2.61795 R24 2.04500 0.00000 -0.00001 0.00001 -0.00001 2.04499 R25 2.63465 0.00001 0.00003 0.00000 0.00003 2.63469 R26 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.62694 -0.00001 -0.00006 0.00001 -0.00005 2.62689 R28 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R29 2.62738 0.00001 0.00005 -0.00001 0.00004 2.62742 R30 2.04698 -0.00000 -0.00001 0.00000 -0.00000 2.04698 R31 2.04367 0.00002 -0.00006 0.00003 -0.00003 2.04364 A1 2.09491 -0.00000 -0.00000 0.00001 0.00000 2.09492 A2 2.09484 -0.00000 -0.00001 0.00001 -0.00000 2.09484 A3 2.09343 0.00000 0.00001 -0.00001 -0.00000 2.09343 A4 2.09346 0.00000 -0.00005 0.00001 -0.00004 2.09342 A5 2.09532 -0.00000 0.00000 0.00001 0.00001 2.09533 A6 2.09440 0.00000 0.00005 -0.00002 0.00003 2.09443 A7 2.09592 -0.00000 0.00005 -0.00001 0.00003 2.09595 A8 2.09697 0.00000 0.00003 0.00000 0.00003 2.09700 A9 2.09030 -0.00000 -0.00007 0.00001 -0.00006 2.09024 A10 2.10165 -0.00000 0.00005 -0.00002 0.00004 2.10168 A11 2.07348 0.00001 -0.00028 0.00009 -0.00020 2.07329 A12 2.10795 -0.00001 0.00024 -0.00007 0.00017 2.10812 A13 2.07587 0.00001 -0.00015 0.00005 -0.00010 2.07578 A14 2.15006 -0.00004 0.00046 -0.00017 0.00030 2.15036 A15 2.05712 0.00003 -0.00030 0.00011 -0.00019 2.05693 A16 2.10450 -0.00001 0.00011 -0.00004 0.00007 2.10457 A17 2.11366 0.00001 0.00002 0.00000 0.00003 2.11369 A18 2.06502 0.00000 -0.00013 0.00003 -0.00009 2.06493 A19 2.07790 -0.00006 0.00028 -0.00011 0.00017 2.07807 A20 2.10549 0.00003 -0.00013 0.00007 -0.00006 2.10542 A21 2.09977 0.00003 -0.00015 0.00005 -0.00011 2.09967 A22 2.11347 0.00002 -0.00006 -0.00002 -0.00008 2.11339 A23 2.10156 -0.00003 0.00030 -0.00005 0.00025 2.10181 A24 2.06811 0.00001 -0.00023 0.00007 -0.00016 2.06795 A25 2.11347 0.00002 -0.00006 -0.00002 -0.00008 2.11339 A26 2.06811 0.00001 -0.00023 0.00007 -0.00016 2.06795 A27 2.10156 -0.00003 0.00030 -0.00005 0.00025 2.10181 A28 2.07790 -0.00006 0.00028 -0.00011 0.00017 2.07807 A29 2.09977 0.00003 -0.00015 0.00005 -0.00011 2.09967 A30 2.10549 0.00003 -0.00013 0.00007 -0.00006 2.10542 A31 2.05712 0.00003 -0.00030 0.00011 -0.00019 2.05693 A32 2.15006 -0.00004 0.00046 -0.00017 0.00030 2.15036 A33 2.07587 0.00001 -0.00015 0.00005 -0.00010 2.07578 A34 2.10450 -0.00001 0.00011 -0.00004 0.00007 2.10457 A35 2.06502 0.00000 -0.00013 0.00003 -0.00009 2.06493 A36 2.11366 0.00001 0.00002 0.00000 0.00003 2.11369 A37 2.09491 -0.00000 -0.00000 0.00001 0.00000 2.09492 A38 2.09343 0.00000 0.00001 -0.00001 -0.00000 2.09343 A39 2.09484 -0.00000 -0.00001 0.00001 -0.00000 2.09484 A40 2.09346 0.00000 -0.00005 0.00001 -0.00004 2.09342 A41 2.09532 -0.00000 0.00000 0.00001 0.00001 2.09533 A42 2.09440 0.00000 0.00005 -0.00002 0.00003 2.09443 A43 2.09592 -0.00000 0.00005 -0.00001 0.00003 2.09595 A44 2.09697 0.00000 0.00003 0.00000 0.00003 2.09700 A45 2.09030 -0.00000 -0.00007 0.00001 -0.00006 2.09024 A46 2.10165 -0.00000 0.00005 -0.00002 0.00004 2.10168 A47 2.10795 -0.00001 0.00024 -0.00007 0.00017 2.10812 A48 2.07348 0.00001 -0.00028 0.00009 -0.00020 2.07329 D1 -0.00149 0.00000 0.00019 -0.00002 0.00017 -0.00133 D2 3.13922 0.00000 0.00031 -0.00008 0.00022 3.13944 D3 3.14158 0.00000 0.00018 -0.00006 0.00012 -3.14148 D4 -0.00089 0.00000 0.00029 -0.00012 0.00017 -0.00072 D5 0.00874 -0.00000 -0.00050 -0.00001 -0.00051 0.00823 D6 -3.13301 -0.00000 -0.00059 0.00008 -0.00051 -3.13352 D7 -3.13434 -0.00000 -0.00049 0.00003 -0.00046 -3.13480 D8 0.00710 -0.00000 -0.00058 0.00012 -0.00046 0.00664 D9 -0.00691 0.00000 0.00034 -0.00002 0.00033 -0.00658 D10 3.13526 0.00000 0.00032 -0.00003 0.00030 3.13556 D11 3.13557 -0.00000 0.00023 0.00004 0.00027 3.13584 D12 -0.00545 -0.00000 0.00021 0.00003 0.00024 -0.00520 D13 0.00812 -0.00000 -0.00057 0.00009 -0.00048 0.00764 D14 3.13409 0.00000 0.00009 0.00011 0.00020 3.13428 D15 -3.13405 -0.00000 -0.00055 0.00010 -0.00045 -3.13450 D16 -0.00808 0.00000 0.00011 0.00012 0.00023 -0.00786 D17 -0.00095 0.00000 0.00026 -0.00012 0.00014 -0.00081 D18 3.12252 0.00001 0.00126 -0.00020 0.00106 3.12358 D19 -3.12661 -0.00000 -0.00040 -0.00015 -0.00055 -3.12716 D20 -0.00313 0.00000 0.00059 -0.00022 0.00037 -0.00276 D21 -0.00748 0.00000 0.00027 0.00009 0.00035 -0.00713 D22 3.13426 0.00000 0.00036 -0.00001 0.00035 3.13461 D23 -3.13192 -0.00000 -0.00068 0.00016 -0.00052 -3.13244 D24 0.00982 -0.00000 -0.00059 0.00007 -0.00052 0.00930 D25 0.17841 -0.00002 -0.00869 -0.00079 -0.00948 0.16893 D26 -2.97077 -0.00001 -0.00809 -0.00082 -0.00891 -2.97968 D27 -2.98112 -0.00001 -0.00770 -0.00087 -0.00857 -2.98969 D28 0.15289 -0.00000 -0.00710 -0.00090 -0.00800 0.14489 D29 -3.01533 0.00001 -0.00428 0.00085 -0.00343 -3.01876 D30 0.13683 -0.00000 -0.00509 0.00099 -0.00409 0.13273 D31 0.13382 -0.00000 -0.00488 0.00088 -0.00400 0.12982 D32 -2.99721 -0.00001 -0.00569 0.00102 -0.00467 -3.00187 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.01037 -0.00001 -0.00080 0.00014 -0.00065 0.00972 D35 -0.01037 0.00001 0.00080 -0.00014 0.00065 -0.00972 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 3.01533 -0.00001 0.00428 -0.00085 0.00343 3.01876 D38 -0.13382 0.00000 0.00488 -0.00088 0.00400 -0.12982 D39 -0.13683 0.00000 0.00509 -0.00099 0.00409 -0.13273 D40 2.99721 0.00001 0.00569 -0.00102 0.00467 3.00187 D41 2.98112 0.00001 0.00770 0.00087 0.00857 2.98969 D42 -0.17841 0.00002 0.00869 0.00079 0.00948 -0.16893 D43 -0.15289 0.00000 0.00710 0.00090 0.00800 -0.14489 D44 2.97077 0.00001 0.00809 0.00082 0.00891 2.97968 D45 3.13192 0.00000 0.00068 -0.00016 0.00052 3.13244 D46 -0.00982 0.00000 0.00059 -0.00007 0.00052 -0.00930 D47 0.00748 -0.00000 -0.00027 -0.00009 -0.00035 0.00713 D48 -3.13426 -0.00000 -0.00036 0.00001 -0.00035 -3.13461 D49 -3.12252 -0.00001 -0.00126 0.00020 -0.00106 -3.12358 D50 0.00313 -0.00000 -0.00059 0.00022 -0.00037 0.00276 D51 0.00095 -0.00000 -0.00026 0.00012 -0.00014 0.00081 D52 3.12661 0.00000 0.00040 0.00015 0.00055 3.12716 D53 -0.00874 0.00000 0.00050 0.00001 0.00051 -0.00823 D54 3.13434 0.00000 0.00049 -0.00003 0.00046 3.13480 D55 3.13301 0.00000 0.00059 -0.00008 0.00051 3.13352 D56 -0.00710 0.00000 0.00058 -0.00012 0.00046 -0.00664 D57 0.00149 -0.00000 -0.00019 0.00002 -0.00017 0.00133 D58 -3.13922 -0.00000 -0.00031 0.00008 -0.00022 -3.13944 D59 -3.14158 -0.00000 -0.00018 0.00006 -0.00012 3.14148 D60 0.00089 -0.00000 -0.00029 0.00012 -0.00017 0.00072 D61 0.00691 -0.00000 -0.00034 0.00002 -0.00033 0.00658 D62 -3.13526 -0.00000 -0.00032 0.00003 -0.00030 -3.13556 D63 -3.13557 0.00000 -0.00023 -0.00004 -0.00027 -3.13584 D64 0.00545 0.00000 -0.00021 -0.00003 -0.00024 0.00520 D65 -0.00812 0.00000 0.00057 -0.00009 0.00048 -0.00764 D66 -3.13409 -0.00000 -0.00009 -0.00011 -0.00020 -3.13428 D67 3.13405 0.00000 0.00055 -0.00010 0.00045 3.13450 D68 0.00808 -0.00000 -0.00011 -0.00012 -0.00023 0.00786 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.025732 0.001800 NO RMS Displacement 0.005136 0.001200 NO Predicted change in Energy=-1.442789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005231 -0.038134 0.000645 2 6 0 0.010555 -0.010902 1.394584 3 6 0 1.217251 0.036418 2.083058 4 6 0 2.418826 0.048709 1.383630 5 6 0 2.424495 0.022887 -0.015674 6 6 0 1.201448 -0.016463 -0.697793 7 1 0 1.217414 -0.029525 -1.779759 8 6 0 3.678119 0.056681 -0.830370 9 6 0 4.994709 -0.098781 -0.142697 10 6 0 6.141751 0.063216 -0.805483 11 6 0 7.458341 -0.092245 -0.117810 12 6 0 8.711965 -0.058451 -0.932506 13 6 0 9.935012 -0.019101 -0.250387 14 6 0 11.131229 0.002570 -0.948825 15 6 0 11.125905 -0.024662 -2.342764 16 6 0 9.919209 -0.071983 -3.031238 17 6 0 8.717634 -0.084273 -2.331810 18 1 0 7.791442 -0.128232 -2.888370 19 1 0 9.911350 -0.098895 -4.114091 20 1 0 12.061429 -0.009743 -2.889438 21 1 0 12.070941 0.039352 -0.410905 22 1 0 9.919046 -0.006040 0.831579 23 8 0 7.507330 -0.237295 1.093391 24 1 0 6.099075 0.319995 -1.855528 25 1 0 5.037385 -0.355560 0.907349 26 8 0 3.629130 0.201730 -2.041571 27 1 0 3.345018 0.092667 1.940190 28 1 0 1.225111 0.063330 3.165911 29 1 0 -0.924969 -0.025821 1.941258 30 1 0 -0.934481 -0.074916 -0.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394216 0.000000 3 C 2.410601 1.390090 0.000000 4 C 2.783097 2.409033 1.390372 0.000000 5 C 2.420088 2.795903 2.421218 1.399553 0.000000 6 C 1.385359 2.407550 2.781399 2.412173 1.400956 7 H 2.153903 3.396073 3.863380 3.384751 2.138174 8 C 3.766919 4.290223 3.813705 2.547092 1.495475 9 C 4.991905 5.216584 4.386508 2.997766 2.576226 10 C 6.190072 6.514396 5.709211 4.318865 3.800450 11 C 7.454248 7.600229 6.619032 5.260314 5.036199 12 C 8.756621 9.007339 8.079194 6.706681 6.354486 13 C 9.932972 10.059863 9.024822 7.692052 7.514302 14 C 11.166512 11.364908 10.367277 9.019337 8.756621 15 C 11.364908 11.726848 10.852330 9.471253 9.007339 16 C 10.367277 10.852330 10.094150 8.704101 8.079194 17 C 9.019337 9.471253 8.704101 7.314175 6.706681 18 H 8.305397 8.882549 8.243919 6.866316 6.089281 19 H 10.726879 11.330445 10.677561 9.294333 8.536091 20 H 12.397794 12.789699 11.929964 10.547147 10.056345 21 H 12.072975 12.194885 11.136537 9.817524 9.654554 22 H 9.948629 9.924474 8.791430 7.520709 7.542345 23 O 7.583881 7.506238 6.373340 5.104794 5.208929 24 H 6.380327 6.909617 6.278940 4.910191 4.120180 25 H 5.123031 5.062135 4.016138 2.692049 2.796853 26 O 4.166632 4.994643 4.780905 3.635966 2.363766 27 H 3.864340 3.380393 2.133300 1.081445 2.162785 28 H 3.393716 2.149012 1.083215 2.145156 3.400388 29 H 2.152070 1.083642 2.147810 3.390791 3.879544 30 H 1.083406 2.151574 3.392417 3.866500 3.400640 6 7 8 9 10 6 C 0.000000 7 H 1.082163 0.000000 8 C 2.481295 2.638909 0.000000 9 C 3.834545 4.117368 1.493476 0.000000 10 C 4.942120 5.020649 2.463767 1.334629 0.000000 11 C 6.284174 6.458729 3.849676 2.463767 1.493476 12 C 7.514302 7.542345 5.036199 3.800450 2.576226 13 C 8.745018 8.850741 6.284174 4.942120 3.834545 14 C 9.932972 9.948629 7.454248 6.190072 4.991905 15 C 10.059863 9.924474 7.600229 6.514396 5.216584 16 C 9.024822 8.791430 6.619032 5.709211 4.386508 17 C 7.692052 7.520709 5.260314 4.318865 2.997766 18 H 6.945441 6.667579 4.603150 3.919350 2.663936 19 H 9.356296 9.002135 7.046999 6.320231 5.018270 20 H 11.078923 10.900662 8.632732 7.582285 6.276207 21 H 10.873422 10.939724 8.403316 7.082660 5.942352 22 H 8.850741 9.085045 6.458729 5.020649 4.117368 23 O 6.559060 6.918180 4.295363 2.803635 2.358142 24 H 5.043839 4.894744 2.642218 2.080574 1.081828 25 H 4.172036 4.681776 2.244373 1.081828 2.080574 26 O 2.783341 2.436883 1.220839 2.358142 2.803635 27 H 3.400847 4.287150 2.790745 2.663936 3.919350 28 H 3.864600 4.946547 4.689089 5.018270 6.320231 29 H 3.389148 4.293691 5.373746 6.276207 7.582285 30 H 2.142749 2.485252 4.623775 5.942352 7.082660 11 12 13 14 15 11 C 0.000000 12 C 1.495475 0.000000 13 C 2.481295 1.400956 0.000000 14 C 3.766919 2.420088 1.385359 0.000000 15 C 4.290223 2.795903 2.407550 1.394216 0.000000 16 C 3.813705 2.421218 2.781399 2.410601 1.390090 17 C 2.547092 1.399553 2.412173 2.783097 2.409033 18 H 2.790745 2.162785 3.400847 3.864340 3.380393 19 H 4.689089 3.400388 3.864600 3.393716 2.149012 20 H 5.373746 3.879544 3.389148 2.152070 1.083642 21 H 4.623775 3.400640 2.142749 1.083406 2.151574 22 H 2.638909 2.138174 1.082163 2.153903 3.396073 23 O 1.220839 2.363766 2.783341 4.166632 4.994643 24 H 2.244373 2.796853 4.172036 5.123031 5.062135 25 H 2.642218 4.120180 5.043839 6.380327 6.909617 26 O 4.295363 5.208929 6.559060 7.583881 7.506238 27 H 4.603150 6.089281 6.945441 8.305397 8.882549 28 H 7.046999 8.536091 9.356296 10.726879 11.330445 29 H 8.632732 10.056345 11.078923 12.397794 12.789699 30 H 8.403316 9.654554 10.873422 12.072975 12.194885 16 17 18 19 20 16 C 0.000000 17 C 1.390372 0.000000 18 H 2.133300 1.081445 0.000000 19 H 1.083215 2.145156 2.448930 0.000000 20 H 2.147810 3.390791 4.271630 2.475997 0.000000 21 H 3.392417 3.866500 4.947730 4.289118 2.479038 22 H 3.863380 3.384751 4.287150 4.946547 4.293691 23 O 4.780905 3.635966 3.993374 5.737276 6.054298 24 H 4.016138 2.692049 2.032677 4.450844 6.060310 25 H 6.278940 4.910191 4.695103 7.002590 7.992019 26 O 6.373340 5.104794 4.260374 6.622084 8.477456 27 H 8.243919 6.866316 6.567685 8.933517 9.965521 28 H 10.677561 9.294333 8.933517 11.334703 12.413637 29 H 11.929964 10.547147 9.965521 12.413637 13.855771 30 H 11.136537 9.817524 9.037269 11.420430 13.207217 21 22 23 24 25 21 H 0.000000 22 H 2.485252 0.000000 23 O 4.813105 2.436883 0.000000 24 H 6.150519 4.681776 3.315099 0.000000 25 H 7.166914 4.894744 2.479764 3.035960 0.000000 26 O 8.599396 6.918180 5.006114 2.479764 3.315099 27 H 9.037269 6.667579 4.260374 4.695103 2.032677 28 H 11.420430 9.002135 6.622084 7.002590 4.450844 29 H 13.207217 10.900662 8.477456 7.992019 6.060310 30 H 13.006538 10.939724 8.599396 7.166914 6.150519 26 27 28 29 30 26 O 0.000000 27 H 3.993374 0.000000 28 H 5.737276 2.448930 0.000000 29 H 6.054298 4.271630 2.475997 0.000000 30 H 4.813105 4.947730 4.289118 2.479038 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562999 -0.020352 0.474735 2 6 0 -5.557675 0.006880 1.868674 3 6 0 -4.350979 0.054201 2.557148 4 6 0 -3.149404 0.066491 1.857720 5 6 0 -3.143735 0.040669 0.458416 6 6 0 -4.366782 0.001319 -0.223703 7 1 0 -4.350816 -0.011743 -1.305669 8 6 0 -1.890111 0.074463 -0.356280 9 6 0 -0.573521 -0.080998 0.331393 10 6 0 0.573521 0.080998 -0.331393 11 6 0 1.890111 -0.074463 0.356280 12 6 0 3.143735 -0.040669 -0.458416 13 6 0 4.366782 -0.001319 0.223703 14 6 0 5.562999 0.020352 -0.474735 15 6 0 5.557675 -0.006880 -1.868674 16 6 0 4.350979 -0.054201 -2.557148 17 6 0 3.149404 -0.066491 -1.857720 18 1 0 2.223212 -0.110449 -2.414280 19 1 0 4.343119 -0.081112 -3.640001 20 1 0 6.493199 0.008039 -2.415348 21 1 0 6.502711 0.057134 0.063185 22 1 0 4.350816 0.011743 1.305669 23 8 0 1.939100 -0.219513 1.567481 24 1 0 0.530845 0.337778 -1.381439 25 1 0 -0.530845 -0.337778 1.381439 26 8 0 -1.939100 0.219513 -1.567481 27 1 0 -2.223212 0.110449 2.414280 28 1 0 -4.343119 0.081112 3.640001 29 1 0 -6.493199 -0.008039 2.415348 30 1 0 -6.502711 -0.057134 -0.063185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5626078 0.1444032 0.1323079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4953425477 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.04D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 6.96D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000726 -0.000004 -0.000275 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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. SCF Done: E(RB3LYP) = -767.583570048 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002453 -0.000003891 -0.000008233 2 6 0.000008218 0.000003678 0.000010160 3 6 -0.000013383 -0.000000126 0.000003385 4 6 0.000006345 -0.000001067 -0.000004890 5 6 0.000004871 0.000006306 0.000008896 6 6 -0.000010573 -0.000001163 -0.000001213 7 1 0.000002230 -0.000001039 0.000001144 8 6 0.000003174 -0.000010384 -0.000006695 9 6 0.000016204 -0.000006049 -0.000013157 10 6 -0.000016204 0.000006049 0.000013157 11 6 -0.000003174 0.000010384 0.000006695 12 6 -0.000004871 -0.000006306 -0.000008896 13 6 0.000010573 0.000001163 0.000001213 14 6 -0.000002453 0.000003891 0.000008233 15 6 -0.000008218 -0.000003678 -0.000010160 16 6 0.000013383 0.000000126 -0.000003385 17 6 -0.000006345 0.000001067 0.000004890 18 1 0.000008583 -0.000004568 -0.000001085 19 1 -0.000000274 0.000000948 0.000000370 20 1 0.000001024 0.000002053 0.000000971 21 1 0.000000916 -0.000002081 -0.000001861 22 1 -0.000002230 0.000001039 -0.000001144 23 8 0.000001027 -0.000006606 -0.000005451 24 1 -0.000001576 -0.000002931 0.000011104 25 1 0.000001576 0.000002931 -0.000011104 26 8 -0.000001027 0.000006606 0.000005451 27 1 -0.000008583 0.000004568 0.000001085 28 1 0.000000274 -0.000000948 -0.000000370 29 1 -0.000001024 -0.000002053 -0.000000971 30 1 -0.000000916 0.000002081 0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016204 RMS 0.000006235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018124 RMS 0.000005229 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.52D-07 DEPred=-1.44D-07 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.75D-02 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00214 0.00816 0.00832 0.00849 Eigenvalues --- 0.01684 0.01693 0.01870 0.01881 0.01924 Eigenvalues --- 0.02097 0.02130 0.02148 0.02174 0.02174 Eigenvalues --- 0.02182 0.02189 0.02200 0.02208 0.02212 Eigenvalues --- 0.02216 0.02218 0.02225 0.02237 0.02346 Eigenvalues --- 0.02931 0.04392 0.15191 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16037 0.16674 0.21560 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22028 Eigenvalues --- 0.23473 0.23607 0.24403 0.24996 0.25000 Eigenvalues --- 0.25000 0.25077 0.31976 0.32496 0.32776 Eigenvalues --- 0.33041 0.35273 0.35494 0.35555 0.35557 Eigenvalues --- 0.35571 0.35572 0.35593 0.35595 0.35732 Eigenvalues --- 0.35735 0.35852 0.36456 0.38806 0.42024 Eigenvalues --- 0.42074 0.42514 0.43592 0.44271 0.45950 Eigenvalues --- 0.46256 0.46669 0.47120 0.47443 0.47840 Eigenvalues --- 0.47857 0.59258 0.94768 0.94801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.37392314D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71376 0.35036 -0.06412 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177178 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.03D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 0.00000 -0.00001 0.00002 0.00001 2.63470 R2 2.61795 -0.00000 0.00002 -0.00001 0.00000 2.61795 R3 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R4 2.62689 -0.00001 0.00001 -0.00002 -0.00001 2.62688 R5 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R6 2.62742 0.00001 -0.00001 0.00003 0.00002 2.62744 R7 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R8 2.64477 0.00000 0.00001 -0.00002 -0.00002 2.64476 R9 2.04364 -0.00001 0.00001 -0.00000 0.00001 2.04365 R10 2.64742 0.00001 -0.00003 0.00002 -0.00000 2.64742 R11 2.82604 0.00001 -0.00003 0.00002 -0.00001 2.82603 R12 2.04499 -0.00000 0.00000 -0.00000 0.00000 2.04499 R13 2.82226 0.00000 0.00002 -0.00001 0.00001 2.82227 R14 2.30705 -0.00000 -0.00001 -0.00001 -0.00002 2.30704 R15 2.52208 -0.00002 -0.00001 -0.00002 -0.00003 2.52205 R16 2.04436 -0.00001 0.00001 -0.00001 0.00000 2.04436 R17 2.82226 0.00000 0.00002 -0.00001 0.00001 2.82227 R18 2.04436 -0.00001 0.00001 -0.00001 0.00000 2.04436 R19 2.82604 0.00001 -0.00003 0.00002 -0.00001 2.82603 R20 2.30705 -0.00000 -0.00001 -0.00001 -0.00002 2.30704 R21 2.64742 0.00001 -0.00003 0.00002 -0.00000 2.64742 R22 2.64477 0.00000 0.00001 -0.00002 -0.00002 2.64476 R23 2.61795 -0.00000 0.00002 -0.00001 0.00000 2.61795 R24 2.04499 -0.00000 0.00000 -0.00000 0.00000 2.04499 R25 2.63469 0.00000 -0.00001 0.00002 0.00001 2.63470 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.62689 -0.00001 0.00001 -0.00002 -0.00001 2.62688 R28 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R29 2.62742 0.00001 -0.00001 0.00003 0.00002 2.62744 R30 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R31 2.04364 -0.00001 0.00001 -0.00000 0.00001 2.04365 A1 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A2 2.09484 -0.00000 0.00000 -0.00001 -0.00001 2.09483 A3 2.09343 0.00000 0.00000 0.00001 0.00001 2.09344 A4 2.09342 0.00000 0.00001 0.00000 0.00001 2.09343 A5 2.09533 -0.00000 -0.00000 -0.00002 -0.00002 2.09531 A6 2.09443 0.00000 -0.00001 0.00001 0.00001 2.09444 A7 2.09595 0.00000 -0.00001 -0.00000 -0.00001 2.09594 A8 2.09700 0.00000 -0.00001 0.00001 0.00000 2.09700 A9 2.09024 -0.00000 0.00002 -0.00001 0.00001 2.09024 A10 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A11 2.07329 -0.00001 0.00006 -0.00002 0.00004 2.07333 A12 2.10812 0.00000 -0.00005 0.00002 -0.00004 2.10808 A13 2.07578 -0.00001 0.00003 -0.00000 0.00003 2.07581 A14 2.15036 0.00002 -0.00010 0.00002 -0.00008 2.15027 A15 2.05693 -0.00001 0.00006 -0.00001 0.00005 2.05698 A16 2.10457 0.00000 -0.00002 0.00000 -0.00002 2.10455 A17 2.11369 0.00000 -0.00001 0.00002 0.00001 2.11370 A18 2.06493 -0.00000 0.00003 -0.00002 0.00001 2.06494 A19 2.07807 0.00002 -0.00006 -0.00002 -0.00008 2.07799 A20 2.10542 -0.00001 0.00002 0.00000 0.00003 2.10545 A21 2.09967 -0.00001 0.00004 0.00002 0.00006 2.09972 A22 2.11339 0.00001 0.00003 0.00005 0.00008 2.11347 A23 2.10181 -0.00000 -0.00009 -0.00006 -0.00015 2.10166 A24 2.06795 -0.00001 0.00006 0.00001 0.00007 2.06802 A25 2.11339 0.00001 0.00003 0.00005 0.00008 2.11347 A26 2.06795 -0.00001 0.00006 0.00001 0.00007 2.06802 A27 2.10181 -0.00000 -0.00009 -0.00006 -0.00015 2.10166 A28 2.07807 0.00002 -0.00006 -0.00002 -0.00008 2.07799 A29 2.09967 -0.00001 0.00004 0.00002 0.00006 2.09972 A30 2.10542 -0.00001 0.00002 0.00000 0.00003 2.10545 A31 2.05693 -0.00001 0.00006 -0.00001 0.00005 2.05698 A32 2.15036 0.00002 -0.00010 0.00002 -0.00008 2.15027 A33 2.07578 -0.00001 0.00003 -0.00000 0.00003 2.07581 A34 2.10457 0.00000 -0.00002 0.00000 -0.00002 2.10455 A35 2.06493 -0.00000 0.00003 -0.00002 0.00001 2.06494 A36 2.11369 0.00000 -0.00001 0.00002 0.00001 2.11370 A37 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A38 2.09343 0.00000 0.00000 0.00001 0.00001 2.09344 A39 2.09484 -0.00000 0.00000 -0.00001 -0.00001 2.09483 A40 2.09342 0.00000 0.00001 0.00000 0.00001 2.09343 A41 2.09533 -0.00000 -0.00000 -0.00002 -0.00002 2.09531 A42 2.09443 0.00000 -0.00001 0.00001 0.00001 2.09444 A43 2.09595 0.00000 -0.00001 -0.00000 -0.00001 2.09594 A44 2.09700 0.00000 -0.00001 0.00001 0.00000 2.09700 A45 2.09024 -0.00000 0.00002 -0.00001 0.00001 2.09024 A46 2.10168 0.00000 -0.00001 0.00000 -0.00001 2.10167 A47 2.10812 0.00000 -0.00005 0.00002 -0.00004 2.10808 A48 2.07329 -0.00001 0.00006 -0.00002 0.00004 2.07333 D1 -0.00133 0.00000 -0.00005 0.00002 -0.00003 -0.00136 D2 3.13944 0.00000 -0.00007 0.00007 0.00001 3.13945 D3 -3.14148 0.00000 -0.00003 0.00005 0.00003 -3.14146 D4 -0.00072 0.00000 -0.00005 0.00011 0.00006 -0.00065 D5 0.00823 0.00000 0.00017 -0.00003 0.00014 0.00836 D6 -3.13352 -0.00000 0.00016 -0.00006 0.00011 -3.13342 D7 -3.13480 -0.00000 0.00015 -0.00007 0.00008 -3.13472 D8 0.00664 -0.00000 0.00014 -0.00009 0.00005 0.00669 D9 -0.00658 -0.00000 -0.00011 0.00001 -0.00010 -0.00668 D10 3.13556 0.00000 -0.00010 0.00003 -0.00007 3.13549 D11 3.13584 -0.00000 -0.00010 -0.00004 -0.00014 3.13570 D12 -0.00520 -0.00000 -0.00009 -0.00003 -0.00011 -0.00532 D13 0.00764 -0.00000 0.00016 -0.00003 0.00013 0.00777 D14 3.13428 -0.00000 -0.00009 -0.00005 -0.00014 3.13414 D15 -3.13450 -0.00000 0.00015 -0.00005 0.00010 -3.13440 D16 -0.00786 -0.00000 -0.00010 -0.00007 -0.00017 -0.00802 D17 -0.00081 0.00000 -0.00004 0.00002 -0.00002 -0.00083 D18 3.12358 0.00000 -0.00035 0.00014 -0.00021 3.12337 D19 -3.12716 0.00000 0.00021 0.00004 0.00025 -3.12690 D20 -0.00276 0.00000 -0.00010 0.00016 0.00006 -0.00271 D21 -0.00713 -0.00000 -0.00013 0.00001 -0.00011 -0.00724 D22 3.13461 0.00000 -0.00012 0.00004 -0.00008 3.13453 D23 -3.13244 -0.00000 0.00017 -0.00010 0.00007 -3.13237 D24 0.00930 -0.00000 0.00018 -0.00007 0.00010 0.00940 D25 0.16893 0.00000 0.00321 -0.00007 0.00314 0.17206 D26 -2.97968 0.00001 0.00302 0.00003 0.00305 -2.97662 D27 -2.98969 0.00000 0.00290 0.00005 0.00294 -2.98675 D28 0.14489 0.00001 0.00272 0.00015 0.00286 0.14775 D29 -3.01876 0.00000 0.00137 0.00010 0.00147 -3.01729 D30 0.13273 0.00000 0.00159 -0.00006 0.00153 0.13426 D31 0.12982 0.00000 0.00155 0.00000 0.00155 0.13137 D32 -3.00187 -0.00000 0.00177 -0.00016 0.00161 -3.00026 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00972 -0.00000 0.00021 -0.00015 0.00006 0.00978 D35 -0.00972 0.00000 -0.00021 0.00015 -0.00006 -0.00978 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.01876 -0.00000 -0.00137 -0.00010 -0.00147 3.01729 D38 -0.12982 -0.00000 -0.00155 -0.00000 -0.00155 -0.13137 D39 -0.13273 -0.00000 -0.00159 0.00006 -0.00153 -0.13426 D40 3.00187 0.00000 -0.00177 0.00016 -0.00161 3.00026 D41 2.98969 -0.00000 -0.00290 -0.00005 -0.00294 2.98675 D42 -0.16893 -0.00000 -0.00321 0.00007 -0.00314 -0.17206 D43 -0.14489 -0.00001 -0.00272 -0.00015 -0.00286 -0.14775 D44 2.97968 -0.00001 -0.00302 -0.00003 -0.00305 2.97662 D45 3.13244 0.00000 -0.00017 0.00010 -0.00007 3.13237 D46 -0.00930 0.00000 -0.00018 0.00007 -0.00010 -0.00940 D47 0.00713 0.00000 0.00013 -0.00001 0.00011 0.00724 D48 -3.13461 -0.00000 0.00012 -0.00004 0.00008 -3.13453 D49 -3.12358 -0.00000 0.00035 -0.00014 0.00021 -3.12337 D50 0.00276 -0.00000 0.00010 -0.00016 -0.00006 0.00271 D51 0.00081 -0.00000 0.00004 -0.00002 0.00002 0.00083 D52 3.12716 -0.00000 -0.00021 -0.00004 -0.00025 3.12690 D53 -0.00823 -0.00000 -0.00017 0.00003 -0.00014 -0.00836 D54 3.13480 0.00000 -0.00015 0.00007 -0.00008 3.13472 D55 3.13352 0.00000 -0.00016 0.00006 -0.00011 3.13342 D56 -0.00664 0.00000 -0.00014 0.00009 -0.00005 -0.00669 D57 0.00133 -0.00000 0.00005 -0.00002 0.00003 0.00136 D58 -3.13944 -0.00000 0.00007 -0.00007 -0.00001 -3.13945 D59 3.14148 -0.00000 0.00003 -0.00005 -0.00003 3.14146 D60 0.00072 -0.00000 0.00005 -0.00011 -0.00006 0.00065 D61 0.00658 0.00000 0.00011 -0.00001 0.00010 0.00668 D62 -3.13556 -0.00000 0.00010 -0.00003 0.00007 -3.13549 D63 -3.13584 0.00000 0.00010 0.00004 0.00014 -3.13570 D64 0.00520 0.00000 0.00009 0.00003 0.00011 0.00532 D65 -0.00764 0.00000 -0.00016 0.00003 -0.00013 -0.00777 D66 -3.13428 0.00000 0.00009 0.00005 0.00014 -3.13414 D67 3.13450 0.00000 -0.00015 0.00005 -0.00010 3.13440 D68 0.00786 0.00000 0.00010 0.00007 0.00017 0.00802 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009029 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-6.869649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005363 -0.039139 0.000668 2 6 0 0.010751 -0.011267 1.394600 3 6 0 1.217437 0.037313 2.082994 4 6 0 2.418972 0.050105 1.383488 5 6 0 2.424567 0.023679 -0.015797 6 6 0 1.201522 -0.016812 -0.697852 7 1 0 1.217444 -0.030255 -1.779815 8 6 0 3.678168 0.058232 -0.830489 9 6 0 4.994617 -0.099834 -0.143130 10 6 0 6.141843 0.064270 -0.805049 11 6 0 7.458292 -0.093797 -0.117691 12 6 0 8.711893 -0.059244 -0.932383 13 6 0 9.934938 -0.018753 -0.250328 14 6 0 11.131097 0.003575 -0.948848 15 6 0 11.125709 -0.024297 -2.342780 16 6 0 9.919023 -0.072877 -3.031174 17 6 0 8.717488 -0.085669 -2.331668 18 1 0 7.791273 -0.130743 -2.888113 19 1 0 9.911132 -0.100358 -4.114011 20 1 0 12.061198 -0.008858 -2.889500 21 1 0 12.070819 0.041315 -0.411014 22 1 0 9.919016 -0.005309 0.831635 23 8 0 7.507205 -0.241459 1.093190 24 1 0 6.099552 0.324774 -1.854194 25 1 0 5.036908 -0.360338 0.906014 26 8 0 3.629255 0.205894 -2.041370 27 1 0 3.345187 0.095178 1.939933 28 1 0 1.225328 0.064793 3.165831 29 1 0 -0.924738 -0.026706 1.941320 30 1 0 -0.934359 -0.076879 -0.537166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394221 0.000000 3 C 2.410612 1.390086 0.000000 4 C 2.783103 2.409029 1.390381 0.000000 5 C 2.420075 2.795880 2.421212 1.399545 0.000000 6 C 1.385361 2.407555 2.781418 2.412185 1.400956 7 H 2.153912 3.396083 3.863399 3.384761 2.138180 8 C 3.766935 4.290198 3.813662 2.547025 1.495472 9 C 4.991695 5.216453 4.386517 2.997831 2.576166 10 C 6.190012 6.514173 5.708878 4.318525 3.800356 11 C 7.454069 7.599981 6.618797 5.260132 5.036127 12 C 8.756406 9.007055 8.078904 6.706420 6.354328 13 C 9.932767 10.059589 9.024542 7.691803 7.514152 14 C 11.166259 11.364597 10.366959 9.019039 8.756406 15 C 11.364597 11.726486 10.851964 9.470896 9.007055 16 C 10.366959 10.851964 10.093782 8.703742 8.078904 17 C 9.019039 9.470896 8.703742 7.313831 6.706420 18 H 8.305049 8.882141 8.243511 6.865923 6.088973 19 H 10.726536 11.330061 10.677179 9.293955 8.535772 20 H 12.397465 12.789323 11.929584 10.546773 10.056038 21 H 12.072745 12.194600 11.136247 9.817254 9.654362 22 H 9.948475 9.924247 8.791199 7.520523 7.542264 23 O 7.583678 7.506042 6.373273 5.104841 5.208970 24 H 6.380602 6.909492 6.278465 4.909653 4.120180 25 H 5.122427 5.061899 4.016437 2.692589 2.796700 26 O 4.166839 4.994659 4.780759 3.635753 2.363773 27 H 3.864351 3.380412 2.133338 1.081451 2.162760 28 H 3.393725 2.149010 1.083215 2.145169 3.400385 29 H 2.152063 1.083642 2.147809 3.390792 3.879521 30 H 1.083406 2.151570 3.392419 3.866506 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.082163 0.000000 8 C 2.481330 2.638979 0.000000 9 C 3.834342 4.117112 1.493481 0.000000 10 C 4.942149 5.020837 2.463813 1.334613 0.000000 11 C 6.284082 6.458705 3.849744 2.463813 1.493481 12 C 7.514152 7.542264 5.036127 3.800356 2.576166 13 C 8.744875 8.850659 6.284082 4.942149 3.834342 14 C 9.932767 9.948475 7.454069 6.190012 4.991695 15 C 10.059589 9.924247 7.599981 6.514173 5.216453 16 C 9.024542 8.791199 6.618797 5.708878 4.386517 17 C 7.691803 7.520523 5.260132 4.318525 2.997831 18 H 6.945145 6.667357 4.602951 3.918823 2.664171 19 H 9.355984 9.001866 7.046737 6.319811 5.018353 20 H 11.078625 10.900406 8.632451 7.582043 6.276069 21 H 10.873237 10.939583 8.403145 7.082677 5.942100 22 H 8.850659 9.085023 6.458705 5.020837 4.117112 23 O 6.558959 6.918082 4.295566 2.803862 2.358177 24 H 5.044255 4.895565 2.642369 2.080603 1.081829 25 H 4.171400 4.680912 2.244286 1.081829 2.080603 26 O 2.783617 2.437418 1.220831 2.358177 2.803862 27 H 3.400846 4.287137 2.790606 2.664171 3.918823 28 H 3.864618 4.946565 4.689035 5.018353 6.319811 29 H 3.389146 4.293693 5.373722 6.276069 7.582043 30 H 2.142759 2.485279 4.623819 5.942100 7.082677 11 12 13 14 15 11 C 0.000000 12 C 1.495472 0.000000 13 C 2.481330 1.400956 0.000000 14 C 3.766935 2.420075 1.385361 0.000000 15 C 4.290198 2.795880 2.407555 1.394221 0.000000 16 C 3.813662 2.421212 2.781418 2.410612 1.390086 17 C 2.547025 1.399545 2.412185 2.783103 2.409029 18 H 2.790606 2.162760 3.400846 3.864351 3.380412 19 H 4.689035 3.400385 3.864618 3.393725 2.149010 20 H 5.373722 3.879521 3.389146 2.152063 1.083642 21 H 4.623819 3.400635 2.142759 1.083406 2.151570 22 H 2.638979 2.138180 1.082163 2.153912 3.396083 23 O 1.220831 2.363773 2.783617 4.166839 4.994659 24 H 2.244286 2.796700 4.171400 5.122427 5.061899 25 H 2.642369 4.120180 5.044255 6.380602 6.909492 26 O 4.295566 5.208970 6.558959 7.583678 7.506042 27 H 4.602951 6.088973 6.945145 8.305049 8.882141 28 H 7.046737 8.535772 9.355984 10.726536 11.330061 29 H 8.632451 10.056038 11.078625 12.397465 12.789323 30 H 8.403145 9.654362 10.873237 12.072745 12.194600 16 17 18 19 20 16 C 0.000000 17 C 1.390381 0.000000 18 H 2.133338 1.081451 0.000000 19 H 1.083215 2.145169 2.448990 0.000000 20 H 2.147809 3.390792 4.271664 2.476001 0.000000 21 H 3.392419 3.866506 4.947741 4.289115 2.479012 22 H 3.863399 3.384761 4.287137 4.946565 4.293693 23 O 4.780759 3.635753 3.992960 5.737047 6.054318 24 H 4.016437 2.692589 2.034307 4.451478 6.060065 25 H 6.278465 4.909653 4.694107 7.001878 7.991878 26 O 6.373273 5.104841 4.260598 6.622055 8.477211 27 H 8.243511 6.865923 6.567249 8.933091 9.965094 28 H 10.677179 9.293955 8.933091 11.334309 12.413240 29 H 11.929584 10.546773 9.965094 12.413240 13.855384 30 H 11.136247 9.817254 9.036953 11.420116 13.206915 21 22 23 24 25 21 H 0.000000 22 H 2.485279 0.000000 23 O 4.813436 2.437418 0.000000 24 H 6.149728 4.680912 3.314993 0.000000 25 H 7.167412 4.895565 2.480229 3.036007 0.000000 26 O 8.599137 6.918082 5.006405 2.480229 3.314993 27 H 9.036953 6.667357 4.260598 4.694107 2.034307 28 H 11.420116 9.001866 6.622055 7.001878 4.451478 29 H 13.206915 10.900406 8.477211 7.991878 6.060065 30 H 13.006328 10.939583 8.599137 7.167412 6.149728 26 27 28 29 30 26 O 0.000000 27 H 3.992960 0.000000 28 H 5.737047 2.448990 0.000000 29 H 6.054318 4.271664 2.476001 0.000000 30 H 4.813436 4.947741 4.289115 2.479012 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562867 -0.021357 0.474758 2 6 0 -5.557479 0.006515 1.868690 3 6 0 -4.350793 0.055095 2.557084 4 6 0 -3.149258 0.067887 1.857578 5 6 0 -3.143663 0.041462 0.458293 6 6 0 -4.366708 0.000971 -0.223762 7 1 0 -4.350786 -0.012473 -1.305725 8 6 0 -1.890062 0.076014 -0.356399 9 6 0 -0.573613 -0.082052 0.330960 10 6 0 0.573613 0.082052 -0.330960 11 6 0 1.890062 -0.076014 0.356399 12 6 0 3.143663 -0.041462 -0.458293 13 6 0 4.366708 -0.000971 0.223762 14 6 0 5.562867 0.021357 -0.474758 15 6 0 5.557479 -0.006515 -1.868690 16 6 0 4.350793 -0.055095 -2.557084 17 6 0 3.149258 -0.067887 -1.857578 18 1 0 2.223043 -0.112960 -2.414023 19 1 0 4.342902 -0.082576 -3.639921 20 1 0 6.492968 0.008924 -2.415410 21 1 0 6.502589 0.059097 0.063076 22 1 0 4.350786 0.012473 1.305725 23 8 0 1.938975 -0.223676 1.567280 24 1 0 0.531322 0.342556 -1.380104 25 1 0 -0.531322 -0.342556 1.380104 26 8 0 -1.938975 0.223676 -1.567280 27 1 0 -2.223043 0.112960 2.414023 28 1 0 -4.342902 0.082576 3.639921 29 1 0 -6.492968 -0.008924 2.415410 30 1 0 -6.502589 -0.059097 -0.063076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5624087 0.1444093 0.1323164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4971976277 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.06D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.00D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000002 0.000093 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.583570245 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001189 0.000000020 -0.000002771 2 6 0.000002741 -0.000000263 0.000003210 3 6 -0.000003961 0.000000115 0.000000176 4 6 0.000002625 0.000000055 -0.000003794 5 6 -0.000000746 -0.000000782 0.000004738 6 6 -0.000001899 0.000000054 -0.000000425 7 1 0.000000145 0.000000104 0.000000125 8 6 0.000000082 0.000000846 -0.000003153 9 6 0.000006013 0.000001542 -0.000001900 10 6 -0.000006013 -0.000001542 0.000001900 11 6 -0.000000082 -0.000000846 0.000003153 12 6 0.000000746 0.000000782 -0.000004738 13 6 0.000001899 -0.000000054 0.000000425 14 6 -0.000001189 -0.000000020 0.000002771 15 6 -0.000002741 0.000000263 -0.000003210 16 6 0.000003961 -0.000000115 -0.000000176 17 6 -0.000002625 -0.000000055 0.000003794 18 1 -0.000001508 0.000000083 -0.000000063 19 1 -0.000000560 -0.000000040 -0.000000027 20 1 0.000000363 0.000000131 0.000000334 21 1 0.000000216 -0.000000130 -0.000000768 22 1 -0.000000145 -0.000000104 -0.000000125 23 8 0.000000528 0.000000254 -0.000002304 24 1 0.000002459 0.000000475 -0.000000876 25 1 -0.000002459 -0.000000475 0.000000876 26 8 -0.000000528 -0.000000254 0.000002304 27 1 0.000001508 -0.000000083 0.000000063 28 1 0.000000560 0.000000040 0.000000027 29 1 -0.000000363 -0.000000131 -0.000000334 30 1 -0.000000216 0.000000130 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006013 RMS 0.000001888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004874 RMS 0.000001288 Search for a local minimum. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.97D-07 DEPred=-6.87D-08 R= 2.87D+00 Trust test= 2.87D+00 RLast= 9.58D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 -1 1 -1 0 -1 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00201 0.00816 0.00832 0.00849 Eigenvalues --- 0.01678 0.01693 0.01867 0.01870 0.01927 Eigenvalues --- 0.02097 0.02135 0.02148 0.02174 0.02174 Eigenvalues --- 0.02182 0.02189 0.02200 0.02208 0.02212 Eigenvalues --- 0.02218 0.02218 0.02225 0.02237 0.02349 Eigenvalues --- 0.02931 0.04446 0.14692 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16039 0.16653 0.21372 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22023 Eigenvalues --- 0.23473 0.23625 0.24196 0.24996 0.25000 Eigenvalues --- 0.25000 0.25078 0.31683 0.32523 0.32776 Eigenvalues --- 0.33041 0.35243 0.35494 0.35555 0.35557 Eigenvalues --- 0.35571 0.35573 0.35594 0.35595 0.35731 Eigenvalues --- 0.35735 0.35852 0.36476 0.38482 0.41214 Eigenvalues --- 0.42023 0.42514 0.42820 0.43842 0.45950 Eigenvalues --- 0.46256 0.46589 0.47120 0.47418 0.47817 Eigenvalues --- 0.47840 0.58986 0.94662 0.94768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.24495937D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99676 -0.01947 0.02272 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012207 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-09 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00000 -0.00000 0.00001 0.00001 2.63470 R2 2.61795 -0.00000 0.00000 -0.00001 -0.00000 2.61795 R3 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R4 2.62688 -0.00000 0.00000 -0.00001 -0.00000 2.62688 R5 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R6 2.62744 0.00000 -0.00000 0.00001 0.00001 2.62744 R7 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R8 2.64476 -0.00000 0.00000 -0.00001 -0.00001 2.64475 R9 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R10 2.64742 0.00000 -0.00000 0.00000 0.00000 2.64743 R11 2.82603 -0.00000 -0.00000 -0.00000 -0.00000 2.82603 R12 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 R13 2.82227 -0.00000 0.00000 -0.00000 -0.00000 2.82227 R14 2.30704 -0.00000 -0.00000 -0.00000 -0.00000 2.30703 R15 2.52205 -0.00000 -0.00000 -0.00001 -0.00001 2.52205 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.82227 -0.00000 0.00000 -0.00000 -0.00000 2.82227 R18 2.04436 0.00000 0.00000 0.00000 0.00000 2.04437 R19 2.82603 -0.00000 -0.00000 -0.00000 -0.00000 2.82603 R20 2.30704 -0.00000 -0.00000 -0.00000 -0.00000 2.30703 R21 2.64742 0.00000 -0.00000 0.00000 0.00000 2.64743 R22 2.64476 -0.00000 0.00000 -0.00001 -0.00001 2.64475 R23 2.61795 -0.00000 0.00000 -0.00001 -0.00000 2.61795 R24 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 R25 2.63470 0.00000 -0.00000 0.00001 0.00001 2.63470 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.62688 -0.00000 0.00000 -0.00001 -0.00000 2.62688 R28 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R29 2.62744 0.00000 -0.00000 0.00001 0.00001 2.62744 R30 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R31 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 A1 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A2 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A3 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09345 A4 2.09343 0.00000 0.00000 0.00000 0.00000 2.09344 A5 2.09531 -0.00000 -0.00000 -0.00001 -0.00001 2.09531 A6 2.09444 0.00000 -0.00000 0.00000 0.00000 2.09444 A7 2.09594 -0.00000 -0.00000 -0.00000 -0.00000 2.09594 A8 2.09700 0.00000 -0.00000 0.00001 0.00000 2.09700 A9 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A10 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A11 2.07333 0.00000 0.00000 0.00000 0.00001 2.07334 A12 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A13 2.07581 0.00000 0.00000 0.00001 0.00001 2.07581 A14 2.15027 -0.00000 -0.00001 -0.00001 -0.00002 2.15026 A15 2.05698 0.00000 0.00000 0.00000 0.00001 2.05699 A16 2.10455 -0.00000 -0.00000 -0.00000 -0.00001 2.10454 A17 2.11370 0.00000 -0.00000 0.00001 0.00000 2.11371 A18 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 A19 2.07799 -0.00000 -0.00000 -0.00002 -0.00002 2.07797 A20 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A21 2.09972 0.00000 0.00000 0.00001 0.00001 2.09974 A22 2.11347 0.00000 0.00000 0.00001 0.00001 2.11348 A23 2.10166 -0.00000 -0.00001 -0.00002 -0.00003 2.10163 A24 2.06802 0.00000 0.00000 0.00001 0.00002 2.06803 A25 2.11347 0.00000 0.00000 0.00001 0.00001 2.11348 A26 2.06802 0.00000 0.00000 0.00001 0.00002 2.06803 A27 2.10166 -0.00000 -0.00001 -0.00002 -0.00003 2.10163 A28 2.07799 -0.00000 -0.00000 -0.00002 -0.00002 2.07797 A29 2.09972 0.00000 0.00000 0.00001 0.00001 2.09974 A30 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A31 2.05698 0.00000 0.00000 0.00000 0.00001 2.05699 A32 2.15027 -0.00000 -0.00001 -0.00001 -0.00002 2.15026 A33 2.07581 0.00000 0.00000 0.00001 0.00001 2.07581 A34 2.10455 -0.00000 -0.00000 -0.00000 -0.00001 2.10454 A35 2.06494 0.00000 0.00000 -0.00000 0.00000 2.06494 A36 2.11370 0.00000 -0.00000 0.00001 0.00000 2.11371 A37 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A38 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09345 A39 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A40 2.09343 0.00000 0.00000 0.00000 0.00000 2.09344 A41 2.09531 -0.00000 -0.00000 -0.00001 -0.00001 2.09531 A42 2.09444 0.00000 -0.00000 0.00000 0.00000 2.09444 A43 2.09594 -0.00000 -0.00000 -0.00000 -0.00000 2.09594 A44 2.09700 0.00000 -0.00000 0.00001 0.00000 2.09700 A45 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A46 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A47 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A48 2.07333 0.00000 0.00000 0.00000 0.00001 2.07334 D1 -0.00136 0.00000 -0.00000 0.00001 0.00001 -0.00135 D2 3.13945 0.00000 -0.00001 0.00001 0.00000 3.13945 D3 -3.14146 0.00000 -0.00000 0.00001 0.00001 -3.14145 D4 -0.00065 0.00000 -0.00000 0.00001 0.00000 -0.00065 D5 0.00836 0.00000 0.00001 0.00000 0.00001 0.00838 D6 -3.13342 -0.00000 0.00001 -0.00000 0.00001 -3.13341 D7 -3.13472 0.00000 0.00001 -0.00000 0.00001 -3.13471 D8 0.00669 -0.00000 0.00001 -0.00001 0.00000 0.00669 D9 -0.00668 -0.00000 -0.00001 -0.00001 -0.00002 -0.00670 D10 3.13549 -0.00000 -0.00001 -0.00001 -0.00001 3.13547 D11 3.13570 -0.00000 -0.00001 -0.00000 -0.00001 3.13569 D12 -0.00532 -0.00000 -0.00001 -0.00000 -0.00001 -0.00532 D13 0.00777 0.00000 0.00001 -0.00000 0.00001 0.00778 D14 3.13414 0.00000 -0.00000 -0.00000 -0.00001 3.13414 D15 -3.13440 0.00000 0.00001 -0.00000 0.00001 -3.13439 D16 -0.00802 0.00000 -0.00000 -0.00000 -0.00001 -0.00803 D17 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00083 D18 3.12337 0.00000 -0.00002 0.00001 -0.00002 3.12335 D19 -3.12690 0.00000 0.00001 0.00001 0.00002 -3.12688 D20 -0.00271 -0.00000 -0.00001 0.00001 0.00000 -0.00271 D21 -0.00724 -0.00000 -0.00001 -0.00001 -0.00002 -0.00726 D22 3.13453 -0.00000 -0.00001 -0.00001 -0.00001 3.13452 D23 -3.13237 -0.00000 0.00001 -0.00001 0.00000 -3.13237 D24 0.00940 0.00000 0.00001 -0.00000 0.00001 0.00941 D25 0.17206 0.00000 0.00021 0.00001 0.00022 0.17228 D26 -2.97662 -0.00000 0.00019 0.00000 0.00019 -2.97643 D27 -2.98675 0.00000 0.00019 0.00001 0.00019 -2.98655 D28 0.14775 -0.00000 0.00017 -0.00000 0.00017 0.14792 D29 -3.01729 -0.00000 0.00007 -0.00002 0.00005 -3.01725 D30 0.13426 -0.00000 0.00009 -0.00001 0.00008 0.13434 D31 0.13137 -0.00000 0.00009 -0.00002 0.00007 0.13144 D32 -3.00026 0.00000 0.00010 -0.00000 0.00010 -3.00016 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 0.00978 0.00000 0.00001 0.00001 0.00003 0.00980 D35 -0.00978 -0.00000 -0.00001 -0.00001 -0.00003 -0.00980 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.01729 0.00000 -0.00007 0.00002 -0.00005 3.01725 D38 -0.13137 0.00000 -0.00009 0.00002 -0.00007 -0.13144 D39 -0.13426 0.00000 -0.00009 0.00001 -0.00008 -0.13434 D40 3.00026 -0.00000 -0.00010 0.00000 -0.00010 3.00016 D41 2.98675 -0.00000 -0.00019 -0.00001 -0.00019 2.98655 D42 -0.17206 -0.00000 -0.00021 -0.00001 -0.00022 -0.17228 D43 -0.14775 0.00000 -0.00017 0.00000 -0.00017 -0.14792 D44 2.97662 0.00000 -0.00019 -0.00000 -0.00019 2.97643 D45 3.13237 0.00000 -0.00001 0.00001 -0.00000 3.13237 D46 -0.00940 -0.00000 -0.00001 0.00000 -0.00001 -0.00941 D47 0.00724 0.00000 0.00001 0.00001 0.00002 0.00726 D48 -3.13453 0.00000 0.00001 0.00001 0.00001 -3.13452 D49 -3.12337 -0.00000 0.00002 -0.00001 0.00002 -3.12335 D50 0.00271 0.00000 0.00001 -0.00001 -0.00000 0.00271 D51 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D52 3.12690 -0.00000 -0.00001 -0.00001 -0.00002 3.12688 D53 -0.00836 -0.00000 -0.00001 -0.00000 -0.00001 -0.00838 D54 3.13472 -0.00000 -0.00001 0.00000 -0.00001 3.13471 D55 3.13342 0.00000 -0.00001 0.00000 -0.00001 3.13341 D56 -0.00669 0.00000 -0.00001 0.00001 -0.00000 -0.00669 D57 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00135 D58 -3.13945 -0.00000 0.00001 -0.00001 -0.00000 -3.13945 D59 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D60 0.00065 -0.00000 0.00000 -0.00001 -0.00000 0.00065 D61 0.00668 0.00000 0.00001 0.00001 0.00002 0.00670 D62 -3.13549 0.00000 0.00001 0.00001 0.00001 -3.13547 D63 -3.13570 0.00000 0.00001 0.00000 0.00001 -3.13569 D64 0.00532 0.00000 0.00001 0.00000 0.00001 0.00532 D65 -0.00777 -0.00000 -0.00001 0.00000 -0.00001 -0.00778 D66 -3.13414 -0.00000 0.00000 0.00000 0.00001 -3.13414 D67 3.13440 -0.00000 -0.00001 0.00000 -0.00001 3.13439 D68 0.00802 -0.00000 0.00000 0.00000 0.00001 0.00803 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.393921D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3854 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3904 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3995 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.401 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4955 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4935 -DE/DX = 0.0 ! ! R14 R(8,26) 1.2208 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3346 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0818 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4935 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0818 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4955 -DE/DX = 0.0 ! ! R20 R(11,23) 1.2208 -DE/DX = 0.0 ! ! R21 R(12,13) 1.401 -DE/DX = 0.0 ! ! R22 R(12,17) 1.3995 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3854 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0822 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3942 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3901 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3904 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0299 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.0247 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.9453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9449 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.0527 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0886 -DE/DX = 0.0 ! ! A8 A(2,3,28) 120.1493 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.7621 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4171 -DE/DX = 0.0 ! ! A11 A(3,4,27) 118.793 -DE/DX = 0.0 ! ! A12 A(5,4,27) 120.784 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9349 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2016 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.8563 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5817 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1062 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.3121 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.0602 -DE/DX = 0.0 ! ! A20 A(5,8,26) 120.6333 -DE/DX = 0.0 ! ! A21 A(9,8,26) 120.3052 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.0928 -DE/DX = 0.0 ! ! A23 A(8,9,25) 120.4162 -DE/DX = 0.0 ! ! A24 A(10,9,25) 118.4886 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.0928 -DE/DX = 0.0 ! ! A26 A(9,10,24) 118.4886 -DE/DX = 0.0 ! ! A27 A(11,10,24) 120.4162 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.0602 -DE/DX = 0.0 ! ! A29 A(10,11,23) 120.3052 -DE/DX = 0.0 ! ! A30 A(12,11,23) 120.6333 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.8563 -DE/DX = 0.0 ! ! A32 A(11,12,17) 123.2016 -DE/DX = 0.0 ! ! A33 A(13,12,17) 118.9349 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5817 -DE/DX = 0.0 ! ! A35 A(12,13,22) 118.3121 -DE/DX = 0.0 ! ! A36 A(14,13,22) 121.1062 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.0299 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.9453 -DE/DX = 0.0 ! ! A39 A(15,14,21) 120.0247 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.9449 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.0527 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.0024 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0886 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1493 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7621 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.4171 -DE/DX = 0.0 ! ! A47 A(12,17,18) 120.784 -DE/DX = 0.0 ! ! A48 A(16,17,18) 118.793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0778 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.877 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9922 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0375 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4792 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5315 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.6062 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.3831 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3828 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.6502 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6624 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.3046 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.445 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 179.5732 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) -179.5879 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.4597 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0477 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.9557 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -179.1584 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -0.155 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4148 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5956 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.4716 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.5388 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 9.8585 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -170.548 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -171.128 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 8.4655 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -172.8782 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 7.6927 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 7.527 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) -171.9022 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 0.5601 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -0.5601 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 172.8782 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -7.527 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) -7.6927 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 171.9022 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 171.128 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -9.8585 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -8.4655 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 170.548 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.4716 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.5388 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.4148 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -179.5956 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -178.9557 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.155 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.0477 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.1584 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.4792 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.6062 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 179.5315 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.3831 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0778 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.877 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.9922 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0375 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.3828 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.6502 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.6624 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.3046 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.445 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.5732 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.5879 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.4597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005363 -0.039139 0.000668 2 6 0 0.010751 -0.011267 1.394600 3 6 0 1.217437 0.037313 2.082994 4 6 0 2.418972 0.050105 1.383488 5 6 0 2.424567 0.023679 -0.015797 6 6 0 1.201522 -0.016812 -0.697852 7 1 0 1.217444 -0.030255 -1.779815 8 6 0 3.678168 0.058232 -0.830489 9 6 0 4.994617 -0.099834 -0.143130 10 6 0 6.141843 0.064270 -0.805049 11 6 0 7.458292 -0.093797 -0.117691 12 6 0 8.711893 -0.059244 -0.932383 13 6 0 9.934938 -0.018753 -0.250328 14 6 0 11.131097 0.003575 -0.948848 15 6 0 11.125709 -0.024297 -2.342780 16 6 0 9.919023 -0.072877 -3.031174 17 6 0 8.717488 -0.085669 -2.331668 18 1 0 7.791273 -0.130743 -2.888113 19 1 0 9.911132 -0.100358 -4.114011 20 1 0 12.061198 -0.008858 -2.889500 21 1 0 12.070819 0.041315 -0.411014 22 1 0 9.919016 -0.005309 0.831635 23 8 0 7.507205 -0.241459 1.093190 24 1 0 6.099552 0.324774 -1.854194 25 1 0 5.036908 -0.360338 0.906014 26 8 0 3.629255 0.205894 -2.041370 27 1 0 3.345187 0.095178 1.939933 28 1 0 1.225328 0.064793 3.165831 29 1 0 -0.924738 -0.026706 1.941320 30 1 0 -0.934359 -0.076879 -0.537166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394221 0.000000 3 C 2.410612 1.390086 0.000000 4 C 2.783103 2.409029 1.390381 0.000000 5 C 2.420075 2.795880 2.421212 1.399545 0.000000 6 C 1.385361 2.407555 2.781418 2.412185 1.400956 7 H 2.153912 3.396083 3.863399 3.384761 2.138180 8 C 3.766935 4.290198 3.813662 2.547025 1.495472 9 C 4.991695 5.216453 4.386517 2.997831 2.576166 10 C 6.190012 6.514173 5.708878 4.318525 3.800356 11 C 7.454069 7.599981 6.618797 5.260132 5.036127 12 C 8.756406 9.007055 8.078904 6.706420 6.354328 13 C 9.932767 10.059589 9.024542 7.691803 7.514152 14 C 11.166259 11.364597 10.366959 9.019039 8.756406 15 C 11.364597 11.726486 10.851964 9.470896 9.007055 16 C 10.366959 10.851964 10.093782 8.703742 8.078904 17 C 9.019039 9.470896 8.703742 7.313831 6.706420 18 H 8.305049 8.882141 8.243511 6.865923 6.088973 19 H 10.726536 11.330061 10.677179 9.293955 8.535772 20 H 12.397465 12.789323 11.929584 10.546773 10.056038 21 H 12.072745 12.194600 11.136247 9.817254 9.654362 22 H 9.948475 9.924247 8.791199 7.520523 7.542264 23 O 7.583678 7.506042 6.373273 5.104841 5.208970 24 H 6.380602 6.909492 6.278465 4.909653 4.120180 25 H 5.122427 5.061899 4.016437 2.692589 2.796700 26 O 4.166839 4.994659 4.780759 3.635753 2.363773 27 H 3.864351 3.380412 2.133338 1.081451 2.162760 28 H 3.393725 2.149010 1.083215 2.145169 3.400385 29 H 2.152063 1.083642 2.147809 3.390792 3.879521 30 H 1.083406 2.151570 3.392419 3.866506 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.082163 0.000000 8 C 2.481330 2.638979 0.000000 9 C 3.834342 4.117112 1.493481 0.000000 10 C 4.942149 5.020837 2.463813 1.334613 0.000000 11 C 6.284082 6.458705 3.849744 2.463813 1.493481 12 C 7.514152 7.542264 5.036127 3.800356 2.576166 13 C 8.744875 8.850659 6.284082 4.942149 3.834342 14 C 9.932767 9.948475 7.454069 6.190012 4.991695 15 C 10.059589 9.924247 7.599981 6.514173 5.216453 16 C 9.024542 8.791199 6.618797 5.708878 4.386517 17 C 7.691803 7.520523 5.260132 4.318525 2.997831 18 H 6.945145 6.667357 4.602951 3.918823 2.664171 19 H 9.355984 9.001866 7.046737 6.319811 5.018353 20 H 11.078625 10.900406 8.632451 7.582043 6.276069 21 H 10.873237 10.939583 8.403145 7.082677 5.942100 22 H 8.850659 9.085023 6.458705 5.020837 4.117112 23 O 6.558959 6.918082 4.295566 2.803862 2.358177 24 H 5.044255 4.895565 2.642369 2.080603 1.081829 25 H 4.171400 4.680912 2.244286 1.081829 2.080603 26 O 2.783617 2.437418 1.220831 2.358177 2.803862 27 H 3.400846 4.287137 2.790606 2.664171 3.918823 28 H 3.864618 4.946565 4.689035 5.018353 6.319811 29 H 3.389146 4.293693 5.373722 6.276069 7.582043 30 H 2.142759 2.485279 4.623819 5.942100 7.082677 11 12 13 14 15 11 C 0.000000 12 C 1.495472 0.000000 13 C 2.481330 1.400956 0.000000 14 C 3.766935 2.420075 1.385361 0.000000 15 C 4.290198 2.795880 2.407555 1.394221 0.000000 16 C 3.813662 2.421212 2.781418 2.410612 1.390086 17 C 2.547025 1.399545 2.412185 2.783103 2.409029 18 H 2.790606 2.162760 3.400846 3.864351 3.380412 19 H 4.689035 3.400385 3.864618 3.393725 2.149010 20 H 5.373722 3.879521 3.389146 2.152063 1.083642 21 H 4.623819 3.400635 2.142759 1.083406 2.151570 22 H 2.638979 2.138180 1.082163 2.153912 3.396083 23 O 1.220831 2.363773 2.783617 4.166839 4.994659 24 H 2.244286 2.796700 4.171400 5.122427 5.061899 25 H 2.642369 4.120180 5.044255 6.380602 6.909492 26 O 4.295566 5.208970 6.558959 7.583678 7.506042 27 H 4.602951 6.088973 6.945145 8.305049 8.882141 28 H 7.046737 8.535772 9.355984 10.726536 11.330061 29 H 8.632451 10.056038 11.078625 12.397465 12.789323 30 H 8.403145 9.654362 10.873237 12.072745 12.194600 16 17 18 19 20 16 C 0.000000 17 C 1.390381 0.000000 18 H 2.133338 1.081451 0.000000 19 H 1.083215 2.145169 2.448990 0.000000 20 H 2.147809 3.390792 4.271664 2.476001 0.000000 21 H 3.392419 3.866506 4.947741 4.289115 2.479012 22 H 3.863399 3.384761 4.287137 4.946565 4.293693 23 O 4.780759 3.635753 3.992960 5.737047 6.054318 24 H 4.016437 2.692589 2.034307 4.451478 6.060065 25 H 6.278465 4.909653 4.694107 7.001878 7.991878 26 O 6.373273 5.104841 4.260598 6.622055 8.477211 27 H 8.243511 6.865923 6.567249 8.933091 9.965094 28 H 10.677179 9.293955 8.933091 11.334309 12.413240 29 H 11.929584 10.546773 9.965094 12.413240 13.855384 30 H 11.136247 9.817254 9.036953 11.420116 13.206915 21 22 23 24 25 21 H 0.000000 22 H 2.485279 0.000000 23 O 4.813436 2.437418 0.000000 24 H 6.149728 4.680912 3.314993 0.000000 25 H 7.167412 4.895565 2.480229 3.036007 0.000000 26 O 8.599137 6.918082 5.006405 2.480229 3.314993 27 H 9.036953 6.667357 4.260598 4.694107 2.034307 28 H 11.420116 9.001866 6.622055 7.001878 4.451478 29 H 13.206915 10.900406 8.477211 7.991878 6.060065 30 H 13.006328 10.939583 8.599137 7.167412 6.149728 26 27 28 29 30 26 O 0.000000 27 H 3.992960 0.000000 28 H 5.737047 2.448990 0.000000 29 H 6.054318 4.271664 2.476001 0.000000 30 H 4.813436 4.947741 4.289115 2.479012 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562867 -0.021357 0.474758 2 6 0 -5.557479 0.006515 1.868690 3 6 0 -4.350793 0.055095 2.557084 4 6 0 -3.149258 0.067887 1.857578 5 6 0 -3.143663 0.041462 0.458293 6 6 0 -4.366708 0.000971 -0.223762 7 1 0 -4.350786 -0.012473 -1.305725 8 6 0 -1.890062 0.076014 -0.356399 9 6 0 -0.573613 -0.082052 0.330960 10 6 0 0.573613 0.082052 -0.330960 11 6 0 1.890062 -0.076014 0.356399 12 6 0 3.143663 -0.041462 -0.458293 13 6 0 4.366708 -0.000971 0.223762 14 6 0 5.562867 0.021357 -0.474758 15 6 0 5.557479 -0.006515 -1.868690 16 6 0 4.350793 -0.055095 -2.557084 17 6 0 3.149258 -0.067887 -1.857578 18 1 0 2.223043 -0.112960 -2.414023 19 1 0 4.342902 -0.082576 -3.639921 20 1 0 6.492968 0.008924 -2.415410 21 1 0 6.502589 0.059097 0.063076 22 1 0 4.350786 0.012473 1.305725 23 8 0 1.938975 -0.223676 1.567280 24 1 0 0.531322 0.342556 -1.380104 25 1 0 -0.531322 -0.342556 1.380104 26 8 0 -1.938975 0.223676 -1.567280 27 1 0 -2.223043 0.112960 2.414023 28 1 0 -4.342902 0.082576 3.639921 29 1 0 -6.492968 -0.008924 2.415410 30 1 0 -6.502589 -0.059097 -0.063076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5624087 0.1444093 0.1323164 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.11903 -19.11903 -10.27290 -10.27290 -10.20002 Alpha occ. eigenvalues -- -10.19914 -10.19790 -10.19790 -10.19664 -10.19664 Alpha occ. eigenvalues -- -10.19484 -10.19484 -10.19096 -10.19096 -10.18995 Alpha occ. eigenvalues -- -10.18995 -10.18914 -10.18914 -1.05380 -1.05221 Alpha occ. eigenvalues -- -0.87876 -0.87870 -0.81686 -0.78378 -0.77490 Alpha occ. eigenvalues -- -0.76758 -0.76689 -0.69396 -0.65308 -0.63171 Alpha occ. eigenvalues -- -0.62533 -0.61034 -0.57474 -0.55162 -0.54213 Alpha occ. eigenvalues -- -0.52497 -0.49939 -0.48671 -0.47349 -0.46762 Alpha occ. eigenvalues -- -0.46014 -0.45478 -0.44257 -0.44226 -0.43725 Alpha occ. eigenvalues -- -0.43490 -0.43061 -0.41806 -0.39647 -0.38080 Alpha occ. eigenvalues -- -0.37753 -0.37683 -0.37563 -0.36236 -0.35947 Alpha occ. eigenvalues -- -0.29531 -0.27695 -0.27593 -0.27438 -0.27434 Alpha occ. eigenvalues -- -0.27085 -0.26922 Alpha virt. eigenvalues -- -0.11437 -0.06633 -0.03387 -0.02957 -0.02170 Alpha virt. eigenvalues -- -0.00203 0.00038 0.01702 0.01813 0.02326 Alpha virt. eigenvalues -- 0.03127 0.03287 0.04038 0.04130 0.04146 Alpha virt. eigenvalues -- 0.05143 0.05187 0.05488 0.06040 0.06520 Alpha virt. eigenvalues -- 0.07055 0.07176 0.07958 0.08336 0.08356 Alpha virt. eigenvalues -- 0.08664 0.09712 0.10900 0.10902 0.11119 Alpha virt. eigenvalues -- 0.11544 0.12522 0.12983 0.13151 0.13392 Alpha virt. eigenvalues -- 0.13487 0.14271 0.14298 0.14479 0.14729 Alpha virt. eigenvalues -- 0.14833 0.15007 0.15362 0.15542 0.16059 Alpha virt. eigenvalues -- 0.16550 0.17170 0.17649 0.17926 0.18498 Alpha virt. eigenvalues -- 0.18529 0.18551 0.19013 0.19311 0.19524 Alpha virt. eigenvalues -- 0.20122 0.20133 0.21057 0.21179 0.21351 Alpha virt. eigenvalues -- 0.21465 0.21698 0.22095 0.22338 0.22530 Alpha virt. eigenvalues -- 0.22742 0.23603 0.23654 0.24107 0.24432 Alpha virt. eigenvalues -- 0.24802 0.24886 0.25689 0.26112 0.26481 Alpha virt. eigenvalues -- 0.26592 0.27469 0.27647 0.28110 0.28941 Alpha virt. eigenvalues -- 0.29218 0.29489 0.30061 0.30478 0.31118 Alpha virt. eigenvalues -- 0.31394 0.31780 0.31882 0.32293 0.33570 Alpha virt. eigenvalues -- 0.34061 0.34646 0.35015 0.35367 0.36430 Alpha virt. eigenvalues -- 0.36529 0.37085 0.37965 0.38378 0.39320 Alpha virt. eigenvalues -- 0.41579 0.42426 0.44508 0.44607 0.45490 Alpha virt. eigenvalues -- 0.46779 0.46986 0.48027 0.48307 0.49399 Alpha virt. eigenvalues -- 0.49420 0.50090 0.50120 0.50668 0.51106 Alpha virt. eigenvalues -- 0.51494 0.52041 0.52154 0.52404 0.52956 Alpha virt. eigenvalues -- 0.53357 0.54015 0.54169 0.54516 0.55541 Alpha virt. eigenvalues -- 0.55890 0.56222 0.57104 0.57614 0.58677 Alpha virt. eigenvalues -- 0.58708 0.59326 0.59475 0.60402 0.60743 Alpha virt. eigenvalues -- 0.61651 0.62294 0.62648 0.63254 0.63513 Alpha virt. eigenvalues -- 0.63823 0.63986 0.64106 0.64761 0.65069 Alpha virt. eigenvalues -- 0.66369 0.66879 0.67751 0.67926 0.68424 Alpha virt. eigenvalues -- 0.69872 0.69952 0.70561 0.70677 0.71118 Alpha virt. eigenvalues -- 0.71788 0.72233 0.72479 0.73817 0.74025 Alpha virt. eigenvalues -- 0.74378 0.75270 0.75894 0.76857 0.77070 Alpha virt. eigenvalues -- 0.77861 0.77968 0.79102 0.79266 0.79670 Alpha virt. eigenvalues -- 0.80335 0.81037 0.81868 0.81947 0.82119 Alpha virt. eigenvalues -- 0.82394 0.82596 0.83225 0.84094 0.84183 Alpha virt. eigenvalues -- 0.85179 0.85525 0.86067 0.86647 0.87181 Alpha virt. eigenvalues -- 0.87879 0.89156 0.89470 0.90123 0.91750 Alpha virt. eigenvalues -- 0.92376 0.94686 0.95723 0.98893 1.00176 Alpha virt. eigenvalues -- 1.00827 1.01974 1.02943 1.03279 1.04281 Alpha virt. eigenvalues -- 1.06171 1.06545 1.08951 1.09244 1.09571 Alpha virt. eigenvalues -- 1.10608 1.12090 1.13840 1.14914 1.15131 Alpha virt. eigenvalues -- 1.16539 1.16591 1.16886 1.17109 1.18371 Alpha virt. eigenvalues -- 1.19135 1.19856 1.20330 1.20498 1.21215 Alpha virt. eigenvalues -- 1.22690 1.22912 1.23551 1.24956 1.25961 Alpha virt. eigenvalues -- 1.28198 1.28436 1.30033 1.31065 1.31329 Alpha virt. eigenvalues -- 1.31525 1.32063 1.32486 1.32541 1.32854 Alpha virt. eigenvalues -- 1.33725 1.33843 1.34976 1.35338 1.36557 Alpha virt. eigenvalues -- 1.37713 1.37888 1.39818 1.44365 1.47143 Alpha virt. eigenvalues -- 1.47314 1.47864 1.48418 1.49828 1.50429 Alpha virt. eigenvalues -- 1.50806 1.53236 1.54363 1.54975 1.56331 Alpha virt. eigenvalues -- 1.56508 1.59038 1.60509 1.60530 1.61065 Alpha virt. eigenvalues -- 1.62331 1.63624 1.64760 1.64914 1.66634 Alpha virt. eigenvalues -- 1.68649 1.71240 1.71400 1.73538 1.73785 Alpha virt. eigenvalues -- 1.74822 1.76156 1.76291 1.77314 1.77355 Alpha virt. eigenvalues -- 1.80458 1.81085 1.83335 1.88397 1.90000 Alpha virt. eigenvalues -- 1.92184 1.92612 1.97189 1.97429 1.98118 Alpha virt. eigenvalues -- 1.98730 2.01812 2.05930 2.09558 2.12708 Alpha virt. eigenvalues -- 2.14076 2.15168 2.19228 2.21322 2.22075 Alpha virt. eigenvalues -- 2.22603 2.30271 2.32362 2.33733 2.33783 Alpha virt. eigenvalues -- 2.34846 2.38855 2.39423 2.50272 2.52656 Alpha virt. eigenvalues -- 2.58203 2.58227 2.59957 2.61679 2.62983 Alpha virt. eigenvalues -- 2.63368 2.64344 2.64418 2.64826 2.65945 Alpha virt. eigenvalues -- 2.65953 2.67400 2.71253 2.72458 2.72960 Alpha virt. eigenvalues -- 2.73540 2.73981 2.74633 2.75600 2.76003 Alpha virt. eigenvalues -- 2.76304 2.76647 2.81551 2.81792 2.82673 Alpha virt. eigenvalues -- 2.82684 2.82876 2.82925 2.84382 2.87445 Alpha virt. eigenvalues -- 2.89251 2.89555 2.90370 2.92167 2.94845 Alpha virt. eigenvalues -- 2.96678 2.96791 2.97365 2.98445 3.01313 Alpha virt. eigenvalues -- 3.06851 3.07790 3.07983 3.10044 3.10154 Alpha virt. eigenvalues -- 3.10630 3.11195 3.12762 3.12902 3.13152 Alpha virt. eigenvalues -- 3.13210 3.16987 3.17266 3.19187 3.20941 Alpha virt. eigenvalues -- 3.22774 3.23551 3.25812 3.27260 3.27791 Alpha virt. eigenvalues -- 3.28441 3.28532 3.28540 3.29234 3.29391 Alpha virt. eigenvalues -- 3.30923 3.31637 3.32927 3.33965 3.36054 Alpha virt. eigenvalues -- 3.37890 3.38637 3.38921 3.40612 3.42311 Alpha virt. eigenvalues -- 3.42780 3.43011 3.44502 3.45106 3.45708 Alpha virt. eigenvalues -- 3.45758 3.47367 3.47907 3.49100 3.50644 Alpha virt. eigenvalues -- 3.51489 3.54084 3.54923 3.55237 3.56222 Alpha virt. eigenvalues -- 3.56713 3.56830 3.57712 3.58357 3.59011 Alpha virt. eigenvalues -- 3.60381 3.60942 3.61760 3.62158 3.62639 Alpha virt. eigenvalues -- 3.62885 3.63280 3.64507 3.66634 3.68405 Alpha virt. eigenvalues -- 3.69205 3.70679 3.73228 3.74764 3.74940 Alpha virt. eigenvalues -- 3.75380 3.75862 3.76283 3.76882 3.79139 Alpha virt. eigenvalues -- 3.80677 3.81686 3.82105 3.86058 3.86220 Alpha virt. eigenvalues -- 3.87984 3.89057 3.89921 3.90287 3.92283 Alpha virt. eigenvalues -- 3.93146 3.93900 3.94154 3.96188 3.97067 Alpha virt. eigenvalues -- 3.97377 4.02379 4.07329 4.07384 4.11416 Alpha virt. eigenvalues -- 4.11861 4.12682 4.13195 4.20111 4.24279 Alpha virt. eigenvalues -- 4.36634 4.41006 4.52810 4.52931 4.57500 Alpha virt. eigenvalues -- 4.59206 4.64173 4.66117 4.80197 4.81593 Alpha virt. eigenvalues -- 4.81618 4.91791 5.07491 5.07570 5.09279 Alpha virt. eigenvalues -- 5.28956 5.29082 5.39154 5.47884 6.06346 Alpha virt. eigenvalues -- 6.08842 6.81220 6.81540 6.88532 6.90124 Alpha virt. eigenvalues -- 7.03727 7.05528 7.25402 7.25703 7.30643 Alpha virt. eigenvalues -- 7.33996 23.64230 23.68196 23.85857 23.94248 Alpha virt. eigenvalues -- 23.94305 23.99622 23.99809 24.03569 24.05953 Alpha virt. eigenvalues -- 24.11108 24.12499 24.12927 24.14578 24.15207 Alpha virt. eigenvalues -- 24.18644 24.25774 50.06259 50.06677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.993690 0.475122 0.224044 -0.369103 0.018043 0.170640 2 C 0.475122 5.187737 0.274644 0.234751 -0.402574 0.136014 3 C 0.224044 0.274644 7.887942 -1.506899 -0.361502 -0.567509 4 C -0.369103 0.234751 -1.506899 8.729466 -0.891659 -1.123628 5 C 0.018043 -0.402574 -0.361502 -0.891659 9.160468 0.957301 6 C 0.170640 0.136014 -0.567509 -1.123628 0.957301 7.374311 7 H -0.097958 0.023925 -0.007959 0.028035 -0.054416 0.421555 8 C -0.167037 -0.113084 0.604878 0.627310 -0.929852 -0.467921 9 C -0.333543 -0.044144 -0.235785 0.566904 -2.490225 -0.274313 10 C -0.037676 -0.046389 -0.066399 0.115727 0.872120 -0.861562 11 C -0.035096 -0.006561 0.003087 0.034482 -0.652200 -0.166950 12 C -0.008806 0.000269 0.000985 -0.002489 -0.154753 -0.019105 13 C -0.001083 0.000116 -0.000605 0.001896 -0.019105 -0.009429 14 C -0.000092 0.000009 0.000347 0.002280 -0.008806 -0.001083 15 C 0.000009 -0.000001 -0.000084 -0.000708 0.000269 0.000116 16 C 0.000347 -0.000084 0.000680 0.002770 0.000985 -0.000605 17 C 0.002280 -0.000708 0.002770 -0.004120 -0.002489 0.001896 18 H 0.000001 0.000002 -0.000053 -0.000506 0.001468 0.000113 19 H -0.000000 -0.000000 0.000000 0.000001 -0.000007 -0.000003 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000000 22 H 0.000000 -0.000000 0.000005 0.000026 0.000018 -0.000006 23 O -0.000171 0.000122 0.001009 0.001396 0.007762 -0.000110 24 H -0.000204 0.000096 0.001011 0.003232 -0.003698 0.004723 25 H 0.002060 -0.001048 0.010763 -0.013279 0.060659 0.015594 26 O 0.011958 0.007707 -0.060451 -0.153733 -0.008872 0.135186 27 H -0.007931 0.026040 -0.135505 0.487584 -0.065042 0.026828 28 H 0.016650 -0.065238 0.403746 -0.043762 0.024691 0.000131 29 H -0.066420 0.428356 -0.056452 0.013699 0.000762 0.016974 30 H 0.409109 -0.072639 0.016314 -0.005071 0.013173 -0.031026 7 8 9 10 11 12 1 C -0.097958 -0.167037 -0.333543 -0.037676 -0.035096 -0.008806 2 C 0.023925 -0.113084 -0.044144 -0.046389 -0.006561 0.000269 3 C -0.007959 0.604878 -0.235785 -0.066399 0.003087 0.000985 4 C 0.028035 0.627310 0.566904 0.115727 0.034482 -0.002489 5 C -0.054416 -0.929852 -2.490225 0.872120 -0.652200 -0.154753 6 C 0.421555 -0.467921 -0.274313 -0.861562 -0.166950 -0.019105 7 H 0.533900 0.007039 0.022756 -0.003869 0.000260 0.000018 8 C 0.007039 9.293174 0.997971 -1.921309 -1.324214 -0.652200 9 C 0.022756 0.997971 13.495920 -4.020397 -1.921309 0.872120 10 C -0.003869 -1.921309 -4.020397 13.495920 0.997971 -2.490225 11 C 0.000260 -1.324214 -1.921309 0.997971 9.293174 -0.929852 12 C 0.000018 -0.652200 0.872120 -2.490225 -0.929852 9.160468 13 C -0.000006 -0.166950 -0.861562 -0.274313 -0.467921 0.957301 14 C 0.000000 -0.035096 -0.037676 -0.333543 -0.167037 0.018043 15 C -0.000000 -0.006561 -0.046389 -0.044144 -0.113084 -0.402574 16 C 0.000005 0.003087 -0.066399 -0.235785 0.604878 -0.361502 17 C 0.000026 0.034482 0.115727 0.566904 0.627310 -0.891659 18 H -0.000000 -0.000544 -0.024303 0.025010 -0.008360 -0.065042 19 H 0.000000 -0.000300 0.000319 0.001196 0.001236 0.024691 20 H -0.000000 0.000010 -0.000021 0.000394 -0.000220 0.000762 21 H -0.000000 0.000013 -0.000076 0.000815 0.006769 0.013173 22 H -0.000000 0.000260 -0.003869 0.022756 0.007039 -0.054416 23 O 0.000000 0.015901 0.027571 -0.076058 0.225238 -0.008872 24 H 0.000000 -0.003600 -0.016731 0.215407 0.026997 0.060659 25 H -0.000007 0.026997 0.215407 -0.016731 -0.003600 -0.003698 26 O 0.008372 0.225238 -0.076058 0.027571 0.015901 0.007762 27 H -0.000380 -0.008360 0.025010 -0.024303 -0.000544 0.001468 28 H 0.000093 0.001236 0.001196 0.000319 -0.000300 -0.000007 29 H -0.000334 -0.000220 0.000394 -0.000021 0.000010 -0.000000 30 H -0.005478 0.006769 0.000815 -0.000076 0.000013 0.000001 13 14 15 16 17 18 1 C -0.001083 -0.000092 0.000009 0.000347 0.002280 0.000001 2 C 0.000116 0.000009 -0.000001 -0.000084 -0.000708 0.000002 3 C -0.000605 0.000347 -0.000084 0.000680 0.002770 -0.000053 4 C 0.001896 0.002280 -0.000708 0.002770 -0.004120 -0.000506 5 C -0.019105 -0.008806 0.000269 0.000985 -0.002489 0.001468 6 C -0.009429 -0.001083 0.000116 -0.000605 0.001896 0.000113 7 H -0.000006 0.000000 -0.000000 0.000005 0.000026 -0.000000 8 C -0.166950 -0.035096 -0.006561 0.003087 0.034482 -0.000544 9 C -0.861562 -0.037676 -0.046389 -0.066399 0.115727 -0.024303 10 C -0.274313 -0.333543 -0.044144 -0.235785 0.566904 0.025010 11 C -0.467921 -0.167037 -0.113084 0.604878 0.627310 -0.008360 12 C 0.957301 0.018043 -0.402574 -0.361502 -0.891659 -0.065042 13 C 7.374311 0.170640 0.136014 -0.567509 -1.123628 0.026828 14 C 0.170640 5.993690 0.475122 0.224044 -0.369103 -0.007931 15 C 0.136014 0.475122 5.187737 0.274644 0.234751 0.026040 16 C -0.567509 0.224044 0.274644 7.887942 -1.506899 -0.135505 17 C -1.123628 -0.369103 0.234751 -1.506899 8.729466 0.487584 18 H 0.026828 -0.007931 0.026040 -0.135505 0.487584 0.581600 19 H 0.000131 0.016650 -0.065238 0.403746 -0.043762 -0.005484 20 H 0.016974 -0.066420 0.428356 -0.056452 0.013699 -0.000422 21 H -0.031026 0.409109 -0.072639 0.016314 -0.005071 0.000113 22 H 0.421555 -0.097958 0.023925 -0.007959 0.028035 -0.000380 23 O 0.135186 0.011958 0.007707 -0.060451 -0.153733 0.000051 24 H 0.015594 0.002060 -0.001048 0.010763 -0.013279 0.001678 25 H 0.004723 -0.000204 0.000096 0.001011 0.003232 -0.000024 26 O -0.000110 -0.000171 0.000122 0.001009 0.001396 -0.000196 27 H 0.000113 0.000001 0.000002 -0.000053 -0.000506 -0.000000 28 H -0.000003 -0.000000 -0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 0.000000 -0.000171 -0.000204 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000122 0.000096 3 C 0.000000 0.000000 -0.000000 0.000005 0.001009 0.001011 4 C 0.000001 0.000000 -0.000001 0.000026 0.001396 0.003232 5 C -0.000007 -0.000000 0.000001 0.000018 0.007762 -0.003698 6 C -0.000003 0.000000 0.000000 -0.000006 -0.000110 0.004723 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000300 0.000010 0.000013 0.000260 0.015901 -0.003600 9 C 0.000319 -0.000021 -0.000076 -0.003869 0.027571 -0.016731 10 C 0.001196 0.000394 0.000815 0.022756 -0.076058 0.215407 11 C 0.001236 -0.000220 0.006769 0.007039 0.225238 0.026997 12 C 0.024691 0.000762 0.013173 -0.054416 -0.008872 0.060659 13 C 0.000131 0.016974 -0.031026 0.421555 0.135186 0.015594 14 C 0.016650 -0.066420 0.409109 -0.097958 0.011958 0.002060 15 C -0.065238 0.428356 -0.072639 0.023925 0.007707 -0.001048 16 C 0.403746 -0.056452 0.016314 -0.007959 -0.060451 0.010763 17 C -0.043762 0.013699 -0.005071 0.028035 -0.153733 -0.013279 18 H -0.005484 -0.000422 0.000113 -0.000380 0.000051 0.001678 19 H 0.581882 -0.005602 -0.000381 0.000093 0.000019 -0.000032 20 H -0.005602 0.582558 -0.005625 -0.000334 0.000006 -0.000000 21 H -0.000381 -0.005625 0.582421 -0.005478 0.000175 -0.000001 22 H 0.000093 -0.000334 -0.005478 0.533900 0.008372 -0.000007 23 O 0.000019 0.000006 0.000175 0.008372 8.316653 0.004538 24 H -0.000032 -0.000000 -0.000001 -0.000007 0.004538 0.545644 25 H 0.000000 -0.000000 -0.000000 0.000000 0.007262 0.009132 26 O -0.000000 0.000000 -0.000000 0.000000 -0.000216 0.007262 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000196 -0.000024 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.002060 0.011958 -0.007931 0.016650 -0.066420 0.409109 2 C -0.001048 0.007707 0.026040 -0.065238 0.428356 -0.072639 3 C 0.010763 -0.060451 -0.135505 0.403746 -0.056452 0.016314 4 C -0.013279 -0.153733 0.487584 -0.043762 0.013699 -0.005071 5 C 0.060659 -0.008872 -0.065042 0.024691 0.000762 0.013173 6 C 0.015594 0.135186 0.026828 0.000131 0.016974 -0.031026 7 H -0.000007 0.008372 -0.000380 0.000093 -0.000334 -0.005478 8 C 0.026997 0.225238 -0.008360 0.001236 -0.000220 0.006769 9 C 0.215407 -0.076058 0.025010 0.001196 0.000394 0.000815 10 C -0.016731 0.027571 -0.024303 0.000319 -0.000021 -0.000076 11 C -0.003600 0.015901 -0.000544 -0.000300 0.000010 0.000013 12 C -0.003698 0.007762 0.001468 -0.000007 -0.000000 0.000001 13 C 0.004723 -0.000110 0.000113 -0.000003 0.000000 0.000000 14 C -0.000204 -0.000171 0.000001 -0.000000 0.000000 0.000000 15 C 0.000096 0.000122 0.000002 -0.000000 -0.000000 0.000000 16 C 0.001011 0.001009 -0.000053 0.000000 0.000000 -0.000000 17 C 0.003232 0.001396 -0.000506 0.000001 0.000000 -0.000001 18 H -0.000024 -0.000196 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 O 0.007262 -0.000216 -0.000196 -0.000000 0.000000 -0.000000 24 H 0.009132 0.007262 -0.000024 0.000000 -0.000000 -0.000000 25 H 0.545644 0.004538 0.001678 -0.000032 -0.000000 -0.000001 26 O 0.004538 8.316653 0.000051 0.000019 0.000006 0.000175 27 H 0.001678 0.000051 0.581600 -0.005484 -0.000422 0.000113 28 H -0.000032 0.000019 -0.005484 0.581882 -0.005602 -0.000381 29 H -0.000000 0.000006 -0.000422 -0.005602 0.582558 -0.005625 30 H -0.000001 0.000175 0.000113 -0.000381 -0.005625 0.582421 Mulliken charges: 1 1 C -0.198833 2 C -0.042441 3 C -0.433021 4 C -0.734601 5 C 0.927481 6 C 0.261868 7 H 0.124426 8 C -0.047116 9 C 0.110689 10 C 0.110689 11 C -0.047116 12 C 0.927481 13 C 0.261868 14 C -0.198833 15 C -0.042441 16 C -0.433021 17 C -0.734601 18 H 0.098262 19 H 0.090845 20 H 0.092338 21 H 0.091394 22 H 0.124426 23 O -0.471117 24 H 0.129827 25 H 0.129827 26 O -0.471117 27 H 0.098262 28 H 0.090845 29 H 0.092338 30 H 0.091394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107439 2 C 0.049897 3 C -0.342177 4 C -0.636339 5 C 0.927481 6 C 0.386294 8 C -0.047116 9 C 0.240516 10 C 0.240516 11 C -0.047116 12 C 0.927481 13 C 0.386294 14 C -0.107439 15 C 0.049897 16 C -0.342177 17 C -0.636339 23 O -0.471117 26 O -0.471117 Electronic spatial extent (au): = 7589.5581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.3003 YY= -109.9556 ZZ= -100.5907 XY= 1.5853 XZ= -15.2273 YZ= 1.3450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3152 YY= -14.3400 ZZ= -4.9751 XY= 1.5853 XZ= -15.2273 YZ= 1.3450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7627.9473 YYYY= -131.9246 ZZZZ= -1298.0471 XXXY= 57.5508 XXXZ= 703.0449 YYYX= 33.6620 YYYZ= 3.0655 ZZZX= 789.3694 ZZZY= 12.3879 XXYY= -1702.4511 XXZZ= -1563.2924 YYZZ= -279.6104 XXYZ= 11.4411 YYXZ= 364.8032 ZZXY= 12.6262 N-N= 1.093497197628D+03 E-N=-3.974045031562D+03 KE= 7.644546308705D+02 Symmetry AG KE= 3.827467078066D+02 Symmetry AU KE= 3.817079230639D+02 B after Tr= 0.000303 -0.054776 0.003933 Rot= 0.999957 0.008687 -0.000192 -0.003344 Ang= 1.07 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,17,D19,0 O,11,B22,10,A21,9,D20,0 H,10,B23,9,A22,8,D21,0 H,9,B24,8,A23,5,D22,0 O,8,B25,5,A24,6,D23,0 H,4,B26,5,A25,6,D24,0 H,3,B27,4,A26,5,D25,0 H,2,B28,1,A27,6,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.39422072 B2=1.39008593 B3=1.39038058 B4=1.39954504 B5=1.38536068 B6=1.08216349 B7=1.49547153 B8=1.49348118 B9=1.33461337 B10=1.49348118 B11=1.49547153 B12=1.40095578 B13=1.38536068 B14=1.39422072 B15=1.39008593 B16=1.39038058 B17=1.08145128 B18=1.08321468 B19=1.08364204 B20=1.08340581 B21=1.08216349 B22=1.22083077 B23=1.08182924 B24=1.08182924 B25=1.22083077 B26=1.08145128 B27=1.08321468 B28=1.08364204 B29=1.08340581 A1=119.94491034 A2=120.08861012 A3=120.41708423 A4=120.02992506 A5=121.10616892 A6=117.85634676 A7=119.06022001 A8=121.09275116 A9=121.09275116 A10=119.06022001 A11=117.85634676 A12=120.58174288 A13=120.02992506 A14=119.94491034 A15=120.08861012 A16=118.79304897 A17=120.14926216 A18=120.05267966 A19=119.94529653 A20=118.31208736 A21=120.3052002 A22=118.48863282 A23=120.41622668 A24=120.63332334 A25=120.78403229 A26=119.76211952 A27=120.05267966 A28=120.02472319 D1=-0.38280938 D2=0.44500954 D3=-0.07777163 D4=-179.5314662 D5=-179.47163702 D6=-171.12799536 D7=-172.87818793 D8=180. D9=172.87818793 D10=171.12799536 D11=179.47163702 D12=-0.4792271 D13=0.07777163 D14=0.38280938 D15=-179.57322145 D16=-179.65020555 D17=-179.87701115 D18=179.60622889 D19=-179.59556596 D20=-7.52697916 D21=0.56010338 D22=7.69265935 D23=8.46547012 D24=-179.15843049 D25=-179.58787708 D26=179.87701115 D27=-179.99224726 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\22-D ec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci\\0,1\C,0.0053634502,-0.0391394664, 0.0006680002\C,0.0107507221,-0.0112674028,1.3945996884\C,1.2174373024, 0.0373126676,2.0829937353\C,2.4189721465,0.050104755,1.3834878063\C,2. 4245666231,0.0236794739,-0.0157965531\C,1.201522089,-0.0168115444,-0.6 978519974\H,1.2174444152,-0.0302552679,-1.7798148294\C,3.6781681328,0. 0582321423,-0.8304894126\C,4.9946174052,-0.0998343362,-0.1431304467\C, 6.1418427177,0.064269641,-0.8050494878\C,7.4582919902,-0.0937968375,-0 .1176905219\C,8.7118934998,-0.0592441691,-0.9323833813\C,9.934938034,- 0.0187531508,-0.2503279371\C,11.1310966727,0.0035747711,-0.9488479347\ C,11.1257094009,-0.0242972925,-2.3427796229\C,9.9190228206,-0.07287736 29,-3.0311736698\C,8.7174879765,-0.0856694503,-2.3316677408\H,7.791273 2859,-0.1307428047,-2.8881132561\H,9.911132148,-0.100358119,-4.1140109 589\H,12.061197808,-0.0088582705,-2.8894999804\H,12.0708193968,0.04131 46801,-0.41101428\H,9.9190157078,-0.0053094274,0.8316348949\O,7.507205 4366,-0.2414587089,1.0931898285\H,6.0995520787,0.3247735482,-1.8541937 633\H,5.0369080442,-0.3603382435,0.9060138289\O,3.6292546863,0.2058940 137,-2.041369763\H,3.345186837,0.0951781095,1.9399333216\H,1.225327975 ,0.0647934237,3.1658310244\H,-0.9247376851,-0.0267064247,1.9413200459\ H,-0.9343592738,-0.0768793753,-0.5371656545\\Version=ES64L-G16RevC.01\ State=1-AG\HF=-767.5835702\RMSD=8.024e-09\RMSF=1.888e-06\Dipole=0.,0., 0.\Quadrupole=14.3603594,-10.6614683,-3.6988911,1.1785948,-11.3210974, 0.9999584\PG=CI [X(C16H12O2)]\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 3 hours 4 minutes 53.1 seconds. Elapsed time: 0 days 3 hours 5 minutes 19.7 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 22 13:49:45 2024. 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-1704971/198941/Gau-1546535.chk" ------------------------------------------- C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0053634502,-0.0391394664,0.0006680002 C,0,0.0107507221,-0.0112674028,1.3945996884 C,0,1.2174373024,0.0373126676,2.0829937353 C,0,2.4189721465,0.050104755,1.3834878063 C,0,2.4245666231,0.0236794739,-0.0157965531 C,0,1.201522089,-0.0168115444,-0.6978519974 H,0,1.2174444152,-0.0302552679,-1.7798148294 C,0,3.6781681328,0.0582321423,-0.8304894126 C,0,4.9946174052,-0.0998343362,-0.1431304467 C,0,6.1418427177,0.064269641,-0.8050494878 C,0,7.4582919902,-0.0937968375,-0.1176905219 C,0,8.7118934998,-0.0592441691,-0.9323833813 C,0,9.934938034,-0.0187531508,-0.2503279371 C,0,11.1310966727,0.0035747711,-0.9488479347 C,0,11.1257094009,-0.0242972925,-2.3427796229 C,0,9.9190228206,-0.0728773629,-3.0311736698 C,0,8.7174879765,-0.0856694503,-2.3316677408 H,0,7.7912732859,-0.1307428047,-2.8881132561 H,0,9.911132148,-0.100358119,-4.1140109589 H,0,12.061197808,-0.0088582705,-2.8894999804 H,0,12.0708193968,0.0413146801,-0.41101428 H,0,9.9190157078,-0.0053094274,0.8316348949 O,0,7.5072054366,-0.2414587089,1.0931898285 H,0,6.0995520787,0.3247735482,-1.8541937633 H,0,5.0369080442,-0.3603382435,0.9060138289 O,0,3.6292546863,0.2058940137,-2.041369763 H,0,3.345186837,0.0951781095,1.9399333216 H,0,1.225327975,0.0647934237,3.1658310244 H,0,-0.9247376851,-0.0267064247,1.9413200459 H,0,-0.9343592738,-0.0768793753,-0.5371656545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3854 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3901 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3904 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3995 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.0815 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.401 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4955 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4935 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.2208 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3346 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.4935 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4955 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.2208 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.401 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.3995 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3854 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0822 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3942 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3901 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3904 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0299 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.0247 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.9453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9449 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 120.0527 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 120.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0886 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 120.1493 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.7621 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4171 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 118.793 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 120.784 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.9349 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.2016 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.8563 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5817 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1062 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.3121 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.0602 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 120.6333 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 120.3052 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.0928 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 120.4162 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 118.4886 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 121.0928 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 118.4886 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 120.4162 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.0602 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 120.3052 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 120.6333 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 117.8563 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 123.2016 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 118.9349 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.5817 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 118.3121 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 121.1062 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.0299 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.9453 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 120.0247 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.9449 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.0527 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.0024 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0886 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1493 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.7621 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 120.4171 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 120.784 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 118.793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) 179.877 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -179.9922 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) -0.0375 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4792 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.5315 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) -179.6062 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) 0.3831 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3828 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 179.6502 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) 179.6624 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) -0.3046 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.445 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) 179.5732 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) -179.5879 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) -0.4597 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0477 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 178.9557 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) -179.1584 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) -0.155 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.4148 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.5956 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.4716 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.5388 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 9.8585 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) -170.548 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -171.128 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) 8.4655 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) -172.8782 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) 7.6927 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) 7.527 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) -171.9022 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) 0.5601 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) -0.5601 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 172.8782 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) -7.527 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) -7.6927 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) 171.9022 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 171.128 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) -9.8585 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) -8.4655 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) 170.548 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) 179.4716 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) -0.5388 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) 0.4148 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) -179.5956 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) -178.9557 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) 0.155 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) 0.0477 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) 179.1584 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -0.4792 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) 179.6062 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) 179.5315 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) -0.3831 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 0.0778 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) -179.877 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) 179.9922 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) 0.0375 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.3828 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) -179.6502 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) -179.6624 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 0.3046 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) -0.445 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) -179.5732 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) 179.5879 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) 0.4597 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 0.005363 -0.039139 0.000668 2 6 0 0.010751 -0.011267 1.394600 3 6 0 1.217437 0.037313 2.082994 4 6 0 2.418972 0.050105 1.383488 5 6 0 2.424567 0.023679 -0.015797 6 6 0 1.201522 -0.016812 -0.697852 7 1 0 1.217444 -0.030255 -1.779815 8 6 0 3.678168 0.058232 -0.830489 9 6 0 4.994617 -0.099834 -0.143130 10 6 0 6.141843 0.064270 -0.805049 11 6 0 7.458292 -0.093797 -0.117691 12 6 0 8.711893 -0.059244 -0.932383 13 6 0 9.934938 -0.018753 -0.250328 14 6 0 11.131097 0.003575 -0.948848 15 6 0 11.125709 -0.024297 -2.342780 16 6 0 9.919023 -0.072877 -3.031174 17 6 0 8.717488 -0.085669 -2.331668 18 1 0 7.791273 -0.130743 -2.888113 19 1 0 9.911132 -0.100358 -4.114011 20 1 0 12.061198 -0.008858 -2.889500 21 1 0 12.070819 0.041315 -0.411014 22 1 0 9.919016 -0.005309 0.831635 23 8 0 7.507205 -0.241459 1.093190 24 1 0 6.099552 0.324774 -1.854194 25 1 0 5.036908 -0.360338 0.906014 26 8 0 3.629255 0.205894 -2.041370 27 1 0 3.345187 0.095178 1.939933 28 1 0 1.225328 0.064793 3.165831 29 1 0 -0.924738 -0.026706 1.941320 30 1 0 -0.934359 -0.076879 -0.537166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394221 0.000000 3 C 2.410612 1.390086 0.000000 4 C 2.783103 2.409029 1.390381 0.000000 5 C 2.420075 2.795880 2.421212 1.399545 0.000000 6 C 1.385361 2.407555 2.781418 2.412185 1.400956 7 H 2.153912 3.396083 3.863399 3.384761 2.138180 8 C 3.766935 4.290198 3.813662 2.547025 1.495472 9 C 4.991695 5.216453 4.386517 2.997831 2.576166 10 C 6.190012 6.514173 5.708878 4.318525 3.800356 11 C 7.454069 7.599981 6.618797 5.260132 5.036127 12 C 8.756406 9.007055 8.078904 6.706420 6.354328 13 C 9.932767 10.059589 9.024542 7.691803 7.514152 14 C 11.166259 11.364597 10.366959 9.019039 8.756406 15 C 11.364597 11.726486 10.851964 9.470896 9.007055 16 C 10.366959 10.851964 10.093782 8.703742 8.078904 17 C 9.019039 9.470896 8.703742 7.313831 6.706420 18 H 8.305049 8.882141 8.243511 6.865923 6.088973 19 H 10.726536 11.330061 10.677179 9.293955 8.535772 20 H 12.397465 12.789323 11.929584 10.546773 10.056038 21 H 12.072745 12.194600 11.136247 9.817254 9.654362 22 H 9.948475 9.924247 8.791199 7.520523 7.542264 23 O 7.583678 7.506042 6.373273 5.104841 5.208970 24 H 6.380602 6.909492 6.278465 4.909653 4.120180 25 H 5.122427 5.061899 4.016437 2.692589 2.796700 26 O 4.166839 4.994659 4.780759 3.635753 2.363773 27 H 3.864351 3.380412 2.133338 1.081451 2.162760 28 H 3.393725 2.149010 1.083215 2.145169 3.400385 29 H 2.152063 1.083642 2.147809 3.390792 3.879521 30 H 1.083406 2.151570 3.392419 3.866506 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.082163 0.000000 8 C 2.481330 2.638979 0.000000 9 C 3.834342 4.117112 1.493481 0.000000 10 C 4.942149 5.020837 2.463813 1.334613 0.000000 11 C 6.284082 6.458705 3.849744 2.463813 1.493481 12 C 7.514152 7.542264 5.036127 3.800356 2.576166 13 C 8.744875 8.850659 6.284082 4.942149 3.834342 14 C 9.932767 9.948475 7.454069 6.190012 4.991695 15 C 10.059589 9.924247 7.599981 6.514173 5.216453 16 C 9.024542 8.791199 6.618797 5.708878 4.386517 17 C 7.691803 7.520523 5.260132 4.318525 2.997831 18 H 6.945145 6.667357 4.602951 3.918823 2.664171 19 H 9.355984 9.001866 7.046737 6.319811 5.018353 20 H 11.078625 10.900406 8.632451 7.582043 6.276069 21 H 10.873237 10.939583 8.403145 7.082677 5.942100 22 H 8.850659 9.085023 6.458705 5.020837 4.117112 23 O 6.558959 6.918082 4.295566 2.803862 2.358177 24 H 5.044255 4.895565 2.642369 2.080603 1.081829 25 H 4.171400 4.680912 2.244286 1.081829 2.080603 26 O 2.783617 2.437418 1.220831 2.358177 2.803862 27 H 3.400846 4.287137 2.790606 2.664171 3.918823 28 H 3.864618 4.946565 4.689035 5.018353 6.319811 29 H 3.389146 4.293693 5.373722 6.276069 7.582043 30 H 2.142759 2.485279 4.623819 5.942100 7.082677 11 12 13 14 15 11 C 0.000000 12 C 1.495472 0.000000 13 C 2.481330 1.400956 0.000000 14 C 3.766935 2.420075 1.385361 0.000000 15 C 4.290198 2.795880 2.407555 1.394221 0.000000 16 C 3.813662 2.421212 2.781418 2.410612 1.390086 17 C 2.547025 1.399545 2.412185 2.783103 2.409029 18 H 2.790606 2.162760 3.400846 3.864351 3.380412 19 H 4.689035 3.400385 3.864618 3.393725 2.149010 20 H 5.373722 3.879521 3.389146 2.152063 1.083642 21 H 4.623819 3.400635 2.142759 1.083406 2.151570 22 H 2.638979 2.138180 1.082163 2.153912 3.396083 23 O 1.220831 2.363773 2.783617 4.166839 4.994659 24 H 2.244286 2.796700 4.171400 5.122427 5.061899 25 H 2.642369 4.120180 5.044255 6.380602 6.909492 26 O 4.295566 5.208970 6.558959 7.583678 7.506042 27 H 4.602951 6.088973 6.945145 8.305049 8.882141 28 H 7.046737 8.535772 9.355984 10.726536 11.330061 29 H 8.632451 10.056038 11.078625 12.397465 12.789323 30 H 8.403145 9.654362 10.873237 12.072745 12.194600 16 17 18 19 20 16 C 0.000000 17 C 1.390381 0.000000 18 H 2.133338 1.081451 0.000000 19 H 1.083215 2.145169 2.448990 0.000000 20 H 2.147809 3.390792 4.271664 2.476001 0.000000 21 H 3.392419 3.866506 4.947741 4.289115 2.479012 22 H 3.863399 3.384761 4.287137 4.946565 4.293693 23 O 4.780759 3.635753 3.992960 5.737047 6.054318 24 H 4.016437 2.692589 2.034307 4.451478 6.060065 25 H 6.278465 4.909653 4.694107 7.001878 7.991878 26 O 6.373273 5.104841 4.260598 6.622055 8.477211 27 H 8.243511 6.865923 6.567249 8.933091 9.965094 28 H 10.677179 9.293955 8.933091 11.334309 12.413240 29 H 11.929584 10.546773 9.965094 12.413240 13.855384 30 H 11.136247 9.817254 9.036953 11.420116 13.206915 21 22 23 24 25 21 H 0.000000 22 H 2.485279 0.000000 23 O 4.813436 2.437418 0.000000 24 H 6.149728 4.680912 3.314993 0.000000 25 H 7.167412 4.895565 2.480229 3.036007 0.000000 26 O 8.599137 6.918082 5.006405 2.480229 3.314993 27 H 9.036953 6.667357 4.260598 4.694107 2.034307 28 H 11.420116 9.001866 6.622055 7.001878 4.451478 29 H 13.206915 10.900406 8.477211 7.991878 6.060065 30 H 13.006328 10.939583 8.599137 7.167412 6.149728 26 27 28 29 30 26 O 0.000000 27 H 3.992960 0.000000 28 H 5.737047 2.448990 0.000000 29 H 6.054318 4.271664 2.476001 0.000000 30 H 4.813436 4.947741 4.289115 2.479012 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562867 -0.021357 0.474758 2 6 0 -5.557479 0.006515 1.868690 3 6 0 -4.350793 0.055095 2.557084 4 6 0 -3.149258 0.067887 1.857578 5 6 0 -3.143663 0.041462 0.458293 6 6 0 -4.366708 0.000971 -0.223762 7 1 0 -4.350786 -0.012473 -1.305725 8 6 0 -1.890062 0.076014 -0.356399 9 6 0 -0.573613 -0.082052 0.330960 10 6 0 0.573613 0.082052 -0.330960 11 6 0 1.890062 -0.076014 0.356399 12 6 0 3.143663 -0.041462 -0.458293 13 6 0 4.366708 -0.000971 0.223762 14 6 0 5.562867 0.021357 -0.474758 15 6 0 5.557479 -0.006515 -1.868690 16 6 0 4.350793 -0.055095 -2.557084 17 6 0 3.149258 -0.067887 -1.857578 18 1 0 2.223043 -0.112960 -2.414023 19 1 0 4.342902 -0.082576 -3.639921 20 1 0 6.492968 0.008924 -2.415410 21 1 0 6.502589 0.059097 0.063076 22 1 0 4.350786 0.012473 1.305725 23 8 0 1.938975 -0.223676 1.567280 24 1 0 0.531322 0.342556 -1.380104 25 1 0 -0.531322 -0.342556 1.380104 26 8 0 -1.938975 0.223676 -1.567280 27 1 0 -2.223043 0.112960 2.414023 28 1 0 -4.342902 0.082576 3.639921 29 1 0 -6.492968 -0.008924 2.415410 30 1 0 -6.502589 -0.059097 -0.063076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5624087 0.1444093 0.1323164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4971976277 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.06D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.00D-07 NBFU= 278 278 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198941/Gau-1546535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.583570245 A.U. after 2 cycles NFock= 2 Conv=0.26D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 556 NBasis= 558 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 556 NOA= 62 NOB= 62 NVA= 494 NVB= 494 **** Warning!!: The largest alpha MO coefficient is 0.16722618D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 6.38D-14 2.08D-09 XBig12= 3.92D+02 9.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.38D-14 2.08D-09 XBig12= 1.09D+02 2.23D+00. 48 vectors produced by pass 2 Test12= 6.38D-14 2.08D-09 XBig12= 5.00D+00 1.94D-01. 48 vectors produced by pass 3 Test12= 6.38D-14 2.08D-09 XBig12= 1.00D-01 2.22D-02. 48 vectors produced by pass 4 Test12= 6.38D-14 2.08D-09 XBig12= 8.10D-04 2.63D-03. 48 vectors produced by pass 5 Test12= 6.38D-14 2.08D-09 XBig12= 5.48D-06 1.53D-04. 44 vectors produced by pass 6 Test12= 6.38D-14 2.08D-09 XBig12= 1.96D-08 9.75D-06. 8 vectors produced by pass 7 Test12= 6.38D-14 2.08D-09 XBig12= 5.34D-11 7.43D-07. 3 vectors produced by pass 8 Test12= 6.38D-14 2.08D-09 XBig12= 1.30D-13 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 343 with 48 vectors. Isotropic polarizability for W= 0.000000 210.95 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.11903 -19.11903 -10.27290 -10.27290 -10.20002 Alpha occ. eigenvalues -- -10.19914 -10.19790 -10.19790 -10.19664 -10.19664 Alpha occ. eigenvalues -- -10.19484 -10.19484 -10.19096 -10.19096 -10.18995 Alpha occ. eigenvalues -- -10.18995 -10.18914 -10.18914 -1.05380 -1.05221 Alpha occ. eigenvalues -- -0.87876 -0.87870 -0.81686 -0.78378 -0.77490 Alpha occ. eigenvalues -- -0.76758 -0.76689 -0.69396 -0.65308 -0.63171 Alpha occ. eigenvalues -- -0.62533 -0.61034 -0.57474 -0.55162 -0.54213 Alpha occ. eigenvalues -- -0.52497 -0.49939 -0.48671 -0.47349 -0.46762 Alpha occ. eigenvalues -- -0.46014 -0.45478 -0.44257 -0.44226 -0.43725 Alpha occ. eigenvalues -- -0.43490 -0.43061 -0.41806 -0.39647 -0.38080 Alpha occ. eigenvalues -- -0.37753 -0.37683 -0.37563 -0.36236 -0.35947 Alpha occ. eigenvalues -- -0.29531 -0.27695 -0.27593 -0.27438 -0.27434 Alpha occ. eigenvalues -- -0.27085 -0.26922 Alpha virt. eigenvalues -- -0.11437 -0.06633 -0.03387 -0.02957 -0.02170 Alpha virt. eigenvalues -- -0.00203 0.00038 0.01702 0.01813 0.02326 Alpha virt. eigenvalues -- 0.03127 0.03287 0.04038 0.04130 0.04146 Alpha virt. eigenvalues -- 0.05143 0.05187 0.05488 0.06040 0.06520 Alpha virt. eigenvalues -- 0.07055 0.07176 0.07958 0.08336 0.08356 Alpha virt. eigenvalues -- 0.08664 0.09712 0.10900 0.10902 0.11119 Alpha virt. eigenvalues -- 0.11544 0.12522 0.12983 0.13151 0.13392 Alpha virt. eigenvalues -- 0.13487 0.14271 0.14298 0.14479 0.14729 Alpha virt. eigenvalues -- 0.14833 0.15007 0.15362 0.15542 0.16059 Alpha virt. eigenvalues -- 0.16550 0.17170 0.17649 0.17926 0.18498 Alpha virt. eigenvalues -- 0.18529 0.18551 0.19013 0.19311 0.19524 Alpha virt. eigenvalues -- 0.20122 0.20133 0.21057 0.21179 0.21351 Alpha virt. eigenvalues -- 0.21465 0.21698 0.22095 0.22338 0.22530 Alpha virt. eigenvalues -- 0.22742 0.23603 0.23654 0.24107 0.24432 Alpha virt. eigenvalues -- 0.24802 0.24886 0.25689 0.26112 0.26481 Alpha virt. eigenvalues -- 0.26592 0.27469 0.27647 0.28110 0.28941 Alpha virt. eigenvalues -- 0.29218 0.29489 0.30061 0.30478 0.31118 Alpha virt. eigenvalues -- 0.31394 0.31780 0.31882 0.32293 0.33570 Alpha virt. eigenvalues -- 0.34061 0.34646 0.35015 0.35367 0.36430 Alpha virt. eigenvalues -- 0.36529 0.37085 0.37965 0.38378 0.39320 Alpha virt. eigenvalues -- 0.41579 0.42426 0.44508 0.44607 0.45490 Alpha virt. eigenvalues -- 0.46779 0.46986 0.48027 0.48307 0.49399 Alpha virt. eigenvalues -- 0.49420 0.50090 0.50120 0.50668 0.51106 Alpha virt. eigenvalues -- 0.51494 0.52041 0.52154 0.52404 0.52956 Alpha virt. eigenvalues -- 0.53357 0.54015 0.54169 0.54516 0.55541 Alpha virt. eigenvalues -- 0.55890 0.56222 0.57104 0.57614 0.58677 Alpha virt. eigenvalues -- 0.58708 0.59326 0.59475 0.60402 0.60743 Alpha virt. eigenvalues -- 0.61651 0.62294 0.62648 0.63254 0.63513 Alpha virt. eigenvalues -- 0.63823 0.63986 0.64106 0.64761 0.65069 Alpha virt. eigenvalues -- 0.66369 0.66879 0.67751 0.67926 0.68424 Alpha virt. eigenvalues -- 0.69872 0.69952 0.70561 0.70677 0.71118 Alpha virt. eigenvalues -- 0.71788 0.72233 0.72479 0.73817 0.74025 Alpha virt. eigenvalues -- 0.74378 0.75270 0.75894 0.76857 0.77070 Alpha virt. eigenvalues -- 0.77861 0.77968 0.79102 0.79266 0.79670 Alpha virt. eigenvalues -- 0.80335 0.81037 0.81868 0.81947 0.82119 Alpha virt. eigenvalues -- 0.82394 0.82596 0.83225 0.84094 0.84183 Alpha virt. eigenvalues -- 0.85179 0.85525 0.86067 0.86647 0.87181 Alpha virt. eigenvalues -- 0.87879 0.89156 0.89470 0.90123 0.91750 Alpha virt. eigenvalues -- 0.92376 0.94686 0.95723 0.98893 1.00176 Alpha virt. eigenvalues -- 1.00827 1.01974 1.02943 1.03279 1.04281 Alpha virt. eigenvalues -- 1.06171 1.06545 1.08951 1.09244 1.09571 Alpha virt. eigenvalues -- 1.10608 1.12090 1.13840 1.14914 1.15131 Alpha virt. eigenvalues -- 1.16539 1.16591 1.16886 1.17109 1.18371 Alpha virt. eigenvalues -- 1.19135 1.19856 1.20330 1.20498 1.21215 Alpha virt. eigenvalues -- 1.22690 1.22912 1.23551 1.24956 1.25961 Alpha virt. eigenvalues -- 1.28198 1.28436 1.30033 1.31065 1.31329 Alpha virt. eigenvalues -- 1.31525 1.32063 1.32486 1.32541 1.32854 Alpha virt. eigenvalues -- 1.33725 1.33843 1.34976 1.35338 1.36557 Alpha virt. eigenvalues -- 1.37713 1.37888 1.39818 1.44365 1.47143 Alpha virt. eigenvalues -- 1.47314 1.47864 1.48418 1.49828 1.50429 Alpha virt. eigenvalues -- 1.50806 1.53236 1.54363 1.54975 1.56331 Alpha virt. eigenvalues -- 1.56508 1.59038 1.60509 1.60530 1.61065 Alpha virt. eigenvalues -- 1.62331 1.63624 1.64760 1.64914 1.66634 Alpha virt. eigenvalues -- 1.68649 1.71240 1.71400 1.73538 1.73785 Alpha virt. eigenvalues -- 1.74822 1.76156 1.76291 1.77314 1.77355 Alpha virt. eigenvalues -- 1.80458 1.81085 1.83335 1.88397 1.90000 Alpha virt. eigenvalues -- 1.92184 1.92612 1.97189 1.97429 1.98118 Alpha virt. eigenvalues -- 1.98730 2.01812 2.05930 2.09558 2.12708 Alpha virt. eigenvalues -- 2.14076 2.15168 2.19228 2.21322 2.22075 Alpha virt. eigenvalues -- 2.22603 2.30271 2.32362 2.33733 2.33783 Alpha virt. eigenvalues -- 2.34846 2.38855 2.39423 2.50272 2.52656 Alpha virt. eigenvalues -- 2.58203 2.58227 2.59957 2.61679 2.62983 Alpha virt. eigenvalues -- 2.63368 2.64344 2.64418 2.64826 2.65945 Alpha virt. eigenvalues -- 2.65953 2.67400 2.71253 2.72458 2.72960 Alpha virt. eigenvalues -- 2.73540 2.73981 2.74633 2.75600 2.76003 Alpha virt. eigenvalues -- 2.76304 2.76647 2.81551 2.81792 2.82673 Alpha virt. eigenvalues -- 2.82684 2.82876 2.82925 2.84382 2.87445 Alpha virt. eigenvalues -- 2.89251 2.89555 2.90370 2.92167 2.94845 Alpha virt. eigenvalues -- 2.96678 2.96791 2.97365 2.98445 3.01313 Alpha virt. eigenvalues -- 3.06851 3.07790 3.07983 3.10044 3.10154 Alpha virt. eigenvalues -- 3.10630 3.11195 3.12762 3.12902 3.13152 Alpha virt. eigenvalues -- 3.13210 3.16987 3.17266 3.19187 3.20941 Alpha virt. eigenvalues -- 3.22774 3.23551 3.25812 3.27260 3.27791 Alpha virt. eigenvalues -- 3.28441 3.28532 3.28540 3.29234 3.29391 Alpha virt. eigenvalues -- 3.30923 3.31637 3.32927 3.33965 3.36054 Alpha virt. eigenvalues -- 3.37890 3.38637 3.38921 3.40612 3.42311 Alpha virt. eigenvalues -- 3.42780 3.43011 3.44502 3.45106 3.45708 Alpha virt. eigenvalues -- 3.45758 3.47367 3.47907 3.49100 3.50644 Alpha virt. eigenvalues -- 3.51489 3.54084 3.54923 3.55237 3.56222 Alpha virt. eigenvalues -- 3.56713 3.56830 3.57712 3.58357 3.59011 Alpha virt. eigenvalues -- 3.60381 3.60942 3.61760 3.62158 3.62639 Alpha virt. eigenvalues -- 3.62885 3.63280 3.64507 3.66634 3.68405 Alpha virt. eigenvalues -- 3.69205 3.70679 3.73228 3.74764 3.74940 Alpha virt. eigenvalues -- 3.75380 3.75862 3.76283 3.76882 3.79139 Alpha virt. eigenvalues -- 3.80677 3.81686 3.82105 3.86058 3.86220 Alpha virt. eigenvalues -- 3.87984 3.89057 3.89921 3.90287 3.92283 Alpha virt. eigenvalues -- 3.93146 3.93900 3.94154 3.96188 3.97067 Alpha virt. eigenvalues -- 3.97377 4.02379 4.07329 4.07384 4.11416 Alpha virt. eigenvalues -- 4.11861 4.12682 4.13195 4.20111 4.24279 Alpha virt. eigenvalues -- 4.36634 4.41006 4.52810 4.52931 4.57500 Alpha virt. eigenvalues -- 4.59206 4.64173 4.66117 4.80197 4.81593 Alpha virt. eigenvalues -- 4.81618 4.91791 5.07491 5.07570 5.09279 Alpha virt. eigenvalues -- 5.28956 5.29082 5.39154 5.47884 6.06346 Alpha virt. eigenvalues -- 6.08842 6.81220 6.81540 6.88532 6.90124 Alpha virt. eigenvalues -- 7.03727 7.05528 7.25402 7.25703 7.30643 Alpha virt. eigenvalues -- 7.33996 23.64230 23.68196 23.85857 23.94248 Alpha virt. eigenvalues -- 23.94305 23.99622 23.99809 24.03569 24.05953 Alpha virt. eigenvalues -- 24.11108 24.12499 24.12927 24.14578 24.15207 Alpha virt. eigenvalues -- 24.18644 24.25774 50.06259 50.06677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.993690 0.475122 0.224043 -0.369103 0.018043 0.170640 2 C 0.475122 5.187737 0.274644 0.234751 -0.402574 0.136014 3 C 0.224043 0.274644 7.887942 -1.506899 -0.361502 -0.567509 4 C -0.369103 0.234751 -1.506899 8.729466 -0.891659 -1.123628 5 C 0.018043 -0.402574 -0.361502 -0.891659 9.160468 0.957301 6 C 0.170640 0.136014 -0.567509 -1.123628 0.957301 7.374311 7 H -0.097958 0.023925 -0.007959 0.028035 -0.054416 0.421555 8 C -0.167038 -0.113084 0.604878 0.627310 -0.929852 -0.467920 9 C -0.333543 -0.044144 -0.235785 0.566904 -2.490226 -0.274313 10 C -0.037676 -0.046389 -0.066399 0.115727 0.872121 -0.861562 11 C -0.035096 -0.006561 0.003087 0.034482 -0.652200 -0.166950 12 C -0.008806 0.000269 0.000985 -0.002489 -0.154753 -0.019105 13 C -0.001083 0.000116 -0.000605 0.001896 -0.019105 -0.009429 14 C -0.000092 0.000009 0.000347 0.002280 -0.008806 -0.001083 15 C 0.000009 -0.000001 -0.000084 -0.000708 0.000269 0.000116 16 C 0.000347 -0.000084 0.000680 0.002770 0.000985 -0.000605 17 C 0.002280 -0.000708 0.002770 -0.004120 -0.002489 0.001896 18 H 0.000001 0.000002 -0.000053 -0.000506 0.001468 0.000113 19 H -0.000000 -0.000000 0.000000 0.000001 -0.000007 -0.000003 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000000 22 H 0.000000 -0.000000 0.000005 0.000026 0.000018 -0.000006 23 O -0.000171 0.000122 0.001009 0.001396 0.007762 -0.000110 24 H -0.000204 0.000096 0.001011 0.003232 -0.003698 0.004723 25 H 0.002060 -0.001048 0.010763 -0.013279 0.060659 0.015594 26 O 0.011958 0.007707 -0.060451 -0.153733 -0.008872 0.135186 27 H -0.007931 0.026040 -0.135505 0.487584 -0.065042 0.026828 28 H 0.016650 -0.065238 0.403746 -0.043762 0.024691 0.000131 29 H -0.066420 0.428356 -0.056452 0.013699 0.000762 0.016974 30 H 0.409109 -0.072639 0.016314 -0.005071 0.013173 -0.031026 7 8 9 10 11 12 1 C -0.097958 -0.167038 -0.333543 -0.037676 -0.035096 -0.008806 2 C 0.023925 -0.113084 -0.044144 -0.046389 -0.006561 0.000269 3 C -0.007959 0.604878 -0.235785 -0.066399 0.003087 0.000985 4 C 0.028035 0.627310 0.566904 0.115727 0.034482 -0.002489 5 C -0.054416 -0.929852 -2.490226 0.872121 -0.652200 -0.154753 6 C 0.421555 -0.467920 -0.274313 -0.861562 -0.166950 -0.019105 7 H 0.533900 0.007039 0.022756 -0.003869 0.000260 0.000018 8 C 0.007039 9.293174 0.997971 -1.921309 -1.324214 -0.652200 9 C 0.022756 0.997971 13.495923 -4.020400 -1.921309 0.872121 10 C -0.003869 -1.921309 -4.020400 13.495923 0.997971 -2.490226 11 C 0.000260 -1.324214 -1.921309 0.997971 9.293174 -0.929852 12 C 0.000018 -0.652200 0.872121 -2.490226 -0.929852 9.160468 13 C -0.000006 -0.166950 -0.861562 -0.274313 -0.467920 0.957301 14 C 0.000000 -0.035096 -0.037676 -0.333543 -0.167038 0.018043 15 C -0.000000 -0.006561 -0.046389 -0.044144 -0.113084 -0.402574 16 C 0.000005 0.003087 -0.066399 -0.235785 0.604878 -0.361502 17 C 0.000026 0.034482 0.115727 0.566904 0.627310 -0.891659 18 H -0.000000 -0.000544 -0.024303 0.025010 -0.008360 -0.065042 19 H 0.000000 -0.000300 0.000319 0.001196 0.001236 0.024691 20 H -0.000000 0.000010 -0.000021 0.000394 -0.000220 0.000762 21 H -0.000000 0.000013 -0.000076 0.000815 0.006769 0.013173 22 H -0.000000 0.000260 -0.003869 0.022756 0.007039 -0.054416 23 O 0.000000 0.015901 0.027571 -0.076058 0.225238 -0.008872 24 H 0.000000 -0.003600 -0.016731 0.215407 0.026997 0.060659 25 H -0.000007 0.026997 0.215407 -0.016731 -0.003600 -0.003698 26 O 0.008372 0.225238 -0.076058 0.027571 0.015901 0.007762 27 H -0.000380 -0.008360 0.025010 -0.024303 -0.000544 0.001468 28 H 0.000093 0.001236 0.001196 0.000319 -0.000300 -0.000007 29 H -0.000334 -0.000220 0.000394 -0.000021 0.000010 -0.000000 30 H -0.005478 0.006769 0.000815 -0.000076 0.000013 0.000001 13 14 15 16 17 18 1 C -0.001083 -0.000092 0.000009 0.000347 0.002280 0.000001 2 C 0.000116 0.000009 -0.000001 -0.000084 -0.000708 0.000002 3 C -0.000605 0.000347 -0.000084 0.000680 0.002770 -0.000053 4 C 0.001896 0.002280 -0.000708 0.002770 -0.004120 -0.000506 5 C -0.019105 -0.008806 0.000269 0.000985 -0.002489 0.001468 6 C -0.009429 -0.001083 0.000116 -0.000605 0.001896 0.000113 7 H -0.000006 0.000000 -0.000000 0.000005 0.000026 -0.000000 8 C -0.166950 -0.035096 -0.006561 0.003087 0.034482 -0.000544 9 C -0.861562 -0.037676 -0.046389 -0.066399 0.115727 -0.024303 10 C -0.274313 -0.333543 -0.044144 -0.235785 0.566904 0.025010 11 C -0.467920 -0.167038 -0.113084 0.604878 0.627310 -0.008360 12 C 0.957301 0.018043 -0.402574 -0.361502 -0.891659 -0.065042 13 C 7.374311 0.170640 0.136014 -0.567509 -1.123628 0.026828 14 C 0.170640 5.993690 0.475122 0.224043 -0.369103 -0.007931 15 C 0.136014 0.475122 5.187737 0.274644 0.234751 0.026040 16 C -0.567509 0.224043 0.274644 7.887942 -1.506899 -0.135505 17 C -1.123628 -0.369103 0.234751 -1.506899 8.729466 0.487584 18 H 0.026828 -0.007931 0.026040 -0.135505 0.487584 0.581600 19 H 0.000131 0.016650 -0.065238 0.403746 -0.043762 -0.005484 20 H 0.016974 -0.066420 0.428356 -0.056452 0.013699 -0.000422 21 H -0.031026 0.409109 -0.072639 0.016314 -0.005071 0.000113 22 H 0.421555 -0.097958 0.023925 -0.007959 0.028035 -0.000380 23 O 0.135186 0.011958 0.007707 -0.060451 -0.153733 0.000051 24 H 0.015594 0.002060 -0.001048 0.010763 -0.013279 0.001678 25 H 0.004723 -0.000204 0.000096 0.001011 0.003232 -0.000024 26 O -0.000110 -0.000171 0.000122 0.001009 0.001396 -0.000196 27 H 0.000113 0.000001 0.000002 -0.000053 -0.000506 -0.000000 28 H -0.000003 -0.000000 -0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 0.000000 -0.000171 -0.000204 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000122 0.000096 3 C 0.000000 0.000000 -0.000000 0.000005 0.001009 0.001011 4 C 0.000001 0.000000 -0.000001 0.000026 0.001396 0.003232 5 C -0.000007 -0.000000 0.000001 0.000018 0.007762 -0.003698 6 C -0.000003 0.000000 0.000000 -0.000006 -0.000110 0.004723 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000300 0.000010 0.000013 0.000260 0.015901 -0.003600 9 C 0.000319 -0.000021 -0.000076 -0.003869 0.027571 -0.016731 10 C 0.001196 0.000394 0.000815 0.022756 -0.076058 0.215407 11 C 0.001236 -0.000220 0.006769 0.007039 0.225238 0.026997 12 C 0.024691 0.000762 0.013173 -0.054416 -0.008872 0.060659 13 C 0.000131 0.016974 -0.031026 0.421555 0.135186 0.015594 14 C 0.016650 -0.066420 0.409109 -0.097958 0.011958 0.002060 15 C -0.065238 0.428356 -0.072639 0.023925 0.007707 -0.001048 16 C 0.403746 -0.056452 0.016314 -0.007959 -0.060451 0.010763 17 C -0.043762 0.013699 -0.005071 0.028035 -0.153733 -0.013279 18 H -0.005484 -0.000422 0.000113 -0.000380 0.000051 0.001678 19 H 0.581882 -0.005602 -0.000381 0.000093 0.000019 -0.000032 20 H -0.005602 0.582558 -0.005625 -0.000334 0.000006 -0.000000 21 H -0.000381 -0.005625 0.582421 -0.005478 0.000175 -0.000001 22 H 0.000093 -0.000334 -0.005478 0.533900 0.008372 -0.000007 23 O 0.000019 0.000006 0.000175 0.008372 8.316653 0.004538 24 H -0.000032 -0.000000 -0.000001 -0.000007 0.004538 0.545644 25 H 0.000000 -0.000000 -0.000000 0.000000 0.007262 0.009132 26 O -0.000000 0.000000 -0.000000 0.000000 -0.000216 0.007262 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000196 -0.000024 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.002060 0.011958 -0.007931 0.016650 -0.066420 0.409109 2 C -0.001048 0.007707 0.026040 -0.065238 0.428356 -0.072639 3 C 0.010763 -0.060451 -0.135505 0.403746 -0.056452 0.016314 4 C -0.013279 -0.153733 0.487584 -0.043762 0.013699 -0.005071 5 C 0.060659 -0.008872 -0.065042 0.024691 0.000762 0.013173 6 C 0.015594 0.135186 0.026828 0.000131 0.016974 -0.031026 7 H -0.000007 0.008372 -0.000380 0.000093 -0.000334 -0.005478 8 C 0.026997 0.225238 -0.008360 0.001236 -0.000220 0.006769 9 C 0.215407 -0.076058 0.025010 0.001196 0.000394 0.000815 10 C -0.016731 0.027571 -0.024303 0.000319 -0.000021 -0.000076 11 C -0.003600 0.015901 -0.000544 -0.000300 0.000010 0.000013 12 C -0.003698 0.007762 0.001468 -0.000007 -0.000000 0.000001 13 C 0.004723 -0.000110 0.000113 -0.000003 0.000000 0.000000 14 C -0.000204 -0.000171 0.000001 -0.000000 0.000000 0.000000 15 C 0.000096 0.000122 0.000002 -0.000000 -0.000000 0.000000 16 C 0.001011 0.001009 -0.000053 0.000000 0.000000 -0.000000 17 C 0.003232 0.001396 -0.000506 0.000001 0.000000 -0.000001 18 H -0.000024 -0.000196 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 O 0.007262 -0.000216 -0.000196 -0.000000 0.000000 -0.000000 24 H 0.009132 0.007262 -0.000024 0.000000 -0.000000 -0.000000 25 H 0.545644 0.004538 0.001678 -0.000032 -0.000000 -0.000001 26 O 0.004538 8.316653 0.000051 0.000019 0.000006 0.000175 27 H 0.001678 0.000051 0.581600 -0.005484 -0.000422 0.000113 28 H -0.000032 0.000019 -0.005484 0.581882 -0.005602 -0.000381 29 H -0.000000 0.000006 -0.000422 -0.005602 0.582558 -0.005625 30 H -0.000001 0.000175 0.000113 -0.000381 -0.005625 0.582421 Mulliken charges: 1 1 C -0.198833 2 C -0.042441 3 C -0.433021 4 C -0.734601 5 C 0.927481 6 C 0.261868 7 H 0.124426 8 C -0.047116 9 C 0.110689 10 C 0.110689 11 C -0.047116 12 C 0.927481 13 C 0.261868 14 C -0.198833 15 C -0.042441 16 C -0.433021 17 C -0.734601 18 H 0.098262 19 H 0.090845 20 H 0.092338 21 H 0.091394 22 H 0.124426 23 O -0.471117 24 H 0.129827 25 H 0.129827 26 O -0.471117 27 H 0.098262 28 H 0.090845 29 H 0.092338 30 H 0.091394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107439 2 C 0.049897 3 C -0.342177 4 C -0.636339 5 C 0.927481 6 C 0.386294 8 C -0.047116 9 C 0.240516 10 C 0.240516 11 C -0.047116 12 C 0.927481 13 C 0.386294 14 C -0.107439 15 C 0.049897 16 C -0.342177 17 C -0.636339 23 O -0.471117 26 O -0.471117 APT charges: 1 1 C -0.088828 2 C 0.013399 3 C -0.087572 4 C 0.010583 5 C -0.360425 6 C 0.028116 7 H 0.087855 8 C 1.236383 9 C -0.272183 10 C -0.272183 11 C 1.236383 12 C -0.360425 13 C 0.028116 14 C -0.088828 15 C 0.013399 16 C -0.087572 17 C 0.010583 18 H 0.056851 19 H 0.032999 20 H 0.034385 21 H 0.028176 22 H 0.087855 23 O -0.796860 24 H 0.077122 25 H 0.077122 26 O -0.796860 27 H 0.056851 28 H 0.032999 29 H 0.034385 30 H 0.028176 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060653 2 C 0.047784 3 C -0.054573 4 C 0.067433 5 C -0.360425 6 C 0.115971 8 C 1.236383 9 C -0.195061 10 C -0.195061 11 C 1.236383 12 C -0.360425 13 C 0.115971 14 C -0.060653 15 C 0.047784 16 C -0.054573 17 C 0.067433 23 O -0.796860 26 O -0.796860 Electronic spatial extent (au): = 7589.5581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.3003 YY= -109.9556 ZZ= -100.5907 XY= 1.5853 XZ= -15.2273 YZ= 1.3450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3152 YY= -14.3400 ZZ= -4.9751 XY= 1.5853 XZ= -15.2273 YZ= 1.3450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7627.9466 YYYY= -131.9246 ZZZZ= -1298.0471 XXXY= 57.5510 XXXZ= 703.0449 YYYX= 33.6620 YYYZ= 3.0655 ZZZX= 789.3694 ZZZY= 12.3879 XXYY= -1702.4511 XXZZ= -1563.2924 YYZZ= -279.6104 XXYZ= 11.4411 YYXZ= 364.8032 ZZXY= 12.6263 N-N= 1.093497197628D+03 E-N=-3.974045032480D+03 KE= 7.644546311305D+02 Symmetry AG KE= 3.827467079385D+02 Symmetry AU KE= 3.817079231920D+02 Exact polarizability: 324.220 1.716 102.221 -40.807 -1.856 206.413 Approx polarizability: 418.656 4.959 167.157 -35.900 -5.138 372.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1337 -1.8697 -1.3596 -0.0008 -0.0002 0.0014 Low frequencies --- 12.2126 22.0311 32.2626 Diagonal vibrational polarizability: 62.7971426 424.9432314 18.6331722 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 AU AU AG Frequencies -- 12.2126 22.0311 32.2620 Red. masses -- 6.0914 3.9352 5.2192 Frc consts -- 0.0005 0.0011 0.0032 IR Inten -- 2.2345 0.3350 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 -0.01 0.22 -0.01 -0.01 0.18 -0.00 2 6 -0.02 -0.20 -0.03 -0.01 0.08 -0.00 -0.02 0.06 -0.00 3 6 -0.03 -0.23 -0.01 -0.00 -0.11 0.00 -0.02 -0.12 0.01 4 6 -0.02 -0.12 0.01 0.00 -0.15 0.01 -0.01 -0.16 0.01 5 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 6 6 0.01 0.06 -0.02 -0.00 0.17 -0.00 -0.01 0.12 0.00 7 1 0.03 0.17 -0.02 -0.00 0.27 -0.00 -0.00 0.20 0.00 8 6 0.01 0.14 0.02 0.00 -0.06 0.00 -0.00 -0.11 0.01 9 6 0.01 0.14 0.02 0.00 -0.08 0.00 0.01 0.02 0.02 10 6 0.01 0.14 0.02 0.00 -0.08 0.00 -0.01 -0.02 -0.02 11 6 0.01 0.14 0.02 0.00 -0.06 0.00 0.00 0.11 -0.01 12 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 6 0.01 0.06 -0.02 -0.00 0.17 -0.00 0.01 -0.12 -0.00 14 6 0.00 -0.05 -0.04 -0.01 0.22 -0.01 0.01 -0.18 0.00 15 6 -0.02 -0.20 -0.03 -0.01 0.08 -0.00 0.02 -0.06 0.00 16 6 -0.03 -0.23 -0.01 -0.00 -0.11 0.00 0.02 0.12 -0.01 17 6 -0.02 -0.12 0.01 0.00 -0.15 0.01 0.01 0.16 -0.01 18 1 -0.03 -0.15 0.03 0.00 -0.30 0.01 0.01 0.30 -0.03 19 1 -0.04 -0.35 -0.01 -0.00 -0.22 0.00 0.02 0.22 -0.01 20 1 -0.02 -0.29 -0.05 -0.01 0.12 -0.01 0.02 -0.11 0.01 21 1 0.01 -0.03 -0.05 -0.01 0.37 -0.01 0.01 -0.32 0.01 22 1 0.03 0.17 -0.02 -0.00 0.27 -0.00 0.00 -0.20 -0.00 23 8 0.02 0.22 0.03 0.01 -0.06 0.00 0.01 0.25 0.01 24 1 0.01 0.14 0.02 0.01 -0.07 0.00 -0.03 -0.18 -0.05 25 1 0.01 0.14 0.02 0.01 -0.07 0.00 0.03 0.18 0.05 26 8 0.02 0.22 0.03 0.01 -0.06 0.00 -0.01 -0.25 -0.01 27 1 -0.03 -0.15 0.03 0.00 -0.30 0.01 -0.01 -0.30 0.03 28 1 -0.04 -0.35 -0.01 -0.00 -0.22 0.00 -0.02 -0.22 0.01 29 1 -0.02 -0.29 -0.05 -0.01 0.12 -0.01 -0.02 0.11 -0.01 30 1 0.01 -0.03 -0.05 -0.01 0.37 -0.01 -0.01 0.32 -0.01 4 5 6 AU AG AU Frequencies -- 48.9651 63.9234 129.5951 Red. masses -- 5.7157 2.7727 7.8059 Frc consts -- 0.0081 0.0067 0.0772 IR Inten -- 1.7883 0.0000 5.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.16 -0.02 -0.03 -0.02 -0.00 0.01 0.00 2 6 -0.10 0.04 -0.16 -0.05 -0.06 -0.02 0.00 0.15 -0.00 3 6 -0.15 0.05 -0.07 -0.07 -0.03 0.01 0.01 0.07 -0.00 4 6 -0.10 0.02 0.02 -0.05 0.04 0.04 0.01 -0.10 -0.01 5 6 0.01 -0.01 0.03 -0.01 0.07 0.04 0.00 -0.15 -0.01 6 6 0.06 -0.02 -0.07 -0.00 0.03 0.01 -0.00 -0.13 -0.00 7 1 0.15 -0.05 -0.07 0.03 0.04 0.01 -0.01 -0.17 -0.00 8 6 0.07 -0.02 0.12 -0.01 0.08 0.05 -0.00 -0.05 -0.00 9 6 0.04 -0.02 0.18 0.00 0.20 0.06 -0.01 -0.26 -0.04 10 6 0.04 -0.02 0.18 -0.00 -0.20 -0.06 -0.01 -0.26 -0.04 11 6 0.07 -0.02 0.12 0.01 -0.08 -0.05 -0.00 -0.05 -0.00 12 6 0.01 -0.01 0.03 0.01 -0.07 -0.04 0.00 -0.15 -0.01 13 6 0.06 -0.02 -0.07 0.00 -0.03 -0.01 -0.00 -0.13 -0.00 14 6 0.01 0.00 -0.16 0.02 0.03 0.02 -0.00 0.01 0.00 15 6 -0.10 0.04 -0.16 0.05 0.06 0.02 0.00 0.15 -0.00 16 6 -0.15 0.05 -0.07 0.07 0.03 -0.01 0.01 0.07 -0.00 17 6 -0.10 0.02 0.02 0.05 -0.04 -0.04 0.01 -0.10 -0.01 18 1 -0.14 0.03 0.09 0.07 -0.06 -0.07 0.01 -0.13 -0.01 19 1 -0.24 0.08 -0.07 0.09 0.05 -0.01 0.01 0.16 -0.01 20 1 -0.14 0.06 -0.24 0.06 0.11 0.04 -0.00 0.30 0.00 21 1 0.05 -0.01 -0.24 0.00 0.06 0.04 -0.01 0.05 0.01 22 1 0.15 -0.05 -0.07 -0.03 -0.04 -0.01 -0.01 -0.17 -0.00 23 8 0.14 -0.03 0.11 0.01 0.02 -0.04 -0.00 0.34 0.05 24 1 0.00 -0.02 0.18 -0.03 -0.59 -0.15 -0.02 -0.27 -0.04 25 1 0.00 -0.02 0.18 0.03 0.59 0.15 -0.02 -0.27 -0.04 26 8 0.14 -0.03 0.11 -0.01 -0.02 0.04 -0.00 0.34 0.05 27 1 -0.14 0.03 0.09 -0.07 0.06 0.07 0.01 -0.13 -0.01 28 1 -0.24 0.08 -0.07 -0.09 -0.05 0.01 0.01 0.16 -0.01 29 1 -0.14 0.06 -0.24 -0.06 -0.11 -0.04 -0.00 0.30 0.00 30 1 0.05 -0.01 -0.24 -0.00 -0.06 -0.04 -0.01 0.05 0.01 7 8 9 AG AG AU Frequencies -- 132.9810 179.1117 182.1860 Red. masses -- 5.5871 3.7220 5.1295 Frc consts -- 0.0582 0.0704 0.1003 IR Inten -- 0.0000 0.0000 1.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 0.04 0.01 0.01 -0.00 0.02 0.00 2 6 0.14 -0.13 0.04 0.08 0.12 0.01 -0.00 0.15 -0.00 3 6 0.17 -0.05 -0.02 0.09 0.01 -0.02 0.00 0.00 0.00 4 6 0.12 0.10 -0.09 0.07 -0.12 -0.05 0.00 -0.16 0.00 5 6 0.05 0.14 -0.09 0.04 -0.13 -0.05 0.01 -0.16 0.00 6 6 0.02 0.12 -0.04 0.03 -0.12 -0.02 0.00 -0.16 0.00 7 1 -0.03 0.17 -0.04 0.01 -0.15 -0.02 0.01 -0.20 0.00 8 6 0.03 0.05 -0.10 0.03 0.02 -0.03 0.00 0.03 -0.00 9 6 -0.02 0.05 -0.02 -0.00 0.15 0.03 0.03 0.29 0.00 10 6 0.02 -0.05 0.02 0.00 -0.15 -0.03 0.03 0.29 0.00 11 6 -0.03 -0.05 0.10 -0.03 -0.02 0.03 0.00 0.03 -0.00 12 6 -0.05 -0.14 0.09 -0.04 0.13 0.05 0.01 -0.16 0.00 13 6 -0.02 -0.12 0.04 -0.03 0.12 0.02 0.00 -0.16 0.00 14 6 -0.06 0.02 -0.03 -0.04 -0.01 -0.01 -0.00 0.02 0.00 15 6 -0.14 0.13 -0.04 -0.08 -0.12 -0.01 -0.00 0.15 -0.00 16 6 -0.17 0.05 0.02 -0.09 -0.01 0.02 0.00 0.00 0.00 17 6 -0.12 -0.10 0.09 -0.07 0.12 0.05 0.00 -0.16 0.00 18 1 -0.14 -0.14 0.13 -0.08 0.17 0.06 0.00 -0.23 0.01 19 1 -0.23 0.12 0.02 -0.12 -0.05 0.02 0.00 0.05 -0.00 20 1 -0.17 0.28 -0.08 -0.08 -0.27 -0.02 -0.01 0.35 -0.01 21 1 -0.03 0.05 -0.09 -0.03 -0.06 -0.03 -0.00 0.09 -0.00 22 1 0.03 -0.17 0.04 -0.01 0.15 0.02 0.01 -0.20 0.00 23 8 -0.07 0.09 0.12 -0.05 -0.08 0.02 -0.03 -0.04 -0.01 24 1 0.07 -0.13 0.01 -0.00 -0.46 -0.10 0.06 0.29 -0.00 25 1 -0.07 0.13 -0.01 0.00 0.46 0.10 0.06 0.29 -0.00 26 8 0.07 -0.09 -0.12 0.05 0.08 -0.02 -0.03 -0.04 -0.01 27 1 0.14 0.14 -0.13 0.08 -0.17 -0.06 0.00 -0.23 0.01 28 1 0.23 -0.12 -0.02 0.12 0.05 -0.02 0.00 0.05 -0.00 29 1 0.17 -0.28 0.08 0.08 0.27 0.02 -0.01 0.35 -0.01 30 1 0.03 -0.05 0.09 0.03 0.06 0.03 -0.00 0.09 -0.00 10 11 12 AG AU AG Frequencies -- 221.0461 262.5711 341.8646 Red. masses -- 5.8118 5.7592 8.8440 Frc consts -- 0.1673 0.2339 0.6090 IR Inten -- 0.0000 22.2245 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.00 -0.11 -0.09 0.00 0.08 0.10 0.00 -0.08 2 6 0.08 -0.01 -0.11 0.03 0.00 0.09 0.06 0.02 -0.09 3 6 0.02 0.00 0.00 0.09 -0.01 -0.03 0.02 -0.02 -0.01 4 6 0.08 0.02 0.10 0.00 -0.01 -0.15 0.07 -0.01 0.07 5 6 0.14 0.02 0.10 -0.09 -0.02 -0.14 0.07 0.01 0.07 6 6 0.21 0.02 -0.00 -0.15 -0.01 -0.05 0.13 -0.02 0.01 7 1 0.33 0.02 0.00 -0.27 -0.01 -0.06 0.23 -0.03 0.01 8 6 0.10 -0.02 0.12 -0.00 0.00 0.00 -0.09 0.04 -0.10 9 6 0.05 -0.05 0.06 -0.07 0.02 0.19 -0.07 0.04 -0.12 10 6 -0.05 0.05 -0.06 -0.07 0.02 0.19 0.07 -0.04 0.12 11 6 -0.10 0.02 -0.12 -0.00 0.00 0.00 0.09 -0.04 0.10 12 6 -0.14 -0.02 -0.10 -0.09 -0.02 -0.14 -0.07 -0.01 -0.07 13 6 -0.21 -0.02 0.00 -0.15 -0.01 -0.05 -0.13 0.02 -0.01 14 6 -0.17 0.00 0.11 -0.09 0.00 0.08 -0.10 -0.00 0.08 15 6 -0.08 0.01 0.11 0.03 0.00 0.09 -0.06 -0.02 0.09 16 6 -0.02 -0.00 -0.00 0.09 -0.01 -0.03 -0.02 0.02 0.01 17 6 -0.08 -0.02 -0.10 0.00 -0.01 -0.15 -0.07 0.01 -0.07 18 1 -0.05 -0.02 -0.16 0.04 0.00 -0.23 -0.04 0.01 -0.12 19 1 0.09 -0.00 -0.00 0.20 -0.00 -0.03 0.06 0.04 0.01 20 1 -0.03 0.03 0.18 0.08 0.01 0.16 -0.04 -0.05 0.13 21 1 -0.21 0.01 0.17 -0.14 0.02 0.18 -0.13 -0.01 0.13 22 1 -0.33 -0.02 -0.00 -0.27 -0.01 -0.06 -0.23 0.03 -0.01 23 8 -0.11 0.03 -0.11 0.22 0.01 -0.00 0.41 -0.00 0.10 24 1 -0.15 0.12 -0.04 -0.11 0.01 0.18 0.25 -0.05 0.10 25 1 0.15 -0.12 0.04 -0.11 0.01 0.18 -0.25 0.05 -0.10 26 8 0.11 -0.03 0.11 0.22 0.01 -0.00 -0.41 0.00 -0.10 27 1 0.05 0.02 0.16 0.04 0.00 -0.23 0.04 -0.01 0.12 28 1 -0.09 0.00 0.00 0.20 -0.00 -0.03 -0.06 -0.04 -0.01 29 1 0.03 -0.03 -0.18 0.08 0.01 0.16 0.04 0.05 -0.13 30 1 0.21 -0.01 -0.17 -0.14 0.02 0.18 0.13 0.01 -0.13 13 14 15 AU AG AU Frequencies -- 395.4791 410.5947 411.5217 Red. masses -- 6.9973 2.8282 2.8653 Frc consts -- 0.6448 0.2809 0.2859 IR Inten -- 0.8708 0.0000 0.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.10 0.01 -0.14 0.00 0.01 -0.14 -0.01 2 6 -0.18 0.01 0.09 0.00 -0.01 -0.00 0.02 0.00 -0.01 3 6 -0.15 0.03 0.04 -0.00 0.15 -0.00 0.01 0.14 -0.01 4 6 -0.11 -0.03 0.03 0.00 -0.14 0.00 0.01 -0.14 -0.00 5 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.05 0.02 0.10 -0.00 0.15 -0.00 -0.00 0.15 -0.01 7 1 -0.14 0.04 0.09 -0.01 0.33 -0.01 0.00 0.32 -0.02 8 6 0.13 0.01 -0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 9 6 0.20 -0.00 -0.19 -0.00 0.00 -0.00 -0.02 0.01 0.02 10 6 0.20 -0.00 -0.19 0.00 -0.00 0.00 -0.02 0.01 0.02 11 6 0.13 0.01 -0.08 0.00 0.01 0.00 -0.01 -0.00 0.01 12 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.05 0.02 0.10 0.00 -0.15 0.00 -0.00 0.15 -0.01 14 6 -0.09 -0.05 0.10 -0.01 0.14 -0.00 0.01 -0.14 -0.01 15 6 -0.18 0.01 0.09 -0.00 0.01 0.00 0.02 0.00 -0.01 16 6 -0.15 0.03 0.04 0.00 -0.15 0.00 0.01 0.14 -0.01 17 6 -0.11 -0.03 0.03 -0.00 0.14 -0.00 0.01 -0.14 -0.00 18 1 -0.14 -0.11 0.10 -0.01 0.34 -0.01 0.02 -0.35 -0.00 19 1 -0.10 0.05 0.04 0.00 -0.31 0.01 0.01 0.30 -0.01 20 1 -0.18 0.03 0.08 -0.00 0.01 -0.00 0.02 0.00 -0.01 21 1 -0.05 -0.10 0.04 -0.01 0.31 -0.01 0.01 -0.31 0.01 22 1 -0.14 0.04 0.09 0.01 -0.33 0.01 0.00 0.32 -0.02 23 8 0.19 0.00 -0.09 0.01 -0.00 0.00 -0.02 -0.01 0.01 24 1 0.26 0.02 -0.18 -0.01 -0.04 -0.01 -0.01 0.01 0.02 25 1 0.26 0.02 -0.18 0.01 0.04 0.01 -0.01 0.01 0.02 26 8 0.19 0.00 -0.09 -0.01 0.00 -0.00 -0.02 -0.01 0.01 27 1 -0.14 -0.11 0.10 0.01 -0.34 0.01 0.02 -0.35 -0.00 28 1 -0.10 0.05 0.04 -0.00 0.31 -0.01 0.01 0.30 -0.01 29 1 -0.18 0.03 0.08 0.00 -0.01 0.00 0.02 0.00 -0.01 30 1 -0.05 -0.10 0.04 0.01 -0.31 0.01 0.01 -0.31 0.01 16 17 18 AG AU AG Frequencies -- 430.5335 448.3932 466.2445 Red. masses -- 4.0043 3.6107 5.3877 Frc consts -- 0.4373 0.4277 0.6901 IR Inten -- 0.0000 4.5908 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.03 0.02 -0.10 -0.00 0.03 0.06 0.04 2 6 -0.06 0.15 0.02 0.00 0.16 -0.01 -0.10 -0.10 0.04 3 6 -0.05 -0.08 0.03 0.00 -0.11 0.01 -0.10 0.06 0.04 4 6 -0.02 -0.07 0.05 0.01 -0.05 0.02 -0.04 0.02 0.09 5 6 0.03 0.18 0.02 0.00 0.22 0.01 0.09 -0.14 0.05 6 6 0.03 -0.05 0.05 0.02 -0.05 0.00 0.08 0.02 0.11 7 1 0.03 -0.19 0.05 0.03 -0.24 0.01 0.07 0.13 0.11 8 6 0.03 0.12 -0.06 -0.02 0.09 -0.01 0.05 -0.07 -0.16 9 6 -0.02 -0.01 -0.04 -0.05 -0.06 0.02 -0.04 0.02 -0.07 10 6 0.02 0.01 0.04 -0.05 -0.06 0.02 0.04 -0.02 0.07 11 6 -0.03 -0.12 0.06 -0.02 0.09 -0.01 -0.05 0.07 0.16 12 6 -0.03 -0.18 -0.02 0.00 0.22 0.01 -0.09 0.14 -0.05 13 6 -0.03 0.05 -0.05 0.02 -0.05 0.00 -0.08 -0.02 -0.11 14 6 -0.01 0.10 -0.03 0.02 -0.10 -0.00 -0.03 -0.06 -0.04 15 6 0.06 -0.15 -0.02 0.00 0.16 -0.01 0.10 0.10 -0.04 16 6 0.05 0.08 -0.03 0.00 -0.11 0.01 0.10 -0.06 -0.04 17 6 0.02 0.07 -0.05 0.01 -0.05 0.02 0.04 -0.02 -0.09 18 1 0.05 0.23 -0.10 0.00 -0.21 0.03 0.11 -0.14 -0.20 19 1 0.05 0.21 -0.03 -0.00 -0.28 0.01 0.12 -0.18 -0.04 20 1 0.07 -0.31 0.01 -0.01 0.33 -0.02 0.12 0.19 0.01 21 1 -0.04 0.25 0.01 0.02 -0.28 -0.00 -0.08 -0.19 0.06 22 1 -0.03 0.19 -0.05 0.03 -0.24 0.01 -0.07 -0.13 -0.11 23 8 -0.08 0.05 0.09 0.02 -0.03 -0.03 -0.11 -0.05 0.17 24 1 0.10 0.18 0.08 -0.09 -0.05 0.02 0.19 -0.17 0.03 25 1 -0.10 -0.18 -0.08 -0.09 -0.05 0.02 -0.19 0.17 -0.03 26 8 0.08 -0.05 -0.09 0.02 -0.03 -0.03 0.11 0.05 -0.17 27 1 -0.05 -0.23 0.10 0.00 -0.21 0.03 -0.11 0.14 0.20 28 1 -0.05 -0.21 0.03 -0.00 -0.28 0.01 -0.12 0.18 0.04 29 1 -0.07 0.31 -0.01 -0.01 0.33 -0.02 -0.12 -0.19 -0.01 30 1 0.04 -0.25 -0.01 0.02 -0.28 -0.00 0.08 0.19 -0.06 19 20 21 AU AG AU Frequencies -- 529.9640 633.1690 633.3990 Red. masses -- 5.3630 6.2755 6.4117 Frc consts -- 0.8875 1.4823 1.5156 IR Inten -- 20.7273 0.0000 0.4263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.01 0.23 0.02 0.05 0.24 0.01 0.05 2 6 0.02 0.04 0.00 0.06 -0.01 0.08 0.06 0.00 0.09 3 6 0.05 -0.03 -0.05 -0.07 0.02 0.24 -0.07 0.01 0.24 4 6 -0.00 0.01 -0.11 -0.21 -0.02 -0.04 -0.22 -0.00 -0.04 5 6 -0.06 0.07 -0.05 -0.06 -0.02 -0.08 -0.06 -0.01 -0.08 6 6 -0.10 0.00 -0.08 0.06 -0.01 -0.22 0.06 -0.00 -0.22 7 1 -0.14 -0.07 -0.08 -0.04 0.01 -0.22 -0.04 -0.01 -0.22 8 6 0.05 0.00 0.15 -0.00 0.05 0.00 0.00 0.00 0.01 9 6 0.23 -0.02 -0.07 -0.01 0.01 -0.01 0.00 -0.00 -0.03 10 6 0.23 -0.02 -0.07 0.01 -0.01 0.01 0.00 -0.00 -0.03 11 6 0.05 0.00 0.15 0.00 -0.05 -0.00 0.00 0.00 0.01 12 6 -0.06 0.07 -0.05 0.06 0.02 0.08 -0.06 -0.01 -0.08 13 6 -0.10 0.00 -0.08 -0.06 0.01 0.22 0.06 -0.00 -0.22 14 6 -0.07 -0.03 -0.01 -0.23 -0.02 -0.05 0.24 0.01 0.05 15 6 0.02 0.04 0.00 -0.06 0.01 -0.08 0.06 0.00 0.09 16 6 0.05 -0.03 -0.05 0.07 -0.02 -0.24 -0.07 0.01 0.24 17 6 -0.00 0.01 -0.11 0.21 0.02 0.04 -0.22 -0.00 -0.04 18 1 0.06 -0.06 -0.20 0.14 -0.00 0.16 -0.14 -0.02 -0.16 19 1 0.10 -0.11 -0.05 -0.04 -0.06 -0.24 0.04 0.00 0.24 20 1 0.06 0.05 0.06 0.09 0.02 0.17 -0.09 -0.02 -0.17 21 1 -0.11 -0.10 0.06 -0.17 -0.06 -0.16 0.17 0.01 0.16 22 1 -0.14 -0.07 -0.08 0.04 -0.01 0.22 -0.04 -0.01 -0.22 23 8 -0.12 -0.02 0.18 0.01 0.02 0.01 -0.01 -0.00 0.00 24 1 0.42 -0.00 -0.07 0.04 0.10 0.03 0.01 0.01 -0.02 25 1 0.42 -0.00 -0.07 -0.04 -0.10 -0.03 0.01 0.01 -0.02 26 8 -0.12 -0.02 0.18 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 27 1 0.06 -0.06 -0.20 -0.14 0.00 -0.16 -0.14 -0.02 -0.16 28 1 0.10 -0.11 -0.05 0.04 0.06 0.24 0.04 0.00 0.24 29 1 0.06 0.05 0.06 -0.09 -0.02 -0.17 -0.09 -0.02 -0.17 30 1 -0.11 -0.10 0.06 0.17 0.06 0.16 0.17 0.01 0.16 22 23 24 AG AU AG Frequencies -- 639.6326 651.5000 692.4432 Red. masses -- 3.0425 7.4172 6.6321 Frc consts -- 0.7334 1.8549 1.8736 IR Inten -- 0.0000 80.4487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.08 -0.01 0.11 -0.10 -0.02 -0.13 2 6 0.01 -0.08 -0.02 -0.15 0.01 0.10 0.18 0.02 -0.12 3 6 0.01 0.06 -0.01 -0.05 -0.01 -0.11 0.05 -0.01 0.18 4 6 0.03 -0.07 0.02 -0.06 -0.00 -0.15 0.05 0.02 0.20 5 6 -0.01 -0.06 0.02 0.16 0.00 -0.11 -0.17 -0.01 0.11 6 6 -0.02 -0.05 0.01 0.08 0.02 0.07 -0.11 0.01 -0.09 7 1 0.01 0.11 0.01 -0.11 0.01 0.07 0.11 0.04 -0.09 8 6 -0.01 0.23 0.03 0.15 0.00 -0.07 -0.12 -0.05 -0.04 9 6 -0.01 0.06 -0.01 0.09 -0.03 0.24 -0.05 0.01 -0.06 10 6 0.01 -0.06 0.01 0.09 -0.03 0.24 0.05 -0.01 0.06 11 6 0.01 -0.23 -0.03 0.15 0.00 -0.07 0.12 0.05 0.04 12 6 0.01 0.06 -0.02 0.16 0.00 -0.11 0.17 0.01 -0.11 13 6 0.02 0.05 -0.01 0.08 0.02 0.07 0.11 -0.01 0.09 14 6 0.03 -0.05 0.02 0.08 -0.01 0.11 0.10 0.02 0.13 15 6 -0.01 0.08 0.02 -0.15 0.01 0.10 -0.18 -0.02 0.12 16 6 -0.01 -0.06 0.01 -0.05 -0.01 -0.11 -0.05 0.01 -0.18 17 6 -0.03 0.07 -0.02 -0.06 -0.00 -0.15 -0.05 -0.02 -0.20 18 1 -0.03 -0.08 0.00 -0.14 0.02 -0.02 -0.13 -0.03 -0.07 19 1 0.02 -0.28 0.02 0.15 -0.01 -0.12 0.22 0.04 -0.18 20 1 -0.03 0.01 -0.01 -0.15 0.02 0.10 -0.17 -0.04 0.13 21 1 0.05 -0.27 0.01 0.16 -0.02 -0.03 0.21 0.04 -0.06 22 1 -0.01 -0.11 -0.01 -0.11 0.01 0.07 -0.11 -0.04 0.09 23 8 -0.02 0.07 0.00 -0.20 0.01 -0.07 -0.10 -0.02 0.05 24 1 0.06 0.46 0.13 -0.18 -0.04 0.24 0.11 -0.10 0.03 25 1 -0.06 -0.46 -0.13 -0.18 -0.04 0.24 -0.11 0.10 -0.03 26 8 0.02 -0.07 -0.00 -0.20 0.01 -0.07 0.10 0.02 -0.05 27 1 0.03 0.08 -0.00 -0.14 0.02 -0.02 0.13 0.03 0.07 28 1 -0.02 0.28 -0.02 0.15 -0.01 -0.12 -0.22 -0.04 0.18 29 1 0.03 -0.01 0.01 -0.15 0.02 0.10 0.17 0.04 -0.13 30 1 -0.05 0.27 -0.01 0.16 -0.02 -0.03 -0.21 -0.04 0.06 25 26 27 AU AG AU Frequencies -- 699.7329 700.8521 723.1674 Red. masses -- 2.1117 1.7214 1.9830 Frc consts -- 0.6092 0.4982 0.6110 IR Inten -- 47.0800 0.0000 118.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.01 0.10 -0.01 -0.01 0.00 -0.00 2 6 -0.00 0.07 -0.00 0.01 -0.05 -0.00 0.00 -0.07 0.00 3 6 0.00 -0.12 0.01 -0.00 0.10 0.00 0.00 0.01 -0.00 4 6 -0.00 0.07 0.00 0.00 -0.05 0.01 0.00 -0.07 -0.00 5 6 -0.00 -0.08 0.00 -0.01 0.07 0.00 -0.00 0.02 -0.00 6 6 -0.00 0.08 -0.00 -0.00 -0.06 -0.00 -0.00 -0.06 -0.00 7 1 -0.00 0.35 -0.01 0.01 -0.34 0.00 -0.01 0.17 -0.01 8 6 -0.00 -0.04 -0.00 -0.00 -0.01 -0.00 0.01 0.16 0.02 9 6 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.06 -0.01 10 6 -0.00 0.02 -0.00 0.00 0.01 0.00 0.01 -0.06 -0.01 11 6 -0.00 -0.04 -0.00 0.00 0.01 0.00 0.01 0.16 0.02 12 6 -0.00 -0.08 0.00 0.01 -0.07 -0.00 -0.00 0.02 -0.00 13 6 -0.00 0.08 -0.00 0.00 0.06 0.00 -0.00 -0.06 -0.00 14 6 0.00 -0.11 0.00 0.01 -0.10 0.01 -0.01 0.00 -0.00 15 6 -0.00 0.07 -0.00 -0.01 0.05 0.00 0.00 -0.07 0.00 16 6 0.00 -0.12 0.01 0.00 -0.10 -0.00 0.00 0.01 -0.00 17 6 -0.00 0.07 0.00 -0.00 0.05 -0.01 0.00 -0.07 -0.00 18 1 -0.01 0.38 -0.01 -0.01 0.37 -0.02 -0.00 0.20 -0.02 19 1 -0.01 0.06 0.00 0.00 0.14 -0.01 -0.01 0.41 -0.01 20 1 -0.01 0.42 -0.01 -0.02 0.42 -0.01 -0.00 0.27 0.00 21 1 -0.00 0.05 -0.00 0.00 0.12 -0.01 -0.02 0.38 -0.00 22 1 -0.00 0.35 -0.01 -0.01 0.34 -0.00 -0.01 0.17 -0.01 23 8 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.00 24 1 -0.00 -0.01 -0.01 -0.01 -0.04 -0.01 -0.01 -0.07 -0.01 25 1 -0.00 -0.01 -0.01 0.01 0.04 0.01 -0.01 -0.07 -0.01 26 8 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.00 27 1 -0.01 0.38 -0.01 0.01 -0.37 0.02 -0.00 0.20 -0.02 28 1 -0.01 0.06 0.00 -0.00 -0.14 0.01 -0.01 0.41 -0.01 29 1 -0.01 0.42 -0.01 0.02 -0.42 0.01 -0.00 0.27 0.00 30 1 -0.00 0.05 -0.00 -0.00 -0.12 0.01 -0.02 0.38 -0.00 28 29 30 AU AG AU Frequencies -- 778.3109 779.7377 824.1729 Red. masses -- 7.1776 1.8182 3.1216 Frc consts -- 2.5618 0.6513 1.2493 IR Inten -- 11.9505 0.0000 6.9847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 -0.10 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 2 6 0.12 0.00 -0.07 0.01 -0.08 0.00 -0.00 0.08 -0.00 3 6 0.01 0.01 0.17 0.00 -0.00 0.00 0.00 0.02 -0.00 4 6 0.02 0.00 0.15 0.00 -0.07 0.00 -0.00 0.04 -0.00 5 6 -0.06 -0.00 0.04 -0.00 0.13 -0.00 0.01 -0.17 0.00 6 6 -0.11 -0.00 -0.08 -0.00 -0.06 -0.00 -0.00 0.03 -0.00 7 1 -0.02 -0.00 -0.09 -0.00 0.00 -0.00 -0.00 0.14 -0.00 8 6 0.10 0.00 -0.13 -0.00 -0.04 -0.01 0.01 0.22 0.03 9 6 0.20 -0.03 0.20 0.01 -0.05 0.00 -0.01 -0.07 -0.01 10 6 0.20 -0.03 0.20 -0.01 0.05 -0.00 -0.01 -0.07 -0.01 11 6 0.10 0.00 -0.13 0.00 0.04 0.01 0.01 0.22 0.03 12 6 -0.06 -0.00 0.04 0.00 -0.13 0.00 0.01 -0.17 0.00 13 6 -0.11 -0.00 -0.08 0.00 0.06 0.00 -0.00 0.03 -0.00 14 6 -0.14 -0.00 -0.10 0.00 -0.01 0.00 -0.01 -0.00 -0.00 15 6 0.12 0.00 -0.07 -0.01 0.08 -0.00 -0.00 0.08 -0.00 16 6 0.01 0.01 0.17 -0.00 0.00 -0.00 0.00 0.02 -0.00 17 6 0.02 0.00 0.15 -0.00 0.07 -0.00 -0.00 0.04 -0.00 18 1 0.06 -0.00 0.09 0.01 -0.09 0.00 0.00 0.01 -0.00 19 1 -0.21 -0.02 0.18 0.01 -0.42 0.01 0.01 -0.40 0.01 20 1 0.12 -0.02 -0.07 0.01 -0.32 0.01 0.02 -0.38 0.02 21 1 -0.25 -0.02 0.09 0.01 -0.35 0.00 -0.00 -0.27 0.01 22 1 -0.02 -0.00 -0.09 0.00 -0.00 0.00 -0.00 0.14 -0.00 23 8 -0.09 0.02 -0.16 0.00 -0.01 0.00 0.00 -0.05 -0.01 24 1 0.01 -0.06 0.20 -0.04 -0.22 -0.07 -0.05 -0.09 -0.02 25 1 0.01 -0.06 0.20 0.04 0.22 0.07 -0.05 -0.09 -0.02 26 8 -0.09 0.02 -0.16 -0.00 0.01 -0.00 0.00 -0.05 -0.01 27 1 0.06 -0.00 0.09 -0.01 0.09 -0.00 0.00 0.01 -0.00 28 1 -0.21 -0.02 0.18 -0.01 0.42 -0.01 0.01 -0.40 0.01 29 1 0.12 -0.02 -0.07 -0.01 0.32 -0.01 0.02 -0.38 0.02 30 1 -0.25 -0.02 0.09 -0.01 0.35 -0.00 -0.00 -0.27 0.01 31 32 33 AU AG AG Frequencies -- 857.6444 857.7138 910.5489 Red. masses -- 1.2529 1.2517 3.6461 Frc consts -- 0.5430 0.5425 1.7811 IR Inten -- 1.2390 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.00 0.05 -0.00 0.07 0.00 0.03 2 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.03 0.01 3 6 -0.00 0.05 -0.00 0.00 -0.05 0.00 0.01 -0.01 -0.07 4 6 -0.00 0.06 -0.00 0.00 -0.06 0.00 -0.01 0.02 -0.04 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.05 0.04 0.02 6 6 0.00 -0.05 0.00 -0.00 0.05 -0.00 0.03 0.02 0.03 7 1 -0.00 0.31 -0.00 0.00 -0.31 0.00 0.06 -0.13 0.03 8 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.13 -0.11 0.05 9 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.13 0.14 -0.13 10 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.13 -0.14 0.13 11 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.13 0.11 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.05 -0.04 -0.02 13 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.03 -0.02 -0.03 14 6 0.00 -0.06 0.00 0.00 -0.05 0.00 -0.07 -0.00 -0.03 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 16 6 -0.00 0.05 -0.00 -0.00 0.05 -0.00 -0.01 0.01 0.07 17 6 -0.00 0.06 -0.00 -0.00 0.06 -0.00 0.01 -0.02 0.04 18 1 0.01 -0.37 0.01 0.01 -0.37 0.01 0.01 0.14 0.04 19 1 0.01 -0.31 0.01 0.01 -0.31 0.01 -0.08 -0.08 0.08 20 1 -0.00 0.07 -0.00 0.00 0.06 0.00 0.03 -0.17 -0.00 21 1 -0.01 0.40 -0.01 -0.01 0.39 -0.01 -0.11 -0.05 0.03 22 1 -0.00 0.31 -0.00 -0.00 0.31 -0.00 -0.06 0.13 -0.03 23 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.08 24 1 0.01 0.02 0.01 0.01 0.01 0.00 0.38 0.28 0.23 25 1 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.38 -0.28 -0.23 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.01 0.08 27 1 0.01 -0.37 0.01 -0.01 0.37 -0.01 -0.01 -0.14 -0.04 28 1 0.01 -0.31 0.01 -0.01 0.31 -0.01 0.08 0.08 -0.08 29 1 -0.00 0.07 -0.00 -0.00 -0.06 -0.00 -0.03 0.17 0.00 30 1 -0.01 0.40 -0.01 0.01 -0.39 0.01 0.11 0.05 -0.03 34 35 36 AG AU AG Frequencies -- 925.7316 952.3340 954.8890 Red. masses -- 2.2801 1.4715 1.6272 Frc consts -- 1.1513 0.7863 0.8742 IR Inten -- 0.0000 1.3630 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.00 2 6 0.00 -0.04 -0.00 -0.01 0.07 -0.00 0.01 -0.06 0.00 3 6 -0.01 -0.01 0.04 -0.00 0.03 -0.00 0.00 -0.03 -0.00 4 6 0.01 0.03 0.02 0.00 -0.09 0.00 -0.01 0.08 -0.00 5 6 0.02 0.02 -0.02 -0.00 0.06 -0.00 0.01 -0.06 0.00 6 6 -0.01 0.03 -0.01 0.00 -0.05 0.00 -0.01 0.05 -0.00 7 1 -0.03 -0.19 -0.01 0.01 0.30 -0.00 -0.01 -0.27 -0.00 8 6 0.05 -0.08 -0.04 -0.01 -0.04 -0.00 0.01 0.06 0.01 9 6 0.06 0.13 0.12 0.01 0.01 0.00 -0.01 -0.06 -0.03 10 6 -0.06 -0.13 -0.12 0.01 0.01 0.00 0.01 0.06 0.03 11 6 -0.05 0.08 0.04 -0.01 -0.04 -0.00 -0.01 -0.06 -0.01 12 6 -0.02 -0.02 0.02 -0.00 0.06 -0.00 -0.01 0.06 -0.00 13 6 0.01 -0.03 0.01 0.00 -0.05 0.00 0.01 -0.05 0.00 14 6 0.03 -0.00 0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 15 6 -0.00 0.04 0.00 -0.01 0.07 -0.00 -0.01 0.06 -0.00 16 6 0.01 0.01 -0.04 -0.00 0.03 -0.00 -0.00 0.03 0.00 17 6 -0.01 -0.03 -0.02 0.00 -0.09 0.00 0.01 -0.08 0.00 18 1 -0.02 0.21 -0.02 -0.00 0.44 -0.03 0.00 0.43 -0.03 19 1 0.05 -0.10 -0.04 0.01 -0.16 0.00 0.00 -0.16 0.01 20 1 0.01 -0.23 0.02 0.01 -0.39 0.01 -0.00 -0.36 -0.00 21 1 0.04 -0.01 -0.00 0.00 0.13 -0.01 0.01 0.15 -0.01 22 1 0.03 0.19 0.01 0.01 0.30 -0.00 0.01 0.27 0.00 23 8 0.03 -0.02 0.04 0.00 0.01 0.00 -0.00 0.01 -0.01 24 1 -0.17 0.51 0.05 0.01 -0.04 -0.01 0.03 -0.19 -0.03 25 1 0.17 -0.51 -0.05 0.01 -0.04 -0.01 -0.03 0.19 0.03 26 8 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 -0.01 0.01 27 1 0.02 -0.21 0.02 -0.00 0.44 -0.03 -0.00 -0.43 0.03 28 1 -0.05 0.10 0.04 0.01 -0.16 0.00 -0.00 0.16 -0.01 29 1 -0.01 0.23 -0.02 0.01 -0.39 0.01 0.00 0.36 0.00 30 1 -0.04 0.01 0.00 0.00 0.13 -0.01 -0.01 -0.15 0.01 37 38 39 AU AG AG Frequencies -- 991.5968 992.1149 1002.5107 Red. masses -- 1.3673 1.3983 3.8791 Frc consts -- 0.7921 0.8109 2.2970 IR Inten -- 3.1492 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.00 -0.01 -0.03 -0.00 -0.12 -0.03 -0.05 2 6 0.00 0.05 -0.00 0.00 -0.05 0.00 -0.02 0.04 0.04 3 6 0.00 -0.08 -0.00 -0.00 0.08 0.00 0.00 -0.03 0.07 4 6 -0.01 0.05 -0.00 0.00 -0.05 0.00 0.02 0.01 0.02 5 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.12 0.02 -0.03 6 6 0.00 -0.07 0.00 -0.01 0.07 -0.01 -0.03 -0.01 -0.10 7 1 0.01 0.35 -0.00 -0.01 -0.35 -0.00 -0.05 0.00 -0.11 8 6 -0.00 -0.01 -0.00 0.02 0.01 0.00 0.21 -0.03 0.03 9 6 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.05 0.04 -0.13 10 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.05 -0.04 0.13 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.21 0.03 -0.03 12 6 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.12 -0.02 0.03 13 6 0.00 -0.07 0.00 0.01 -0.07 0.01 0.03 0.01 0.10 14 6 -0.00 0.03 0.00 0.01 0.03 0.00 0.12 0.03 0.05 15 6 0.00 0.05 -0.00 -0.00 0.05 -0.00 0.02 -0.04 -0.04 16 6 0.00 -0.08 -0.00 0.00 -0.08 -0.00 -0.00 0.03 -0.07 17 6 -0.01 0.05 -0.00 -0.00 0.05 -0.00 -0.02 -0.01 -0.02 18 1 -0.00 -0.26 0.01 0.01 -0.27 -0.00 0.02 0.05 -0.12 19 1 -0.00 0.42 -0.01 -0.00 0.43 -0.02 -0.02 -0.17 -0.07 20 1 0.01 -0.27 0.01 0.00 -0.26 -0.00 -0.03 0.20 -0.14 21 1 0.00 -0.16 0.01 0.02 -0.17 -0.00 0.18 -0.13 -0.04 22 1 0.01 0.35 -0.00 0.01 0.35 0.00 0.05 -0.00 0.11 23 8 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.08 24 1 0.02 0.13 0.03 0.05 -0.03 0.01 0.42 -0.01 0.13 25 1 0.02 0.13 0.03 -0.05 0.03 -0.01 -0.42 0.01 -0.13 26 8 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.08 27 1 -0.00 -0.26 0.01 -0.01 0.27 0.00 -0.02 -0.05 0.12 28 1 -0.00 0.42 -0.01 0.00 -0.43 0.02 0.02 0.17 0.07 29 1 0.01 -0.27 0.01 -0.00 0.26 0.00 0.03 -0.20 0.14 30 1 0.00 -0.16 0.01 -0.02 0.17 0.00 -0.18 0.13 0.04 40 41 42 AU AG AU Frequencies -- 1009.8628 1011.2659 1011.9873 Red. masses -- 1.2469 1.3699 1.2382 Frc consts -- 0.7492 0.8254 0.7471 IR Inten -- 13.5612 0.0000 17.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 -0.02 0.08 -0.01 -0.00 0.05 0.00 2 6 0.02 0.04 -0.01 -0.01 -0.06 0.01 0.03 -0.04 -0.01 3 6 0.00 -0.02 -0.00 0.00 0.03 0.01 0.00 0.03 -0.00 4 6 -0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.01 5 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.05 0.02 0.00 -0.06 -0.02 0.00 -0.03 0.03 7 1 -0.01 -0.28 0.02 0.01 0.37 -0.02 0.01 0.22 0.02 8 6 0.01 0.01 0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.00 9 6 -0.01 -0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.04 -0.01 10 6 -0.01 -0.04 -0.01 0.00 -0.01 0.01 -0.00 -0.04 -0.01 11 6 0.01 0.01 0.00 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 12 6 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 13 6 -0.00 0.05 0.02 -0.00 0.06 0.02 0.00 -0.03 0.03 14 6 -0.00 -0.06 0.00 0.02 -0.08 0.01 -0.00 0.05 0.00 15 6 0.02 0.04 -0.01 0.01 0.06 -0.01 0.03 -0.04 -0.01 16 6 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 0.03 -0.00 17 6 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.02 -0.01 18 1 -0.04 0.00 0.02 -0.00 -0.09 -0.01 -0.04 0.13 -0.01 19 1 -0.01 0.10 -0.00 -0.02 0.21 -0.01 0.01 -0.19 0.00 20 1 0.03 -0.21 -0.00 0.01 -0.33 -0.02 0.02 0.24 -0.01 21 1 -0.02 0.31 0.01 0.01 0.43 -0.01 0.00 -0.28 0.01 22 1 -0.01 -0.28 0.02 -0.01 -0.37 0.02 0.01 0.22 0.02 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 24 1 0.02 0.49 0.12 0.05 0.02 0.02 0.04 0.48 0.12 25 1 0.02 0.49 0.12 -0.05 -0.02 -0.02 0.04 0.48 0.12 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 1 -0.04 0.00 0.02 0.00 0.09 0.01 -0.04 0.13 -0.01 28 1 -0.01 0.10 -0.00 0.02 -0.21 0.01 0.01 -0.19 0.00 29 1 0.03 -0.21 -0.00 -0.01 0.33 0.02 0.02 0.24 -0.01 30 1 -0.02 0.31 0.01 -0.01 -0.43 0.01 0.00 -0.28 0.01 43 44 45 AU AG AU Frequencies -- 1019.9426 1021.1072 1034.8530 Red. masses -- 4.5507 6.0854 3.9975 Frc consts -- 2.7892 3.7383 2.5223 IR Inten -- 2.9878 0.0000 171.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.07 0.01 -0.03 -0.16 -0.00 -0.10 2 6 0.19 0.01 -0.12 0.23 -0.00 -0.13 0.01 0.00 0.03 3 6 0.00 -0.00 0.01 0.01 0.00 0.06 0.03 0.00 0.13 4 6 -0.19 -0.00 -0.11 -0.24 -0.01 -0.14 -0.05 -0.00 -0.05 5 6 -0.04 -0.00 0.01 0.04 0.01 -0.01 0.13 0.01 -0.04 6 6 0.01 0.01 0.24 0.00 -0.01 0.25 0.02 -0.01 0.00 7 1 0.03 -0.02 0.25 0.03 0.06 0.26 0.15 0.04 -0.00 8 6 -0.03 0.00 -0.01 0.09 -0.01 -0.00 0.18 -0.02 0.03 9 6 0.03 0.03 0.01 -0.01 0.02 -0.02 -0.11 0.02 -0.07 10 6 0.03 0.03 0.01 0.01 -0.02 0.02 -0.11 0.02 -0.07 11 6 -0.03 0.00 -0.01 -0.09 0.01 0.00 0.18 -0.02 0.03 12 6 -0.04 -0.00 0.01 -0.04 -0.01 0.01 0.13 0.01 -0.04 13 6 0.01 0.01 0.24 -0.00 0.01 -0.25 0.02 -0.01 0.00 14 6 0.01 -0.00 0.00 0.07 -0.01 0.03 -0.16 -0.00 -0.10 15 6 0.19 0.01 -0.12 -0.23 0.00 0.13 0.01 0.00 0.03 16 6 0.00 -0.00 0.01 -0.01 -0.00 -0.06 0.03 0.00 0.13 17 6 -0.19 -0.00 -0.11 0.24 0.01 0.14 -0.05 -0.00 -0.05 18 1 -0.14 -0.04 -0.21 0.22 -0.02 0.18 -0.06 -0.01 -0.04 19 1 -0.02 0.03 -0.00 -0.02 0.02 -0.05 0.18 0.01 0.13 20 1 0.18 -0.02 -0.15 -0.25 -0.03 0.11 0.07 0.01 0.13 21 1 0.03 0.02 -0.01 0.08 0.05 0.00 -0.16 -0.02 -0.12 22 1 0.03 -0.02 0.25 -0.03 -0.06 -0.26 0.15 0.04 -0.00 23 8 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.00 0.06 24 1 0.04 -0.38 -0.08 0.15 0.03 0.03 -0.47 0.00 -0.08 25 1 0.04 -0.38 -0.08 -0.15 -0.03 -0.03 -0.47 0.00 -0.08 26 8 0.01 0.00 -0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.06 27 1 -0.14 -0.04 -0.21 -0.22 0.02 -0.18 -0.06 -0.01 -0.04 28 1 -0.02 0.03 -0.00 0.02 -0.02 0.05 0.18 0.01 0.13 29 1 0.18 -0.02 -0.15 0.25 0.03 -0.11 0.07 0.01 0.13 30 1 0.03 0.02 -0.01 -0.08 -0.05 -0.00 -0.16 -0.02 -0.12 46 47 48 AG AU AU Frequencies -- 1049.7905 1051.8844 1108.9657 Red. masses -- 2.0523 1.9411 1.6511 Frc consts -- 1.3326 1.2654 1.1964 IR Inten -- 0.0000 10.3442 4.7739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.10 0.03 0.01 0.08 -0.03 -0.00 -0.00 2 6 -0.08 -0.00 0.05 0.08 0.00 -0.04 0.02 0.00 0.05 3 6 0.05 0.00 0.11 -0.04 -0.00 -0.08 0.02 -0.00 -0.08 4 6 0.00 0.00 -0.06 -0.02 -0.00 0.05 -0.08 -0.00 0.01 5 6 -0.01 -0.00 0.00 0.04 0.01 -0.01 -0.03 -0.00 0.06 6 6 0.06 0.01 0.03 -0.05 -0.01 -0.04 0.05 0.00 -0.06 7 1 0.33 -0.03 0.03 -0.29 0.03 -0.04 0.43 -0.01 -0.06 8 6 -0.04 0.00 -0.00 0.08 -0.01 0.01 -0.02 -0.00 -0.01 9 6 -0.00 -0.00 0.00 -0.03 0.01 -0.03 0.02 0.00 0.01 10 6 0.00 0.00 -0.00 -0.03 0.01 -0.03 0.02 0.00 0.01 11 6 0.04 -0.00 0.00 0.08 -0.01 0.01 -0.02 -0.00 -0.01 12 6 0.01 0.00 -0.00 0.04 0.01 -0.01 -0.03 -0.00 0.06 13 6 -0.06 -0.01 -0.03 -0.05 -0.01 -0.04 0.05 0.00 -0.06 14 6 0.06 0.01 0.10 0.03 0.01 0.08 -0.03 -0.00 -0.00 15 6 0.08 0.00 -0.05 0.08 0.00 -0.04 0.02 0.00 0.05 16 6 -0.05 -0.00 -0.11 -0.04 -0.00 -0.08 0.02 -0.00 -0.08 17 6 -0.00 -0.00 0.06 -0.02 -0.00 0.05 -0.08 -0.00 0.01 18 1 -0.13 0.02 0.27 -0.15 0.01 0.28 -0.18 0.01 0.18 19 1 -0.32 -0.02 -0.11 -0.27 -0.01 -0.09 0.19 -0.00 -0.09 20 1 0.09 0.00 -0.05 0.11 0.00 -0.01 0.19 0.01 0.33 21 1 -0.07 -0.01 0.34 -0.11 -0.01 0.33 -0.11 0.01 0.13 22 1 -0.33 0.03 -0.03 -0.29 0.03 -0.04 0.43 -0.01 -0.06 23 8 -0.01 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.02 24 1 -0.06 -0.02 -0.01 -0.24 -0.04 -0.04 -0.01 -0.04 -0.00 25 1 0.06 0.02 0.01 -0.24 -0.04 -0.04 -0.01 -0.04 -0.00 26 8 0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.02 27 1 0.13 -0.02 -0.27 -0.15 0.01 0.28 -0.18 0.01 0.18 28 1 0.32 0.02 0.11 -0.27 -0.01 -0.09 0.19 -0.00 -0.09 29 1 -0.09 -0.00 0.05 0.11 0.00 -0.01 0.19 0.01 0.33 30 1 0.07 0.01 -0.34 -0.11 -0.01 0.33 -0.11 0.01 0.13 49 50 51 AG AU AG Frequencies -- 1109.0485 1185.3176 1185.8262 Red. masses -- 1.6099 1.1435 1.1347 Frc consts -- 1.1666 0.9466 0.9401 IR Inten -- 0.0000 13.7142 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.01 0.00 -0.04 -0.02 -0.00 0.04 2 6 0.03 0.00 0.05 0.03 0.00 0.04 -0.03 -0.00 -0.04 3 6 0.01 -0.00 -0.07 -0.03 -0.00 0.00 0.03 0.00 0.00 4 6 -0.08 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.01 -0.00 0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.05 0.00 -0.06 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 1 0.41 -0.01 -0.06 -0.19 0.00 -0.00 0.18 -0.00 0.00 8 6 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 9 6 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 12 6 0.01 0.00 -0.05 0.01 0.00 -0.00 0.00 0.00 0.00 13 6 -0.05 -0.00 0.06 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 14 6 0.04 0.00 0.00 0.01 0.00 -0.04 0.02 0.00 -0.04 15 6 -0.03 -0.00 -0.05 0.03 0.00 0.04 0.03 0.00 0.04 16 6 -0.01 0.00 0.07 -0.03 -0.00 0.00 -0.03 -0.00 -0.00 17 6 0.08 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.20 -0.01 -0.20 0.01 0.00 -0.03 0.03 0.00 -0.05 19 1 -0.17 0.00 0.08 -0.29 -0.01 0.00 -0.29 -0.01 -0.00 20 1 -0.20 -0.01 -0.34 0.25 0.01 0.42 0.24 0.01 0.41 21 1 0.13 -0.01 -0.14 0.18 -0.00 -0.32 0.19 -0.00 -0.33 22 1 -0.41 0.01 0.06 -0.19 0.00 -0.00 -0.18 0.00 -0.00 23 8 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.01 0.03 -0.02 0.07 -0.00 0.00 0.02 0.00 -0.00 25 1 0.01 -0.03 0.02 0.07 -0.00 0.00 -0.02 -0.00 0.00 26 8 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.20 0.01 0.20 0.01 0.00 -0.03 -0.03 -0.00 0.05 28 1 0.17 -0.00 -0.08 -0.29 -0.01 0.00 0.29 0.01 0.00 29 1 0.20 0.01 0.34 0.25 0.01 0.42 -0.24 -0.01 -0.41 30 1 -0.13 0.01 0.14 0.18 -0.00 -0.32 -0.19 0.00 0.33 52 53 54 AU AG AU Frequencies -- 1204.9534 1205.4023 1214.8393 Red. masses -- 1.1636 1.1624 1.9464 Frc consts -- 0.9954 0.9951 1.6925 IR Inten -- 72.2431 0.0000 224.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.00 0.03 -0.06 -0.00 -0.01 2 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.00 -0.01 3 6 0.05 0.00 -0.01 -0.04 -0.00 0.00 -0.01 0.00 0.04 4 6 -0.03 0.00 0.04 0.03 -0.00 -0.04 -0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.02 0.00 0.01 0.14 0.00 -0.08 6 6 -0.03 -0.00 0.00 0.03 0.00 0.00 0.03 -0.00 -0.01 7 1 -0.32 0.00 -0.00 0.33 -0.00 0.00 -0.08 0.01 -0.02 8 6 -0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.09 0.01 0.01 9 6 0.02 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.00 0.03 10 6 0.02 0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.03 11 6 -0.02 -0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.01 12 6 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.14 0.00 -0.08 13 6 -0.03 -0.00 0.00 -0.03 -0.00 -0.00 0.03 -0.00 -0.01 14 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.06 -0.00 -0.01 15 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.00 -0.01 16 6 0.05 0.00 -0.01 0.04 0.00 -0.00 -0.01 0.00 0.04 17 6 -0.03 0.00 0.04 -0.03 0.00 0.04 -0.01 -0.00 0.00 18 1 -0.19 0.01 0.30 -0.20 0.01 0.33 -0.13 0.02 0.22 19 1 0.42 0.01 -0.01 0.40 0.01 -0.00 0.00 -0.00 0.04 20 1 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 0.02 0.00 -0.01 21 1 0.14 -0.00 -0.24 0.12 -0.00 -0.23 -0.17 -0.00 0.17 22 1 -0.32 0.00 -0.00 -0.33 0.00 -0.00 -0.08 0.01 -0.02 23 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.07 -0.01 -0.00 -0.04 -0.01 0.02 0.57 -0.07 0.00 25 1 -0.07 -0.01 -0.00 0.04 0.01 -0.02 0.57 -0.07 0.00 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.19 0.01 0.30 0.20 -0.01 -0.33 -0.13 0.02 0.22 28 1 0.42 0.01 -0.01 -0.40 -0.01 0.00 0.00 -0.00 0.04 29 1 -0.02 -0.00 -0.04 0.02 0.00 0.04 0.02 0.00 -0.01 30 1 0.14 -0.00 -0.24 -0.12 0.00 0.23 -0.17 -0.00 0.17 55 56 57 AG AU AG Frequencies -- 1249.4397 1316.4240 1322.3955 Red. masses -- 4.3564 2.1444 1.8486 Frc consts -- 4.0069 2.1895 1.9047 IR Inten -- 0.0000 490.2788 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.01 0.03 0.00 -0.03 -0.02 0.00 0.06 2 6 -0.02 -0.00 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.03 3 6 0.03 -0.00 -0.08 -0.03 -0.00 -0.04 0.06 0.00 0.02 4 6 -0.01 -0.00 0.02 -0.02 -0.00 0.00 0.01 0.00 0.03 5 6 -0.22 -0.00 0.16 -0.01 0.00 0.12 -0.07 -0.00 -0.12 6 6 -0.07 -0.00 0.01 -0.04 -0.00 -0.02 0.03 0.00 0.02 7 1 0.05 -0.01 0.01 -0.17 -0.00 -0.02 0.24 0.00 0.02 8 6 0.23 -0.01 -0.03 0.13 -0.00 -0.00 0.01 0.00 -0.00 9 6 0.03 0.00 -0.00 -0.11 0.00 0.01 -0.01 -0.02 0.09 10 6 -0.03 -0.00 0.00 -0.11 0.00 0.01 0.01 0.02 -0.09 11 6 -0.23 0.01 0.03 0.13 -0.00 -0.00 -0.01 -0.00 0.00 12 6 0.22 0.00 -0.16 -0.01 0.00 0.12 0.07 0.00 0.12 13 6 0.07 0.00 -0.01 -0.04 -0.00 -0.02 -0.03 -0.00 -0.02 14 6 -0.09 -0.00 -0.01 0.03 0.00 -0.03 0.02 -0.00 -0.06 15 6 0.02 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.03 16 6 -0.03 0.00 0.08 -0.03 -0.00 -0.04 -0.06 -0.00 -0.02 17 6 0.01 0.00 -0.02 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 18 1 -0.15 0.01 0.27 0.12 0.01 -0.23 0.09 0.01 -0.21 19 1 -0.26 -0.01 0.08 0.27 0.00 -0.04 0.26 0.01 -0.02 20 1 0.05 0.00 0.06 0.00 -0.00 -0.00 0.01 0.00 0.01 21 1 -0.24 -0.00 0.24 -0.02 0.00 0.06 -0.12 -0.00 0.18 22 1 -0.05 0.01 -0.01 -0.17 -0.00 -0.02 -0.24 -0.00 -0.02 23 8 0.02 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.02 24 1 0.23 -0.00 0.00 0.52 -0.04 -0.01 0.47 0.01 -0.10 25 1 -0.23 0.00 -0.00 0.52 -0.04 -0.01 -0.47 -0.01 0.10 26 8 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.00 0.02 27 1 0.15 -0.01 -0.27 0.12 0.01 -0.23 -0.09 -0.01 0.21 28 1 0.26 0.01 -0.08 0.27 0.00 -0.04 -0.26 -0.01 0.02 29 1 -0.05 -0.00 -0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 30 1 0.24 0.00 -0.24 -0.02 0.00 0.06 0.12 0.00 -0.18 58 59 60 AU AG AU Frequencies -- 1335.9305 1342.5106 1363.1706 Red. masses -- 5.1530 3.1985 1.4937 Frc consts -- 5.4185 3.3965 1.6354 IR Inten -- 198.2971 0.0000 117.1451 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.14 0.06 -0.00 -0.09 0.02 0.00 -0.00 2 6 0.07 0.00 0.12 0.06 0.00 0.11 0.04 0.00 0.05 3 6 -0.16 -0.00 0.00 -0.11 -0.00 0.01 -0.01 -0.00 0.00 4 6 0.07 -0.00 -0.15 0.08 -0.00 -0.12 0.04 -0.00 -0.04 5 6 0.14 0.01 0.17 0.06 0.00 0.08 -0.04 -0.00 -0.03 6 6 -0.13 -0.00 -0.00 -0.13 -0.00 0.01 -0.08 -0.00 0.02 7 1 -0.03 0.00 0.00 0.22 0.00 0.02 0.38 0.00 0.02 8 6 -0.13 -0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 9 6 0.08 -0.00 0.00 -0.01 -0.03 0.10 -0.04 0.00 0.00 10 6 0.08 -0.00 0.00 0.01 0.03 -0.10 -0.04 0.00 0.00 11 6 -0.13 -0.00 0.00 0.04 -0.00 -0.00 0.05 0.00 0.00 12 6 0.14 0.01 0.17 -0.06 -0.00 -0.08 -0.04 -0.00 -0.03 13 6 -0.13 -0.00 -0.00 0.13 0.00 -0.01 -0.08 -0.00 0.02 14 6 0.06 -0.00 -0.14 -0.06 0.00 0.09 0.02 0.00 -0.00 15 6 0.07 0.00 0.12 -0.06 -0.00 -0.11 0.04 0.00 0.05 16 6 -0.16 -0.00 0.00 0.11 0.00 -0.01 -0.01 -0.00 0.00 17 6 0.07 -0.00 -0.15 -0.08 0.00 0.12 0.04 -0.00 -0.04 18 1 -0.02 -0.01 0.01 0.12 0.01 -0.22 -0.19 0.01 0.36 19 1 0.19 0.01 0.00 -0.01 -0.00 -0.01 -0.13 -0.00 0.00 20 1 -0.09 -0.01 -0.16 0.12 0.01 0.21 -0.10 -0.01 -0.19 21 1 -0.18 -0.00 0.27 0.02 -0.00 -0.05 0.14 0.00 -0.21 22 1 -0.03 0.00 0.00 -0.22 -0.00 -0.02 0.38 0.00 0.02 23 8 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 24 1 -0.36 0.03 0.02 0.47 0.02 -0.12 0.19 -0.03 -0.01 25 1 -0.36 0.03 0.02 -0.47 -0.02 0.12 0.19 -0.03 -0.01 26 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 27 1 -0.02 -0.01 0.01 -0.12 -0.01 0.22 -0.19 0.01 0.36 28 1 0.19 0.01 0.00 0.01 0.00 0.01 -0.13 -0.00 0.00 29 1 -0.09 -0.01 -0.16 -0.12 -0.01 -0.21 -0.10 -0.01 -0.19 30 1 -0.18 -0.00 0.27 -0.02 0.00 0.05 0.14 0.00 -0.21 61 62 63 AG AU AG Frequencies -- 1373.8591 1482.2031 1482.3575 Red. masses -- 1.4022 2.1818 2.1870 Frc consts -- 1.5594 2.8241 2.8315 IR Inten -- 0.0000 41.8327 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.09 0.00 -0.05 -0.09 -0.00 0.05 2 6 -0.03 -0.00 -0.03 -0.04 -0.00 -0.07 0.04 0.00 0.07 3 6 -0.00 -0.00 -0.00 -0.09 -0.00 0.05 0.09 0.00 -0.05 4 6 -0.02 0.00 0.02 0.07 0.00 0.01 -0.07 -0.00 -0.01 5 6 0.03 -0.00 0.04 -0.06 -0.00 -0.09 0.06 0.00 0.09 6 6 0.06 0.00 -0.01 -0.02 0.00 0.07 0.02 -0.00 -0.07 7 1 -0.31 -0.01 -0.01 0.10 0.00 0.08 -0.10 -0.00 -0.08 8 6 -0.03 0.00 -0.00 0.03 0.00 -0.01 -0.02 -0.00 0.02 9 6 -0.01 -0.02 0.08 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 10 6 0.01 0.02 -0.08 -0.01 -0.00 -0.00 0.01 0.00 -0.01 11 6 0.03 -0.00 0.00 0.03 0.00 -0.01 0.02 0.00 -0.02 12 6 -0.03 0.00 -0.04 -0.06 -0.00 -0.09 -0.06 -0.00 -0.09 13 6 -0.06 -0.00 0.01 -0.02 0.00 0.07 -0.02 0.00 0.07 14 6 0.01 0.00 0.01 0.09 0.00 -0.05 0.09 0.00 -0.05 15 6 0.03 0.00 0.03 -0.04 -0.00 -0.07 -0.04 -0.00 -0.07 16 6 0.00 0.00 0.00 -0.09 -0.00 0.05 -0.09 -0.00 0.05 17 6 0.02 -0.00 -0.02 0.07 0.00 0.01 0.07 0.00 0.01 18 1 -0.16 0.02 0.30 0.01 0.01 0.14 0.01 0.01 0.14 19 1 -0.11 -0.00 0.00 0.34 0.01 0.06 0.33 0.01 0.06 20 1 -0.08 -0.01 -0.15 0.23 0.01 0.39 0.23 0.01 0.39 21 1 0.13 0.00 -0.19 -0.10 0.00 0.29 -0.10 0.00 0.29 22 1 0.31 0.01 0.01 0.10 0.00 0.08 0.10 0.00 0.08 23 8 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.02 24 1 0.40 0.00 -0.10 0.02 0.00 -0.01 0.03 0.00 -0.02 25 1 -0.40 -0.00 0.10 0.02 0.00 -0.01 -0.03 -0.00 0.02 26 8 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.02 27 1 0.16 -0.02 -0.30 0.01 0.01 0.14 -0.01 -0.01 -0.14 28 1 0.11 0.00 -0.00 0.34 0.01 0.06 -0.33 -0.01 -0.06 29 1 0.08 0.01 0.15 0.23 0.01 0.39 -0.23 -0.01 -0.39 30 1 -0.13 -0.00 0.19 -0.10 0.00 0.29 0.10 -0.00 -0.29 64 65 66 AG AU AG Frequencies -- 1526.9674 1526.9906 1614.5415 Red. masses -- 2.1153 2.1136 5.1244 Frc consts -- 2.9059 2.9037 7.8703 IR Inten -- 0.0000 8.0277 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.02 0.00 0.11 -0.06 -0.00 -0.11 2 6 0.05 0.00 -0.05 0.05 0.00 -0.05 0.14 0.01 0.20 3 6 -0.09 -0.00 -0.02 -0.09 -0.00 -0.02 -0.13 -0.01 -0.10 4 6 -0.01 0.00 0.08 -0.01 0.00 0.08 0.01 0.00 0.14 5 6 0.09 0.00 -0.04 0.09 0.00 -0.04 -0.09 -0.00 -0.15 6 6 -0.08 -0.00 -0.04 -0.08 -0.00 -0.04 0.14 0.00 0.05 7 1 0.31 0.01 -0.04 0.31 0.01 -0.04 -0.19 -0.00 0.05 8 6 -0.02 -0.00 0.02 -0.03 -0.00 0.01 0.00 0.01 -0.08 9 6 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.04 0.00 -0.01 10 6 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.04 -0.00 0.01 11 6 0.02 0.00 -0.02 -0.03 -0.00 0.01 -0.00 -0.01 0.08 12 6 -0.09 -0.00 0.04 0.09 0.00 -0.04 0.09 0.00 0.15 13 6 0.08 0.00 0.04 -0.08 -0.00 -0.04 -0.14 -0.00 -0.05 14 6 0.02 -0.00 -0.10 -0.02 0.00 0.11 0.06 0.00 0.11 15 6 -0.05 -0.00 0.05 0.05 0.00 -0.05 -0.14 -0.01 -0.20 16 6 0.09 0.00 0.02 -0.09 -0.00 -0.02 0.13 0.01 0.10 17 6 0.01 -0.00 -0.08 -0.01 0.00 0.08 -0.01 -0.00 -0.14 18 1 -0.21 0.01 0.28 0.21 -0.01 -0.28 -0.19 0.00 0.17 19 1 -0.33 -0.01 0.03 0.33 0.01 -0.03 -0.17 -0.00 0.12 20 1 -0.09 -0.00 0.01 0.09 0.00 -0.01 0.17 0.01 0.34 21 1 -0.20 -0.00 0.27 0.20 0.00 -0.27 0.12 0.00 0.02 22 1 -0.31 -0.01 0.04 0.31 0.01 -0.04 0.19 0.00 -0.05 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 24 1 0.05 -0.00 -0.02 -0.05 0.01 0.00 0.04 -0.01 0.01 25 1 -0.05 0.00 0.02 -0.05 0.01 0.00 -0.04 0.01 -0.01 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 27 1 0.21 -0.01 -0.28 0.21 -0.01 -0.28 0.19 -0.00 -0.17 28 1 0.33 0.01 -0.03 0.33 0.01 -0.03 0.17 0.00 -0.12 29 1 0.09 0.00 -0.01 0.09 0.00 -0.01 -0.17 -0.01 -0.34 30 1 0.20 0.00 -0.27 0.20 0.00 -0.27 -0.12 -0.00 -0.02 67 68 69 AU AG AU Frequencies -- 1614.8415 1632.1046 1635.0964 Red. masses -- 5.1035 5.7196 5.2922 Frc consts -- 7.8412 8.9767 8.3363 IR Inten -- 26.3268 0.0000 87.0920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.11 -0.13 -0.00 0.16 -0.14 -0.00 0.16 2 6 0.14 0.01 0.21 0.06 -0.00 -0.08 0.08 0.00 -0.07 3 6 -0.13 -0.01 -0.10 -0.15 -0.00 0.07 -0.17 -0.00 0.06 4 6 0.00 0.00 0.14 0.12 -0.00 -0.16 0.14 -0.00 -0.16 5 6 -0.09 -0.00 -0.15 -0.07 -0.00 0.11 -0.10 -0.00 0.10 6 6 0.13 0.00 0.06 0.16 0.00 -0.08 0.19 0.00 -0.07 7 1 -0.19 -0.00 0.06 -0.21 -0.01 -0.09 -0.25 -0.01 -0.08 8 6 0.01 0.01 -0.06 -0.03 0.01 -0.12 0.01 0.01 -0.06 9 6 -0.00 -0.00 0.00 0.14 0.01 -0.04 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.14 -0.01 0.04 -0.00 -0.00 0.00 11 6 0.01 0.01 -0.06 0.03 -0.01 0.12 0.01 0.01 -0.06 12 6 -0.09 -0.00 -0.15 0.07 0.00 -0.11 -0.10 -0.00 0.10 13 6 0.13 0.00 0.06 -0.16 -0.00 0.08 0.19 0.00 -0.07 14 6 -0.06 -0.00 -0.11 0.13 0.00 -0.16 -0.14 -0.00 0.16 15 6 0.14 0.01 0.21 -0.06 0.00 0.08 0.08 0.00 -0.07 16 6 -0.13 -0.01 -0.10 0.15 0.00 -0.07 -0.17 -0.00 0.06 17 6 0.00 0.00 0.14 -0.12 0.00 0.16 0.14 -0.00 -0.16 18 1 0.20 -0.00 -0.17 0.12 -0.00 -0.26 -0.12 0.01 0.28 19 1 0.17 0.00 -0.12 -0.20 -0.01 -0.07 0.22 0.01 0.06 20 1 -0.18 -0.01 -0.34 -0.12 -0.00 0.01 0.11 0.00 -0.04 21 1 -0.13 -0.00 -0.01 -0.11 0.00 0.26 0.09 -0.00 -0.26 22 1 -0.19 -0.00 0.06 0.21 0.01 0.09 -0.25 -0.01 -0.08 23 8 -0.00 -0.01 0.05 -0.01 0.01 -0.07 0.00 -0.00 0.03 24 1 0.00 0.01 0.00 0.11 -0.01 0.04 0.04 -0.00 0.00 25 1 0.00 0.01 0.00 -0.11 0.01 -0.04 0.04 -0.00 0.00 26 8 -0.00 -0.01 0.05 0.01 -0.01 0.07 0.00 -0.00 0.03 27 1 0.20 -0.00 -0.17 -0.12 0.00 0.26 -0.12 0.01 0.28 28 1 0.17 0.00 -0.12 0.20 0.01 0.07 0.22 0.01 0.06 29 1 -0.18 -0.01 -0.34 0.12 0.00 -0.01 0.11 0.00 -0.04 30 1 -0.13 -0.00 -0.01 0.11 -0.00 -0.26 0.09 -0.00 -0.26 70 71 72 AG AU AG Frequencies -- 1652.6318 1696.4266 1729.2722 Red. masses -- 7.0980 11.6996 8.0113 Frc consts -- 11.4220 19.8378 14.1149 IR Inten -- 0.0000 264.2246 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.04 -0.00 -0.01 -0.02 -0.00 -0.01 2 6 -0.06 -0.00 -0.00 0.04 0.00 0.03 0.02 0.00 0.02 3 6 0.11 0.00 -0.02 -0.07 -0.00 -0.00 -0.03 -0.00 -0.00 4 6 -0.09 -0.00 0.06 0.05 0.00 -0.01 0.02 0.00 0.00 5 6 0.09 0.00 0.00 -0.07 0.00 -0.08 -0.03 0.00 -0.06 6 6 -0.13 -0.00 0.01 0.08 0.00 0.03 0.04 0.00 0.02 7 1 0.18 0.00 0.01 -0.13 0.00 0.04 -0.06 0.00 0.03 8 6 -0.09 0.03 -0.21 0.02 -0.06 0.53 -0.03 -0.04 0.36 9 6 0.35 0.02 -0.10 0.01 0.00 -0.03 0.30 0.03 -0.14 10 6 -0.35 -0.02 0.10 0.01 0.00 -0.03 -0.30 -0.03 0.14 11 6 0.09 -0.03 0.21 0.02 -0.06 0.53 0.03 0.04 -0.36 12 6 -0.09 -0.00 -0.00 -0.07 0.00 -0.08 0.03 -0.00 0.06 13 6 0.13 0.00 -0.01 0.08 0.00 0.03 -0.04 -0.00 -0.02 14 6 -0.08 -0.00 0.05 -0.04 -0.00 -0.01 0.02 0.00 0.01 15 6 0.06 0.00 0.00 0.04 0.00 0.03 -0.02 -0.00 -0.02 16 6 -0.11 -0.00 0.02 -0.07 -0.00 -0.00 0.03 0.00 0.00 17 6 0.09 0.00 -0.06 0.05 0.00 -0.01 -0.02 -0.00 -0.00 18 1 -0.04 0.01 0.15 0.01 0.00 0.07 -0.01 -0.00 -0.02 19 1 0.14 0.00 0.02 0.08 0.00 -0.00 -0.03 -0.00 0.00 20 1 0.03 -0.00 -0.06 -0.01 -0.00 -0.06 0.01 -0.00 0.03 21 1 -0.00 -0.00 -0.09 -0.04 -0.00 0.00 0.03 0.00 -0.01 22 1 -0.18 -0.00 -0.01 -0.13 0.00 0.04 0.06 -0.00 -0.03 23 8 -0.02 0.02 -0.14 -0.02 0.04 -0.35 0.00 -0.03 0.23 24 1 0.36 -0.03 0.10 -0.15 -0.00 -0.02 0.41 -0.05 0.15 25 1 -0.36 0.03 -0.10 -0.15 -0.00 -0.02 -0.41 0.05 -0.15 26 8 0.02 -0.02 0.14 -0.02 0.04 -0.35 -0.00 0.03 -0.23 27 1 0.04 -0.01 -0.15 0.01 0.00 0.07 0.01 0.00 0.02 28 1 -0.14 -0.00 -0.02 0.08 0.00 -0.00 0.03 0.00 -0.00 29 1 -0.03 0.00 0.06 -0.01 -0.00 -0.06 -0.01 0.00 -0.03 30 1 0.00 0.00 0.09 -0.04 -0.00 0.00 -0.03 -0.00 0.01 73 74 75 AU AG AG Frequencies -- 3164.5675 3164.5788 3175.3537 Red. masses -- 1.0861 1.0861 1.0893 Frc consts -- 6.4084 6.4085 6.4713 IR Inten -- 0.4810 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.02 2 6 -0.04 -0.00 0.02 0.04 0.00 -0.02 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.03 -0.00 0.00 0.03 -0.00 -0.00 -0.04 4 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.09 -0.00 -0.00 -0.09 -0.00 -0.00 -0.13 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 14 6 0.03 0.00 0.01 0.03 0.00 0.01 0.04 0.00 0.02 15 6 -0.04 -0.00 0.02 -0.04 -0.00 0.02 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.00 0.00 0.04 17 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 18 1 -0.08 -0.00 -0.05 -0.07 -0.00 -0.04 0.15 0.01 0.09 19 1 0.00 0.01 0.32 0.00 0.01 0.32 -0.00 -0.01 -0.47 20 1 0.42 0.01 -0.25 0.42 0.01 -0.25 -0.03 -0.00 0.02 21 1 -0.32 -0.01 -0.18 -0.32 -0.01 -0.18 -0.41 -0.02 -0.23 22 1 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.13 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.00 0.02 -0.07 25 1 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.02 0.07 26 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.08 -0.00 -0.05 0.07 0.00 0.04 -0.15 -0.01 -0.09 28 1 0.00 0.01 0.32 -0.00 -0.01 -0.32 0.00 0.01 0.47 29 1 0.42 0.01 -0.25 -0.42 -0.01 0.25 0.03 0.00 -0.02 30 1 -0.32 -0.01 -0.18 0.32 0.01 0.18 0.41 0.02 0.23 76 77 78 AU AG AU Frequencies -- 3175.3546 3184.5935 3184.6646 Red. masses -- 1.0893 1.0932 1.0931 Frc consts -- 6.4709 6.5320 6.5319 IR Inten -- 16.1238 0.0000 41.0841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.02 0.02 0.00 0.01 -0.02 -0.00 -0.01 2 6 -0.00 0.00 0.00 0.04 0.00 -0.02 -0.04 -0.00 0.02 3 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 0.00 0.00 0.02 4 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 7 1 -0.00 -0.00 -0.13 0.00 0.00 0.17 -0.00 -0.00 -0.16 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.01 10 6 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 15 6 -0.00 0.00 0.00 -0.04 -0.00 0.02 -0.04 -0.00 0.02 16 6 -0.00 -0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.02 17 6 0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 18 1 -0.15 -0.01 -0.09 0.24 0.01 0.14 0.23 0.01 0.14 19 1 0.00 0.01 0.47 -0.00 -0.01 -0.24 -0.00 -0.01 -0.25 20 1 0.03 0.00 -0.02 0.40 0.01 -0.24 0.41 0.01 -0.24 21 1 0.41 0.02 0.23 0.25 0.01 0.15 0.25 0.01 0.15 22 1 -0.00 -0.00 -0.13 -0.00 -0.00 -0.17 -0.00 -0.00 -0.16 23 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 -0.02 0.06 -0.00 0.04 -0.18 -0.00 0.03 -0.14 25 1 0.00 -0.02 0.06 0.00 -0.04 0.18 -0.00 0.03 -0.14 26 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.15 -0.01 -0.09 -0.24 -0.01 -0.14 0.23 0.01 0.14 28 1 0.00 0.01 0.47 0.00 0.01 0.24 -0.00 -0.01 -0.25 29 1 0.03 0.00 -0.02 -0.40 -0.01 0.24 0.41 0.01 -0.24 30 1 0.41 0.02 0.23 -0.25 -0.01 -0.15 0.25 0.01 0.15 79 80 81 AG AU AG Frequencies -- 3192.2821 3193.7165 3199.8410 Red. masses -- 1.0945 1.0921 1.0929 Frc consts -- 6.5713 6.5633 6.5932 IR Inten -- 0.0000 8.0844 0.0000 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 -0.02 -0.00 -0.01 2 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 3 6 0.00 -0.00 -0.03 -0.00 0.00 0.03 0.00 0.00 0.00 4 6 -0.03 -0.00 -0.02 0.03 0.00 0.02 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.06 7 1 -0.00 0.00 0.08 0.00 -0.00 -0.11 -0.00 0.01 0.66 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.01 0.04 -0.00 0.01 -0.04 0.00 0.00 -0.00 10 6 0.00 0.01 -0.04 -0.00 0.01 -0.04 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.06 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 16 6 -0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 -0.00 -0.00 17 6 0.03 0.00 0.02 0.03 0.00 0.02 0.00 0.00 0.00 18 1 -0.31 -0.01 -0.18 -0.38 -0.02 -0.22 -0.03 -0.00 -0.02 19 1 -0.00 -0.01 -0.30 -0.00 -0.01 -0.30 0.00 0.00 0.03 20 1 0.15 0.00 -0.09 0.13 0.00 -0.07 -0.07 -0.00 0.04 21 1 0.06 0.00 0.03 0.04 0.00 0.02 -0.19 -0.01 -0.11 22 1 0.00 -0.00 -0.08 0.00 -0.00 -0.11 0.00 -0.01 -0.66 23 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.01 -0.12 0.47 0.01 -0.10 0.41 -0.00 0.01 -0.05 25 1 -0.01 0.12 -0.47 0.01 -0.10 0.41 0.00 -0.01 0.05 26 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.31 0.01 0.18 -0.38 -0.02 -0.22 0.03 0.00 0.02 28 1 0.00 0.01 0.30 -0.00 -0.01 -0.30 -0.00 -0.00 -0.03 29 1 -0.15 -0.00 0.09 0.13 0.00 -0.07 0.07 0.00 -0.04 30 1 -0.06 -0.00 -0.03 0.04 0.00 0.02 0.19 0.01 0.11 82 83 84 AU AG AU Frequencies -- 3199.8752 3208.2764 3211.2190 Red. masses -- 1.0931 1.0907 1.0868 Frc consts -- 6.5944 6.6143 6.6029 IR Inten -- 14.0336 0.0000 3.4470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.02 -0.03 -0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 0.01 0.66 -0.00 0.00 0.05 -0.00 -0.00 -0.02 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.04 10 6 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.00 0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 17 6 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.03 -0.00 -0.02 18 1 -0.01 -0.00 -0.01 0.43 0.02 0.25 0.38 0.02 0.22 19 1 -0.00 -0.00 -0.06 -0.00 0.00 0.13 -0.00 0.00 0.10 20 1 0.07 0.00 -0.04 -0.03 -0.00 0.02 -0.02 -0.00 0.01 21 1 0.19 0.01 0.11 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 22 1 -0.00 0.01 0.66 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 23 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.01 0.06 0.01 -0.11 0.46 0.01 -0.13 0.52 25 1 0.00 -0.01 0.06 -0.01 0.11 -0.46 0.01 -0.13 0.52 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.01 -0.00 -0.01 -0.43 -0.02 -0.25 0.38 0.02 0.22 28 1 -0.00 -0.00 -0.06 0.00 -0.00 -0.13 -0.00 0.00 0.10 29 1 0.07 0.00 -0.04 0.03 0.00 -0.02 -0.02 -0.00 0.01 30 1 0.19 0.01 0.11 0.03 0.00 0.02 -0.02 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 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 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 236.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1155.101848 12497.401255 13639.589402 X 0.975159 0.220976 0.015305 Y -0.007521 -0.036026 0.999323 Z -0.221378 0.974614 0.033469 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07498 0.00693 0.00635 Rotational constants (GHZ): 1.56241 0.14441 0.13232 Zero-point vibrational energy 613081.5 (Joules/Mol) 146.52999 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.57 31.70 46.42 70.45 91.97 (Kelvin) 186.46 191.33 257.70 262.13 318.04 377.78 491.87 569.01 590.75 592.09 619.44 645.14 670.82 762.50 910.99 911.32 920.29 937.36 996.27 1006.76 1008.37 1040.48 1119.82 1121.87 1185.80 1233.96 1234.06 1310.08 1331.92 1370.20 1373.87 1426.69 1427.43 1442.39 1452.97 1454.99 1456.02 1467.47 1469.15 1488.92 1510.41 1513.43 1595.55 1595.67 1705.41 1706.14 1733.66 1734.31 1747.88 1797.67 1894.04 1902.63 1922.11 1931.57 1961.30 1976.68 2132.56 2132.78 2196.97 2197.00 2322.97 2323.40 2348.23 2352.54 2377.77 2440.78 2488.04 4553.11 4553.12 4568.63 4568.63 4581.92 4582.02 4592.98 4595.05 4603.86 4603.91 4615.99 4620.23 Zero-point correction= 0.233510 (Hartree/Particle) Thermal correction to Energy= 0.248664 Thermal correction to Enthalpy= 0.249608 Thermal correction to Gibbs Free Energy= 0.187021 Sum of electronic and zero-point Energies= -767.350060 Sum of electronic and thermal Energies= -767.334907 Sum of electronic and thermal Enthalpies= -767.333962 Sum of electronic and thermal Free Energies= -767.396549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.039 57.303 131.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.279 Rotational 0.889 2.981 33.642 Vibrational 154.261 51.341 55.804 Vibration 1 0.593 1.987 7.614 Vibration 2 0.593 1.985 6.442 Vibration 3 0.594 1.983 5.685 Vibration 4 0.595 1.978 4.859 Vibration 5 0.597 1.972 4.332 Vibration 6 0.612 1.924 2.952 Vibration 7 0.613 1.920 2.902 Vibration 8 0.629 1.868 2.338 Vibration 9 0.630 1.864 2.306 Vibration 10 0.648 1.809 1.951 Vibration 11 0.670 1.741 1.645 Vibration 12 0.721 1.592 1.203 Vibration 13 0.762 1.480 0.979 Vibration 14 0.775 1.447 0.925 Vibration 15 0.775 1.445 0.921 Vibration 16 0.792 1.404 0.857 Vibration 17 0.807 1.364 0.801 Vibration 18 0.824 1.325 0.748 Vibration 19 0.885 1.184 0.587 Q Log10(Q) Ln(Q) Total Bot 0.947050D-86 -86.023627 -198.076722 Total V=0 0.241882D+22 21.383603 49.237567 Vib (Bot) 0.132237-100 -100.878646 -232.281668 Vib (Bot) 1 0.169656D+02 1.229570 2.831191 Vib (Bot) 2 0.940159D+01 0.973201 2.240879 Vib (Bot) 3 0.641670D+01 0.807312 1.858904 Vib (Bot) 4 0.422226D+01 0.625544 1.440369 Vib (Bot) 5 0.322895D+01 0.509061 1.172156 Vib (Bot) 6 0.157325D+01 0.196798 0.453145 Vib (Bot) 7 0.153188D+01 0.185225 0.426496 Vib (Bot) 8 0.112171D+01 0.049882 0.114857 Vib (Bot) 9 0.110161D+01 0.042028 0.096774 Vib (Bot) 10 0.894459D+00 -0.048440 -0.111537 Vib (Bot) 11 0.738790D+00 -0.131479 -0.302742 Vib (Bot) 12 0.542512D+00 -0.265591 -0.611546 Vib (Bot) 13 0.452170D+00 -0.344698 -0.793696 Vib (Bot) 14 0.430700D+00 -0.365825 -0.842343 Vib (Bot) 15 0.429431D+00 -0.367106 -0.845294 Vib (Bot) 16 0.404535D+00 -0.393044 -0.905017 Vib (Bot) 17 0.382946D+00 -0.416862 -0.959861 Vib (Bot) 18 0.362914D+00 -0.440197 -1.013590 Vib (Bot) 19 0.301783D+00 -0.520305 -1.198047 Vib (V=0) 0.337741D+07 6.528584 15.032621 Vib (V=0) 1 0.174730D+02 1.242368 2.860658 Vib (V=0) 2 0.991488D+01 0.996287 2.294036 Vib (V=0) 3 0.693615D+01 0.841118 1.936747 Vib (V=0) 4 0.475176D+01 0.676854 1.558514 Vib (V=0) 5 0.376743D+01 0.576045 1.326393 Vib (V=0) 6 0.215079D+01 0.332599 0.765837 Vib (V=0) 7 0.211142D+01 0.324574 0.747359 Vib (V=0) 8 0.172810D+01 0.237570 0.547025 Vib (V=0) 9 0.170977D+01 0.232938 0.536360 Vib (V=0) 10 0.152472D+01 0.183191 0.421812 Vib (V=0) 11 0.139208D+01 0.143665 0.330800 Vib (V=0) 12 0.123778D+01 0.092643 0.213319 Vib (V=0) 13 0.117413D+01 0.069718 0.160532 Vib (V=0) 14 0.115993D+01 0.064430 0.148356 Vib (V=0) 15 0.115910D+01 0.064120 0.147643 Vib (V=0) 16 0.114316D+01 0.058105 0.133792 Vib (V=0) 17 0.112980D+01 0.053001 0.122040 Vib (V=0) 18 0.111782D+01 0.048373 0.111384 Vib (V=0) 19 0.108401D+01 0.035035 0.080671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.142578D+09 8.154053 18.775401 Rotational 0.502304D+07 6.700966 15.429545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001193 0.000000021 -0.000002763 2 6 0.000002733 -0.000000264 0.000003201 3 6 -0.000003978 0.000000112 0.000000177 4 6 0.000002629 0.000000055 -0.000003792 5 6 -0.000000758 -0.000000769 0.000004720 6 6 -0.000001905 0.000000054 -0.000000418 7 1 0.000000145 0.000000104 0.000000130 8 6 0.000000096 0.000000846 -0.000003149 9 6 0.000006016 0.000001530 -0.000001900 10 6 -0.000006016 -0.000001530 0.000001900 11 6 -0.000000096 -0.000000846 0.000003149 12 6 0.000000758 0.000000769 -0.000004720 13 6 0.000001905 -0.000000054 0.000000418 14 6 -0.000001193 -0.000000021 0.000002763 15 6 -0.000002733 0.000000264 -0.000003201 16 6 0.000003978 -0.000000112 -0.000000177 17 6 -0.000002629 -0.000000055 0.000003792 18 1 -0.000001517 0.000000082 -0.000000069 19 1 -0.000000561 -0.000000040 -0.000000034 20 1 0.000000356 0.000000131 0.000000337 21 1 0.000000211 -0.000000130 -0.000000771 22 1 -0.000000145 -0.000000104 -0.000000130 23 8 0.000000530 0.000000254 -0.000002295 24 1 0.000002459 0.000000475 -0.000000878 25 1 -0.000002459 -0.000000475 0.000000878 26 8 -0.000000530 -0.000000254 0.000002295 27 1 0.000001517 -0.000000082 0.000000069 28 1 0.000000561 0.000000040 0.000000034 29 1 -0.000000356 -0.000000131 -0.000000337 30 1 -0.000000211 0.000000130 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006016 RMS 0.000001887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004873 RMS 0.000001287 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 --- 0.00107 0.00149 0.00207 0.00215 0.01465 Eigenvalues --- 0.01469 0.01698 0.01698 0.01746 0.01747 Eigenvalues --- 0.02155 0.02158 0.02236 0.02330 0.02334 Eigenvalues --- 0.02427 0.02495 0.02496 0.02698 0.02700 Eigenvalues --- 0.02812 0.02814 0.02836 0.02837 0.03015 Eigenvalues --- 0.04565 0.04728 0.10228 0.10899 0.10916 Eigenvalues --- 0.11291 0.11398 0.11506 0.11895 0.12271 Eigenvalues --- 0.12420 0.12425 0.12740 0.12836 0.16082 Eigenvalues --- 0.17132 0.18464 0.18652 0.19307 0.19389 Eigenvalues --- 0.19662 0.19674 0.19686 0.20294 0.21055 Eigenvalues --- 0.22030 0.26601 0.26687 0.29189 0.29272 Eigenvalues --- 0.32741 0.33277 0.35011 0.35148 0.35499 Eigenvalues --- 0.35511 0.35633 0.35666 0.35768 0.35777 Eigenvalues --- 0.36017 0.36188 0.36967 0.37034 0.38321 Eigenvalues --- 0.38583 0.41206 0.41219 0.42796 0.42916 Eigenvalues --- 0.45620 0.45663 0.45922 0.45938 0.50427 Eigenvalues --- 0.50436 0.59483 0.78243 0.78436 Angle between quadratic step and forces= 81.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012669 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00000 0.00000 0.00001 0.00001 2.63470 R2 2.61795 -0.00000 0.00000 -0.00001 -0.00001 2.61795 R3 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R4 2.62688 -0.00000 0.00000 -0.00001 -0.00001 2.62687 R5 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R6 2.62744 0.00000 0.00000 0.00001 0.00001 2.62745 R7 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R8 2.64476 -0.00000 0.00000 -0.00001 -0.00001 2.64475 R9 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R10 2.64742 0.00000 0.00000 0.00000 0.00000 2.64743 R11 2.82603 -0.00000 0.00000 0.00000 0.00000 2.82603 R12 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 R13 2.82227 -0.00000 0.00000 0.00000 0.00000 2.82227 R14 2.30704 -0.00000 0.00000 -0.00001 -0.00001 2.30703 R15 2.52205 -0.00000 0.00000 -0.00001 -0.00001 2.52204 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.82227 -0.00000 0.00000 0.00000 0.00000 2.82227 R18 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R19 2.82603 -0.00000 0.00000 0.00000 0.00000 2.82603 R20 2.30704 -0.00000 0.00000 -0.00001 -0.00001 2.30703 R21 2.64742 0.00000 0.00000 0.00000 0.00000 2.64743 R22 2.64476 -0.00000 0.00000 -0.00001 -0.00001 2.64475 R23 2.61795 -0.00000 0.00000 -0.00001 -0.00001 2.61795 R24 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 R25 2.63470 0.00000 0.00000 0.00001 0.00001 2.63470 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.62688 -0.00000 0.00000 -0.00001 -0.00001 2.62687 R28 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R29 2.62744 0.00000 0.00000 0.00001 0.00001 2.62745 R30 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R31 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 A1 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A2 2.09483 -0.00000 0.00000 -0.00001 -0.00001 2.09482 A3 2.09344 0.00000 0.00000 0.00001 0.00001 2.09345 A4 2.09343 0.00000 0.00000 0.00000 0.00000 2.09344 A5 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09530 A6 2.09444 0.00000 0.00000 0.00001 0.00001 2.09444 A7 2.09594 -0.00000 0.00000 -0.00000 -0.00000 2.09594 A8 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A9 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A10 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A11 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 A12 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A13 2.07581 0.00000 0.00000 0.00001 0.00001 2.07582 A14 2.15027 -0.00000 0.00000 -0.00002 -0.00002 2.15026 A15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A16 2.10455 -0.00000 0.00000 -0.00001 -0.00001 2.10454 A17 2.11370 0.00000 0.00000 0.00001 0.00001 2.11371 A18 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 A19 2.07799 -0.00000 0.00000 -0.00002 -0.00002 2.07797 A20 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A21 2.09972 0.00000 0.00000 0.00001 0.00001 2.09974 A22 2.11347 0.00000 0.00000 0.00001 0.00001 2.11348 A23 2.10166 -0.00000 0.00000 -0.00004 -0.00004 2.10162 A24 2.06802 0.00000 0.00000 0.00002 0.00002 2.06804 A25 2.11347 0.00000 0.00000 0.00001 0.00001 2.11348 A26 2.06802 0.00000 0.00000 0.00002 0.00002 2.06804 A27 2.10166 -0.00000 0.00000 -0.00004 -0.00004 2.10162 A28 2.07799 -0.00000 0.00000 -0.00002 -0.00002 2.07797 A29 2.09972 0.00000 0.00000 0.00001 0.00001 2.09974 A30 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A31 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A32 2.15027 -0.00000 0.00000 -0.00002 -0.00002 2.15026 A33 2.07581 0.00000 0.00000 0.00001 0.00001 2.07582 A34 2.10455 -0.00000 0.00000 -0.00001 -0.00001 2.10454 A35 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 A36 2.11370 0.00000 0.00000 0.00001 0.00001 2.11371 A37 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A38 2.09344 0.00000 0.00000 0.00001 0.00001 2.09345 A39 2.09483 -0.00000 0.00000 -0.00001 -0.00001 2.09482 A40 2.09343 0.00000 0.00000 0.00000 0.00000 2.09344 A41 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09530 A42 2.09444 0.00000 0.00000 0.00001 0.00001 2.09444 A43 2.09594 -0.00000 0.00000 -0.00000 -0.00000 2.09594 A44 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A45 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A46 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A47 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A48 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 D1 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D2 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13944 D3 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D4 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D5 0.00836 0.00000 0.00000 0.00001 0.00001 0.00838 D6 -3.13342 -0.00000 0.00000 0.00001 0.00001 -3.13340 D7 -3.13472 0.00000 0.00000 0.00001 0.00001 -3.13471 D8 0.00669 -0.00000 0.00000 0.00001 0.00001 0.00669 D9 -0.00668 -0.00000 0.00000 -0.00002 -0.00002 -0.00670 D10 3.13549 -0.00000 0.00000 -0.00001 -0.00001 3.13547 D11 3.13570 -0.00000 0.00000 -0.00001 -0.00001 3.13569 D12 -0.00532 -0.00000 0.00000 -0.00001 -0.00001 -0.00533 D13 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D14 3.13414 0.00000 0.00000 -0.00000 -0.00000 3.13414 D15 -3.13440 0.00000 0.00000 0.00001 0.00001 -3.13439 D16 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00803 D17 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D18 3.12337 0.00000 0.00000 -0.00002 -0.00002 3.12334 D19 -3.12690 0.00000 0.00000 0.00002 0.00002 -3.12689 D20 -0.00271 -0.00000 0.00000 -0.00001 -0.00001 -0.00271 D21 -0.00724 -0.00000 0.00000 -0.00001 -0.00001 -0.00725 D22 3.13453 -0.00000 0.00000 -0.00001 -0.00001 3.13452 D23 -3.13237 -0.00000 0.00000 0.00001 0.00001 -3.13236 D24 0.00940 0.00000 0.00000 0.00001 0.00001 0.00941 D25 0.17206 0.00000 0.00000 0.00022 0.00022 0.17228 D26 -2.97662 -0.00000 0.00000 0.00020 0.00020 -2.97642 D27 -2.98675 0.00000 0.00000 0.00020 0.00020 -2.98655 D28 0.14775 -0.00000 0.00000 0.00018 0.00018 0.14793 D29 -3.01729 -0.00000 0.00000 0.00007 0.00007 -3.01723 D30 0.13426 -0.00000 0.00000 0.00009 0.00009 0.13436 D31 0.13137 -0.00000 0.00000 0.00008 0.00008 0.13145 D32 -3.00026 0.00000 0.00000 0.00011 0.00011 -3.00015 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00978 0.00000 0.00000 0.00003 0.00003 0.00980 D35 -0.00978 -0.00000 0.00000 -0.00003 -0.00003 -0.00980 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 3.01729 0.00000 0.00000 -0.00007 -0.00007 3.01723 D38 -0.13137 0.00000 0.00000 -0.00008 -0.00008 -0.13145 D39 -0.13426 0.00000 0.00000 -0.00009 -0.00009 -0.13436 D40 3.00026 -0.00000 0.00000 -0.00011 -0.00011 3.00015 D41 2.98675 -0.00000 0.00000 -0.00020 -0.00020 2.98655 D42 -0.17206 -0.00000 0.00000 -0.00022 -0.00022 -0.17228 D43 -0.14775 0.00000 0.00000 -0.00018 -0.00018 -0.14793 D44 2.97662 0.00000 0.00000 -0.00020 -0.00020 2.97642 D45 3.13237 0.00000 0.00000 -0.00001 -0.00001 3.13236 D46 -0.00940 -0.00000 0.00000 -0.00001 -0.00001 -0.00941 D47 0.00724 0.00000 0.00000 0.00001 0.00001 0.00725 D48 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13452 D49 -3.12337 -0.00000 0.00000 0.00002 0.00002 -3.12334 D50 0.00271 0.00000 0.00000 0.00001 0.00001 0.00271 D51 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D52 3.12690 -0.00000 0.00000 -0.00002 -0.00002 3.12689 D53 -0.00836 -0.00000 0.00000 -0.00001 -0.00001 -0.00838 D54 3.13472 -0.00000 0.00000 -0.00001 -0.00001 3.13471 D55 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13340 D56 -0.00669 0.00000 0.00000 -0.00001 -0.00001 -0.00669 D57 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D58 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13944 D59 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D60 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D61 0.00668 0.00000 0.00000 0.00002 0.00002 0.00670 D62 -3.13549 0.00000 0.00000 0.00001 0.00001 -3.13547 D63 -3.13570 0.00000 0.00000 0.00001 0.00001 -3.13569 D64 0.00532 0.00000 0.00000 0.00001 0.00001 0.00533 D65 -0.00777 -0.00000 0.00000 -0.00001 -0.00001 -0.00778 D66 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D67 3.13440 -0.00000 0.00000 -0.00001 -0.00001 3.13439 D68 0.00802 -0.00000 0.00000 0.00000 0.00000 0.00803 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-7.168532D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3854 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3904 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3995 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.401 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4955 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4935 -DE/DX = 0.0 ! ! R14 R(8,26) 1.2208 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3346 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0818 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4935 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0818 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4955 -DE/DX = 0.0 ! ! R20 R(11,23) 1.2208 -DE/DX = 0.0 ! ! R21 R(12,13) 1.401 -DE/DX = 0.0 ! ! R22 R(12,17) 1.3995 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3854 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0822 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3942 -DE/DX = 0.0 ! ! R26 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3901 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3904 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0299 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.0247 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.9453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9449 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.0527 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0886 -DE/DX = 0.0 ! ! A8 A(2,3,28) 120.1493 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.7621 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4171 -DE/DX = 0.0 ! ! A11 A(3,4,27) 118.793 -DE/DX = 0.0 ! ! A12 A(5,4,27) 120.784 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9349 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.2016 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.8563 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5817 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1062 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.3121 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.0602 -DE/DX = 0.0 ! ! A20 A(5,8,26) 120.6333 -DE/DX = 0.0 ! ! A21 A(9,8,26) 120.3052 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.0928 -DE/DX = 0.0 ! ! A23 A(8,9,25) 120.4162 -DE/DX = 0.0 ! ! A24 A(10,9,25) 118.4886 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.0928 -DE/DX = 0.0 ! ! A26 A(9,10,24) 118.4886 -DE/DX = 0.0 ! ! A27 A(11,10,24) 120.4162 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.0602 -DE/DX = 0.0 ! ! A29 A(10,11,23) 120.3052 -DE/DX = 0.0 ! ! A30 A(12,11,23) 120.6333 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.8563 -DE/DX = 0.0 ! ! A32 A(11,12,17) 123.2016 -DE/DX = 0.0 ! ! A33 A(13,12,17) 118.9349 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5817 -DE/DX = 0.0 ! ! A35 A(12,13,22) 118.3121 -DE/DX = 0.0 ! ! A36 A(14,13,22) 121.1062 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.0299 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.9453 -DE/DX = 0.0 ! ! A39 A(15,14,21) 120.0247 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.9449 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.0527 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.0024 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0886 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1493 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7621 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.4171 -DE/DX = 0.0 ! ! A47 A(12,17,18) 120.784 -DE/DX = 0.0 ! ! A48 A(16,17,18) 118.793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0778 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.877 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9922 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0375 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4792 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5315 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.6062 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.3831 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3828 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.6502 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.6624 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.3046 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.445 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 179.5732 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) -179.5879 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.4597 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0477 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.9557 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -179.1584 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -0.155 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4148 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5956 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.4716 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.5388 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 9.8585 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -170.548 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -171.128 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 8.4655 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -172.8782 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 7.6927 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 7.527 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) -171.9022 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 0.5601 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -0.5601 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) -180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 172.8782 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -7.527 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) -7.6927 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 171.9022 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 171.128 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -9.8585 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -8.4655 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 170.548 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.4716 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.5388 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.4148 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -179.5956 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -178.9557 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.155 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.0477 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.1584 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.4792 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.6062 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 179.5315 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.3831 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0778 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.877 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.9922 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0375 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.3828 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.6502 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.6624 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.3046 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.445 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.5732 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.5879 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.4597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.210952D+03 0.312598D+02 0.347812D+02 aniso 0.204997D+03 0.303774D+02 0.337994D+02 xx 0.324220D+03 0.480445D+02 0.534567D+02 yx 0.171600D+01 0.254285D+00 0.282931D+00 yy 0.102221D+03 0.151476D+02 0.168540D+02 zx -0.408069D+02 -0.604696D+01 -0.672815D+01 zy -0.185562D+01 -0.274975D+00 -0.305951D+00 zz 0.206413D+03 0.305873D+02 0.340330D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\22-D ec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci\\0,1\C,0.0 053634502,-0.0391394664,0.0006680002\C,0.0107507221,-0.0112674028,1.39 45996884\C,1.2174373024,0.0373126676,2.0829937353\C,2.4189721465,0.050 104755,1.3834878063\C,2.4245666231,0.0236794739,-0.0157965531\C,1.2015 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IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 3 hours 12 minutes 5.5 seconds. Elapsed time: 0 days 3 hours 12 minutes 34.0 seconds. File lengths (MBytes): RWF= 470 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 22 17:02:19 2024.